----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:46:48]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.984597535000000 1.984597535000000 6.288475605000000 b 1.984597535000000 -1.984597535000000 6.288475605000000 c 1.984597535000000 1.984597535000000 -6.288475605000000 Atomic positions (fractional): *1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *4 Sm 0.33996197958231 0.33996197958231 0.00000000000000 150.360 5 Sm 0.66003802041769 0.66003802041769 0.00000000000000 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.969195070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.969195070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.576951210000001 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 *5 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 6 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 *7 Sm 0.00000000000000 0.00000000000000 0.33996197958231 150.360 > 4 8 Sm 0.50000000000000 0.50000000000000 0.16003802041769 150.360 > 5 9 Sm 0.50000000000000 0.50000000000000 0.83996197958231 150.360 > 4 10 Sm 0.00000000000000 0.00000000000000 0.66003802041769 150.360 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.907585210000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.907585210000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.576951210000001 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 2 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 2 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 2 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 2 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 2 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 2 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 2 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 2 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 2 *37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 3 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 3 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 3 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 3 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 3 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 3 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 3 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 3 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 3 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 3 *55 Sm 0.00000000000000 0.00000000000000 0.33996197958231 150.360 > 4 56 Sm 0.33333333333333 0.00000000000000 0.33996197958231 150.360 > 4 57 Sm 0.66666666666667 0.00000000000000 0.33996197958231 150.360 > 4 58 Sm 0.00000000000000 0.33333333333333 0.33996197958231 150.360 > 4 59 Sm 0.33333333333333 0.33333333333333 0.33996197958231 150.360 > 4 60 Sm 0.66666666666667 0.33333333333333 0.33996197958231 150.360 > 4 61 Sm 0.00000000000000 0.66666666666667 0.33996197958231 150.360 > 4 62 Sm 0.33333333333333 0.66666666666667 0.33996197958231 150.360 > 4 63 Sm 0.66666666666667 0.66666666666667 0.33996197958231 150.360 > 4 64 Sm 0.16666666666667 0.16666666666667 0.16003802041769 150.360 > 5 65 Sm 0.50000000000000 0.16666666666667 0.16003802041769 150.360 > 5 66 Sm 0.83333333333333 0.16666666666667 0.16003802041769 150.360 > 5 67 Sm 0.16666666666667 0.50000000000000 0.16003802041769 150.360 > 5 68 Sm 0.50000000000000 0.50000000000000 0.16003802041769 150.360 > 5 69 Sm 0.83333333333333 0.50000000000000 0.16003802041769 150.360 > 5 70 Sm 0.16666666666667 0.83333333333333 0.16003802041769 150.360 > 5 71 Sm 0.50000000000000 0.83333333333333 0.16003802041769 150.360 > 5 72 Sm 0.83333333333333 0.83333333333333 0.16003802041769 150.360 > 5 73 Sm 0.16666666666667 0.16666666666667 0.83996197958231 150.360 > 4 74 Sm 0.50000000000000 0.16666666666667 0.83996197958231 150.360 > 4 75 Sm 0.83333333333333 0.16666666666667 0.83996197958231 150.360 > 4 76 Sm 0.16666666666667 0.50000000000000 0.83996197958231 150.360 > 4 77 Sm 0.50000000000000 0.50000000000000 0.83996197958231 150.360 > 4 78 Sm 0.83333333333333 0.50000000000000 0.83996197958231 150.360 > 4 79 Sm 0.16666666666667 0.83333333333333 0.83996197958231 150.360 > 4 80 Sm 0.50000000000000 0.83333333333333 0.83996197958231 150.360 > 4 81 Sm 0.83333333333333 0.83333333333333 0.83996197958231 150.360 > 4 82 Sm 0.00000000000000 0.00000000000000 0.66003802041769 150.360 > 5 83 Sm 0.33333333333333 0.00000000000000 0.66003802041769 150.360 > 5 84 Sm 0.66666666666667 0.00000000000000 0.66003802041769 150.360 > 5 85 Sm 0.00000000000000 0.33333333333333 0.66003802041769 150.360 > 5 86 Sm 0.33333333333333 0.33333333333333 0.66003802041769 150.360 > 5 87 Sm 0.66666666666667 0.33333333333333 0.66003802041769 150.360 > 5 88 Sm 0.00000000000000 0.66666666666667 0.66003802041769 150.360 > 5 89 Sm 0.33333333333333 0.66666666666667 0.66003802041769 150.360 > 5 90 Sm 0.66666666666667 0.66666666666667 0.66003802041769 150.360 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0167382 0.0000000 0.0000000 0.0000000 9.0167382 0.0000000 0.0000000 0.0000000 6.0411435 -------------------------- Born effective charges -------------------------- 1 O -2.9711733 0.0000000 0.0000000 0.0000000 -2.9711733 0.0000000 0.0000000 0.0000000 -2.9394010 2 O -2.9711733 0.0000000 0.0000000 0.0000000 -2.9711733 0.0000000 0.0000000 0.0000000 -2.9394010 3 Te -3.2876943 0.0000000 0.0000000 0.0000000 -3.2876943 0.0000000 0.0000000 0.0000000 -1.8292166 4 Sm 4.6150205 0.0000000 0.0000000 0.0000000 4.6150205 0.0000000 0.0000000 0.0000000 3.8540093 5 Sm 4.6150205 0.0000000 0.0000000 0.0000000 4.6150205 0.0000000 0.0000000 0.0000000 3.8540093 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 186 Number of blocks in projector: 186 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.105 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.110 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 186 Number of blocks in projector: 186 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (186, 180), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (48, 45), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:46:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:46:52]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.984597535000000 1.984597535000000 6.288475605000000 b 1.984597535000000 -1.984597535000000 6.288475605000000 c 1.984597535000000 1.984597535000000 -6.288475605000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Sm 0.33996197958231 0.33996197958231 0.00000000000000 150.360 5 Sm 0.66003802041769 0.66003802041769 0.00000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.907585210000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.907585210000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.576951210000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 10 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 10 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 10 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 10 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 10 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 10 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 Sm 0.00000000000000 0.00000000000000 0.33996197958231 150.360 > 55 56 Sm 0.33333333333333 0.00000000000000 0.33996197958231 150.360 > 55 57 Sm 0.66666666666667 0.00000000000000 0.33996197958231 150.360 > 55 58 Sm 0.00000000000000 0.33333333333333 0.33996197958231 150.360 > 55 59 Sm 0.33333333333333 0.33333333333333 0.33996197958231 150.360 > 55 60 Sm 0.66666666666667 0.33333333333333 0.33996197958231 150.360 > 55 61 Sm 0.00000000000000 0.66666666666667 0.33996197958231 150.360 > 55 62 Sm 0.33333333333333 0.66666666666667 0.33996197958231 150.360 > 55 63 Sm 0.66666666666667 0.66666666666667 0.33996197958231 150.360 > 55 64 Sm 0.16666666666667 0.16666666666667 0.16003802041769 150.360 > 64 65 Sm 0.50000000000000 0.16666666666667 0.16003802041769 150.360 > 64 66 Sm 0.83333333333333 0.16666666666667 0.16003802041769 150.360 > 64 67 Sm 0.16666666666667 0.50000000000000 0.16003802041769 150.360 > 64 68 Sm 0.50000000000000 0.50000000000000 0.16003802041769 150.360 > 64 69 Sm 0.83333333333333 0.50000000000000 0.16003802041769 150.360 > 64 70 Sm 0.16666666666667 0.83333333333333 0.16003802041769 150.360 > 64 71 Sm 0.50000000000000 0.83333333333333 0.16003802041769 150.360 > 64 72 Sm 0.83333333333333 0.83333333333333 0.16003802041769 150.360 > 64 73 Sm 0.16666666666667 0.16666666666667 0.83996197958231 150.360 > 55 74 Sm 0.50000000000000 0.16666666666667 0.83996197958231 150.360 > 55 75 Sm 0.83333333333333 0.16666666666667 0.83996197958231 150.360 > 55 76 Sm 0.16666666666667 0.50000000000000 0.83996197958231 150.360 > 55 77 Sm 0.50000000000000 0.50000000000000 0.83996197958231 150.360 > 55 78 Sm 0.83333333333333 0.50000000000000 0.83996197958231 150.360 > 55 79 Sm 0.16666666666667 0.83333333333333 0.83996197958231 150.360 > 55 80 Sm 0.50000000000000 0.83333333333333 0.83996197958231 150.360 > 55 81 Sm 0.83333333333333 0.83333333333333 0.83996197958231 150.360 > 55 82 Sm 0.00000000000000 0.00000000000000 0.66003802041769 150.360 > 64 83 Sm 0.33333333333333 0.00000000000000 0.66003802041769 150.360 > 64 84 Sm 0.66666666666667 0.00000000000000 0.66003802041769 150.360 > 64 85 Sm 0.00000000000000 0.33333333333333 0.66003802041769 150.360 > 64 86 Sm 0.33333333333333 0.33333333333333 0.66003802041769 150.360 > 64 87 Sm 0.66666666666667 0.33333333333333 0.66003802041769 150.360 > 64 88 Sm 0.00000000000000 0.66666666666667 0.66003802041769 150.360 > 64 89 Sm 0.33333333333333 0.66666666666667 0.66003802041769 150.360 > 64 90 Sm 0.66666666666667 0.66666666666667 0.66003802041769 150.360 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0167382 0.0000000 0.0000000 0.0000000 9.0167382 0.0000000 0.0000000 0.0000000 6.0411435 -------------------------- Born effective charges -------------------------- 1 O -2.9711733 0.0000000 0.0000000 0.0000000 -2.9711733 0.0000000 0.0000000 0.0000000 -2.9394010 2 O -2.9711733 0.0000000 0.0000000 0.0000000 -2.9711733 0.0000000 0.0000000 0.0000000 -2.9394010 3 Te -3.2876943 0.0000000 0.0000000 0.0000000 -3.2876943 0.0000000 0.0000000 0.0000000 -1.8292166 4 Sm 4.6150205 0.0000000 0.0000000 0.0000000 4.6150205 0.0000000 0.0000000 0.0000000 3.8540093 5 Sm 4.6150205 0.0000000 0.0000000 0.0000000 4.6150205 0.0000000 0.0000000 0.0000000 3.8540093 ---------------------------------------------------------------------------- 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:46:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:46:56]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.984597535000000 1.984597535000000 6.288475605000000 b 1.984597535000000 -1.984597535000000 6.288475605000000 c 1.984597535000000 1.984597535000000 -6.288475605000000 Atomic positions (fractional): 1 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 2 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Sm 0.33996197958231 0.33996197958231 0.00000000000000 150.360 5 Sm 0.66003802041769 0.66003802041769 0.00000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.907585210000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.907585210000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.576951210000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.25000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.25000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.25000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.25000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.25000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.25000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.25000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.25000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.25000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.25000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.25000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.25000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.25000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.25000000000000 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.75000000000000 15.999 > 1 20 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 1 21 O 0.83333333333333 0.00000000000000 0.75000000000000 15.999 > 1 22 O 0.16666666666667 0.33333333333333 0.75000000000000 15.999 > 1 23 O 0.50000000000000 0.33333333333333 0.75000000000000 15.999 > 1 24 O 0.83333333333333 0.33333333333333 0.75000000000000 15.999 > 1 25 O 0.16666666666667 0.66666666666667 0.75000000000000 15.999 > 1 26 O 0.50000000000000 0.66666666666667 0.75000000000000 15.999 > 1 27 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 1 28 O 0.00000000000000 0.16666666666667 0.75000000000000 15.999 > 10 29 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 10 30 O 0.66666666666667 0.16666666666667 0.75000000000000 15.999 > 10 31 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 32 O 0.33333333333333 0.50000000000000 0.75000000000000 15.999 > 10 33 O 0.66666666666667 0.50000000000000 0.75000000000000 15.999 > 10 34 O 0.00000000000000 0.83333333333333 0.75000000000000 15.999 > 10 35 O 0.33333333333333 0.83333333333333 0.75000000000000 15.999 > 10 36 O 0.66666666666667 0.83333333333333 0.75000000000000 15.999 > 10 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.16666666666667 0.16666666666667 0.50000000000000 127.600 > 37 47 Te 0.50000000000000 0.16666666666667 0.50000000000000 127.600 > 37 48 Te 0.83333333333333 0.16666666666667 0.50000000000000 127.600 > 37 49 Te 0.16666666666667 0.50000000000000 0.50000000000000 127.600 > 37 50 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 37 51 Te 0.83333333333333 0.50000000000000 0.50000000000000 127.600 > 37 52 Te 0.16666666666667 0.83333333333333 0.50000000000000 127.600 > 37 53 Te 0.50000000000000 0.83333333333333 0.50000000000000 127.600 > 37 54 Te 0.83333333333333 0.83333333333333 0.50000000000000 127.600 > 37 55 Sm 0.00000000000000 0.00000000000000 0.33996197958231 150.360 > 55 56 Sm 0.33333333333333 0.00000000000000 0.33996197958231 150.360 > 55 57 Sm 0.66666666666667 0.00000000000000 0.33996197958231 150.360 > 55 58 Sm 0.00000000000000 0.33333333333333 0.33996197958231 150.360 > 55 59 Sm 0.33333333333333 0.33333333333333 0.33996197958231 150.360 > 55 60 Sm 0.66666666666667 0.33333333333333 0.33996197958231 150.360 > 55 61 Sm 0.00000000000000 0.66666666666667 0.33996197958231 150.360 > 55 62 Sm 0.33333333333333 0.66666666666667 0.33996197958231 150.360 > 55 63 Sm 0.66666666666667 0.66666666666667 0.33996197958231 150.360 > 55 64 Sm 0.16666666666667 