----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:22:34]------------------------- 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: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.356757340000000 4.356757340000000 2.333560860000000 b 4.356757340000000 -4.356757340000000 2.333560860000000 c 4.356757340000000 4.356757340000000 -2.333560860000000 Atomic positions (fractional): *1 O 0.00000000000000 0.70454815802357 0.70454815802357 15.999 2 O 0.29545184197643 0.00000000000000 0.29545184197643 15.999 3 O 0.70454815802357 0.00000000000000 0.70454815802357 15.999 4 O 0.00000000000000 0.29545184197643 0.29545184197643 15.999 *5 Na 0.50000000000000 0.17548426287859 0.67548426287859 22.990 6 Na 0.82451573712141 0.50000000000000 0.32451573712141 22.990 7 Na 0.17548426287859 0.50000000000000 0.67548426287859 22.990 8 Na 0.50000000000000 0.82451573712141 0.32451573712141 22.990 *9 Cu 0.14890708646703 0.14890708646703 0.29781417293406 63.546 10 Cu 0.85109291353297 0.14890708646703 0.00000000000000 63.546 11 Cu 0.14890708646703 0.85109291353297 0.00000000000000 63.546 12 Cu 0.85109291353297 0.85109291353297 0.70218582706594 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.713514679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.713514679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 4.667121720000000 Atomic positions (fractional): *1 O 0.70454815802357 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.79545184197643 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.20454815802357 0.50000000000000 15.999 > 3 4 O 0.29545184197643 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.20454815802357 0.50000000000000 0.50000000000000 15.999 > 1 6 O 0.00000000000000 0.29545184197643 0.00000000000000 15.999 > 2 7 O 0.00000000000000 0.70454815802357 0.00000000000000 15.999 > 3 8 O 0.79545184197643 0.50000000000000 0.50000000000000 15.999 > 4 *9 Na 0.67548426287859 0.00000000000000 0.50000000000000 22.990 > 5 10 Na 0.50000000000000 0.82451573712141 0.00000000000000 22.990 > 6 11 Na 0.50000000000000 0.17548426287859 0.00000000000000 22.990 > 7 12 Na 0.32451573712141 0.00000000000000 0.50000000000000 22.990 > 8 13 Na 0.17548426287859 0.50000000000000 0.00000000000000 22.990 > 5 14 Na 0.00000000000000 0.32451573712141 0.50000000000000 22.990 > 6 15 Na 0.00000000000000 0.67548426287859 0.50000000000000 22.990 > 7 16 Na 0.82451573712141 0.50000000000000 0.00000000000000 22.990 > 8 *17 Cu 0.14890708646703 0.14890708646703 0.00000000000000 63.546 > 9 18 Cu 0.14890708646703 0.85109291353297 0.00000000000000 63.546 > 10 19 Cu 0.35109291353297 0.64890708646703 0.50000000000000 63.546 > 11 20 Cu 0.35109291353297 0.35109291353297 0.50000000000000 63.546 > 12 21 Cu 0.64890708646703 0.64890708646703 0.50000000000000 63.546 > 9 22 Cu 0.64890708646703 0.35109291353297 0.50000000000000 63.546 > 10 23 Cu 0.85109291353297 0.14890708646703 0.00000000000000 63.546 > 11 24 Cu 0.85109291353297 0.85109291353297 0.00000000000000 63.546 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.713514679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.713514679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.334243440000000 Atomic positions (fractional): *1 O 0.70454815802357 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.70454815802357 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.79545184197643 0.25000000000000 