0.16666666666667 0.16003802041769 150.360 > 64 65 Sm 0.50000000000000 0.16666666666667 0.16003802041769 150.360 > 64 66 Sm 0.83333333333333 0.16666666666667 0.16003802041769 150.360 > 64 67 Sm 0.16666666666667 0.50000000000000 0.16003802041769 150.360 > 64 68 Sm 0.50000000000000 0.50000000000000 0.16003802041769 150.360 > 64 69 Sm 0.83333333333333 0.50000000000000 0.16003802041769 150.360 > 64 70 Sm 0.16666666666667 0.83333333333333 0.16003802041769 150.360 > 64 71 Sm 0.50000000000000 0.83333333333333 0.16003802041769 150.360 > 64 72 Sm 0.83333333333333 0.83333333333333 0.16003802041769 150.360 > 64 73 Sm 0.16666666666667 0.16666666666667 0.83996197958231 150.360 > 55 74 Sm 0.50000000000000 0.16666666666667 0.83996197958231 150.360 > 55 75 Sm 0.83333333333333 0.16666666666667 0.83996197958231 150.360 > 55 76 Sm 0.16666666666667 0.50000000000000 0.83996197958231 150.360 > 55 77 Sm 0.50000000000000 0.50000000000000 0.83996197958231 150.360 > 55 78 Sm 0.83333333333333 0.50000000000000 0.83996197958231 150.360 > 55 79 Sm 0.16666666666667 0.83333333333333 0.83996197958231 150.360 > 55 80 Sm 0.50000000000000 0.83333333333333 0.83996197958231 150.360 > 55 81 Sm 0.83333333333333 0.83333333333333 0.83996197958231 150.360 > 55 82 Sm 0.00000000000000 0.00000000000000 0.66003802041769 150.360 > 64 83 Sm 0.33333333333333 0.00000000000000 0.66003802041769 150.360 > 64 84 Sm 0.66666666666667 0.00000000000000 0.66003802041769 150.360 > 64 85 Sm 0.00000000000000 0.33333333333333 0.66003802041769 150.360 > 64 86 Sm 0.33333333333333 0.33333333333333 0.66003802041769 150.360 > 64 87 Sm 0.66666666666667 0.33333333333333 0.66003802041769 150.360 > 64 88 Sm 0.00000000000000 0.66666666666667 0.66003802041769 150.360 > 64 89 Sm 0.33333333333333 0.66666666666667 0.66003802041769 150.360 > 64 90 Sm 0.66666666666667 0.66666666666667 0.66003802041769 150.360 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.0167382 0.0000000 0.0000000 0.0000000 9.0167382 0.0000000 0.0000000 0.0000000 6.0411435 -------------------------- Born effective charges -------------------------- 1 O -2.9711733 0.0000000 0.0000000 0.0000000 -2.9711733 0.0000000 0.0000000 0.0000000 -2.9394010 2 O -2.9711733 0.0000000 0.0000000 0.0000000 -2.9711733 0.0000000 0.0000000 0.0000000 -2.9394010 3 Te -3.2876943 0.0000000 0.0000000 0.0000000 -3.2876943 0.0000000 0.0000000 0.0000000 -1.8292166 4 Sm 4.6150205 0.0000000 0.0000000 0.0000000 4.6150205 0.0000000 0.0000000 0.0000000 3.8540093 5 Sm 4.6150205 0.0000000 0.0000000 0.0000000 4.6150205 0.0000000 0.0000000 0.0000000 3.8540093 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 13 104 ] Grid generation matrix: [ 0 13 13 ] [ 13 0 13 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.90, Number of G-points: 287, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 140 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 2.151 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 5.756 ( 0.000 0.000 0.000) 0.000 10.724 ( 0.000 0.000 0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 12.957 ( 0.000 0.000 0.000) 0.000 14.868 ( 0.000 0.000 0.000) 0.000 14.868 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 12.003 12.003 0.000) 16.975 0.699 ( 18.000 18.000 0.000) 25.456 1.263 ( 28.776 28.776 0.000) 40.696 2.148 ( 0.157 0.157 0.000) 0.222 3.027 ( -1.729 -1.729 0.000) 2.445 3.115 ( 4.067 4.067 0.000) 5.752 3.738 ( 2.037 2.037 0.000) 2.881 3.868 ( 8.667 8.667 0.000) 12.258 5.677 ( -3.489 -3.489 0.000) 4.934 10.666 ( -2.950 -2.950 0.000) 4.172 10.875 ( -0.553 -0.553 0.000) 0.782 12.720 ( -10.874 -10.874 0.000) 15.379 13.973 ( 15.065 15.065 0.000) 21.306 14.680 ( -9.644 -9.644 0.000) 13.638 15.097 ( 10.394 10.394 0.000) 14.700 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 14.609 14.609 0.000) 20.660 1.393 ( 17.709 17.709 0.000) 25.044 2.107 ( 14.191 14.191 0.000) 20.069 2.193 ( 2.445 2.445 0.000) 3.458 2.944 ( -2.340 -2.340 0.000) 3.310 3.352 ( 7.524 7.524 0.000) 10.640 3.816 ( 1.699 1.699 0.000) 2.402 4.308 ( 13.273 13.273 0.000) 18.771 5.563 ( -1.227 -1.227 0.000) 1.736 10.502 ( -5.406 -5.406 0.000) 7.645 10.835 ( -1.584 -1.584 0.000) 2.240 12.211 ( -14.732 -14.732 0.000) 20.834 14.127 ( -18.737 -18.737 0.000) 26.498 14.722 ( 21.957 21.957 0.000) 31.052 15.564 ( 12.717 12.717 0.000) 17.984 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 16.383 16.383 0.000) 23.169 2.050 ( 15.609 15.609 0.000) 22.075 2.342 ( 5.164 5.164 0.000) 7.302 2.448 ( 5.221 5.221 0.000) 7.384 2.854 ( -2.238 -2.238 0.000) 3.164 3.594 ( 4.191 4.191 0.000) 5.928 3.863 ( 0.794 0.794 0.000) 1.123 4.849 ( 14.181 14.181 0.000) 20.055 5.635 ( 4.605 4.605 0.000) 6.513 10.257 ( -7.029 -7.029 0.000) 9.940 10.749 ( -2.865 -2.865 0.000) 4.051 11.599 ( -16.778 -16.778 0.000) 23.728 13.249 ( -26.102 -26.102 0.000) 36.913 15.565 ( 20.474 20.474 0.000) 28.955 16.033 ( 11.114 11.114 0.000) 15.718 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 16.315 16.315 0.000) 23.073 2.480 ( 5.860 5.860 0.000) 8.288 2.609 ( 3.681 3.681 0.000) 5.206 2.652 ( 10.801 10.801 0.000) 15.274 2.778 ( -1.428 -1.428 0.000) 2.019 3.723 ( 3.533 3.533 0.000) 4.996 3.883 ( 0.232 0.232 0.000) 0.327 5.378 ( 12.763 12.763 0.000) 18.050 5.830 ( 4.261 4.261 0.000) 6.027 9.986 ( -6.426 -6.426 0.000) 9.088 10.609 ( -4.374 -4.374 0.000) 6.186 10.919 ( -18.017 -18.017 0.000) 25.480 12.158 ( -29.243 -29.243 0.000) 41.355 16.257 ( 14.873 14.873 0.000) 21.033 16.408 ( 8.121 8.121 0.000) 11.485 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 1.457 1.457 0.000) 2.060 2.641 ( 2.810 2.810 0.000) 3.974 2.745 ( 3.228 3.228 0.000) 4.565 2.917 ( 12.291 12.291 0.000) 17.382 3.001 ( 6.633 6.633 0.000) 9.380 3.865 ( -1.514 -1.514 0.000) 2.141 3.902 ( 5.446 5.446 0.000) 7.702 5.810 ( 9.148 9.148 0.000) 12.938 5.921 ( 0.445 0.445 0.000) 0.629 9.794 ( -3.225 -3.225 0.000) 4.561 10.253 ( -15.368 -15.368 0.000) 21.734 10.418 ( -5.184 -5.184 0.000) 7.332 11.085 ( -24.487 -24.487 0.000) 34.630 16.659 ( 4.831 4.831 0.000) 6.832 16.710 ( 8.558 8.558 0.000) 12.104 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( -0.522 -0.522 0.000) 0.738 2.707 ( 0.736 0.736 0.000) 1.041 2.839 ( 1.362 1.362 0.000) 1.927 3.166 ( 2.040 2.040 0.000) 2.885 3.406 ( 10.991 10.991 0.000) 15.543 3.734 ( -5.619 -5.619 0.000) 7.946 4.086 ( 3.043 3.043 0.000) 4.303 5.901 ( -0.769 -0.769 0.000) 1.087 6.058 ( 3.371 3.371 0.000) 4.767 9.733 ( -0.343 -0.343 0.000) 0.485 9.813 ( -6.289 -6.289 0.000) 8.894 10.249 ( -2.807 -2.807 0.000) 3.970 10.391 ( -9.833 -9.833 0.000) 13.906 16.783 ( 1.593 1.593 0.000) 2.253 16.927 ( 2.748 2.748 0.000) 3.887 ======================= Grid point 13 (8/140) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 -19.239 -13.655) 23.592 1.248 ( 0.000 -4.813 -4.311) 6.462 2.220 ( -0.000 -9.690 2.669) 10.051 2.456 ( -0.000 -28.702 0.339) 28.704 2.953 ( -0.000 -0.089 0.085) 0.123 3.051 ( -0.000 -1.027 12.076) 12.120 3.561 ( 0.000 4.386 -0.013) 4.386 4.593 ( -0.000 -19.621 -8.050) 21.209 5.497 ( -0.000 1.744 2.850) 3.342 10.589 ( 0.000 1.355 -1.116) 1.756 11.483 ( -0.000 -18.908 -0.942) 18.931 12.297 ( 0.000 19.826 -12.060) 23.206 14.231 ( -0.000 -16.821 13.494) 21.565 14.447 ( 0.000 14.111 -0.161) 14.111 15.262 ( -0.000 -3.103 -1.590) 3.487 ======================= Grid point 14 (9/140) ======================= q-point: (-0.24 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 4.802 -13.142 -19.155) 23.721 1.152 ( 11.237 -18.785 -5.367) 22.538 1.867 ( 8.785 -22.391 -3.420) 24.294 2.169 ( 2.812 -7.836 1.439) 8.448 2.885 ( 6.467 -9.529 12.514) 17.006 3.092 ( -3.165 4.910 4.060) 7.114 3.782 ( 12.899 4.411 -3.520) 14.079 4.206 ( -0.336 -19.576 -4.556) 20.102 5.554 ( -1.270 3.765 3.792) 5.493 10.606 ( -3.353 3.599 -0.933) 5.007 10.981 ( -12.922 -10.150 -0.186) 16.433 12.551 ( -1.954 8.168 -9.091) 12.377 14.205 ( 14.703 -6.806 7.011) 17.654 14.477 ( -16.111 11.779 -0.467) 19.963 15.343 ( 12.434 -6.741 -3.949) 14.685 ======================= Grid point 17 (10/140) ======================= q-point: (-0.24 -0.01 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -3.118 15.124 -1.539) 15.519 1.669 ( 20.256 3.207 -8.362) 22.148 2.424 ( 16.166 -2.807 2.213) 16.557 2.852 ( 8.104 -1.591 0.349) 8.267 2.873 ( 0.295 -2.383 0.261) 2.416 3.187 ( 2.753 7.006 10.969) 13.304 3.576 ( -6.457 10.564 -2.001) 12.541 4.953 ( 16.224 0.973 -8.755) 18.461 5.549 ( 5.609 2.165 3.056) 6.745 10.557 ( 2.790 -4.765 -1.372) 5.690 11.617 ( 20.715 -23.734 0.174) 31.504 11.831 ( -19.511 -7.322 -7.955) 22.306 13.860 ( -19.349 -23.986 -0.238) 30.818 14.823 ( 15.379 23.624 10.765) 30.175 15.494 ( -0.482 17.916 0.680) 17.936 ======================= Grid point 18 (11/140) ======================= q-point: (-0.24 -0.01 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -3.733 21.216 0.067) 21.542 2.131 ( 17.553 6.259 -4.843) 19.255 2.709 ( 11.646 0.892 3.524) 12.200 2.787 ( -1.107 -0.927 -0.051) 1.444 2.941 ( 5.429 -3.452 -0.671) 6.468 3.360 ( -0.130 9.167 6.016) 10.965 3.655 ( -8.033 11.344 -3.831) 14.419 5.271 ( 11.131 4.991 -5.729) 13.477 5.742 ( 6.930 2.524 3.362) 8.105 10.504 ( 7.511 -11.284 -1.055) 13.596 11.266 ( -16.921 -13.314 -3.252) 21.775 11.477 ( 19.963 -30.485 0.196) 36.440 12.858 ( -24.898 -33.071 -0.203) 41.396 15.582 ( 10.055 26.737 6.615) 29.321 15.850 ( -3.165 21.389 0.578) 21.630 ======================= Grid point 19 (12/140) ======================= q-point: (-0.24 -0.01 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -1.646 20.013 0.139) 20.081 2.560 ( 10.454 7.315 -1.086) 12.806 2.725 ( -1.404 1.631 -0.612) 2.237 2.855 ( -0.943 1.637 -0.500) 1.954 3.025 ( 6.023 -0.695 2.958) 6.747 3.595 ( 3.708 10.328 1.595) 11.089 3.709 ( -5.896 9.580 -3.280) 11.718 5.574 ( 5.865 8.631 -2.633) 10.762 5.842 ( -0.413 0.719 2.632) 2.759 10.414 ( 11.952 -17.063 -0.132) 20.833 10.661 ( -13.785 -17.737 -0.964) 22.485 11.273 ( 19.779 -29.600 -0.266) 35.601 11.716 ( -24.464 -32.038 0.114) 40.310 16.172 ( -5.351 19.936 -1.139) 20.674 16.194 ( 4.190 21.405 3.437) 22.081 ======================= Grid point 20 (13/140) ======================= q-point: ( 0.76 -0.01 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -0.588 15.082 -0.569) 15.104 2.629 ( -0.869 -0.844 -0.030) 1.211 2.796 ( -4.421 1.275 0.241) 4.607 2.990 ( 1.408 12.742 0.324) 12.824 3.087 ( -2.086 3.903 2.804) 5.239 3.662 ( -6.041 3.630 -2.494) 7.476 3.964 ( 8.148 7.268 1.011) 10.965 5.769 ( -6.910 3.577 0.633) 7.806 5.815 ( -0.507 7.251 -1.211) 7.369 10.082 ( -9.126 -16.539 0.056) 18.890 10.332 ( 15.513 -18.853 0.454) 24.419 10.822 ( -11.952 -20.307 0.959) 23.583 11.116 ( 21.863 -27.827 -0.542) 35.393 16.395 ( -8.096 16.215 -3.073) 18.383 16.567 ( -1.654 14.433 1.323) 14.587 ======================= Grid point 21 (14/140) ======================= q-point: ( 0.76 -0.01 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -5.255 5.255 -0.606) 7.456 2.628 ( -0.472 0.472 -1.858) 1.975 2.719 ( -3.982 3.982 0.979) 5.716 3.088 ( -4.848 4.847 3.244) 7.584 3.169 ( -10.768 10.768 2.981) 15.517 3.617 ( -1.958 1.958 -3.875) 4.762 4.133 ( 2.711 -2.711 2.387) 4.517 5.705 ( -7.394 7.394 -1.769) 10.605 5.899 ( -5.237 5.237 -0.226) 7.410 9.802 ( 3.457 -3.457 0.106) 4.891 10.299 ( 17.666 -17.666 0.720) 24.994 10.512 ( 5.221 -5.221 1.543) 7.543 11.056 ( 25.353 -25.353 -0.479) 35.858 16.476 ( -11.828 11.828 -3.866) 17.169 16.690 ( -7.784 7.784 0.542) 11.022 ======================= Grid point 26 (15/140) ======================= q-point: (-0.48 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 2.618 -0.494) 2.665 2.404 ( -0.000 -7.351 -2.405) 7.734 2.703 ( -0.000 -3.458 2.469) 4.248 2.858 ( 0.000 7.285 1.144) 7.374 2.968 ( -0.000 -11.676 0.901) 11.711 3.170 ( -0.000 -2.213 0.501) 2.269 3.177 ( 0.000 9.319 -0.676) 9.344 5.421 ( 0.000 -1.185 -1.547) 1.948 5.828 ( -0.000 -5.430 -0.502) 5.453 10.959 ( -0.000 -13.123 -0.030) 13.123 11.262 ( 0.000 17.303 -2.361) 17.463 12.846 ( -0.000 -24.859 -0.243) 24.860 13.319 ( 0.000 23.707 -0.046) 23.707 14.863 ( -0.000 -11.667 7.229) 13.725 15.058 ( 0.000 8.528 -2.689) 8.941 ======================= Grid point 27 (16/140) ======================= q-point: (-0.48 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 15.279 5.450 -1.094) 16.258 2.181 ( 1.995 -15.083 -7.277) 16.865 2.620 ( -2.756 -8.426 6.530) 11.010 2.770 ( 1.282 -2.787 2.232) 3.794 3.016 ( 0.933 -1.007 -2.059) 2.475 3.090 ( 4.562 -5.023 4.298) 8.033 3.458 ( 11.082 8.005 -0.622) 13.685 5.378 ( 0.762 -6.090 -6.463) 8.913 5.639 ( 0.242 -11.486 2.034) 11.667 10.694 ( -5.558 -7.921 -1.452) 9.785 11.565 ( -7.644 21.209 -5.708) 23.256 12.057 ( -27.404 -23.511 0.220) 36.108 13.460 ( -26.435 22.422 -0.313) 34.664 14.880 ( 24.780 -14.855 10.974) 30.906 15.423 ( 19.718 4.211 0.549) 20.170 ======================= Grid point 28 (17/140) ======================= q-point: (-0.48 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 15.505 -0.182 -2.135) 15.653 1.997 ( 10.268 -10.806 -9.768) 17.822 2.346 ( 2.531 -15.604 3.191) 16.126 2.772 ( -3.774 -3.157 2.999) 5.762 2.826 ( -1.315 -6.408 -0.379) 6.553 3.190 ( 10.201 -5.147 5.403) 12.638 3.897 ( 15.511 9.130 -3.315) 18.301 5.116 ( -0.631 -18.891 -6.241) 19.906 5.531 ( 4.263 -5.110 4.734) 8.167 10.452 ( -10.107 -1.429 -1.990) 10.400 11.116 ( -23.121 -15.306 0.694) 27.737 11.791 ( -15.957 24.424 -9.295) 30.620 13.332 ( -29.822 23.136 -0.402) 37.747 15.106 ( 29.118 -18.484 12.993) 36.855 15.823 ( 17.771 -2.568 2.145) 18.083 ======================= Grid point 29 (18/140) ======================= q-point: (-0.48 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 10.662 -10.662 -9.660) 17.908 2.101 ( 14.432 -14.432 -2.114) 20.519 2.326 ( 5.600 -5.600 0.725) 7.952 2.500 ( 4.661 -4.661 -2.818) 7.169 2.816 ( -1.266 1.266 4.144) 4.514 3.242 ( 8.901 -8.901 6.383) 14.114 4.237 ( -0.255 0.255 -9.224) 9.231 4.828 ( 14.337 -14.337 0.817) 20.292 5.531 ( 4.481 -4.481 4.341) 7.682 10.300 ( -7.594 7.594 -1.673) 10.868 10.744 ( -1.903 1.903 0.149) 2.696 11.878 ( -22.901 22.901 -11.036) 34.215 13.260 ( -26.208 26.208 -0.396) 37.066 15.219 ( 24.168 -24.168 13.736) 36.836 15.974 ( 10.370 -10.370 2.635) 14.900 ======================= Grid point 33 (19/140) ======================= q-point: ( 0.52 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 2.231 16.347 0.314) 16.501 2.416 ( -7.347 1.697 2.756) 8.028 2.699 ( -3.467 -0.192 -2.628) 4.355 2.817 ( 2.621 -2.115 -1.921) 3.877 3.051 ( -5.168 3.286 1.763) 6.373 3.161 ( -1.429 4.490 -1.609) 4.979 3.305 ( 6.671 9.838 0.309) 11.891 5.445 ( -1.546 2.513 1.695) 3.403 5.814 ( -5.091 -1.396 0.031) 5.279 10.897 ( -12.720 -6.392 0.148) 14.237 11.194 ( 16.981 -6.974 