15.999 > 2 4 O 0.50000000000000 0.79545184197643 0.75000000000000 15.999 > 2 5 O 0.50000000000000 0.20454815802357 0.25000000000000 15.999 > 3 6 O 0.50000000000000 0.20454815802357 0.75000000000000 15.999 > 3 7 O 0.29545184197643 0.00000000000000 0.00000000000000 15.999 > 4 8 O 0.29545184197643 0.00000000000000 0.50000000000000 15.999 > 4 9 O 0.20454815802357 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.20454815802357 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.29545184197643 0.00000000000000 15.999 > 2 12 O 0.00000000000000 0.29545184197643 0.50000000000000 15.999 > 2 13 O 0.00000000000000 0.70454815802357 0.00000000000000 15.999 > 3 14 O 0.00000000000000 0.70454815802357 0.50000000000000 15.999 > 3 15 O 0.79545184197643 0.50000000000000 0.25000000000000 15.999 > 4 16 O 0.79545184197643 0.50000000000000 0.75000000000000 15.999 > 4 *17 Na 0.67548426287859 0.00000000000000 0.25000000000000 22.990 > 5 18 Na 0.67548426287859 0.00000000000000 0.75000000000000 22.990 > 5 19 Na 0.50000000000000 0.82451573712141 0.00000000000000 22.990 > 6 20 Na 0.50000000000000 0.82451573712141 0.50000000000000 22.990 > 6 21 Na 0.50000000000000 0.17548426287859 0.00000000000000 22.990 > 7 22 Na 0.50000000000000 0.17548426287859 0.50000000000000 22.990 > 7 23 Na 0.32451573712141 0.00000000000000 0.25000000000000 22.990 > 8 24 Na 0.32451573712141 0.00000000000000 0.75000000000000 22.990 > 8 25 Na 0.17548426287859 0.50000000000000 0.00000000000000 22.990 > 5 26 Na 0.17548426287859 0.50000000000000 0.50000000000000 22.990 > 5 27 Na 0.00000000000000 0.32451573712141 0.25000000000000 22.990 > 6 28 Na 0.00000000000000 0.32451573712141 0.75000000000000 22.990 > 6 29 Na 0.00000000000000 0.67548426287859 0.25000000000000 22.990 > 7 30 Na 0.00000000000000 0.67548426287859 0.75000000000000 22.990 > 7 31 Na 0.82451573712141 0.50000000000000 0.00000000000000 22.990 > 8 32 Na 0.82451573712141 0.50000000000000 0.50000000000000 22.990 > 8 *33 Cu 0.14890708646703 0.14890708646703 0.00000000000000 63.546 > 9 34 Cu 0.14890708646703 0.14890708646703 0.50000000000000 63.546 > 9 35 Cu 0.14890708646703 0.85109291353297 0.00000000000000 63.546 > 10 36 Cu 0.14890708646703 0.85109291353297 0.50000000000000 63.546 > 10 37 Cu 0.35109291353297 0.64890708646703 0.25000000000000 63.546 > 11 38 Cu 0.35109291353297 0.64890708646703 0.75000000000000 63.546 > 11 39 Cu 0.35109291353297 0.35109291353297 0.25000000000000 63.546 > 12 40 Cu 0.35109291353297 0.35109291353297 0.75000000000000 63.546 > 12 41 Cu 0.64890708646703 0.64890708646703 0.25000000000000 63.546 > 9 42 Cu 0.64890708646703 0.64890708646703 0.75000000000000 63.546 > 9 43 Cu 0.64890708646703 0.35109291353297 0.25000000000000 63.546 > 10 44 Cu 0.64890708646703 0.35109291353297 0.75000000000000 63.546 > 10 45 Cu 0.85109291353297 0.14890708646703 0.00000000000000 63.546 > 11 46 Cu 0.85109291353297 0.14890708646703 0.50000000000000 63.546 > 11 47 Cu 0.85109291353297 0.85109291353297 0.00000000000000 63.546 > 12 48 Cu 0.85109291353297 0.85109291353297 0.50000000000000 63.546 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0582868 0.0000000 0.0000000 0.0000000 5.0582868 0.0000000 0.0000000 0.0000000 3.9465258 -------------------------- Born effective charges -------------------------- 1 O -1.5893461 0.0000000 0.0000000 0.0000000 -1.9335405 0.0000000 0.0000000 0.0000000 -0.7339343 2 O -1.9335405 0.0000000 0.0000000 0.0000000 -1.5893461 0.0000000 0.0000000 0.0000000 -0.7339343 3 O -1.9335405 0.0000000 0.0000000 0.0000000 -1.5893461 0.0000000 0.0000000 0.0000000 -0.7339343 4 O -1.5893461 0.0000000 0.0000000 0.0000000 -1.9335405 0.0000000 0.0000000 0.0000000 -0.7339343 5 Na 0.9018044 0.0000000 0.0000000 0.0000000 1.2702743 0.0000000 0.0000000 0.0000000 1.1387766 6 Na 1.2702743 0.0000000 0.0000000 0.0000000 0.9018044 0.0000000 0.0000000 0.0000000 1.1387766 7 Na 1.2702743 0.0000000 0.0000000 0.0000000 0.9018044 0.0000000 0.0000000 0.0000000 1.1387766 8 Na 0.9018044 0.0000000 0.0000000 0.0000000 1.2702743 0.0000000 0.0000000 0.0000000 1.1387766 9 Cu 0.6754040 -0.8460174 0.0000000 -0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 10 Cu 0.6754040 0.8460174 0.0000000 0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 11 Cu 0.6754040 0.8460174 0.0000000 0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 12 Cu 0.6754040 -0.8460174 0.0000000 -0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.068 Solver_block: 160 / 160 - Time: 0.033 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.103 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 3060/3060 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 219 Number of blocks in projector: 219 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (219, 210), data: False |-- (36, 36), data: True |-- (48, 45), data: True |-- (51, 50), data: True |-- (84, 79), 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 2026-01-07 22:22:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:22:37]------------------------- 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): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.356757340000000 4.356757340000000 2.333560860000000 b 4.356757340000000 -4.356757340000000 2.333560860000000 c 4.356757340000000 4.356757340000000 -2.333560860000000 Atomic positions (fractional): 1 O 0.00000000000000 0.70454815802357 0.70454815802357 15.999 2 O 0.29545184197643 0.00000000000000 0.29545184197643 15.999 3 O 0.70454815802357 0.00000000000000 0.70454815802357 15.999 4 O 0.00000000000000 0.29545184197643 0.29545184197643 15.999 5 Na 0.50000000000000 0.17548426287859 0.67548426287859 22.990 6 Na 0.82451573712141 0.50000000000000 0.32451573712141 22.990 7 Na 0.17548426287859 0.50000000000000 0.67548426287859 22.990 8 Na 0.50000000000000 0.82451573712141 0.32451573712141 22.990 9 Cu 0.14890708646703 0.14890708646703 0.29781417293406 63.546 10 Cu 0.85109291353297 0.14890708646703 0.00000000000000 63.546 11 Cu 0.14890708646703 0.85109291353297 0.00000000000000 63.546 12 Cu 0.85109291353297 0.85109291353297 0.70218582706594 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.713514679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.713514679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.334243440000000 Atomic positions (fractional): 1 O 0.70454815802357 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.70454815802357 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.79545184197643 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.79545184197643 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.20454815802357 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.20454815802357 0.75000000000000 15.999 > 5 7 O 0.29545184197643 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.29545184197643 