2.152) 18.483 12.528 ( -24.732 -28.525 -0.274) 37.755 13.005 ( 24.288 -28.096 0.278) 37.140 15.129 ( -10.949 23.484 -6.438) 26.699 15.308 ( 7.576 21.827 2.295) 23.218 ======================= Grid point 34 (20/140) ======================= q-point: ( 0.52 -0.02 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 3.772 20.126 0.097) 20.476 2.257 ( -14.056 5.959 7.260) 16.905 2.614 ( -9.877 2.201 -5.636) 11.583 2.771 ( -0.780 -0.770 -1.848) 2.149 2.973 ( -5.313 -3.412 2.620) 6.836 3.264 ( -3.273 10.842 -3.321) 11.802 3.713 ( 9.740 13.823 1.977) 17.025 5.402 ( -10.028 1.831 6.315) 11.991 5.659 ( -7.711 2.103 -4.370) 9.109 10.530 ( -6.782 -11.441 1.505) 13.385 11.348 ( 18.870 -14.684 4.504) 24.330 11.471 ( -18.670 -29.830 -0.325) 35.193 12.864 ( 24.975 -33.205 0.288) 41.550 15.415 ( -13.481 28.058 -9.343) 32.500 15.835 ( 1.336 21.169 -0.870) 21.229 ======================= Grid point 35 (21/140) ======================= q-point: ( 0.52 -0.02 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -9.165 11.954 3.877) 15.554 2.269 ( -2.240 15.686 4.130) 16.374 2.460 ( -13.726 8.964 -1.009) 16.425 2.681 ( -8.305 -4.647 -0.251) 9.520 2.809 ( -1.846 -0.486 -0.087) 1.911 3.381 ( -5.438 8.895 -4.826) 11.489 4.131 ( 8.565 7.124 7.077) 13.198 5.162 ( -17.607 6.172 1.274) 18.701 5.628 ( -5.298 5.607 -4.513) 8.937 10.213 ( 1.138 -13.183 1.334) 13.299 10.783 ( -5.691 -11.350 0.393) 12.703 11.433 ( 22.448 -20.375 6.718) 31.051 12.743 ( 27.051 -30.522 0.263) 40.785 15.628 ( -17.961 24.092 -10.942) 31.981 16.135 ( -6.164 14.084 -2.377) 15.556 ======================= Grid point 39 (22/140) ======================= q-point: ( 0.28 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -0.000 -3.807 2.331) 4.464 1.642 ( 0.000 21.269 8.296) 22.829 2.464 ( 0.000 14.277 -1.509) 14.356 2.863 ( 0.000 4.740 -1.754) 5.055 2.901 ( 0.000 4.941 0.261) 4.948 3.113 ( 0.000 3.132 -11.223) 11.652 3.461 ( -0.000 -5.915 0.180) 5.918 4.946 ( -0.000 15.936 10.194) 18.917 5.528 ( 0.000 5.421 -3.055) 6.223 10.603 ( 0.000 3.226 1.311) 3.483 11.890 ( 0.000 22.765 0.696) 22.775 11.897 ( -0.000 -20.156 8.134) 21.735 14.134 ( -0.000 -18.019 0.196) 18.020 14.559 ( 0.000 15.679 -11.857) 19.657 15.280 ( -0.000 -1.516 -0.272) 1.541 ======================= Grid point 40 (23/140) ======================= q-point: ( 0.28 -0.03 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 16.123 -4.600 0.770) 16.784 2.058 ( 1.669 19.118 4.633) 19.742 2.716 ( -1.383 11.852 -2.939) 12.289 2.798 ( -0.107 -1.867 -0.518) 1.940 2.983 ( -0.556 0.795 0.869) 1.302 3.222 ( 4.242 1.366 -7.815) 8.996 3.439 ( 9.766 -7.534 1.363) 12.410 5.207 ( 1.905 9.891 8.494) 13.176 5.707 ( 1.180 9.492 -3.279) 10.112 10.668 ( -5.655 8.710 1.066) 10.439 11.464 ( -6.925 -17.369 3.969) 19.115 12.060 ( -26.630 23.733 -0.050) 35.671 13.455 ( -26.514 -22.377 0.221) 34.695 15.077 ( 23.157 10.769 -7.754) 26.689 15.432 ( 20.088 -5.893 -0.302) 20.936 ======================= Grid point 41 (24/140) ======================= q-point: ( 0.28 -0.03 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 21.715 -1.647 0.081) 21.777 2.428 ( 5.031 12.026 2.089) 13.203 2.724 ( -0.509 -2.130 -0.144) 2.194 2.825 ( 0.966 -3.098 -0.455) 3.277 3.056 ( -1.577 6.290 -2.556) 6.971 3.379 ( 10.898 2.641 -2.273) 11.442 3.502 ( 11.336 -7.043 2.157) 13.519 5.431 ( 5.915 5.506 4.848) 9.424 5.843 ( -0.652 2.501 -3.165) 4.086 10.707 ( -12.647 13.305 0.167) 18.358 10.963 ( -12.971 -14.056 1.326) 19.173 11.902 ( -34.285 23.544 -0.218) 41.592 12.369 ( -34.552 -25.338 0.202) 42.847 15.732 ( 25.548 4.403 -3.476) 26.157 15.739 ( 24.439 -7.052 0.808) 25.449 ======================= Grid point 42 (25/140) ======================= q-point: (-0.72 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 19.502 0.443 0.308) 19.509 2.641 ( 0.432 -2.350 -1.952) 3.086 2.711 ( 7.504 -1.923 0.449) 7.760 2.798 ( 5.226 -2.877 2.645) 6.526 3.064 ( -1.117 -1.632 -3.985) 4.448 3.538 ( 8.915 -6.550 1.678) 11.189 3.782 ( 11.448 10.296 -0.513) 15.405 5.631 ( 8.224 -0.035 1.700) 8.398 5.773 ( -0.903 -6.782 -1.206) 6.947 10.424 ( -17.464 -9.996 -0.254) 20.124 10.703 ( -18.571 17.234 -0.712) 25.345 11.286 ( -27.721 -19.471 -0.242) 33.876 11.709 ( -33.105 24.837 0.137) 41.386 16.020 ( 22.450 -10.268 3.416) 24.922 16.233 ( 19.890 -0.056 -1.246) 19.929 ======================= Grid point 43 (26/140) ======================= q-point: (-0.72 -0.03 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 13.011 -1.606 0.422) 13.116 2.601 ( 2.657 -2.306 -1.216) 3.722 2.684 ( 0.519 -5.773 1.186) 5.916 2.918 ( 13.536 -8.959 -0.899) 16.258 2.998 ( 3.535 -6.247 -3.797) 8.120 3.558 ( 4.740 -4.619 2.760) 7.171 4.143 ( 2.676 9.402 -2.887) 10.193 5.576 ( 5.084 -12.144 0.304) 13.169 5.772 ( 7.412 -4.118 1.997) 8.711 9.967 ( -13.257 -2.059 -0.261) 13.418 10.676 ( -12.207 -1.954 -1.279) 12.429 10.679 ( -20.328 18.592 -1.485) 27.588 11.600 ( -30.311 27.427 0.218) 40.878 16.187 ( 18.046 -13.472 4.848) 23.036 16.491 ( 12.806 -6.158 0.216) 14.211 ======================= Grid point 49 (27/140) ======================= q-point: ( 0.28 -0.03 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -17.775 3.572 11.827) 21.647 1.413 ( -6.979 14.607 4.687) 16.853 2.138 ( -12.144 -3.808 -2.161) 12.909 2.517 ( -21.584 2.133 0.525) 21.695 2.944 ( 3.159 -1.558 1.234) 3.733 3.103 ( -5.375 6.443 -14.951) 17.145 3.689 ( 5.255 11.668 2.679) 13.074 4.596 ( -19.955 0.579 6.637) 21.038 5.504 ( 0.705 0.835 -2.833) 3.037 10.550 ( 1.703 -3.990 1.247) 4.514 11.247 ( -16.827 -19.664 -0.013) 25.881 12.231 ( 20.655 -7.392 12.656) 25.327 14.199 ( 15.317 -20.265 -0.092) 25.403 14.495 ( -17.433 22.807 -12.740) 31.407 15.455 ( -4.241 15.647 0.629) 16.224 ======================= Grid point 50 (28/140) ======================= q-point: ( 0.28 -0.03 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -11.300 11.300 15.159) 22.027 1.431 ( -16.902 16.902 3.614) 24.175 2.133 ( -13.347 13.347 2.867) 19.092 2.182 ( -2.718 2.718 -1.145) 4.010 2.957 ( 1.561 -1.561 1.027) 2.435 3.121 ( -7.564 7.564 -17.588) 20.586 3.974 ( -2.571 2.571 10.641) 11.245 4.300 ( -13.283 13.283 -0.764) 18.801 5.529 ( 0.888 -0.888 -3.214) 3.450 10.516 ( 5.283 -5.283 1.350) 7.592 10.830 ( 1.741 -1.741 -0.447) 2.502 12.368 ( 15.610 -15.610 14.666) 26.504 14.130 ( 18.701 -18.701 0.260) 26.448 14.583 ( -21.733 21.733 -12.976) 33.362 15.580 ( -11.264 11.264 1.124) 15.969 ======================= Grid point 52 (29/140) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.000 16.917 -0.000) 16.917 0.524 ( 0.000 25.647 -0.000) 25.647 0.912 ( 0.000 46.050 -0.000) 46.050 2.143 ( -0.000 -0.628 0.000) 0.628 3.045 ( -0.000 -1.741 0.000) 1.741 3.064 ( 0.000 2.537 -0.000) 2.537 3.676 ( -0.000 -1.502 0.000) 1.502 3.818 ( 0.000 12.398 -0.000) 12.398 5.713 ( -0.000 -4.178 0.000) 4.178 10.696 ( -0.000 -2.704 0.000) 2.704 10.953 ( 0.000 7.078 -0.000) 7.078 12.831 ( -0.000 -12.161 0.000) 12.161 13.768 ( 0.000 10.348 -0.000) 10.348 14.820 ( -0.000 -4.957 0.000) 4.957 14.945 ( 0.000 7.180 -0.000) 7.180 ======================= Grid point 53 (30/140) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 7.070 18.773 -0.000) 20.060 1.096 ( 12.204 19.713 -0.000) 23.185 1.834 ( 9.360 26.214 -0.000) 27.835 2.184 ( 1.807 6.430 -0.000) 6.679 2.984 ( -1.635 -2.567 0.000) 3.044 3.202 ( 6.920 4.707 -0.000) 8.369 3.716 ( 7.047 -2.904 0.000) 7.622 4.153 ( 3.259 18.217 -0.000) 18.506 5.594 ( -1.587 -4.485 0.000) 4.758 10.597 ( -3.594 -3.776 0.000) 5.214 10.979 ( -12.405 10.312 -0.000) 16.132 12.443 ( -8.662 -16.867 0.000) 18.961 14.290 ( 21.217 17.437 -0.000) 27.463 14.470 ( -16.239 -12.262 0.000) 20.349 15.295 ( 14.209 9.485 -0.000) 17.084 ======================= Grid point 54 (31/140) ======================= q-point: ( 0.04 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 10.817 19.612 -0.000) 22.398 1.712 ( 18.500 11.735 -0.000) 21.907 2.174 ( 6.176 5.199 -0.000) 8.072 2.488 ( -3.501 17.327 -0.000) 17.677 2.895 ( -1.981 -2.699 0.000) 3.348 3.465 ( 8.780 3.719 -0.000) 9.535 3.792 ( 6.523 -3.326 0.000) 7.322 4.622 ( 8.522 17.579 -0.000) 19.536 5.565 ( 2.593 1.872 -0.000) 3.199 10.416 ( -8.147 -2.954 0.000) 8.666 10.904 ( -13.601 8.152 -0.000) 15.857 11.894 ( -13.231 -17.360 0.000) 21.827 13.745 ( -24.940 -20.722 0.000) 32.425 15.118 ( 25.217 18.602 -0.000) 31.336 15.769 ( 15.792 8.156 -0.000) 17.774 ======================= Grid point 55 (32/140) ======================= q-point: ( 0.04 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 13.652 18.805 -0.000) 23.239 2.185 ( 19.760 -2.302 -0.000) 19.894 2.487 ( 6.049 14.994 -0.000) 16.168 2.667 ( -5.378 11.814 -0.000) 12.981 2.809 ( -1.672 -2.379 0.000) 2.908 3.632 ( 5.989 0.157 -0.000) 5.991 3.838 ( 4.610 -2.955 0.000) 5.476 5.134 ( 11.660 14.393 -0.000) 18.524 5.736 ( 5.143 5.485 -0.000) 7.519 10.178 ( -12.161 -0.766 0.000) 12.185 10.774 ( -13.103 5.255 -0.000) 14.117 11.263 ( -16.940 -17.506 0.000) 24.360 12.736 ( -30.276 -26.805 0.000) 40.437 15.903 ( 21.515 14.349 -0.000) 25.861 16.192 ( 14.054 5.199 -0.000) 14.985 ======================= Grid point 56 (33/140) ======================= q-point: ( 0.04 -0.04 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 14.593 -3.202 -0.000) 14.940 2.493 ( 11.593 13.266 -0.000) 17.618 2.761 ( -2.639 6.984 -0.000) 7.466 2.766 ( 2.312 0.989 -0.000) 2.514 2.883 ( 4.844 11.737 -0.000) 12.697 3.778 ( 7.392 2.490 -0.000) 7.800 3.853 ( 2.746 -3.210 0.000) 4.224 5.604 ( 11.605 10.048 -0.000) 15.350 5.890 ( 2.522 1.610 -0.000) 2.992 9.950 ( -12.341 2.660 0.000) 12.624 10.583 ( -18.251 -16.211 0.000) 24.411 10.601 ( -13.555 3.746 0.000) 14.063 11.613 ( -29.499 -26.570 0.000) 39.701 16.481 ( 15.180 8.306 -0.000) 17.304 16.506 ( 11.009 2.006 -0.000) 11.190 ======================= Grid point 57 (34/140) ======================= q-point: ( 0.04 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( -0.901 -0.544 0.000) 1.052 2.630 ( 8.082 -1.526 -0.000) 8.225 2.821 ( -0.263 2.138 -0.000) 2.154 3.116 ( 2.852 4.703 -0.000) 5.500 3.153 ( 14.558 10.790 -0.000) 18.121 3.794 ( -0.655 -5.746 0.000) 5.783 3.994 ( 6.403 4.269 -0.000) 7.696 5.900 ( 0.690 -2.680 0.000) 2.768 5.943 ( 8.280 4.288 -0.000) 9.324 9.824 ( -9.247 5.981 -0.000) 11.013 9.996 ( -12.768 -11.088 0.000) 16.911 10.415 ( -13.748 5.306 0.000) 14.736 10.691 ( -20.253 -15.421 0.000) 25.456 16.695 ( 7.566 -1.064 -0.000) 7.641 16.816 ( 8.839 2.418 -0.000) 9.163 ======================= Grid point 58 (35/140) ======================= q-point: ( 0.04 -0.04 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( -0.112 0.112 -0.000) 0.158 2.695 ( 2.000 -2.000 0.000) 2.828 2.838 ( 1.476 -1.476 0.000) 2.088 3.187 ( -0.010 0.010 -0.000) 0.014 3.530 ( 4.660 -4.660 0.000) 6.590 3.613 ( 0.401 -0.401 0.000) 0.566 4.113 ( 0.267 -0.267 0.000) 0.378 5.869 ( 2.388 -2.388 0.000) 3.377 6.068 ( 2.394 -2.394 0.000) 3.385 9.748 ( 0.093 -0.093 0.000) 0.131 9.800 ( -7.122 7.122 -0.000) 10.073 10.323 ( -10.397 10.397 -0.000) 14.704 10.332 ( -3.672 3.672 -0.000) 5.192 16.758 ( 4.199 -4.199 0.000) 5.938 16.924 ( 3.113 -3.113 0.000) 4.402 ======================= Grid point 66 (36/140) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.000 -14.163 -20.544) 24.953 1.029 ( -0.000 -17.193 -6.505) 18.382 1.803 ( -0.000 -37.464 -4.462) 37.729 2.112 ( -0.000 -1.854 3.365) 3.842 2.817 ( -0.000 -11.481 14.428) 18.438 3.139 ( 0.000 7.867 0.059) 7.867 3.632 ( 0.000 2.927 0.124) 2.929 4.217 ( -0.000 -18.420 -6.488) 19.530 5.568 ( -0.000 4.799 4.059) 6.286 10.639 ( 0.000 3.341 -0.712) 3.416 11.167 ( -0.000 -13.516 -1.134) 13.563 12.519 ( -0.000 -4.288 1.538) 4.556 14.060 ( 0.000 6.581 -2.077) 6.901 14.678 ( 0.000 9.689 -0.089) 9.690 15.181 ( 0.000 -4.323 -6.367) 7.696 ======================= Grid point 67 (37/140) ======================= q-point: (-0.20 -0.05 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 6.948 -6.948 -23.862) 25.807 0.784 ( 15.942 -15.942 -7.905) 23.891 1.360 ( 25.009 -25.009 -10.579) 36.916 2.124 ( 0.491 -0.491 2.399) 2.498 2.662 ( 12.279 -12.279 20.289) 26.705 3.226 ( -8.562 8.562 -1.624) 12.217 3.862 ( 8.552 -8.552 0.533) 12.107 3.863 ( 2.735 -2.735 -7.314) 8.273 5.626 ( -3.183 3.183 4.484) 6.353 10.672 ( -2.744 2.744 -0.577) 3.924 10.882 ( -0.876 0.876 -0.662) 1.404 12.371 ( 26.341 -26.341 19.891) 42.230 14.358 ( -20.357 20.357 -19.824) 34.954 14.681 ( -9.598 9.598 -0.089) 13.574 15.225 ( 4.181 -4.181 -11.909) 13.295 ======================= Grid point 70 (38/140) ======================= q-point: (-0.20 -0.05 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 10.909 11.891 -2.167) 16.282 1.831 ( 5.284 16.757 -5.980) 18.560 2.401 ( 17.100 1.121 2.110) 17.266 2.779 ( 11.371 -5.213 -0.454) 12.517 2.840 ( -2.875 -1.452 0.360) 3.241 3.350 ( 1.897 8.994 9.740) 13.393 3.804 ( -7.203 11.333 -6.005) 14.710 5.000 ( 16.620 4.441 -4.803) 17.862 5.611 ( 5.780 4.216 3.050) 7.777 10.416 ( 1.637 -9.895 -1.393) 10.126 11.128 ( 15.194 -23.463 0.470) 27.956 11.625 ( -19.395 -13.751 -6.607) 24.676 13.325 ( -23.046 -29.767 -0.273) 37.647 15.338 ( 15.222 27.124 9.158) 32.424 15.859 ( 2.286 18.338 1.291) 18.525 ======================= Grid point 71 (39/140) ======================= q-point: (-0.20 -0.05 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -1.675 19.016 1.225) 19.128 2.303 ( 14.223 11.141 -4.333) 18.580 2.746 ( 4.374 1.439 1.637) 4.887 2.776 ( 5.537 1.242 0.122) 5.676 2.870 ( 7.867 -3.219 -0.873) 8.545 3.545 ( 1.386 9.289 4.731) 10.516 3.844 ( -7.016 7.655 -5.811) 11.899 5.405 ( 11.426 8.773 -2.153) 14.566 5.802 ( 4.035 3.509 2.963) 6.114 10.238 ( 5.972 -15.453 -0.731) 16.583 10.951 ( 6.513 -20.944 -0.638) 21.942 10.964 ( -10.642 -19.209 -2.204) 22.070 12.216 ( -26.740 -32.579 -0.031) 42.148 16.063 ( 9.448 22.191 5.671) 24.777 16.227 ( -0.148 17.069 0.619) 17.081 ======================= Grid point 72 (40/140) ======================= q-point: (-0.20 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( -1.553 15.460 0.106) 15.538 2.629 ( 1.578 0.258 0.145) 1.605 2.811 ( 3.550 2.622 1.375) 4.623 2.912 ( 4.665 8.129 -2.867) 9.801 3.056 ( 5.409 3.869 0.962) 6.719 3.745 ( -0.297 4.594 1.321) 4.789 3.876 ( -0.885 7.927 -2.819) 8.460 5.754 ( 5.450 9.528 -0.091) 10.977 5.870 ( -2.196 2.022 1.095) 3.179 10.079 ( 10.046 -16.295 -0.026) 19.143 10.305 ( -13.420 -18.012 -0.595) 22.469 10.774 ( 13.022 -21.789 -0.946) 25.402 11.143 ( -20.876 -26.854 0.538) 34.018 16.501 ( -2.814 13.931 -1.266) 14.268 16.551 ( 3.390 15.327 3.079) 15.997 ======================= Grid point 73 (41/140) ======================= q-point: ( 0.80 -0.05 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( -1.507 3.410 -0.594) 3.775 2.630 ( -0.078 5.114 -1.396) 5.302 2.804 ( -3.197 0.338 0.482) 3.251 3.152 ( -1.263 4.683 1.189) 4.994 3.272 ( 1.135 12.869 2.254) 13.114 3.676 ( -4.839 -2.037 -1.799) 5.550 4.069 ( 3.376 3.759 0.805) 5.116 5.835 ( -5.562 3.694 -1.790) 6.913 5.960 ( -0.810 6.431 1.054) 6.567 9.829 ( -5.701 -8.838 0.060) 10.518 10.006 ( 12.376 -14.020 0.135) 18.701 10.493 ( -3.915 -13.514 1.278) 14.128 10.641 ( 16.734 -20.803 -0.813) 26.710 16.648 ( -6.055 9.942 -2.743) 11.960 16.791 ( -2.549 8.674 1.584) 9.178 ======================= Grid point 79 (42/140) ======================= q-point: (-0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 0.000 6.254 -1.613) 6.459 2.165 ( -0.000 -15.413 -7.069) 16.957 2.693 ( -0.000 1.586 7.952) 8.109 2.716 ( -0.000 -14.221 1.296) 14.280 2.970 ( -0.000 3.343 2.354) 4.089 3.081 ( -0.000 -7.207 0.670) 7.239 3.339 ( 0.000 7.408 -0.473) 7.423 5.371 ( 0.000 -4.543 -5.997) 7.523 5.638 ( -0.000 -12.881 0.705) 12.900 10.748 ( -0.000 -8.390 -1.365) 8.501 11.640 ( 0.000 21.709 -6.126) 22.557 12.365 ( -0.000 -24.497 -0.604) 24.505 13.757 ( 0.000 21.327 -0.224) 21.328 14.601 ( -0.000 -15.498 12.247) 19.754 15.193 ( 0.000 5.402 0.311) 5.411 ======================= Grid point 80 (43/140) ======================= q-point: (-0.44 -0.06 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 13.671 4.998 -2.610) 14.788 1.879 ( 2.938 -15.358 -11.831) 19.608 2.362 ( -3.655 -15.825 3.930) 16.710 2.777 ( 3.317 0.638 8.744) 9.374 2.873 ( -2.562 -11.537 -1.079) 11.867 3.025 ( 5.559 -3.497 3.599) 7.489 3.603 ( 12.921 6.870 -0.833) 14.658 5.147 ( -1.730 -18.135 -9.591) 20.588 5.468 ( 2.162 -4.739 4.738) 7.042 10.592 ( -4.610 -2.713 -1.913) 5.681 11.615 ( -25.029 -20.797 0.111) 32.542 12.031 ( -8.321 25.691 -11.177) 29.226 13.867 ( -23.841 19.321 -0.360) 30.689 14.550 ( 25.760 -19.112 15.345) 35.557 15.471 ( 17.206 0.779 1.488) 17.288 ======================= Grid point 81 (44/140) ======================= q-point: (-0.44 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 7.250 -9.930 -12.288) 17.383 1.821 ( 14.168 -12.910 -5.081) 19.830 2.138 ( 8.567 -2.262 1.207) 8.942 2.532 ( -3.446 -15.901 -2.615) 16.479 2.835 ( 0.100 1.343 9.112) 9.211 3.054 ( 9.194 -8.324 5.015) 13.378 4.060 ( 16.853 7.468 -4.658) 19.013 4.702 ( -0.224 -23.045 -3.335) 23.286 5.462 ( 2.595 -2.056 4.308) 5.434 10.468 ( -8.150 2.914 -2.064) 8.898 10.884 ( -13.523 -8.208 0.779) 15.838 12.289 ( -18.422 26.123 -15.622) 35.579 13.756 ( -24.882 20.680 -0.441) 32.357 14.700 ( 28.684 -23.057 16.673) 40.403 15.738 ( 13.777 -6.138 1.816) 15.191 ======================= Grid point 86 (45/140) ======================= q-point: ( 0.56 -0.06 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 1.583 21.413 -0.022) 21.472 2.484 ( -7.618 5.300 3.309) 9.853 2.702 ( -1.676 0.524 -2.289) 2.885 2.798 ( 0.273 0.430 -2.297) 2.353 3.039 ( -1.983 -2.331 1.676) 3.489 3.349 ( -5.575 11.896 -0.992) 13.175 3.530 ( 8.407 12.550 0.777) 15.126 5.518 ( -2.656 4.939 2.092) 5.985 5.784 ( -3.927 -1.234 -1.261) 4.305 10.712 ( -11.738 -12.563 0.345) 17.197 10.995 ( 16.186 -13.450 1.664) 21.110 11.896 ( -23.647 -33.970 -0.374) 41.392 12.374 ( 25.271 -34.787 0.262) 42.998 15.633 ( -9.120 26.364 -5.508) 28.436 15.772 ( 5.201 24.060 1.864) 24.686 ======================= Grid point 87 (46/140) ======================= q-point: ( 0.56 -0.06 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 1.070 18.047 -0.756) 18.094 2.406 ( -10.989 8.927 5.652) 15.245 2.698 ( -6.200 5.131 -2.949) 8.571 2.759 ( -4.790 0.949 -1.541) 5.120 2.912 ( -5.978 -2.346 3.183) 7.167 3.468 ( -4.210 9.632 -2.910) 10.907 3.947 ( 9.946 9.403 4.178) 14.310 5.461 ( -12.581 4.623 3.200) 13.781 5.724 ( -4.254 4.517 -4.557) 7.698 10.257 ( -5.529 -16.102 1.020) 17.056 10.962 ( -12.396 -20.815 0.531) 24.233 11.025 ( 19.059 -19.251 3.416) 27.305 12.217 ( 26.954 -32.876 0.044) 42.513 15.919 ( -12.237 23.338 -8.042) 27.552 16.211 ( -1.748 17.272 -0.873) 17.382 ======================= Grid point 88 (47/140) ======================= q-point: ( 0.56 -0.06 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -10.976 10.976 1.901) 15.639 2.508 ( -5.862 5.862 1.088) 8.362 2.634 ( -1.951 1.951 0.173) 2.765 2.672 ( -12.313 12.313 0.796) 17.431 2.821 ( -2.373 2.373 2.282) 4.059 3.525 ( -6.020 6.020 -4.213) 9.499 4.163 ( 2.883 -2.883 7.651) 8.669 5.351 ( -12.184 12.184 -1.085) 17.265 5.737 ( -5.325 5.325 -3.812) 8.440 10.006 ( 6.992 -6.992 0.712) 9.913 10.645 ( 3.455 -3.455 1.480) 5.105 11.026 ( 20.995 -20.995 4.225) 29.991 12.158 ( 29.614 -29.614 0.024) 41.881 16.031 ( -17.517 17.517 -8.970) 26.347 16.363 ( -9.374 9.374 -1.813) 13.380 ======================= Grid point 92 (48/140) ======================= q-point: ( 0.32 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -0.000 -5.050 1.141) 5.178 2.046 ( 0.000 19.768 4.448) 20.262 2.740 ( 0.000 13.721 -0.918) 13.752 2.794 ( -0.000 -4.039 -2.108) 4.556 2.979 ( -0.000 -3.286 0.306) 3.300 3.192 ( 0.000 4.500 -8.165) 9.323 3.330 ( -0.000 -7.622 0.354) 7.630 5.189 ( -0.000 9.242 9.466) 13.230 5.695 ( 0.000 10.506 -3.173) 10.974 10.723 ( 0.000 9.180 1.031) 9.238 11.532 ( -0.000 -17.539 4.244) 18.045 12.354 ( 0.000 24.848 0.427) 24.852 13.753 ( -0.000 -21.221 0.158) 21.222 14.818 ( 0.000 11.005 -8.571) 13.949 15.197 ( -0.000 -7.052 -0.097) 7.052 ======================= Grid point 93 (49/140) ======================= q-point: ( 0.32 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 16.584 -1.642 0.267) 16.667 2.376 ( 0.677 12.454 1.270) 12.537 2.732 ( -0.320 -1.398 -0.754) 1.620 2.824 ( -0.825 -6.179 0.689) 6.272 3.044 ( 3.546 8.935 -0.554) 9.629 3.220 ( 4.870 -3.464 -3.357) 6.855 3.304 ( 7.600 -4.584 -0.394) 8.884 5.347 ( 2.826 4.869 6.105) 8.304 5.859 ( -0.839 4.961 -3.099) 5.910 10.894 ( -6.550 14.472 0.078) 15.885 11.154 ( -6.623 -14.502 1.654) 16.028 12.532 ( -28.047 24.773 -0.150) 37.422 13.000 ( -28.305 -24.290 0.208) 37.299 15.245 ( 22.494 6.661 -4.523) 23.892 15.268 ( 22.328 -10.722 1.505) 24.814 ======================= Grid point 94 (50/140) ======================= q-point: (-0.68 -0.07 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 21.092 1.614 0.101) 21.154 2.544 ( 5.619 -1.218 -2.018) 6.093 2.655 ( 1.059 -7.204 1.079) 7.361 2.745 ( 0.531 -1.074 2.891) 3.130 3.107 ( -2.628 -1.128 -4.080) 4.983 3.332 ( 11.824 -6.457 0.833) 13.498 3.538 ( 13.001 9.203 -0.102) 15.929 5.491 ( 6.001 0.799 3.267) 6.880 5.813 ( -2.842 -5.878 -2.793) 7.102 10.719 ( -12.417 -10.446 -0.275) 16.229 11.023 ( -13.959 18.670 -1.073) 23.336 11.889 ( -33.621 -23.847 0.320) 41.221 12.378 ( -35.021 25.250 -0.169) 43.175 15.535 ( 27.055 -12.703 3.852) 30.136 15.806 ( 23.776 2.133 -1.370) 23.910 ======================= Grid point 95 (51/140) ======================= q-point: (-0.68 -0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 17.593 1.665 0.260) 17.673 2.514 ( 5.955 -9.073 -4.943) 11.925 2.641 ( 7.190 -5.471 2.502) 9.375 2.720 ( 2.890 -5.451 2.232) 6.561 2.980 ( -1.487 -6.729 -3.167) 7.584 3.426 ( 8.869 -5.085 1.444) 10.325 4.007 ( 11.216 12.272 -1.951) 16.739 5.522 ( 1.186 -13.132 -2.728) 13.465 5.636 ( 5.474 -4.938 3.890) 8.335 10.275 ( -16.796 -5.134 -0.705) 17.577 10.971 ( -19.593 -12.706 -0.360) 23.355 11.085 ( -20.304 21.998 -2.381) 30.031 12.218 ( -33.174 27.173 -0.032) 42.882 15.775 ( 24.470 -15.102 5.725) 29.320 16.196 ( 17.502 -3.712 0.591) 17.901 ======================= Grid point 96 (52/140) ======================= q-point: (-0.68 -0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 7.992 -7.992 -1.799) 11.445 2.528 ( 5.767 -5.767 -0.754) 8.191 2.620 ( 0.522 -0.522 1.260) 1.460 2.686 ( 13.449 -13.449 -0.561) 19.029 2.873 ( 5.484 -5.484 -2.530) 8.158 3.464 ( 5.759 -5.759 2.049) 8.399 4.288 ( -4.159 4.159 -4.595) 7.464 5.331 ( 11.780 -11.780 0.773) 16.678 5.667 ( 6.290 -6.290 2.872) 9.347 10.018 ( -7.359 7.359 -0.459) 10.417 10.672 ( -2.840 2.840 -1.089) 4.162 11.101 ( -23.126 23.126 -2.967) 32.839 12.159 ( -29.877 29.877 -0.017) 42.252 15.869 ( 19.423 -19.423 6.429) 28.210 16.330 ( 10.339 -10.339 1.269) 14.676 ======================= Grid point 102 (53/140) ======================= q-point: ( 0.32 -0.07 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -16.649 9.277 10.046) 21.545 1.741 ( -11.700 17.606 2.861) 21.332 2.163 ( -4.345 6.838 -1.040) 8.168 2.496 ( -17.086 -3.426 0.992) 17.455 2.902 ( 3.260 -2.454 0.116) 4.083 3.271 ( -6.366 9.366 -13.966) 17.980 3.927 ( 5.187 10.418 8.543) 14.437 4.644 ( -19.404 5.625 2.191) 20.321 5.536 ( -1.933 2.585 -2.821) 4.287 10.432 ( 2.945 -8.140 1.448) 8.776 10.898 ( -8.173 -13.582 -0.536) 15.861 12.011 ( 19.990 -14.803 11.027) 27.209 13.749 ( 20.714 -24.918 0.299) 32.405 14.995 ( -19.947 26.261 -11.638) 34.971 15.764 ( -7.400 15.087 -0.712) 16.819 ======================= Grid point 105 (54/140) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 20.643 -0.000) 20.643 0.961 ( 0.000 18.522 -0.000) 18.522 1.761 ( 0.000 40.814 -0.000) 40.814 2.146 ( 0.000 1.790 -0.000) 1.790 3.001 ( -0.000 -2.652 0.000) 2.652 3.128 ( 0.000 3.780 -0.000) 3.780 3.633 ( -0.000 -2.989 0.000) 2.989 4.129 ( 0.000 18.524 -0.000) 18.524 5.611 ( -0.000 -5.672 0.000) 5.672 10.631 ( -0.000 -3.569 0.000) 3.569 11.155 ( 0.000 13.602 -0.000) 13.602 12.529 ( -0.000 -17.944 0.000) 17.944 14.038 ( 0.000 16.626 -0.000) 16.626 14.677 ( -0.000 -9.731 0.000) 9.731 15.106 ( 0.000 8.409 -0.000) 8.409 ======================= Grid point 106 (55/140) ======================= q-point: ( 0.08 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 4.469 22.302 -0.000) 22.745 1.368 ( 15.262 7.034 -0.000) 16.805 2.161 ( -4.230 12.701 -0.000) 13.387 2.513 ( 1.637 22.064 -0.000) 22.125 2.929 ( -1.412 -3.054 0.000) 3.365 3.286 ( 8.250 3.643 -0.000) 9.019 3.642 ( 7.439 -4.608 0.000) 8.750 4.519 ( 2.641 18.714 -0.000) 18.900 5.533 ( 0.824 -0.979 0.000) 1.280 10.537 ( -4.121 -1.841 0.000) 4.514 11.247 ( -19.092 16.902 -0.000) 25.499 12.096 ( -7.255 -18.354 0.000) 19.735 14.199 ( -20.799 -15.780 0.000) 26.108 14.632 ( 22.721 17.244 -0.000) 28.524 15.445 ( 16.474 5.584 -0.000) 17.395 ======================= Grid point 107 (56/140) ======================= q-point: ( 0.08 -0.08 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 8.127 21.174 -0.000) 22.680 1.775 ( 21.688 -2.676 -0.000) 21.852 2.423 ( 0.683 17.548 -0.000) 17.561 2.774 ( -5.314 11.696 -0.000) 12.847 2.841 ( -1.528 -2.923 0.000) 3.299 3.491 ( 8.315 -0.851 -0.000) 8.359 3.706 ( 8.572 -5.309 0.000) 10.082 4.949 ( 7.180 15.522 -0.000) 17.102 5.643 ( 4.202 6.022 -0.000) 7.343 10.402 ( -9.814 1.722 0.000) 9.964 11.133 ( -23.628 15.175 -0.000) 28.081 11.555 ( -12.796 -17.339 0.000) 21.549 13.322 ( -29.749 -23.012 0.000) 37.610 15.434 ( 26.277 13.849 -0.000) 29.703 15.872 ( 18.639 2.292 -0.000) 18.779 ======================= Grid point 108 (57/140) ======================= q-point: ( 0.08 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 20.017 -3.815 -0.000) 20.377 2.254 ( 11.446 17.524 -0.000) 20.930 2.763 ( -0.843 -2.429 0.000) 2.571 2.773 ( 1.823 10.875 -0.000) 11.027 2.865 ( -3.165 9.993 -0.000) 10.482 3.619 ( 8.798 -0.812 -0.000) 8.835 3.758 ( 6.987 -5.086 0.000) 8.642 5.383 ( 10.638 10.850 -0.000) 15.195 5.833 ( 3.118 4.000 -0.000) 5.072 10.231 ( -15.201 6.171 -0.000) 16.405 10.935 ( -17.352 -16.001 0.000) 23.603 10.950 ( -22.809 12.896 -0.000) 26.202 12.216 ( -32.457 -26.653 0.000) 41.998 16.122 ( 21.705 8.300 -0.000) 23.238 16.233 ( 16.999 -0.902 -0.000) 17.023 ======================= Grid point 109 (58/140) ======================= q-point: ( 0.08 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 15.197 -2.054 -0.000) 15.336 2.631 ( 0.012 1.395 -0.000) 1.395 2.840 ( -1.169 0.935 -0.000) 1.497 2.870 ( 13.609 8.619 -0.000) 16.109 3.068 ( 1.726 6.611 -0.000) 6.833 3.762 ( 3.897 -6.031 0.000) 7.181 3.840 ( 9.370 4.607 -0.000) 10.442 5.753 ( 10.793 5.142 -0.000) 11.956 5.882 ( 0.975 -2.696 0.000) 2.867 10.079 ( -16.274 10.309 -0.000) 19.265 10.299 ( -17.794 -13.055 0.000) 22.070 10.764 ( -22.097 13.240 -0.000) 25.760 11.149 ( -26.649 -20.674 0.000) 33.728 16.488 ( 13.815 -3.753 -0.000) 14.316 16.583 ( 15.135 2.442 -0.000) 15.331 ======================= Grid point 110 (59/140) ======================= q-point: ( 0.08 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 8.309 -1.547 -0.000) 8.452 2.607 ( -0.770 -0.375 0.000) 0.857 2.810 ( 0.813 -3.062 0.000) 3.168 3.166 ( 2.079 0.177 -0.000) 2.087 3.295 ( 15.010 2.570 -0.000) 15.229 3.658 ( -1.010 -7.168 0.000) 7.239 4.077 ( 3.436 4.402 -0.000) 5.584 5.817 ( 2.731 -5.836 0.000) 6.444 5.971 ( 7.302 -1.340 -0.000) 7.424 9.829 ( -8.775 -5.668 0.000) 10.446 10.008 ( -14.214 12.609 -0.000) 19.000 10.506 ( -13.476 -3.675 0.000) 13.969 10.633 ( -20.899 16.958 -0.000) 26.913 16.620 ( 10.127 -6.694 0.000) 12.139 16.808 ( 8.852 -3.156 -0.000) 9.398 ======================= Grid point 118 (60/140) ======================= q-point: (-0.16 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -0.000 -21.328 -10.160) 23.624 0.681 ( 0.000 -12.833 -21.147) 24.736 1.077 ( 0.000 -33.145 -18.712) 38.062 2.110 ( -0.000 0.711 3.248) 3.325 2.510 ( -0.000 -21.456 20.422) 29.621 3.358 ( 0.000 15.829 -3.789) 16.276 3.674 ( 0.000 1.471 0.209) 1.486 3.913 ( -0.000 -12.201 -4.810) 13.114 5.661 ( -0.000 4.475 4.293) 6.201 10.700 ( 0.000 2.555 -0.349) 2.579 10.966 ( -0.000 -7.033 -1.254) 7.144 11.925 ( -0.000 -56.640 33.184) 65.645 14.614 ( 0.000 38.954 -17.890) 42.866 14.820 ( 0.000 4.929 -0.022) 4.929 15.217 ( 0.000 20.991 -27.705) 34.759 ======================= Grid point 122 (61/140) ======================= q-point: (-0.16 -0.09 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 16.206 12.826 -3.439) 20.951 2.206 ( -1.287 18.943 -2.109) 19.104 2.479 ( 14.653 6.894 0.770) 16.212 2.673 ( 11.348 -5.238 -0.574) 12.512 2.811 ( -1.908 -1.457 -0.078) 2.402 3.512 ( 2.635 7.366 7.903) 11.121 3.967 ( -5.332 4.928 -8.896) 11.483 5.141 ( 15.316 10.111 -0.713) 18.366 5.706 ( 5.444 5.259 2.938) 8.119 10.188 ( -0.883 -12.446 -0.987) 12.517 10.777 ( 5.391 -12.605 -0.241) 13.712 11.313 ( -18.949 -17.949 -4.767) 26.532 12.738 ( -26.877 -30.347 -0.184) 40.538 15.823 ( 15.416 22.283 7.697) 28.168 16.176 ( 5.434 14.028 1.577) 15.126 ======================= Grid point 123 (62/140) ======================= q-point: (-0.16 -0.09 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 2.261 14.494 2.134) 14.824 2.524 ( 6.834 9.843 -2.134) 12.172 2.733 ( 3.531 -1.728 1.168) 4.102 2.821 ( 4.735 2.311 -3.599) 6.381 2.889 ( 11.214 6.178 -0.591) 12.817 3.704 ( 3.080 6.770 4.429) 8.657 3.946 ( -4.044 3.011 -6.072) 7.893 5.598 ( 10.338 10.599 0.530) 14.815 5.870 ( 1.996 3.220 1.902) 