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.20454815802357 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.20454815802357 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.29545184197643 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.29545184197643 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.70454815802357 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.70454815802357 0.50000000000000 15.999 > 5 15 O 0.79545184197643 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.79545184197643 0.50000000000000 0.75000000000000 15.999 > 7 17 Na 0.67548426287859 0.00000000000000 0.25000000000000 22.990 > 17 18 Na 0.67548426287859 0.00000000000000 0.75000000000000 22.990 > 17 19 Na 0.50000000000000 0.82451573712141 0.00000000000000 22.990 > 19 20 Na 0.50000000000000 0.82451573712141 0.50000000000000 22.990 > 19 21 Na 0.50000000000000 0.17548426287859 0.00000000000000 22.990 > 21 22 Na 0.50000000000000 0.17548426287859 0.50000000000000 22.990 > 21 23 Na 0.32451573712141 0.00000000000000 0.25000000000000 22.990 > 23 24 Na 0.32451573712141 0.00000000000000 0.75000000000000 22.990 > 23 25 Na 0.17548426287859 0.50000000000000 0.00000000000000 22.990 > 17 26 Na 0.17548426287859 0.50000000000000 0.50000000000000 22.990 > 17 27 Na 0.00000000000000 0.32451573712141 0.25000000000000 22.990 > 19 28 Na 0.00000000000000 0.32451573712141 0.75000000000000 22.990 > 19 29 Na 0.00000000000000 0.67548426287859 0.25000000000000 22.990 > 21 30 Na 0.00000000000000 0.67548426287859 0.75000000000000 22.990 > 21 31 Na 0.82451573712141 0.50000000000000 0.00000000000000 22.990 > 23 32 Na 0.82451573712141 0.50000000000000 0.50000000000000 22.990 > 23 33 Cu 0.14890708646703 0.14890708646703 0.00000000000000 63.546 > 33 34 Cu 0.14890708646703 0.14890708646703 0.50000000000000 63.546 > 33 35 Cu 0.14890708646703 0.85109291353297 0.00000000000000 63.546 > 35 36 Cu 0.14890708646703 0.85109291353297 0.50000000000000 63.546 > 35 37 Cu 0.35109291353297 0.64890708646703 0.25000000000000 63.546 > 37 38 Cu 0.35109291353297 0.64890708646703 0.75000000000000 63.546 > 37 39 Cu 0.35109291353297 0.35109291353297 0.25000000000000 63.546 > 39 40 Cu 0.35109291353297 0.35109291353297 0.75000000000000 63.546 > 39 41 Cu 0.64890708646703 0.64890708646703 0.25000000000000 63.546 > 33 42 Cu 0.64890708646703 0.64890708646703 0.75000000000000 63.546 > 33 43 Cu 0.64890708646703 0.35109291353297 0.25000000000000 63.546 > 35 44 Cu 0.64890708646703 0.35109291353297 0.75000000000000 63.546 > 35 45 Cu 0.85109291353297 0.14890708646703 0.00000000000000 63.546 > 37 46 Cu 0.85109291353297 0.14890708646703 0.50000000000000 63.546 > 37 47 Cu 0.85109291353297 0.85109291353297 0.00000000000000 63.546 > 39 48 Cu 0.85109291353297 0.85109291353297 0.50000000000000 63.546 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0582868 0.0000000 0.0000000 0.0000000 5.0582868 0.0000000 0.0000000 0.0000000 3.9465258 -------------------------- Born effective charges -------------------------- 1 O -1.5893461 0.0000000 0.0000000 0.0000000 -1.9335405 0.0000000 0.0000000 0.0000000 -0.7339343 2 O -1.9335405 0.0000000 0.0000000 0.0000000 -1.5893461 0.0000000 0.0000000 0.0000000 -0.7339343 3 O -1.9335405 0.0000000 0.0000000 0.0000000 -1.5893461 0.0000000 0.0000000 0.0000000 -0.7339343 4 O -1.5893461 0.0000000 0.0000000 0.0000000 -1.9335405 0.0000000 0.0000000 0.0000000 -0.7339343 5 Na 