4.239 9.953 ( 2.544 -12.500 -0.311) 12.760 10.600 ( -16.848 -18.723 -1.586) 25.237 10.614 ( 3.686 -13.212 -1.215) 13.770 11.611 ( -26.717 -29.638 0.218) 39.903 16.430 ( 9.175 15.671 4.780) 18.778 16.503 ( 2.709 11.314 0.273) 11.637 ======================= Grid point 124 (63/140) ======================= q-point: (-0.16 -0.09 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( -0.363 -0.674 -0.221) 0.796 2.642 ( -1.302 9.138 -0.873) 9.272 2.810 ( 2.845 -0.527 0.870) 3.021 3.122 ( 5.086 8.678 -0.214) 10.061 3.163 ( 7.965 8.648 -1.548) 11.859 3.773 ( -3.884 -1.379 1.970) 4.568 4.012 ( 2.429 5.833 -1.548) 6.505 5.910 ( -2.012 1.795 -0.917) 2.848 5.925 ( 4.456 7.561 1.730) 8.945 9.825 ( 5.922 -9.171 -0.075) 10.917 9.998 ( -11.301 -12.999 -0.186) 17.225 10.428 ( 5.069 -13.705 -1.273) 14.668 10.682 ( -15.646 -20.347 0.813) 25.680 16.711 ( -0.434 7.764 -1.559) 7.931 16.787 ( 3.031 9.031 2.730) 9.910 ======================= Grid point 125 (64/140) ======================= q-point: ( 0.84 -0.09 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 0.022 -0.022 -0.590) 0.591 2.724 ( -2.094 2.094 -2.629) 3.960 2.826 ( -1.439 1.439 1.251) 2.388 3.217 ( -1.693 1.693 -2.845) 3.718 3.470 ( -4.191 4.191 5.632) 8.176 3.617 ( 0.984 -0.984 -0.588) 1.511 4.113 ( -0.730 0.730 0.014) 1.032 5.899 ( -2.574 2.574 -2.829) 4.610 6.045 ( -2.026 2.026 2.219) 3.624 9.746 ( -0.027 0.027 0.211) 0.215 9.802 ( 7.004 -7.004 -0.189) 9.907 10.320 ( 3.543 -3.543 1.164) 5.144 10.333 ( 10.314 -10.314 -0.954) 14.617 16.783 ( -3.984 3.984 -2.374) 6.114 16.903 ( -2.897 2.897 1.958) 4.541 ======================= Grid point 131 (65/140) ======================= q-point: (-0.40 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 0.000 5.939 -3.387) 6.837 1.854 ( 0.000 -15.937 -12.053) 19.982 2.424 ( -0.000 -15.574 2.283) 15.740 2.712 ( -0.000 -2.888 13.481) 13.787 2.899 ( -0.000 -9.447 -0.181) 9.448 2.980 ( -0.000 -1.904 1.276) 2.292 3.466 ( 0.000 5.693 -0.243) 5.698 5.166 ( 0.000 -17.908 -10.646) 20.833 5.447 ( -0.000 -4.474 4.735) 6.514 10.636 ( 0.000 -3.211 -1.794) 3.678 11.907 ( -0.000 -22.422 -0.984) 22.443 12.105 ( 0.000 26.163 -11.855) 28.724 14.139 ( 0.000 18.015 -0.277) 18.017 14.259 ( -0.000 -19.630 17.041) 25.995 15.266 ( 0.000 2.193 1.079) 2.445 ======================= Grid point 132 (66/140) ======================= q-point: (-0.40 -0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 9.458 -3.766 -7.476) 12.630 1.607 ( 5.425 -12.850 -14.706) 20.268 2.081 ( -2.388 -10.833 3.339) 11.585 2.536 ( 4.734 -19.589 -0.974) 20.177 2.786 ( 2.715 -5.831 14.752) 16.094 2.968 ( -0.009 0.537 -0.395) 0.666 3.723 ( 15.099 5.562 -0.907) 16.116 4.737 ( -1.933 -22.879 -6.699) 23.918 5.429 ( 0.892 0.114 4.390) 4.482 10.582 ( -3.654 1.361 -1.748) 4.273 11.247 ( -21.062 -16.642 0.007) 26.844 12.547 ( -7.236 24.905 -17.823) 31.469 14.134 ( 12.458 -10.312 13.984) 21.380 14.237 ( -8.932 7.538 4.415) 12.494 15.458 ( 14.094 -1.897 0.396) 14.226 ======================= Grid point 133 (67/140) ======================= q-point: (-0.40 -0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 6.935 -6.935 -17.697) 20.234 1.524 ( 14.963 -14.963 -5.318) 21.818 2.149 ( 3.495 -3.495 2.070) 5.358 2.229 ( 10.514 -10.514 -6.870) 16.380 2.757 ( 10.192 -10.192 17.798) 22.902 2.976 ( -1.959 1.959 -0.183) 2.776 4.153 ( 4.363 -4.363 -6.995) 9.327 4.280 ( 13.309 -13.309 1.079) 18.853 5.446 ( -0.239 0.239 4.754) 4.766 10.550 ( -4.939 4.939 -1.891) 7.237 10.819 ( -2.165 2.165 0.610) 3.122 12.728 ( -15.477 15.477 -20.029) 29.669 14.136 ( -18.614 18.614 -0.366) 26.327 14.259 ( 19.599 -19.599 18.397) 33.267 15.592 ( 8.661 -8.661 0.056) 12.248 ======================= Grid point 138 (68/140) ======================= q-point: ( 0.60 -0.10 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 0.931 19.759 -0.337) 19.783 2.594 ( -6.306 4.448 2.246) 8.037 2.728 ( -0.644 2.931 -0.535) 3.049 2.847 ( -1.143 4.801 -1.835) 5.266 2.998 ( -2.653 -1.170 1.446) 3.240 3.569 ( -6.183 10.029 -1.282) 11.851 3.760 ( 8.594 10.573 1.807) 13.745 5.631 ( -4.598 6.449 2.262) 8.237 5.782 ( -1.560 1.396 -2.595) 3.334 10.418 ( -10.848 -17.241 0.289) 20.371 10.684 ( 15.373 -18.175 1.170) 23.834 11.279 ( -19.607 -28.686 0.362) 34.748 11.713 ( 24.633 -32.578 -0.178) 40.843 16.107 ( -7.236 21.948 -4.862) 23.616 16.202 ( 2.680 19.914 1.701) 20.166 ======================= Grid point 139 (69/140) ======================= q-point: ( 0.60 -0.10 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -2.733 13.606 -1.464) 13.955 2.567 ( -4.156 6.678 2.071) 8.133 2.710 ( -3.905 -1.454 -1.262) 4.354 2.893 ( -7.530 8.360 2.260) 11.476 2.916 ( -7.929 4.916 3.308) 9.898 3.623 ( -4.514 6.207 -3.661) 8.503 4.061 ( 6.786 2.548 5.187) 8.913 5.586 ( -11.146 8.005 -0.618) 13.737 5.821 ( -3.008 5.114 -2.740) 6.535 9.960 ( -2.287 -12.883 0.403) 13.090 10.640 ( 17.989 -19.714 2.181) 26.777 10.645 ( -3.112 -12.524 1.757) 13.024 11.605 ( 27.071 -29.974 -0.308) 40.391 16.309 ( -11.300 16.858 -6.802) 21.404 16.496 ( -4.423 12.057 -0.351) 12.847 ======================= Grid point 144 (70/140) ======================= q-point: ( 0.36 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -0.000 -1.687 0.348) 1.723 2.376 ( 0.000 12.884 0.587) 12.897 2.735 ( 0.000 -1.233 -0.898) 1.525 2.841 ( -0.000 -9.553 1.812) 9.723 2.985 ( 0.000 11.480 -0.699) 11.502 3.164 ( -0.000 -9.556 0.544) 9.571 3.243 ( 0.000 0.572 -5.202) 5.233 5.320 ( -0.000 4.577 6.481) 7.935 5.868 ( 0.000 5.888 -3.008) 6.612 10.958 ( 0.000 14.923 0.022) 14.923 11.218 ( -0.000 -14.704 1.793) 14.813 12.841 ( 0.000 25.167 0.172) 25.168 13.318 ( -0.000 -23.487 0.033) 23.487 14.992 ( 0.000 6.890 -4.991) 8.508 15.010 ( -0.000 -11.863 1.741) 11.990 ======================= Grid point 145 (71/140) ======================= q-point: (-0.64 -0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 16.021 2.846 -0.181) 16.273 2.479 ( 1.327 -2.381 -3.222) 4.220 2.639 ( 0.207 -9.334 2.803) 9.748 2.763 ( -2.028 2.074 2.840) 4.060 3.084 ( 9.511 -6.928 -0.640) 11.784 3.172 ( -0.460 -0.034 -2.308) 2.354 3.313 ( 9.170 6.054 -0.521) 11.000 5.403 ( 2.962 1.167 4.012) 5.121 5.866 ( -2.198 -4.692 -3.625) 6.324 10.899 ( -6.159 -11.228 -0.065) 12.806 11.232 ( -7.352 19.827 -1.450) 21.195 12.522 ( -29.052 -24.769 0.246) 38.178 13.010 ( -27.901 24.313 -0.185) 37.009 15.015 ( 24.508 -15.131 4.508) 29.153 15.350 ( 21.337 4.197 -1.675) 21.810 ======================= Grid point 146 (72/140) ======================= q-point: (-0.64 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 19.302 4.311 -0.147) 19.778 2.397 ( 5.380 -11.153 -6.292) 13.889 2.511 ( 4.178 -8.609 4.106) 10.413 2.718 ( -0.597 -2.658 3.131) 4.150 3.032 ( -3.312 -6.446 -2.835) 7.782 3.224 ( 11.457 -4.588 0.995) 12.381 3.738 ( 15.314 10.751 -0.724) 18.725 5.466 ( 4.215 -3.603 0.528) 5.570 5.617 ( -2.660 -13.561 -0.992) 13.855 10.557 ( -11.549 -6.049 -1.049) 13.079 11.426 ( -18.848 11.765 -2.896) 22.406 11.466 ( -26.393 -8.251 0.028) 27.652 12.869 ( -33.339 25.067 -0.206) 41.712 15.247 ( 29.373 -17.013 6.641) 34.588 15.819 ( 20.993 -0.622 0.608) 21.011 ======================= Grid point 147 (73/140) ======================= q-point: (-0.64 -0.11 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 12.568 -2.031 -2.281) 12.934 2.358 ( 10.548 -6.347 -4.359) 13.060 2.443 ( 10.855 -12.655 0.759) 16.690 2.645 ( -1.953 -3.545 3.066) 5.077 2.822 ( -0.155 -8.535 -1.206) 8.621 3.322 ( 8.918 -6.256 1.457) 10.990 4.239 ( 10.129 11.055 -3.680) 15.439 5.188 ( 1.961 -20.018 -1.165) 20.148 5.543 ( 6.112 -4.993 3.548) 8.654 10.236 ( -13.975 1.354 -0.893) 14.068 10.791 ( -10.014 -5.934 -0.314) 11.645 11.553 ( -22.835 26.016 -4.765) 34.943 12.748 ( -30.705 27.222 -0.188) 41.035 15.430 ( 25.938 -20.608 7.876) 34.051 16.091 ( 14.241 -7.034 1.713) 15.975 ======================= Grid point 154 (74/140) ======================= q-point: ( 0.36 -0.11 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -14.606 14.606 7.144) 21.857 2.064 ( -15.263 15.263 1.424) 21.632 2.338 ( -5.283 5.283 -0.406) 7.482 2.459 ( -5.143 5.143 1.238) 7.379 2.855 ( 2.376 -2.376 -0.327) 3.377 3.427 ( -6.324 6.324 -11.183) 14.319 4.028 ( -0.040 0.040 11.305) 11.306 4.843 ( -14.228 14.228 -0.575) 20.130 5.606 ( -4.572 4.572 -2.858) 7.069 10.270 ( 7.185 -7.185 1.233) 10.236 10.747 ( 2.592 -2.592 -0.155) 3.669 11.681 ( 18.584 -18.584 7.801) 27.416 13.252 ( 26.133 -26.133 0.281) 36.959 15.464 ( -21.579 21.579 -9.656) 32.008 16.018 ( -10.814 10.814 -1.572) 15.374 ======================= Grid point 157 (75/140) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.000 23.283 -0.000) 23.283 1.203 ( 0.000 6.003 -0.000) 6.003 2.247 ( 0.000 9.081 -0.000) 9.081 2.459 ( 0.000 30.159 -0.000) 30.159 2.944 ( -0.000 -3.207 0.000) 3.207 3.199 ( 0.000 3.343 -0.000) 3.343 3.561 ( -0.000 -4.471 0.000) 4.471 4.497 ( 0.000 18.620 -0.000) 18.620 5.526 ( -0.000 -2.137 0.000) 2.137 10.577 ( -0.000 -1.542 0.000) 1.542 11.473 ( 0.000 19.028 -0.000) 19.028 12.167 ( -0.000 -18.843 0.000) 18.843 14.376 ( 0.000 17.372 -0.000) 17.372 14.445 ( -0.000 -14.143 0.000) 14.143 15.240 ( 0.000 4.929 -0.000) 4.929 ======================= Grid point 158 (76/140) ======================= q-point: ( 0.12 -0.12 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 16.209 -2.893 -0.000) 16.466 1.579 ( 2.846 23.064 -0.000) 23.239 2.447 ( -2.445 16.057 -0.000) 16.242 2.860 ( -3.181 12.325 -0.000) 12.729 2.867 ( -1.096 -3.344 0.000) 3.519 3.331 ( 7.335 0.815 -0.000) 7.380 3.539 ( 7.485 -5.993 0.000) 9.589 4.854 ( 2.820 15.480 -0.000) 15.734 5.580 ( 2.166 5.971 -0.000) 6.352 10.543 ( -4.816 2.816 -0.000) 5.579 11.620 ( -23.416 21.264 -0.000) 31.630 11.746 ( -6.749 -17.515 0.000) 18.770 13.858 ( -24.036 -19.359 0.000) 30.863 14.936 ( 22.735 13.789 -0.000) 26.590 15.499 ( 18.294 -0.169 -0.000) 18.295 ======================= Grid point 159 (77/140) ======================= q-point: ( 0.12 -0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 21.826 -4.004 -0.000) 22.190 2.080 ( 6.190 19.317 -0.000) 20.285 2.746 ( 0.678 13.525 -0.000) 13.542 2.782 ( -1.060 -3.085 0.000) 3.262 2.936 ( -3.331 5.877 -0.000) 6.755 3.451 ( 8.088 -2.606 -0.000) 8.498 3.591 ( 9.801 -6.502 0.000) 11.761 5.209 ( 7.061 11.121 -0.000) 13.174 5.777 ( 2.441 7.000 -0.000) 7.413 10.493 ( -11.212 7.815 -0.000) 13.667 11.232 ( -12.855 -15.789 0.000) 20.360 11.479 ( -30.645 20.156 -0.000) 36.679 12.856 ( -33.016 -24.870 0.000) 41.334 15.652 ( 26.177 8.636 -0.000) 27.565 15.856 ( 21.503 -3.862 -0.000) 21.847 ======================= Grid point 160 (78/140) ======================= q-point: ( 0.12 -0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 20.103 -1.994 -0.000) 20.201 2.550 ( 8.702 12.244 -0.000) 15.021 2.717 ( 1.263 -2.198 0.000) 2.535 2.848 ( 0.508 -1.326 0.000) 1.420 3.062 ( -1.089 7.456 -0.000) 7.535 3.638 ( 11.256 3.839 -0.000) 11.892 3.645 ( 8.122 -6.488 0.000) 10.395 5.545 ( 10.133 5.822 -0.000) 11.686 5.870 ( 0.124 -0.689 0.000) 0.700 10.413 ( -17.009 12.508 -0.000) 21.113 10.651 ( -17.536 -13.230 0.000) 21.967 11.270 ( -29.964 19.858 -0.000) 35.947 11.717 ( -31.810 -24.404 0.000) 40.093 16.160 ( 19.924 -6.542 -0.000) 20.970 16.230 ( 21.190 3.029 -0.000) 21.405 ======================= Grid point 161 (79/140) ======================= q-point: ( 0.12 -0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 14.860 -0.752 -0.000) 14.879 2.628 ( -1.305 -0.794 0.000) 1.527 2.799 ( 0.860 -4.850 0.000) 4.925 2.993 ( 15.473 2.379 -0.000) 15.655 3.121 ( 1.966 -1.142 0.000) 2.274 3.633 ( 3.637 -6.675 0.000) 7.601 3.974 ( 7.431 9.082 -0.000) 11.735 5.778 ( 0.881 -8.079 0.000) 8.127 5.800 ( 9.874 -0.241 -0.000) 9.877 10.082 ( -16.611 -8.993 0.000) 18.889 10.336 ( -18.991 16.002 -0.000) 24.834 10.832 ( -20.000 -11.731 0.000) 23.187 11.110 ( -28.024 22.072 -0.000) 35.673 16.363 ( 16.389 -9.091 0.000) 18.742 16.581 ( 14.526 -2.571 -0.000) 14.752 ======================= Grid point 162 (80/140) ======================= q-point: ( 0.12 0.88 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 5.471 -5.471 0.000) 7.737 2.605 ( -0.153 0.153 -0.000) 0.216 2.729 ( 4.062 -4.062 0.000) 5.745 3.125 ( 3.999 -3.999 0.000) 5.655 3.201 ( 11.597 -11.597 0.000) 16.401 3.573 ( 1.866 -1.866 0.000) 2.639 4.158 ( -3.337 3.337 -0.000) 4.719 5.686 ( 7.051 -7.051 0.000) 9.971 5.897 ( 6.074 -6.074 0.000) 8.591 9.803 ( -3.492 3.492 -0.000) 4.938 10.306 ( -18.054 18.054 -0.000) 25.533 10.528 ( -5.235 5.235 -0.000) 7.403 11.051 ( -25.502 25.502 -0.000) 36.065 16.435 ( 12.401 -12.401 0.000) 17.538 16.696 ( 8.283 -8.283 0.000) 11.714 ======================= Grid point 171 (81/140) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 0.000 0.000 -17.571) 17.571 0.358 ( 0.000 0.000 -17.571) 17.571 0.790 ( 0.000 0.000 -39.133) 39.133 2.119 ( -0.000 -0.000 3.149) 3.149 2.119 ( -0.000 -0.000 3.149) 3.149 3.688 ( -0.000 -0.000 0.238) 0.238 3.688 ( -0.000 -0.000 0.238) 0.238 3.733 ( -0.000 -0.000 4.957) 4.957 5.724 ( -0.000 -0.000 3.074) 3.074 10.726 ( 0.000 0.000 -0.204) 0.204 10.898 ( 0.000 0.000 -1.295) 1.295 10.898 ( 0.000 0.000 -1.295) 1.295 14.868 ( -0.000 -0.000 0.005) 0.005 14.868 ( -0.000 -0.000 0.005) 0.005 16.104 ( 0.000 0.000 -0.120) 0.120 ======================= Grid point 175 (82/140) ======================= q-point: (-0.13 -0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 14.595 14.595 -1.233) 20.677 2.489 ( 5.878 5.878 -0.790) 8.350 2.619 ( 3.468 3.468 -0.926) 4.991 2.658 ( 11.232 11.232 -0.561) 15.894 2.789 ( -0.588 -0.588 -1.049) 1.339 3.630 ( 4.785 4.785 6.062) 9.086 4.000 ( -1.062 -1.062 -8.310) 8.444 5.370 ( 12.593 12.593 0.761) 17.825 5.804 ( 4.543 4.543 2.552) 6.913 9.992 ( -6.597 -6.597 -0.552) 9.346 10.620 ( -4.099 -4.099 -1.000) 5.883 10.950 ( -18.887 -18.887 -3.014) 26.879 12.158 ( -29.352 -29.352 -0.017) 41.509 16.191 ( 15.650 15.650 6.298) 23.011 16.395 ( 8.467 8.467 1.261) 12.041 ======================= Grid point 176 (83/140) ======================= q-point: (-0.13 -0.12 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 2.714 2.714 1.000) 3.967 2.658 ( 3.136 3.136 -1.494) 4.679 2.712 ( 3.305 3.305 2.539) 5.319 2.949 ( 9.864 9.864 -2.808) 14.229 3.027 ( 7.226 7.226 -2.582) 10.541 3.794 ( 2.073 2.073 4.286) 5.193 3.979 ( 1.107 1.107 -4.651) 4.907 5.792 ( 8.873 8.873 1.690) 12.661 5.916 ( 1.248 1.248 0.446) 1.821 9.795 ( -3.269 -3.269 -0.140) 4.625 10.261 ( -15.767 -15.767 -0.775) 22.312 10.434 ( -5.185 -5.185 -1.526) 7.490 11.080 ( -24.636 -24.636 0.478) 34.843 16.664 ( 5.646 5.646 -0.153) 7.986 16.671 ( 8.808 8.808 3.479) 12.933 ======================= Grid point 177 (84/140) ======================= q-point: (-0.13 -0.12 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( -0.414 -0.414 -0.498) 0.769 2.736 ( 0.955 0.955 -2.518) 2.857 2.825 ( 1.568 1.568 1.475) 2.664 3.211 ( 2.312 2.312 -4.451) 5.523 3.370 ( 9.960 9.960 3.295) 14.466 3.703 ( -5.533 -5.533 2.745) 8.292 4.095 ( 2.641 2.641 -0.744) 3.808 5.927 ( -0.190 -0.190 -2.459) 2.474 6.033 ( 3.261 3.261 2.470) 5.232 9.735 ( -0.281 -0.281 -0.230) 0.459 9.811 ( -6.414 -6.414 0.169) 9.073 10.261 ( -2.932 -2.932 -1.165) 4.307 10.381 ( -9.915 -9.915 0.949) 14.054 16.804 ( 1.822 1.822 -1.959) 3.237 16.903 ( 2.959 2.959 2.358) 4.803 ======================= Grid point 184 (85/140) ======================= q-point: (-0.37 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 -1.455 -6.843) 6.996 1.568 ( 0.000 -13.353 -17.219) 21.790 2.145 ( -0.000 -11.786 4.701) 12.689 2.436 ( -0.000 -22.380 2.571) 22.527 2.771 ( -0.000 -8.564 10.740) 13.736 2.979 ( 0.000 3.949 0.259) 3.958 3.561 ( 0.000 4.186 -0.015) 4.186 4.757 ( -0.000 -22.640 -7.523) 23.857 5.421 ( -0.000 0.908 4.447) 4.539 10.617 ( 0.000 0.912 -1.548) 1.796 11.507 ( -0.000 -18.618 -1.329) 18.665 12.592 ( 0.000 18.732 -16.281) 24.818 13.899 ( -0.000 -12.510 18.535) 22.361 14.451 ( 0.000 14.031 -0.228) 14.033 15.285 ( 0.000 0.137 -0.579) 0.595 ======================= Grid point 185 (86/140) ======================= q-point: (-0.37 -0.13 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 8.585 -16.536 -8.281) 20.389 1.360 ( 3.584 -9.959 -18.534) 21.344 1.962 ( 6.250 -6.293 -4.591) 9.988 2.151 ( 6.447 -15.546 -1.434) 16.890 2.578 ( 5.740 -13.691 15.623) 21.551 3.051 ( -4.708 6.714 1.937) 8.426 3.819 ( 17.184 4.283 -0.573) 17.719 4.293 ( -2.904 -22.172 -3.542) 22.640 5.460 ( -0.835 2.778 5.230) 5.980 10.630 ( -2.804 3.110 -1.254) 4.371 10.986 ( -14.155 -9.705 -0.349) 17.166 12.721 ( 15.728 -15.243 -6.540) 22.858 14.073 ( -0.603 17.229 5.245) 18.020 14.485 ( -16.445 11.851 -0.367) 20.274 15.416 ( 8.865 -1.572 -2.876) 9.451 ======================= Grid point 191 (87/140) ======================= q-point: ( 0.63 -0.13 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 0.275 15.544 -0.616) 15.559 2.628 ( -1.307 0.061 0.058) 1.310 2.795 ( -3.784 1.903 -0.295) 4.246 2.968 ( -1.503 7.145 2.279) 7.649 3.046 ( -3.538 7.168 0.527) 8.011 3.712 ( -4.162 4.169 -2.149) 6.270 3.931 ( 5.519 7.144 2.369) 9.333 5.758 ( -6.166 6.555 0.377) 9.007 5.843 ( 0.879 4.560 -1.504) 4.882 10.080 ( -9.523 -16.392 0.062) 18.957 10.319 ( 14.405 -18.472 0.737) 23.437 10.798 ( -12.488 -21.048 1.350) 24.511 11.130 ( 21.366 -27.345 -0.764) 34.711 16.473 ( -5.725 15.781 -4.350) 17.342 16.534 ( 0.575 14.192 1.831) 14.321 ======================= Grid point 192 (88/140) ======================= q-point: ( 0.63 -0.13 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( -4.974 4.974 -1.962) 7.303 2.667 ( -1.427 1.427 -1.977) 2.825 2.691 ( -3.679 3.679 1.685) 5.469 3.016 ( -6.892 6.892 3.710) 10.429 3.096 ( -8.882 8.882 3.987) 13.179 3.705 ( -2.299 2.299 -4.607) 5.638 4.067 ( 1.084 -1.084 4.064) 4.343 5.749 ( -8.167 8.167 -2.441) 11.805 5.906 ( -3.225 3.225 -0.475) 4.586 9.799 ( 3.368 -3.368 0.172) 4.766 10.280 ( 16.722 -16.722 1.057) 23.672 10.473 ( 5.196 -5.196 2.172) 7.663 11.068 ( 24.994 -24.994 -0.677) 35.354 16.573 ( -10.461 10.461 -5.431) 15.759 16.677 ( -6.569 6.569 0.729) 9.318 ======================= Grid point 197 (89/140) ======================= q-point: (-0.61 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.000 3.545 -0.351) 3.563 2.471 ( 0.000 -3.509 -4.112) 5.406 2.642 ( -0.000 -8.583 3.439) 9.247 2.803 ( 0.000 6.493 3.236) 7.255 2.953 ( -0.000 -12.010 0.597) 12.025 3.188 ( 0.000 9.215 -0.434) 9.225 3.217 ( 0.000 -3.213 -3.617) 4.838 5.375 ( -0.000 1.288 4.224) 4.416 5.888 ( 0.000 -4.227 -3.895) 5.748 10.958 ( -0.000 -11.573 0.052) 11.573 11.303 ( 0.000 20.269 -1.609) 20.333 12.850 ( -0.000 -24.551 -0.172) 24.552 13.319 ( 0.000 23.927 -0.033) 23.927 14.733 ( -0.000 -16.323 5.111) 17.105 15.106 ( 0.000 4.881 -1.944) 5.254 ======================= Grid point 198 (90/140) ======================= q-point: (-0.61 -0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 14.464 6.422 -0.782) 15.845 2.323 ( 2.298 -11.335 -6.192) 13.119 2.490 ( -1.803 -7.635 5.475) 9.566 2.720 ( 0.811 -6.493 2.559) 7.026 3.009 ( 9.310 -1.198 1.543) 9.513 3.093 ( -2.373 -6.770 -2.591) 7.627 3.466 ( 11.353 8.153 -0.277) 13.980 5.399 ( 2.390 -1.377 2.548) 3.755 5.677 ( -2.660 -14.519 -4.148) 15.333 10.719 ( -5.383 -7.119 -0.939) 8.974 11.670 ( -8.390 25.415 -4.238) 27.098 12.051 ( -28.352 -23.499 0.349) 36.826 13.466 ( -26.355 22.484 -0.223) 34.643 14.683 ( 26.538 -19.132 7.847) 33.643 15.413 ( 19.395 2.332 0.408) 19.539 ======================= Grid point 199 (91/140) ======================= q-point: (-0.61 -0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 16.067 4.354 -1.518) 16.715 2.183 ( 6.624 -10.620 -8.029) 14.870 2.288 ( 4.457 -13.124 2.080) 14.015 2.663 ( 0.757 -2.879 6.300) 6.968 2.859 ( -2.993 -11.148 -2.014) 11.717 3.132 ( 9.799 -5.464 1.185) 11.281 3.941 ( 18.251 10.020 -1.307) 20.862 5.225 ( -4.191 -21.039 -4.237) 21.867 5.441 ( 4.316 -4.083 3.823) 7.065 10.487 ( -10.320 -1.210 -1.407) 10.486 11.103 ( -22.760 -15.437 0.545) 27.506 11.958 ( -18.238 29.672 -6.677) 35.463 13.339 ( -29.906 23.250 -0.304) 37.881 14.871 ( 31.243 -22.032 9.441) 39.378 15.783 ( 17.335 -3.095 1.617) 17.684 ======================= Grid point 200 (92/140) ======================= q-point: (-0.61 -0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 6.676 -6.676 -7.464) 12.036 2.141 ( 13.625 -13.625 -1.657) 19.340 2.311 ( 5.940 -5.940 0.709) 8.430 2.553 ( 3.251 -3.251 -1.514) 4.841 2.708 ( 3.398 -3.398 4.969) 6.913 3.174 ( 8.691 -8.691 1.275) 12.357 4.382 ( 0.089 -0.089 -5.079) 5.081 4.814 ( 14.437 -14.437 0.581) 20.425 5.450 ( 4.366 -4.366 3.329) 7.015 10.330 ( -8.043 8.043 -1.121) 11.430 10.742 ( -1.175 1.175 0.043) 1.662 12.078 ( -27.411 27.411 -7.984) 39.579 13.267 ( -26.282 26.282 -0.279) 37.170 14.969 ( 27.033 -27.033 10.083) 39.538 15.925 ( 10.149 -10.149 1.999) 14.492 ======================= Grid point 210 (93/140) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -0.000 -2.980 0.000) 2.980 1.555 ( 0.000 23.798 -0.000) 23.798 2.479 ( 0.000 13.817 -0.000) 13.817 2.879 ( -0.000 -3.533 0.000) 3.533 2.890 ( 0.000 13.522 -0.000) 13.522 3.251 ( 0.000 2.088 -0.000) 2.088 3.459 ( -0.000 -6.010 0.000) 6.010 4.829 ( 0.000 15.257 -0.000) 15.257 5.559 ( 0.000 5.834 -0.000) 5.834 10.590 ( 0.000 3.224 -0.000) 3.224 11.812 ( -0.000 -17.640 0.000) 17.640 11.882 ( 0.000 22.907 -0.000) 22.907 14.132 ( -0.000 -18.021 0.000) 18.021 14.685 ( 0.000 13.963 -0.000) 13.963 15.281 ( -0.000 -0.987 0.000) 0.987 ======================= Grid point 211 (94/140) ======================= q-point: ( 0.15 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 16.483 -4.290 -0.000) 17.032 2.010 ( 1.491 20.879 -0.000) 20.932 2.744 ( -0.329 13.567 -0.000) 13.571 2.801 ( -0.756 -3.455 0.000) 3.537 2.976 ( -0.639 0.326 -0.000) 0.717 3.328 ( 4.073 -0.518 -0.000) 4.106 3.410 ( 7.854 -7.354 0.000) 10.759 5.111 ( 3.176 10.868 -0.000) 11.322 5.742 ( 1.224 9.459 -0.000) 9.538 10.657 ( -5.678 9.035 -0.000) 10.671 11.423 ( -6.644 -15.817 0.000) 17.156 12.060 ( -26.338 23.835 -0.000) 35.522 13.452 ( -26.547 -22.362 0.000) 34.710 15.158 ( 22.499 9.072 -0.000) 24.259 15.435 ( 20.269 -6.494 -0.000) 21.284 ======================= Grid point 212 (95/140) ======================= q-point: ( 0.15 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 21.831 -1.695 -0.000) 21.896 2.407 ( 4.904 13.547 -0.000) 14.407 2.723 ( -0.851 -2.930 0.000) 3.051 2.828 ( 1.179 -4.256 0.000) 4.416 3.089 ( -0.724 8.478 -0.000) 8.509 3.427 ( 9.465 1.335 -0.000) 9.559 3.457 ( 10.840 -7.235 0.000) 13.032 5.376 ( 7.062 6.157 -0.000) 9.369 5.877 ( -0.788 2.437 -0.000) 2.561 10.705 ( -12.672 14.072 -0.000) 18.936 10.949 ( -12.774 -13.314 0.000) 18.451 11.904 ( -34.407 23.525 -0.000) 41.680 12.367 ( -34.455 -25.379 0.000) 42.794 15.725 ( 24.453 -9.473 -0.000) 26.224 15.774 ( 25.346 4.129 -0.000) 25.680 ======================= Grid point 213 (96/140) ======================= q-point: ( 0.15 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 19.410 0.312 -0.000) 19.412 2.655 ( -1.246 -1.740 0.000) 2.140 2.724 ( 11.329 2.716 -0.000) 11.650 2.757 ( 3.566 -7.446 0.000) 8.256 3.112 ( -1.222 -1.881 0.000) 2.243 3.517 ( 8.254 -6.304 0.000) 10.385 3.786 ( 11.733 10.902 -0.000) 16.016 5.608 ( 9.416 0.796 -0.000) 9.450 5.790 ( -2.015 -7.886 0.000) 8.139 10.427 ( -17.564 -9.705 0.000) 20.067 10.710 ( -18.727 18.071 -0.000) 26.024 11.288 ( -27.305 -19.427 0.000) 33.510 11.708 ( -33.320 24.931 -0.000) 41.615 15.984 ( 22.650 -11.540 0.000) 25.420 16.246 ( 19.875 -1.188 -0.000) 19.910 ======================= Grid point 214 (97/140) ======================= q-point: (-0.85 -0.15 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 12.988 -0.947 -0.000) 13.022 2.613 ( -0.545 -0.664 0.000) 0.859 2.670 ( 2.877 -7.727 0.000) 8.245 2.928 ( 14.882 -8.879 0.000) 17.329 3.041 ( 3.646 -6.505 0.000) 7.457 3.527 ( 3.843 -4.225 0.000) 5.712 4.172 ( 2.860 10.522 -0.000) 10.904 5.574 ( 3.715 -12.635 0.000) 13.170 5.751 ( 8.550 -4.591 0.000) 9.704 9.970 ( -13.409 -1.973 0.000) 13.553 10.689 ( -11.229 -3.424 0.000) 11.739 10.694 ( -21.428 20.805 -0.000) 29.866 11.597 ( -30.451 27.574 -0.000) 41.080 16.136 ( 18.541 -14.390 0.000) 23.470 16.488 ( 13.116 -6.878 0.000) 14.810 ======================= Grid point 238 (98/140) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.000 -14.681 -10.239) 17.899 1.325 ( 0.000 -13.062 -17.914) 22.170 1.955 ( -0.000 -24.632 -11.031) 26.989 2.015 ( -0.000 -1.935 6.398) 6.684 2.534 ( -0.000 -15.060 12.559) 19.610 3.113 ( 0.000 9.299 2.824) 9.719 3.628 ( 0.000 2.782 0.169) 2.788 4.323 ( -0.000 -21.460 -3.781) 21.790 5.469 ( -0.000 3.868 5.361) 6.611 10.657 ( 0.000 2.792 -0.986) 2.961 11.195 ( -0.000 -13.310 -1.598) 13.406 12.460 ( -0.000 -33.758 4.132) 34.009 14.111 ( 0.000 33.714 -2.751) 33.826 14.680 ( 0.000 9.589 -0.125) 9.590 15.306 ( 0.000 4.020 -5.393) 6.727 ======================= Grid point 239 (99/140) ======================= q-point: (-0.33 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 12.480 -12.480 -10.494) 20.533 1.160 ( 12.102 -12.102 -14.751) 22.594 1.715 ( 11.352 -11.352 -23.850) 28.750 2.056 ( 1.393 -1.393 4.265) 4.698 2.319 ( 10.931 -10.931 14.421) 21.141 3.207 ( -9.007 9.007 3.311) 13.161 3.849 ( 8.269 -8.269 0.746) 11.718 3.943 ( 6.144 -6.144 -1.053) 8.753 5.525 ( -3.507 3.507 5.238) 7.213 10.685 ( -2.280 2.280 -0.684) 3.296 10.900 ( -1.618 1.618 -1.067) 2.525 12.098 ( 40.150 -40.150 8.557) 57.422 14.580 ( -22.230 22.230 -5.185) 31.863 14.683 ( -9.489 9.489 -0.125) 13.420 15.461 ( -8.391 8.391 -9.611) 15.271 ======================= Grid point 245 (100/140) ======================= q-point: ( 0.67 -0.17 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( -0.784 0.830 -0.653) 1.315 2.650 ( 0.805 9.063 -0.339) 9.105 2.798 ( -3.503 -0.712 -0.114) 3.576 3.130 ( -3.843 9.118 0.820) 9.928 3.215 ( -2.946 8.441 3.197) 9.495 3.724 ( -0.115 -2.553 -2.734) 3.742 4.045 ( 0.783 4.695 1.574) 5.014 5.880 ( -4.974 5.792 -2.493) 8.032 5.934 ( 0.549 4.186 1.407) 4.450 9.827 ( -5.799 -8.999 0.094) 10.706 10.003 ( 11.829 -13.527 0.227) 17.971 10.461 ( -4.494 -13.607 1.806) 14.443 10.662 ( 16.191 -20.574 -1.150) 26.206 16.718 ( -4.527 9.486 -3.861) 11.197 16.751 ( -1.072 8.233 2.214) 8.593 ======================= Grid point 251 (101/140) ======================= q-point: (-0.57 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.000 7.475 -1.144) 7.562 2.302 ( -0.000 -11.373 -5.923) 12.823 2.533 ( -0.000 -3.806 6.686) 7.693 2.693 ( -0.000 -14.783 0.919) 14.811 2.910 ( -0.000 3.376 2.746) 4.352 3.120 ( -0.000 -6.795 -2.726) 7.322 3.347 ( 0.000 7.212 -0.318) 7.219 5.376 ( -0.000 -0.945 2.970) 3.117 5.704 ( -0.000 -14.474 -4.961) 15.301 10.771 ( -0.000 -7.589 -0.839) 7.636 11.752 ( 0.000 26.197 -4.523) 26.585 12.376 ( -0.000 -24.147 -0.427) 24.151 13.761 ( 0.000 21.433 -0.158) 21.433 14.379 ( -0.000 -20.304 8.900) 22.168 15.187 ( 0.000 3.506 0.256) 3.516 ======================= Grid point 252 (102/140) ======================= q-point: (-0.57 -0.18 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 12.606 7.385 -2.029) 14.750 2.102 ( 2.160 -11.102 -9.698) 14.899 2.281 ( -3.589 -13.702 3.653) 14.628 2.591 ( 6.924 -6.308 8.145) 12.413 2.907 ( -1.131 -11.006 -2.224) 11.285 2.991 ( 3.505 -2.472 1.199) 4.454 3.613 ( 13.758 6.915 -0.305) 15.401 5.303 ( -3.172 -19.141 -5.611) 20.197 5.379 ( 2.005 -4.664 3.606) 6.227 10.626 ( -4.384 -2.602 -1.292) 5.259 11.612 ( -26.355 -20.926 0.118) 33.653 12.235 ( -9.796 32.488 -8.348) 34.945 13.874 ( -23.673 19.357 -0.327) 30.581 14.269 ( 28.313 -23.616 11.506) 38.623 15.442 ( 16.638 0.712 1.229) 16.698 ======================= Grid point 253 (103/140) ======================= q-point: (-0.57 -0.18 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 9.870 -1.663 -7.329) 12.406 1.926 ( 7.129 -15.457 -4.198) 17.532 2.134 ( 8.980 -1.790 -1.626) 9.300 2.570 ( -1.710 -9.105 4.495) 10.297 2.632 ( 4.542 -10.111 3.434) 11.604 3.017 ( 6.239 -5.489 0.734) 8.342 4.120 ( 21.308 8.226 -1.665) 22.901 4.763 ( -4.273 -25.737 -2.411) 26.201 5.381 ( 2.669 -2.151 3.323) 4.774 10.505 ( -8.186 2.877 -1.466) 8.800 10.870 ( -13.410 -8.200 0.576) 15.729 12.577 ( -22.815 33.288 -11.973) 42.095 13.765 ( -24.942 20.630 -0.363) 32.370 14.389 ( 32.153 -27.515 13.074) 44.292 15.701 ( 12.760 -5.294 1.564) 13.903 ======================= Grid point 264 (104/140) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -0.000 -4.555 0.000) 4.555 2.000 ( 0.000 21.656 -0.000) 21.656 2.749 ( 0.000 13.532 -0.000) 13.532 2.809 ( -0.000 -3.638 0.000) 3.638 2.976 ( -0.000 -3.572 0.000) 3.572 3.292 ( 0.000 1.969 -0.000) 1.969 3.327 ( -0.000 -7.716 0.000) 7.716 5.081 ( 0.000 10.677 -0.000) 10.677 5.730 ( 0.000 10.394 -0.000) 10.394 10.712 ( 0.000 9.504 -0.000) 9.504 11.487 ( -0.000 -15.865 0.000) 15.865 12.350 ( 0.000 24.994 -0.000) 24.994 13.751 ( -0.000 -21.177 0.000) 21.177 14.909 ( 0.000 9.138 -0.000) 9.138 15.198 ( -0.000 -7.610 0.000) 7.610 ======================= Grid point 265 (105/140) ======================= q-point: ( 0.19 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 16.654 -1.403 -0.000) 16.713 2.364 ( 0.028 14.690 -0.000) 14.690 2.738 ( -0.586 -2.706 0.000) 2.769 2.815 ( 0.035 -7.950 0.000) 7.950 3.051 ( 4.342 10.216 -0.000) 11.101 3.254 ( 8.939 -8.597 0.000) 12.402 3.316 ( 1.907 -0.973 0.000) 2.141 5.275 ( 3.375 6.187 -0.000) 7.047 5.895 ( -0.808 5.121 -0.000) 5.184 10.893 ( -6.598 15.316 -0.000) 16.677 11.136 ( -6.482 -13.627 0.000) 15.090 12.534 ( -27.863 24.808 -0.000) 37.306 12.998 ( -28.396 -24.300 0.000) 37.374 15.251 ( 22.535 -12.241 0.000) 25.645 15.293 ( 22.098 5.140 -0.000) 22.688 ======================= Grid point 266 (106/140) ======================= q-point: ( 0.19 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 20.955 1.657 -0.000) 21.021 2.555 ( 5.089 0.337 -0.000) 5.100 2.676 ( 4.254 -10.068 0.000) 10.930 2.692 ( -1.722 0.470 0.000) 1.785 3.157 ( -2.883 -1.600 0.000) 3.297 3.320 ( 11.711 -6.472 0.000) 13.381 3.538 ( 13.048 9.489 -0.000) 16.133 5.450 ( 6.663 1.615 -0.000) 6.856 5.846 ( -3.448 -6.027 0.000) 6.944 10.722 ( -12.329 -9.972 0.000) 15.858 11.034 ( -14.186 19.785 -0.000) 24.345 11.885 ( -33.466 -23.964 0.000) 41.161 12.380 ( -35.118 25.253 -0.000) 43.255 15.495 ( 27.334 -14.203 0.000) 30.804 15.820 ( 23.656 0.858 -0.000) 23.671 ======================= Grid point 267 (107/140) ======================= q-point: (-0.81 -0.19 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 17.490 2.026 -0.000) 17.607 2.586 ( 5.755 -9.488 0.000) 11.097 2.601 ( 4.625 -4.210 0.000) 6.254 2.689 ( 6.130 -5.700 0.000) 8.371 3.016 ( -1.130 -7.533 0.000) 7.617 3.411 ( 8.223 -4.838 0.000) 9.541 4.026 ( 11.935 13.160 -0.000) 17.766 5.561 ( -2.334 -15.524 0.000) 15.699 5.584 ( 8.182 -3.022 -0.000) 8.722 10.282 ( -17.092 -4.984 0.000) 17.804 10.975 ( -19.045 -12.742 0.000) 22.914 11.110 ( -20.760 23.151 -0.000) 31.095 12.218 ( -33.297 27.265 -0.000) 43.036 15.714 ( 24.938 -16.322 0.000) 29.805 16.190 ( 17.601 -4.538 -0.000) 18.177 ======================= Grid point 269 (108/140) ======================= q-point: ( 0.19 0.81 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 6.865 -6.865 0.000) 9.708 2.536 ( 5.704 -5.704 0.000) 8.067 2.603 ( 0.386 -0.386 0.000) 0.545 2.692 ( 13.938 -13.938 0.000) 19.711 2.902 ( 6.540 -6.540 0.000) 9.249 3.443 ( 5.212 -5.212 0.000) 7.371 4.335 ( -4.624 4.624 -0.000) 6.540 5.323 ( 11.615 -11.615 0.000) 16.426 5.636 ( 6.759 -6.759 0.000) 9.559 10.023 ( -7.502 7.502 -0.000) 10.610 10.684 ( -2.595 2.595 -0.000) 3.670 11.133 ( -24.018 24.018 -0.000) 33.967 12.159 ( -29.986 29.986 -0.000) 42.406 15.802 ( 20.234 -20.234 0.000) 28.615 16.317 ( 10.749 -10.749 0.000) 15.202 ======================= Grid point 293 (109/140) ======================= q-point: (-0.29 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 -16.299 -12.770) 20.706 0.980 ( -0.000 -22.163 -11.547) 24.991 1.614 ( 0.000 -9.000 -30.698) 31.990 2.018 ( -0.000 1.079 5.817) 5.916 2.220 ( -0.000 -15.916 10.571) 19.107 3.336 ( 0.000 13.617 4.835) 14.450 3.669 ( 0.000 1.398 0.284) 1.427 3.945 ( -0.000 -17.235 0.800) 17.253 5.567 ( -0.000 5.893 4.825) 7.617 10.709 ( 0.000 2.198 -0.477) 2.249 10.998 ( -0.000 -6.928 -1.767) 7.150 11.559 ( -0.000 -51.330 9.018) 52.116 14.735 ( 0.000 18.613 -1.607) 18.682 14.820 ( 0.000 4.863 -0.031) 4.863 15.625 ( 0.000 32.849 -12.097) 35.006 ======================= Grid point 300 (110/140) ======================= q-point: ( 0.71 -0.21 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 0.159 -0.159 -0.125) 0.257 2.782 ( -2.008 2.008 -2.754) 3.956 2.789 ( -1.283 1.283 2.443) 3.043 3.291 ( -6.213 6.213 -4.271) 9.769 3.333 ( -3.158 3.158 7.300) 8.558 3.646 ( 3.946 -3.946 -2.443) 6.092 4.109 ( -1.718 1.718 0.493) 2.479 5.968 ( -2.955 2.955 -3.718) 5.594 5.987 ( -1.022 1.022 3.292) 3.595 9.741 ( 0.129 -0.129 0.311) 0.360 9.807 ( 6.713 -6.713 -0.253) 9.497 10.290 ( 3.236 -3.236 1.647) 4.863 10.357 ( 10.114 -10.114 -1.346) 14.366 16.842 ( -3.428 3.428 -3.155) 5.784 16.854 ( -2.408 2.408 2.580) 4.272 ======================= Grid point 306 (111/140) ======================= q-point: (-0.53 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.000 8.364 -2.497) 8.729 2.084 ( 0.000 -10.751 -10.260) 14.861 2.382 ( -0.000 -17.229 1.753) 17.318 2.453 ( -0.000 -5.149 11.059) 12.199 2.908 ( -0.000 -6.030 -0.552) 6.055 2.975 ( -0.000 -5.202 0.064) 5.203 3.470 ( 0.000 5.480 -0.163) 5.482 5.334 ( -0.000 -13.917 -4.411) 14.600 5.362 ( -0.000 -9.456 1.923) 9.649 10.667 ( -0.000 -3.150 -1.175) 3.362 11.925 ( -0.000 -22.080 -0.695) 22.091 12.328 ( 0.000 33.207 -9.376) 34.505 13.942 ( -0.000 -24.755 13.195) 28.052 14.144 ( 0.000 18.011 -0.196) 18.012 15.244 ( 0.000 2.413 0.991) 2.609 ======================= Grid point 307 (112/140) ======================= q-point: (-0.53 -0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 10.409 2.531 -5.976) 12.266 1.864 ( 0.081 -14.254 -7.698) 16.200 2.040 ( 1.023 -8.412 -1.835) 8.670 2.438 ( 10.058 -10.261 11.390) 18.335 2.658 ( -2.813 -14.200 -2.404) 14.674 2.953 ( 0.948 -0.619 1.822) 2.145 3.732 ( 16.311 5.361 -0.192) 17.170 4.844 ( -3.212 -25.702 -3.869) 26.189 5.346 ( 1.046 -0.385 3.483) 3.657 10.613 ( -3.277 1.011 -1.194) 3.631 11.247 ( -22.463 -16.410 0.031) 27.819 12.896 ( -7.986 30.671 -16.296) 35.637 13.785 ( 25.668 -21.355 17.167) 37.545 14.222 ( -20.169 15.761 -0.045) 25.597 15.445 ( 12.848 -0.206 0.721) 12.870 ======================= Grid point 308 (113/140) ======================= q-point: (-0.53 -0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 12.888 -12.888 -4.180) 18.700 1.780 ( 4.518 -4.518 -14.241) 15.609 2.106 ( 4.550 -4.550 2.036) 6.750 2.385 ( 5.082 -5.082 -4.800) 8.643 2.435 ( 11.901 -11.901 11.391) 20.322 2.958 ( 0.346 -0.346 1.876) 1.939 4.253 ( 6.386 -6.386 -3.190) 9.578 4.261 ( 13.338 -13.338 0.763) 18.879 5.359 ( 0.228 -0.228 3.575) 3.590 10.584 ( -4.501 4.501 -1.314) 6.499 10.808 ( -2.685 2.685 0.405) 3.819 13.123 ( -13.382 13.382 -19.204) 26.962 13.885 ( 16.223 -16.223 18.725) 29.614 14.143 ( -18.529 18.529 -0.258) 26.205 15.583 ( 6.696 -6.696 0.597) 9.488 ======================= Grid point 319 (114/140) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.000 -1.300 0.000) 1.300 2.372 ( 0.000 15.778 -0.000) 15.778 2.743 ( -0.000 -2.635 0.000) 2.635 2.819 ( -0.000 -11.170 0.000) 11.170 2.993 ( 0.000 11.478 -0.000) 11.478 3.158 ( -0.000 -9.731 0.000) 9.731 3.306 ( -0.000 -0.757 0.000) 0.757 5.243 ( 0.000 6.153 -0.000) 6.153 5.903 ( 0.000 6.152 -0.000) 6.152 10.958 ( 0.000 15.786 -0.000) 15.786 11.199 ( -0.000 -13.782 0.000) 13.782 12.840 ( 0.000 25.295 -0.000) 25.295 13.317 ( -0.000 -23.396 0.000) 23.396 14.990 ( -0.000 -13.584 0.000) 13.584 15.046 ( 0.000 5.306 -0.000) 5.306 ======================= Grid point 320 (115/140) ======================= q-point: ( 0.23 -0.23 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 15.862 3.109 -0.000) 16.164 2.519 ( -0.755 0.167 0.000) 0.773 2.608 ( 2.480 -11.730 0.000) 11.989 2.729 ( -2.154 1.796 -0.000) 2.804 3.087 ( 11.396 -7.948 0.000) 13.894 3.203 ( -1.227 1.281 -0.000) 1.774 3.321 ( 8.084 4.757 -0.000) 9.380 5.354 ( 3.235 2.108 -0.000) 3.861 5.907 ( -2.484 -4.261 0.000) 4.932 10.899 ( -6.038 -10.665 0.000) 12.256 11.247 ( -7.517 21.092 -0.000) 22.392 12.520 ( -29.285 -24.813 0.000) 38.384 13.012 ( -27.825 24.331 -0.000) 36.963 14.968 ( 24.943 -16.886 0.000) 30.121 15.368 ( 21.136 2.787 -0.000) 21.319 ======================= Grid point 321 (116/140) ======================= q-point: (-0.77 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 19.003 4.619 -0.000) 19.556 2.468 ( 5.142 -8.086 0.000) 9.583 2.472 ( 5.381 -10.364 0.000) 11.677 2.675 ( -0.876 -3.319 0.000) 3.433 3.064 ( -3.279 -7.338 0.000) 8.037 3.215 ( 11.508 -4.546 0.000) 12.373 3.745 ( 15.765 11.089 -0.000) 19.274 5.447 ( 5.749 -1.672 -0.000) 5.987 5.640 ( -4.913 -15.169 0.000) 15.945 10.568 ( -11.572 -5.740 0.000) 12.917 11.450 ( -29.518 -20.618 0.000) 36.006 11.472 ( -16.034 25.530 -0.000) 30.148 12.871 ( -33.395 25.109 -0.000) 41.782 15.178 ( 29.921 -18.530 0.000) 35.195 15.813 ( 20.929 -1.459 -0.000) 20.980 ======================= Grid point 323 (117/140) ======================= q-point: (-0.77 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 13.119 0.736 -0.000) 13.139 2.418 ( 6.951 -7.186 0.000) 9.998 2.427 ( 12.098 -13.157 0.000) 17.874 2.602 ( 0.287 -2.814 0.000) 2.829 2.838 ( -0.253 -10.210 0.000) 10.214 3.309 ( 8.628 -6.164 0.000) 10.604 4.275 ( 11.514 11.974 -0.000) 16.612 5.201 ( 0.116 -21.114 0.000) 21.114 5.505 ( 6.419 -4.738 0.000) 7.978 10.245 ( -14.314 1.431 0.000) 14.386 10.794 ( -9.437 -6.015 0.000) 11.191 11.603 ( -23.880 27.534 -0.000) 36.447 12.750 ( -30.784 27.292 -0.000) 41.140 15.347 ( 26.736 -21.767 0.000) 34.476 16.073 ( 14.325 -7.421 0.000) 16.133 ======================= Grid point 349 (118/140) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.000 0.000 -15.397) 15.397 0.689 ( 0.000 0.000 -15.397) 15.397 1.543 ( 0.000 0.000 -36.247) 36.247 2.031 ( -0.000 -0.000 5.504) 5.504 2.031 ( -0.000 -0.000 5.504) 5.504 3.579 ( -0.000 -0.000 10.741) 10.741 3.683 ( -0.000 -0.000 0.322) 0.322 3.683 ( -0.000 -0.000 0.322) 0.322 5.646 ( -0.000 -0.000 4.393) 4.393 10.732 ( 0.000 0.000 -0.289) 0.289 10.930 ( 0.000 0.000 -1.823) 1.823 10.930 ( 0.000 0.000 -1.823) 1.823 14.868 ( -0.000 -0.000 0.007) 0.007 14.868 ( -0.000 -0.000 0.007) 0.007 16.107 ( 0.000 0.000 -0.169) 0.169 ======================= Grid point 362 (119/140) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.000 4.035 -6.241) 7.432 1.877 ( 0.000 -11.444 -13.115) 17.406 2.045 ( -0.000 -16.176 4.834) 16.883 2.314 ( -0.000 -8.903 8.687) 12.439 2.687 ( -0.000 -14.070 -1.550) 14.155 2.950 ( -0.000 1.130 2.742) 2.965 3.561 ( 0.000 3.994 -0.009) 3.994 4.876 ( -0.000 -25.758 -4.269) 26.109 5.337 ( -0.000 0.243 3.597) 3.605 10.644 ( 0.000 0.496 -1.037) 1.150 11.531 ( -0.000 -18.330 -0.938) 18.354 12.909 ( 0.000 9.937 -15.257) 18.208 13.536 ( -0.000 -1.198 17.307) 17.348 14.455 ( 0.000 13.952 -0.161) 13.953 15.288 ( 0.000 2.543 0.147) 2.547 ======================= Grid point 363 (120/140) ======================= q-point: (-0.49 -0.26 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 4.634 -16.649 -7.060) 18.668 1.664 ( 6.759 -8.957 -12.139) 16.531 1.966 ( 7.929 -0.274 2.974) 8.473 2.224 ( 7.532 -10.041 4.703) 13.404 2.378 ( -1.653 -13.630 -3.998) 14.300 2.986 ( -2.482 3.919 4.639) 6.560 3.820 ( 18.219 3.569 0.202) 18.566 4.341 ( -2.976 -25.357 -1.383) 25.569 5.366 ( -0.675 2.468 3.752) 4.541 10.651 ( -2.307 2.544 -0.817) 3.531 10.993 ( -15.300 -9.150 -0.298) 17.829 12.797 ( 32.215 -36.284 -1.559) 48.546 14.008 ( -14.566 37.698 1.535) 40.444 14.491 ( -16.596 11.922 -0.221) 20.436 15.454 ( 6.076 2.202 -1.081) 6.553 ======================= Grid point 375 (121/140) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.000 3.928 -0.000) 3.928 2.539 ( 0.000 0.048 -0.000) 0.048 2.584 ( -0.000 -12.297 0.000) 12.297 2.765 ( 0.000 6.005 -0.000) 6.005 2.947 ( -0.000 -12.170 0.000) 12.170 3.193 ( 0.000 9.191 -0.000) 9.191 3.260 ( -0.000 -3.980 0.000) 3.980 5.323 ( 0.000 2.266 -0.000) 2.266 5.933 ( -0.000 -3.590 0.000) 3.590 10.958 ( -0.000 -10.986 0.000) 10.986 11.320 ( 0.000 21.585 -0.000) 21.585 12.852 ( -0.000 -24.424 0.000) 24.424 13.320 ( 0.000 24.018 -0.000) 24.018 14.680 ( -0.000 -18.304 0.000) 18.304 15.127 ( 0.000 3.365 -0.000) 3.365 ======================= Grid point 376 (122/140) ======================= q-point: (-0.73 -0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 14.134 6.856 -0.000) 15.709 2.393 ( 2.667 -10.001 0.000) 10.350 2.432 ( -1.135 -7.817 0.000) 7.899 2.688 ( -0.201 -7.413 0.000) 7.416 2.993 ( 10.271 -1.679 -0.000) 10.407 3.124 ( -2.521 -7.136 0.000) 7.568 3.469 ( 11.356 8.180 -0.000) 13.996 5.365 ( 2.770 -0.806 -0.000) 2.885 5.725 ( -3.426 -14.340 0.000) 14.743 10.729 ( -5.281 -6.783 0.000) 8.596 11.715 ( -8.657 27.464 -0.000) 28.796 12.047 ( -28.863 -23.729 0.000) 37.365 13.468 ( -26.322 22.517 -0.000) 34.639 14.601 ( 27.323 -21.011 0.000) 34.467 15.409 ( 19.270 1.516 -0.000) 19.329 ======================= Grid point 378 (123/140) ======================= q-point: (-0.73 -0.27 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 16.052 5.870 -0.000) 17.092 2.250 ( 5.648 -14.055 0.000) 15.147 2.295 ( 4.925 -7.508 0.000) 8.979 2.583 ( 2.153 -5.671 0.000) 6.066 2.883 ( -3.486 -11.129 0.000) 11.662 3.122 ( 9.910 -5.479 0.000) 11.324 3.954 ( 19.127 10.252 -0.000) 21.701 5.270 ( -5.449 -22.502 0.000) 23.152 5.398 ( 4.433 -2.968 0.000) 5.335 10.502 ( -10.402 -1.113 0.000) 10.462 11.097 ( -22.592 -15.487 0.000) 27.391 12.029 ( -19.268 31.988 -0.000) 37.343 13.342 ( -29.956 23.311 -0.000) 37.957 14.771 ( 32.227 -23.700 0.000) 40.003 15.766 ( 17.180 -3.360 -0.000) 17.505 ======================= Grid point 380 (124/140) ======================= q-point: ( 0.27 0.73 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( 4.545 -4.545 0.000) 6.427 2.159 ( 13.322 -13.322 0.000) 18.840 2.303 ( 6.063 -6.063 0.000) 8.575 2.549 ( 3.284 -3.284 0.000) 4.644 2.669 ( 5.309 -5.309 0.000) 7.508 3.165 ( 8.487 -8.487 0.000) 12.003 4.433 ( 0.326 -0.326 0.000) 0.461 4.808 ( 14.476 -14.476 0.000) 20.472 5.415 ( 4.305 -4.305 0.000) 6.088 10.341 ( -8.239 8.239 -0.000) 11.651 10.742 ( -0.864 0.864 -0.000) 1.222 12.162 ( -29.452 29.452 -0.000) 41.652 13.270 ( -26.313 26.313 -0.000) 37.212 14.862 ( 28.429 -28.429 0.000) 40.205 15.903 ( 10.099 -10.099 0.000) 14.282 ======================= Grid point 419 (125/140) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 0.000 -13.571 -10.978) 17.456 1.587 ( -0.000 -19.272 -8.729) 21.156 1.863 ( -0.000 -1.201 8.575) 8.658 2.163 ( 0.000 -5.667 -3.640) 6.735 2.398 ( -0.000 -14.731 -3.450) 15.130 3.020 ( -0.000 6.068 6.419) 8.833 3.625 ( 0.000 2.645 0.116) 2.648 4.370 ( -0.000 -25.702 -1.209) 25.731 5.374 ( -0.000 3.842 3.751) 5.369 10.674 ( 0.000 2.255 -0.661) 2.350 11.224 ( -0.000 -13.107 -1.126) 13.155 12.379 ( -0.000 -45.280 3.384) 45.406 14.158 ( 0.000 42.691 -1.725) 42.726 14.682 ( 0.000 9.489 -0.088) 9.489 15.384 ( 0.000 9.659 -2.435) 9.961 ======================= Grid point 420 (126/140) ======================= q-point: (-0.45 -0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 9.879 -9.879 -7.951) 16.075 1.401 ( 16.008 -16.008 -10.138) 24.805 1.967 ( 2.530 -2.530 4.224) 5.535 2.052 ( 6.055 -6.055 8.390) 11.988 2.221 ( 1.903 -1.903 -20.688) 20.863 3.091 ( -6.256 6.256 8.325) 12.148 3.836 ( 7.979 -7.979 0.522) 11.296 3.935 ( 9.112 -9.112 1.090) 12.933 5.434 ( -4.030 4.030 3.490) 6.683 10.697 ( -1.892 1.892 -0.398) 2.705 10.920 ( -2.280 2.280 -0.839) 3.332 11.989 ( 41.577 -41.577 3.130) 58.882 14.637 ( -19.011 19.011 -1.354) 26.919 14.686 ( -9.380 9.380 -0.089) 13.266 15.590 ( -12.434 12.434 -3.784) 17.986 ======================= Grid point 432 (127/140) ======================= q-point: (-0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 0.000 7.987 -0.000) 7.987 2.368 ( -0.000 -9.568 0.000) 9.568 