0.9018044 0.0000000 0.0000000 0.0000000 1.2702743 0.0000000 0.0000000 0.0000000 1.1387766 6 Na 1.2702743 0.0000000 0.0000000 0.0000000 0.9018044 0.0000000 0.0000000 0.0000000 1.1387766 7 Na 1.2702743 0.0000000 0.0000000 0.0000000 0.9018044 0.0000000 0.0000000 0.0000000 1.1387766 8 Na 0.9018044 0.0000000 0.0000000 0.0000000 1.2702743 0.0000000 0.0000000 0.0000000 1.1387766 9 Cu 0.6754040 -0.8460174 0.0000000 -0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 10 Cu 0.6754040 0.8460174 0.0000000 0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 11 Cu 0.6754040 0.8460174 0.0000000 0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 12 Cu 0.6754040 -0.8460174 0.0000000 -0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, 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: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:22:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:22:40]------------------------- 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): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.356757340000000 4.356757340000000 2.333560860000000 b 4.356757340000000 -4.356757340000000 2.333560860000000 c 4.356757340000000 4.356757340000000 -2.333560860000000 Atomic positions (fractional): 1 O 0.00000000000000 0.70454815802357 0.70454815802357 15.999 2 O 0.29545184197643 0.00000000000000 0.29545184197643 15.999 3 O 0.70454815802357 0.00000000000000 0.70454815802357 15.999 4 O 0.00000000000000 0.29545184197643 0.29545184197643 15.999 5 Na 0.50000000000000 0.17548426287859 0.67548426287859 22.990 6 Na 0.82451573712141 0.50000000000000 0.32451573712141 22.990 7 Na 0.17548426287859 0.50000000000000 0.67548426287859 22.990 8 Na 0.50000000000000 0.82451573712141 0.32451573712141 22.990 9 Cu 0.14890708646703 0.14890708646703 0.29781417293406 63.546 10 Cu 0.85109291353297 0.14890708646703 0.00000000000000 63.546 11 Cu 0.14890708646703 0.85109291353297 0.00000000000000 63.546 12 Cu 0.85109291353297 0.85109291353297 0.70218582706594 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.713514679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.713514679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.334243440000000 Atomic positions (fractional): 1 O 0.70454815802357 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.70454815802357 0.00000000000000 0.50000000000000 15.999 > 1 3 O 0.50000000000000 0.79545184197643 0.25000000000000 15.999 > 3 4 O 0.50000000000000 0.79545184197643 0.75000000000000 15.999 > 3 5 O 0.50000000000000 0.20454815802357 0.25000000000000 15.999 > 5 6 O 0.50000000000000 0.20454815802357 0.75000000000000 15.999 > 5 7 O 0.29545184197643 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.29545184197643 0.00000000000000 0.50000000000000 15.999 > 7 9 O 0.20454815802357 0.50000000000000 0.25000000000000 15.999 > 1 10 O 0.20454815802357 0.50000000000000 0.75000000000000 15.999 > 1 11 O 0.00000000000000 0.29545184197643 0.00000000000000 15.999 > 3 12 O 0.00000000000000 0.29545184197643 0.50000000000000 15.999 > 3 13 O 0.00000000000000 0.70454815802357 0.00000000000000 15.999 > 5 14 O 0.00000000000000 0.70454815802357 0.50000000000000 15.999 > 5 15 O 0.79545184197643 0.50000000000000 0.25000000000000 15.999 > 7 16 O 0.79545184197643 0.50000000000000 0.75000000000000 15.999 > 7 17 Na 0.67548426287859 0.00000000000000 0.25000000000000 22.990 > 17 18 Na 0.67548426287859 