2.462 ( -0.000 -6.327 0.000) 6.327 2.684 ( -0.000 -15.034 0.000) 15.034 2.879 ( 0.000 4.094 -0.000) 4.094 3.151 ( -0.000 -7.352 0.000) 7.352 3.351 ( 0.000 7.135 -0.000) 7.135 5.338 ( -0.000 -0.516 0.000) 0.516 5.760 ( -0.000 -14.034 0.000) 14.034 10.779 ( -0.000 -7.254 0.000) 7.254 11.800 ( 0.000 28.215 -0.000) 28.215 12.380 ( -0.000 -24.002 0.000) 24.002 13.762 ( 0.000 21.477 -0.000) 21.477 14.285 ( -0.000 -22.479 0.000) 22.479 15.184 ( 0.000 2.676 -0.000) 2.676 ======================= Grid point 434 (128/140) ======================= q-point: (-0.69 -0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 12.204 8.506 -0.000) 14.876 2.219 ( -2.390 -14.267 0.000) 14.466 2.236 ( 1.334 -5.893 0.000) 6.042 2.497 ( 6.958 -11.255 0.000) 13.233 2.946 ( -2.604 -11.071 0.000) 11.373 2.965 ( 5.489 -2.032 -0.000) 5.853 3.616 ( 13.945 6.895 -0.000) 15.556 5.335 ( 2.108 -1.843 0.000) 2.800 5.366 ( -3.772 -22.274 0.000) 22.591 10.639 ( -4.262 -2.542 0.000) 4.963 11.611 ( -26.914 -20.971 0.000) 34.120 12.325 ( -10.734 35.834 -0.000) 37.407 13.878 ( -23.734 19.588 -0.000) 30.774 14.146 ( 29.827 -26.304 0.000) 39.768 15.429 ( 16.426 0.618 -0.000) 16.438 ======================= Grid point 436 (129/140) ======================= q-point: (-0.69 -0.31 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 11.079 4.699 -0.000) 12.035 1.950 ( 7.408 -16.013 0.000) 17.644 2.184 ( 4.087 -4.422 0.000) 6.022 2.448 ( 7.719 -8.867 0.000) 11.756 2.652 ( -2.249 -11.664 0.000) 11.879 3.008 ( 6.754 -5.690 0.000) 8.832 4.135 ( 22.679 8.288 -0.000) 24.146 4.788 ( -5.505 -26.648 0.000) 27.210 5.346 ( 2.729 -2.185 0.000) 3.496 10.521 ( -8.205 2.862 0.000) 8.690 10.864 ( -13.341 -8.180 0.000) 15.649 12.707 ( -25.613 37.545 -0.000) 45.449 13.769 ( -25.118 20.652 -0.000) 32.518 14.246 ( 34.767 -30.798 0.000) 46.447 15.684 ( 12.390 -5.017 0.000) 13.368 ======================= Grid point 477 (130/140) ======================= q-point: (-0.41 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.000 -14.570 -10.005) 17.675 1.179 ( -0.000 -20.016 -8.113) 21.598 1.893 ( -0.000 2.157 6.087) 6.458 2.030 ( -0.000 -9.453 4.806) 10.604 2.217 ( 0.000 -2.159 -24.680) 24.774 3.174 ( -0.000 9.196 11.328) 14.591 3.664 ( 0.000 1.330 0.193) 1.344 3.915 ( -0.000 -20.128 1.618) 20.193 5.483 ( 0.000 6.681 3.254) 7.431 10.717 ( 0.000 1.857 -0.316) 1.883 11.030 ( -0.000 -6.824 -1.244) 6.936 11.456 ( -0.000 -44.122 2.554) 44.196 14.751 ( 0.000 15.105 -0.311) 15.108 14.821 ( 0.000 4.796 -0.022) 4.796 15.769 ( 0.000 27.828 -3.764) 28.082 ======================= Grid point 490 (131/140) ======================= q-point: (-0.65 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 0.000 9.497 -0.000) 9.497 2.227 ( -0.000 -4.752 0.000) 4.752 2.304 ( -0.000 -10.283 0.000) 10.283 2.363 ( -0.000 -18.059 0.000) 18.059 2.914 ( -0.000 -0.064 0.000) 0.064 2.973 ( -0.000 -11.034 0.000) 11.034 3.471 ( 0.000 5.394 -0.000) 5.394 5.315 ( -0.000 -1.471 0.000) 1.471 5.404 ( -0.000 -22.239 0.000) 22.239 10.679 ( -0.000 -3.106 0.000) 3.106 11.932 ( -0.000 -21.939 0.000) 21.939 12.431 ( 0.000 37.335 -0.000) 37.335 13.799 ( -0.000 -28.163 0.000) 28.163 14.146 ( 0.000 18.009 -0.000) 18.009 15.233 ( 0.000 2.424 -0.000) 2.424 ======================= Grid point 492 (132/140) ======================= q-point: (-0.65 -0.35 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 10.531 8.086 -0.000) 13.278 1.894 ( -1.821 -18.616 0.000) 18.705 2.163 ( -0.916 -2.162 0.000) 2.348 2.248 ( 12.128 -14.964 0.000) 19.262 2.706 ( -2.468 -13.108 0.000) 13.338 2.922 ( 2.285 -1.754 0.000) 2.881 3.734 ( 16.575 5.225 -0.000) 17.379 4.884 ( -3.644 -26.857 0.000) 27.103 5.308 ( 1.176 -0.542 0.000) 1.295 10.625 ( -3.105 0.866 0.000) 3.224 11.246 ( -23.040 -16.294 0.000) 28.219 13.107 ( -14.675 44.546 -0.000) 46.901 13.563 ( 33.151 -34.351 0.000) 47.738 14.223 ( -20.434 15.943 -0.000) 25.918 15.436 ( 12.382 0.385 -0.000) 12.388 ======================= Grid point 494 (133/140) ======================= q-point: ( 0.35 0.65 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 11.907 -11.907 0.000) 16.839 1.975 ( 0.367 -0.367 0.000) 0.518 2.082 ( 5.144 -5.144 0.000) 7.275 2.220 ( 14.638 -14.638 0.000) 20.701 2.496 ( 3.194 -3.194 0.000) 4.518 2.929 ( 2.191 -2.191 0.000) 3.099 4.253 ( 13.351 -13.351 0.000) 18.881 4.284 ( 7.270 -7.270 0.000) 10.281 5.321 ( 0.376 -0.376 0.000) 0.531 10.598 ( -4.278 4.278 -0.000) 6.050 10.804 ( -2.943 2.943 -0.000) 4.162 13.439 ( -35.916 35.916 -0.000) 50.793 13.573 ( 38.359 -38.359 0.000) 54.248 14.146 ( -18.493 18.493 -0.000) 26.154 15.576 ( 5.987 -5.987 0.000) 8.467 ======================= Grid point 536 (134/140) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.000 0.000 -10.389) 10.389 0.952 ( 0.000 0.000 -10.389) 10.389 1.916 ( -0.000 -0.000 5.382) 5.382 1.916 ( -0.000 -0.000 5.382) 5.382 2.213 ( 0.000 0.000 -30.508) 30.508 3.304 ( -0.000 -0.000 16.751) 16.751 3.677 ( -0.000 -0.000 0.218) 0.218 3.677 ( -0.000 -0.000 0.218) 0.218 5.567 ( -0.000 -0.000 3.117) 3.117 10.737 ( 0.000 0.000 -0.204) 0.204 10.963 ( 0.000 0.000 -1.284) 1.284 10.963 ( 0.000 0.000 -1.284) 1.284 14.868 ( -0.000 -0.000 0.005) 0.005 14.868 ( -0.000 -0.000 0.005) 0.005 16.110 ( 0.000 0.000 -0.119) 0.119 ======================= Grid point 549 (135/140) ======================= q-point: (-0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 0.000 8.773 -0.000) 8.773 1.987 ( -0.000 -20.497 0.000) 20.497 2.049 ( -0.000 -16.283 0.000) 16.283 2.179 ( -0.000 -0.701 0.000) 0.701 2.731 ( -0.000 -13.266 0.000) 13.266 2.903 ( -0.000 -0.397 0.000) 0.397 3.561 ( 0.000 3.917 -0.000) 3.917 4.920 ( -0.000 -27.103 0.000) 27.103 5.297 ( 0.000 0.093 -0.000) 0.093 10.655 ( 0.000 0.336 -0.000) 0.336 11.541 ( -0.000 -18.211 0.000) 18.211 13.170 ( -0.000 -37.348 0.000) 37.348 13.252 ( 0.000 46.980 -0.000) 46.980 14.456 ( 0.000 13.919 -0.000) 13.919 15.285 ( 0.000 3.399 -0.000) 3.399 ======================= Grid point 551 (136/140) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 1.588 -17.878 0.000) 17.948 1.825 ( 9.497 6.364 -0.000) 11.432 1.910 ( 16.173 -19.570 0.000) 25.388 2.102 ( -3.456 -6.177 0.000) 7.078 2.499 ( -1.949 -5.699 0.000) 6.023 2.914 ( -0.220 1.069 -0.000) 1.091 3.817 ( 18.358 3.270 -0.000) 18.647 4.354 ( -2.783 -26.856 0.000) 27.000 5.326 ( -0.665 2.500 -0.000) 2.587 10.660 ( -2.121 2.292 -0.000) 3.123 10.997 ( -15.733 -8.882 0.000) 18.067 12.808 ( 37.875 -43.059 0.000) 57.346 13.996 ( -19.268 44.217 -0.000) 48.233 14.493 ( -16.626 11.934 -0.000) 20.466 15.464 ( 5.078 3.502 -0.000) 6.168 ======================= Grid point 609 (137/140) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -0.000 -20.671 0.000) 20.671 1.677 ( -0.000 -21.463 0.000) 21.463 1.722 ( 0.000 6.545 -0.000) 6.545 2.143 ( -0.000 -5.621 0.000) 5.621 2.526 ( -0.000 -4.999 0.000) 4.999 2.919 ( 0.000 2.263 -0.000) 2.263 3.624 ( 0.000 2.590 -0.000) 2.590 4.381 ( -0.000 -27.622 0.000) 27.622 5.335 ( 0.000 4.024 -0.000) 4.024 10.681 ( 0.000 2.039 -0.000) 2.039 11.236 ( -0.000 -13.023 0.000) 13.023 12.343 ( -0.000 -47.331 0.000) 47.331 14.175 ( 0.000 44.046 -0.000) 44.046 14.683 ( 0.000 9.448 -0.000) 9.448 15.407 ( 0.000 11.425 -0.000) 11.425 ======================= Grid point 611 (138/140) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 8.829 -8.829 0.000) 12.486 1.525 ( 18.752 -18.752 0.000) 26.519 1.918 ( 3.147 -3.147 0.000) 4.450 1.931 ( 2.668 -2.668 0.000) 3.772 2.503 ( -3.859 3.859 -0.000) 5.458 2.953 ( -2.383 2.383 -0.000) 3.370 3.830 ( 7.857 -7.857 0.000) 11.111 3.921 ( 10.077 -10.077 0.000) 14.251 5.398 ( -4.252 4.252 -0.000) 6.014 10.701 ( -1.758 1.758 -0.000) 2.487 10.929 ( -2.525 2.525 -0.000) 3.571 11.959 ( 41.365 -41.365 0.000) 58.499 14.649 ( -18.023 18.023 -0.000) 25.488 14.687 ( -9.335 9.335 -0.000) 13.202 15.626 ( -13.151 13.151 -0.000) 18.598 ======================= Grid point 670 (139/140) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -0.000 -15.041 0.000) 15.041 1.269 ( -0.000 -18.599 0.000) 18.599 1.820 ( 0.000 3.458 -0.000) 3.458 1.962 ( -0.000 -9.903 0.000) 9.903 2.558 ( 0.000 5.594 -0.000) 5.594 2.981 ( 0.000 3.469 -0.000) 3.469 3.662 ( 0.000 1.302 -0.000) 1.302 3.897 ( -0.000 -20.570 0.000) 20.570 5.449 ( 0.000 6.917 -0.000) 6.917 10.720 ( 0.000 1.724 -0.000) 1.724 11.043 ( -0.000 -6.781 0.000) 6.781 11.433 ( -0.000 -41.659 0.000) 41.659 14.754 ( 0.000 14.416 -0.000) 14.416 14.821 ( 0.000 4.768 -0.000) 4.768 15.803 ( 0.000 26.112 -0.000) 26.112 ======================= Grid point 732 (140/140) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 2.84e-04 3.35e-04 3.35e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -0.000 -0.000 0.000) 0.000 1.064 ( -0.000 0.000 0.000) 0.000 1.854 ( -0.000 0.000 0.000) 0.000 1.854 ( -0.000 -0.000 0.000) 0.000 2.634 ( -0.000 -0.000 0.000) 0.000 3.021 ( -0.000 0.000 0.000) 0.000 3.675 ( -0.000 0.000 0.000) 0.000 3.675 ( -0.000 -0.000 0.000) 0.000 5.534 ( -0.000 0.000 0.000) 0.000 10.739 ( -0.000 -0.000 0.000) 0.000 10.976 ( -0.000 -0.000 0.000) 0.000 10.976 ( -0.000 0.000 0.000) 0.000 14.868 ( -0.000 0.000 0.000) 0.000 14.868 ( -0.000 -0.000 0.000) 0.000 16.112 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20280 10.0 329.403 329.403 241.455 -0.000 -0.000 0.000 3/20280 20.0 82.312 82.312 74.414 -0.000 -0.000 0.000 3/20280 30.0 47.540 47.540 33.970 -0.000 -0.000 0.000 3/20280 40.0 37.066 37.066 22.230 -0.000 -0.000 0.000 3/20280 50.0 31.448 31.448 16.892 -0.000 -0.000 0.000 3/20280 60.0 27.633 27.633 13.793 -0.000 -0.000 0.000 3/20280 70.0 24.798 24.798 11.731 -0.000 -0.000 0.000 3/20280 80.0 22.591 22.591 10.241 -0.000 -0.000 0.000 3/20280 90.0 20.813 20.813 9.103 -0.000 -0.000 0.000 3/20280 100.0 19.340 19.340 8.200 -0.000 -0.000 0.000 3/20280 110.0 18.091 18.091 7.465 -0.000 -0.000 0.000 3/20280 120.0 17.009 17.009 6.853 -0.000 -0.000 0.000 3/20280 130.0 16.060 16.060 6.335 -0.000 -0.000 0.000 3/20280 140.0 15.216 15.216 5.890 -0.000 -0.000 0.000 3/20280 150.0 14.458 14.458 5.505 -0.000 -0.000 0.000 3/20280 160.0 13.773 13.773 5.167 -0.000 -0.000 0.000 3/20280 170.0 13.150 13.150 4.868 -0.000 -0.000 0.000 3/20280 180.0 12.580 12.580 4.603 -0.000 -0.000 0.000 3/20280 190.0 12.057 12.057 4.365 -0.000 -0.000 0.000 3/20280 200.0 11.574 11.574 4.151 -0.000 -0.000 0.000 3/20280 210.0 11.127 11.127 3.956 -0.000 -0.000 0.000 3/20280 220.0 10.712 10.712 3.780 -0.000 -0.000 0.000 3/20280 230.0 10.326 10.326 3.618 -0.000 -0.000 0.000 3/20280 240.0 9.966 9.966 3.470 -0.000 -0.000 0.000 3/20280 250.0 9.629 9.629 3.334 -0.000 -0.000 0.000 3/20280 260.0 9.314 9.314 3.208 -0.000 -0.000 0.000 3/20280 270.0 9.017 9.017 3.091 -0.000 -0.000 0.000 3/20280 280.0 8.738 8.738 2.983 -0.000 -0.000 0.000 3/20280 290.0 8.476 8.476 2.881 -0.000 -0.000 0.000 3/20280 300.0 8.228 8.228 2.787 -0.000 -0.000 0.000 3/20280 310.0 7.994 7.994 2.699 -0.000 -0.000 0.000 3/20280 320.0 7.772 7.772 2.616 -0.000 -0.000 0.000 3/20280 330.0 7.562 7.562 2.538 -0.000 -0.000 0.000 3/20280 340.0 7.362 7.362 2.464 -0.000 -0.000 0.000 3/20280 350.0 7.173 7.173 2.395 -0.000 -0.000 0.000 3/20280 360.0 6.992 6.992 2.329 -0.000 -0.000 0.000 3/20280 370.0 6.821 6.821 2.267 -0.000 -0.000 0.000 3/20280 380.0 6.657 6.657 2.209 -0.000 -0.000 0.000 3/20280 390.0 6.501 6.501 2.153 -0.000 -0.000 0.000 3/20280 400.0 6.351 6.351 2.100 -0.000 -0.000 0.000 3/20280 410.0 6.209 6.209 2.049 -0.000 -0.000 0.000 3/20280 420.0 6.072 6.072 2.001 -0.000 -0.000 0.000 3/20280 430.0 5.941 5.941 1.955 -0.000 -0.000 0.000 3/20280 440.0 5.816 5.816 1.911 -0.000 -0.000 0.000 3/20280 450.0 5.695 5.695 1.869 -0.000 -0.000 0.000 3/20280 460.0 5.580 5.580 1.829 -0.000 -0.000 0.000 3/20280 470.0 5.468 5.468 1.791 -0.000 -0.000 0.000 3/20280 480.0 5.361 5.361 1.754 -0.000 -0.000 0.000 3/20280 490.0 5.259 5.259 1.719 -0.000 -0.000 0.000 3/20280 500.0 5.160 5.160 1.685 -0.000 -0.000 0.000 3/20280 510.0 5.064 5.064 1.652 -0.000 -0.000 0.000 3/20280 520.0 4.972 4.972 1.621 -0.000 -0.000 0.000 3/20280 530.0 4.883 4.883 1.591 -0.000 -0.000 0.000 3/20280 540.0 4.797 4.797 1.561 -0.000 -0.000 0.000 3/20280 550.0 4.715 4.715 1.533 -0.000 -0.000 0.000 3/20280 560.0 4.634 4.634 1.506 -0.000 -0.000 0.000 3/20280 570.0 4.557 4.557 1.480 -0.000 -0.000 0.000 3/20280 580.0 4.482 4.482 1.455 -0.000 -0.000 0.000 3/20280 590.0 4.410 4.410 1.431 -0.000 -0.000 0.000 3/20280 600.0 4.339 4.339 1.407 -0.000 -0.000 0.000 3/20280 610.0 4.271 4.271 1.384 -0.000 -0.000 0.000 3/20280 620.0 4.205 4.205 1.362 -0.000 -0.000 0.000 3/20280 630.0 4.141 4.141 1.341 -0.000 -0.000 0.000 3/20280 640.0 4.079 4.079 1.320 -0.000 -0.000 0.000 3/20280 650.0 4.019 4.019 1.300 -0.000 -0.000 0.000 3/20280 660.0 3.960 3.960 1.280 -0.000 -0.000 0.000 3/20280 670.0 3.903 3.903 1.261 -0.000 -0.000 0.000 3/20280 680.0 3.848 3.848 1.243 -0.000 -0.000 0.000 3/20280 690.0 3.794 3.794 1.225 -0.000 -0.000 0.000 3/20280 700.0 3.742 3.742 1.208 -0.000 -0.000 0.000 3/20280 710.0 3.691 3.691 1.191 -0.000 -0.000 0.000 3/20280 720.0 3.641 3.641 1.175 -0.000 -0.000 0.000 3/20280 730.0 3.593 3.593 1.159 -0.000 -0.000 0.000 3/20280 740.0 3.546 3.546 1.143 -0.000 -0.000 0.000 3/20280 750.0 3.500 3.500 1.128 -0.000 -0.000 0.000 3/20280 760.0 3.455 3.455 1.113 -0.000 -0.000 0.000 3/20280 770.0 3.412 3.412 1.099 -0.000 -0.000 0.000 3/20280 780.0 3.369 3.369 1.085 -0.000 -0.000 0.000 3/20280 790.0 3.328 3.328 1.071 -0.000 -0.000 0.000 3/20280 800.0 3.288 3.288 1.058 -0.000 -0.000 0.000 3/20280 810.0 3.248 3.248 1.045 -0.000 -0.000 0.000 3/20280 820.0 3.210 3.210 1.032 -0.000 -0.000 0.000 3/20280 830.0 3.172 3.172 1.020 -0.000 -0.000 0.000 3/20280 840.0 3.135 3.135 1.008 -0.000 -0.000 0.000 3/20280 850.0 3.099 3.099 0.996 -0.000 -0.000 0.000 3/20280 860.0 3.064 3.064 0.985 -0.000 -0.000 0.000 3/20280 870.0 3.030 3.030 0.974 -0.000 -0.000 0.000 3/20280 880.0 2.996 2.996 0.963 -0.000 -0.000 0.000 3/20280 890.0 2.963 2.963 0.952 -0.000 -0.000 0.000 3/20280 900.0 2.931 2.931 0.941 -0.000 -0.000 0.000 3/20280 910.0 2.900 2.900 0.931 -0.000 -0.000 0.000 3/20280 920.0 2.869 2.869 0.921 -0.000 -0.000 0.000 3/20280 930.0 2.839 2.839 0.911 -0.000 -0.000 0.000 3/20280 940.0 2.809 2.809 0.902 -0.000 -0.000 0.000 3/20280 950.0 2.780 2.780 0.892 -0.000 -0.000 0.000 3/20280 960.0 2.752 2.752 0.883 -0.000 -0.000 0.000 3/20280 970.0 2.724 2.724 0.874 -0.000 -0.000 0.000 3/20280 980.0 2.697 2.697 0.865 -0.000 -0.000 0.000 3/20280 990.0 2.670 2.670 0.856 -0.000 -0.000 0.000 3/20280 1000.0 2.644 2.644 0.848 -0.000 -0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m113104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:47:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|