0.00000000000000 0.75000000000000 22.990 > 17 19 Na 0.50000000000000 0.82451573712141 0.00000000000000 22.990 > 19 20 Na 0.50000000000000 0.82451573712141 0.50000000000000 22.990 > 19 21 Na 0.50000000000000 0.17548426287859 0.00000000000000 22.990 > 21 22 Na 0.50000000000000 0.17548426287859 0.50000000000000 22.990 > 21 23 Na 0.32451573712141 0.00000000000000 0.25000000000000 22.990 > 23 24 Na 0.32451573712141 0.00000000000000 0.75000000000000 22.990 > 23 25 Na 0.17548426287859 0.50000000000000 0.00000000000000 22.990 > 17 26 Na 0.17548426287859 0.50000000000000 0.50000000000000 22.990 > 17 27 Na 0.00000000000000 0.32451573712141 0.25000000000000 22.990 > 19 28 Na 0.00000000000000 0.32451573712141 0.75000000000000 22.990 > 19 29 Na 0.00000000000000 0.67548426287859 0.25000000000000 22.990 > 21 30 Na 0.00000000000000 0.67548426287859 0.75000000000000 22.990 > 21 31 Na 0.82451573712141 0.50000000000000 0.00000000000000 22.990 > 23 32 Na 0.82451573712141 0.50000000000000 0.50000000000000 22.990 > 23 33 Cu 0.14890708646703 0.14890708646703 0.00000000000000 63.546 > 33 34 Cu 0.14890708646703 0.14890708646703 0.50000000000000 63.546 > 33 35 Cu 0.14890708646703 0.85109291353297 0.00000000000000 63.546 > 35 36 Cu 0.14890708646703 0.85109291353297 0.50000000000000 63.546 > 35 37 Cu 0.35109291353297 0.64890708646703 0.25000000000000 63.546 > 37 38 Cu 0.35109291353297 0.64890708646703 0.75000000000000 63.546 > 37 39 Cu 0.35109291353297 0.35109291353297 0.25000000000000 63.546 > 39 40 Cu 0.35109291353297 0.35109291353297 0.75000000000000 63.546 > 39 41 Cu 0.64890708646703 0.64890708646703 0.25000000000000 63.546 > 33 42 Cu 0.64890708646703 0.64890708646703 0.75000000000000 63.546 > 33 43 Cu 0.64890708646703 0.35109291353297 0.25000000000000 63.546 > 35 44 Cu 0.64890708646703 0.35109291353297 0.75000000000000 63.546 > 35 45 Cu 0.85109291353297 0.14890708646703 0.00000000000000 63.546 > 37 46 Cu 0.85109291353297 0.14890708646703 0.50000000000000 63.546 > 37 47 Cu 0.85109291353297 0.85109291353297 0.00000000000000 63.546 > 39 48 Cu 0.85109291353297 0.85109291353297 0.50000000000000 63.546 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0582868 0.0000000 0.0000000 0.0000000 5.0582868 0.0000000 0.0000000 0.0000000 3.9465258 -------------------------- Born effective charges -------------------------- 1 O -1.5893461 0.0000000 0.0000000 0.0000000 -1.9335405 0.0000000 0.0000000 0.0000000 -0.7339343 2 O -1.9335405 0.0000000 0.0000000 0.0000000 -1.5893461 0.0000000 0.0000000 0.0000000 -0.7339343 3 O -1.9335405 0.0000000 0.0000000 0.0000000 -1.5893461 0.0000000 0.0000000 0.0000000 -0.7339343 4 O -1.5893461 0.0000000 0.0000000 0.0000000 -1.9335405 0.0000000 0.0000000 0.0000000 -0.7339343 5 Na 0.9018044 0.0000000 0.0000000 0.0000000 1.2702743 0.0000000 0.0000000 0.0000000 1.1387766 6 Na 1.2702743 0.0000000 0.0000000 0.0000000 0.9018044 0.0000000 0.0000000 0.0000000 1.1387766 7 Na 1.2702743 0.0000000 0.0000000 0.0000000 0.9018044 0.0000000 0.0000000 0.0000000 1.1387766 8 Na 0.9018044 0.0000000 0.0000000 0.0000000 1.2702743 0.0000000 0.0000000 0.0000000 1.1387766 9 Cu 0.6754040 -0.8460174 0.0000000 -0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 10 Cu 0.6754040 0.8460174 0.0000000 0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 11 Cu 0.6754040 0.8460174 0.0000000 0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 12 Cu 0.6754040 -0.8460174 0.0000000 -0.8460174 0.6754040 0.0000000 0.0000000 0.0000000 -0.4048423 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) 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 6 132 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 11 11 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: 0.74, Number of G-points: 311, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 96 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 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.468 ( 0.000 0.000 0.000) 0.000 5.468 ( 0.000 0.000 0.000) 0.000 5.554 ( 0.000 0.000 0.000) 0.000 5.554 ( 0.000 0.000 0.000) 0.000 5.576 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.129 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 9.377 ( 0.000 0.000 0.000) 0.000 9.677 ( 0.000 0.000 0.000) 0.000 9.677 ( 0.000 0.000 0.000) 0.000 10.151 ( 0.000 0.000 0.000) 0.000 16.198 ( 0.000 0.000 0.000) 0.000 16.198 ( 0.000 0.000 0.000) 0.000 16.605 ( 0.000 0.000 0.000) 0.000 17.263 ( 0.000 0.000 0.000) 0.000 17.823 ( 0.000 0.000 0.000) 0.000 18.319 ( 0.000 0.000 0.000) 0.000 18.319 ( 0.000 0.000 0.000) 0.000 18.354 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 13.573 13.573 0.000) 19.195 0.638 ( 16.822 16.822 0.000) 23.790 1.316 ( 31.738 31.738 0.000) 44.884 2.074 ( -2.249 -2.249 0.000) 3.180 2.246 ( 6.498 6.498 0.000) 9.189 2.642 ( 3.697 3.697 0.000) 5.228 2.832 ( -4.207 -4.207 0.000) 5.949 3.549 ( 7.359 7.359 0.000) 10.408 3.846 ( -2.241 -2.241 0.000) 3.169 4.569 ( -2.676 -2.676 0.000) 3.784 4.597 ( 4.408 4.408 0.000) 6.233 4.802 ( 2.676 2.676 0.000) 3.785 5.181 ( -14.111 -14.111 0.000) 19.956 5.195 ( -3.874 -3.874 0.000) 5.478 5.306 ( -6.059 -6.059 0.000) 8.569 5.317 ( -3.924 -3.924 0.000) 5.549 5.497 ( 1.185 1.185 0.000) 1.676 5.818 ( 5.828 5.828 0.000) 8.242 6.233 ( 3.381 3.381 0.000) 4.781 6.242 ( 0.147 0.147 0.000) 0.208 6.329 ( 8.960 8.960 0.000) 12.671 6.551 ( -0.173 -0.173 0.000) 0.245 6.735 ( -1.320 -1.320 0.000) 1.867 7.038 ( -9.241 -9.241 0.000) 13.069 9.294 ( -3.359 -3.359 0.000) 4.750 9.624 ( -2.346 -2.346 0.000) 3.318 9.746 ( 2.679 2.679 0.000) 3.789 10.196 ( 1.945 1.945 0.000) 2.751 16.043 ( -6.597 -6.597 0.000) 9.330 16.251 ( 1.468 1.468 0.000) 2.076 16.726 ( 5.055 5.055 0.000) 7.149 17.373 ( 4.473 4.473 0.000) 6.326 17.683 ( -6.598 -6.598 0.000) 9.331 18.317 ( -0.033 -0.033 0.000) 0.047 18.425 ( 3.267 3.267 0.000) 4.620 19.451 ( 2.759 2.759 0.000) 3.901 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 11.480 11.480 0.000) 16.235 1.280 ( 16.556 16.556 0.000) 23.413 1.936 ( -4.838 -4.838 0.000) 6.842 2.302 ( 18.231 18.231 0.000) 25.782 2.484 ( -12.434 -12.434 0.000) 17.585 2.554 ( 8.356 8.356 0.000) 11.817 2.815 ( 4.370 4.370 0.000) 6.180 3.746 ( -2.482 -2.482 0.000) 3.510 3.966 ( 10.839 10.839 0.000) 15.329 4.551 ( 2.436 2.436 0.000) 3.446 4.648 ( -12.351 -12.351 0.000) 17.467 4.762 ( 3.956 3.956 0.000) 5.594 4.908 ( 3.117 3.117 0.000) 4.408 4.997 ( -3.733 -3.733 0.000) 5.279 5.125 ( -3.233 -3.233 0.000) 4.572 5.237 ( -2.260 -2.260 0.000) 3.197 5.515 ( -0.919 -0.919 0.000) 1.300 5.994 ( 3.209 3.209 0.000) 4.538 6.249 ( 0.219 0.219 0.000) 0.310 6.303 ( 0.354 0.354 0.000) 0.501 6.547 ( -0.085 -0.085 0.000) 0.120 6.587 ( -12.159 -12.159 0.000) 17.196 6.610 ( 5.250 5.250 0.000) 7.425 6.681 ( -1.628 -1.628 0.000) 2.302 9.174 ( -2.509 -2.509 0.000) 3.548 9.535 ( -1.885 -1.885 0.000) 2.665 9.836 ( 1.777 1.777 0.000) 2.513 10.267 ( 1.480 1.480 0.000) 2.093 15.804 ( -4.958 -4.958 0.000) 7.011 16.377 ( 4.837 4.837 0.000) 6.841 16.886 ( 1.918 1.918 0.000) 2.712 17.406 ( -6.287 -6.287 0.000) 8.891 17.525 ( 2.976 2.976 0.000) 4.208 18.316 ( -0.024 -0.024 0.000) 0.033 18.560 ( 3.169 3.169 0.000) 4.482 19.555 ( 2.197 2.197 0.000) 3.107 ======================= Grid point 3 (4/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 0.000 0.000 0.000) 0.000 1.788 ( -0.000 -0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 2.040 ( -0.000 -0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.941 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.148 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.275 ( -0.000 -0.000 0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.544 ( 0.000 0.000 0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 9.123 ( 0.000 0.000 0.000) 0.000 9.497 ( 0.000 0.000 0.000) 0.000 9.872 ( 0.000 0.000 0.000) 0.000 10.297 ( 0.000 0.000 0.000) 0.000 15.704 ( 0.000 0.000 0.000) 0.000 16.522 ( -0.000 -0.000 0.000) 0.000 16.865 ( 0.000 0.000 0.000) 0.000 17.293 ( 0.000 0.000 0.000) 0.000 17.583 ( 0.000 0.000 0.000) 0.000 18.315 ( 0.000 0.000 0.000) 0.000 18.627 ( 0.000 0.000 0.000) 0.000 19.599 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/96) ======================= q-point: (-0.17 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.000 -11.566 -15.244) 19.135 1.079 ( 0.000 -24.804 -13.952) 28.458 1.864 ( 0.000 -11.061 -34.603) 36.327 2.406 ( 0.000 1.093 -9.612) 9.673 2.428 ( 0.000 -0.598 -10.810) 10.827 2.602 ( 0.000 -4.440 -0.326) 4.452 3.043 ( 0.000 -4.889 -7.313) 8.797 3.586 ( 0.000 -0.651 -6.896) 6.926 3.844 ( -0.000 2.385 1.166) 2.655 4.555 ( 0.000 -3.129 -1.602) 3.515 4.565 ( 0.000 -2.579 -0.699) 2.672 4.715 ( 0.000 -2.144 -0.370) 2.176 5.249 ( 0.000 1.292 -0.863) 1.554 5.328 ( -0.000 6.826 2.755) 7.361 5.398 ( -0.000 0.393 1.808) 1.850 5.545 ( 0.000 15.614 -10.513) 18.823 5.711 ( 0.000 0.330 -5.357) 5.368 5.846 ( -0.000 7.475 -3.433) 8.226 5.986 ( -0.000 -7.545 4.732) 8.906 6.146 ( -0.000 0.962 4.098) 4.210 6.657 ( 0.000 1.473 -7.965) 8.100 6.672 ( 0.000 -3.011 -7.133) 7.743 6.758 ( 0.000 1.615 -5.227) 5.470 6.924 ( 0.000 -13.418 -11.347) 17.573 9.049 ( -0.000 2.347 14.537) 14.725 9.499 ( -0.000 -0.023 9.157) 9.157 9.527 ( -0.000 -2.551 9.398) 9.738 10.668 ( -0.000 17.635 -0.084) 17.635 16.116 ( -0.000 5.466 0.633) 5.502 16.199 ( 0.000 -1.944 1.144) 2.255 16.591 ( -0.000 -1.588 1.632) 2.277 17.353 ( 0.000 -5.168 -1.321) 5.334 17.594 ( -0.000 10.055 4.507) 11.019 18.360 ( 0.000 -1.622 -1.110) 1.965 18.464 ( 0.000 -2.329 -3.997) 4.626 18.717 ( 0.000 -26.832 8.586) 28.172 ======================= Grid point 9 (6/96) ======================= q-point: (-0.17 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 16.755 8.846 -9.994) 21.421 1.613 ( 15.638 9.835 -16.164) 24.547 2.238 ( 18.414 4.717 -17.313) 25.712 2.370 ( -1.724 -1.528 -10.921) 11.162 2.512 ( 4.158 4.948 -5.108) 8.238 2.748 ( 5.494 3.595 -1.259) 6.685 2.940 ( 0.366 -16.388 -8.282) 18.366 3.757 ( -3.708 -0.330 0.860) 3.821 3.801 ( 6.062 11.239 -4.092) 13.409 4.568 ( 3.433 -1.417 -1.424) 3.978 4.700 ( 3.894 3.776 -1.101) 5.535 4.792 ( 2.190 2.381 1.075) 3.409 5.020 ( -11.701 -4.268 -4.232) 13.154 5.200 ( -11.249 -2.602 -10.373) 15.521 5.285 ( -0.896 -0.085 -1.426) 1.686 5.442 ( -1.386 2.110 0.567) 2.588 5.544 ( -0.047 -9.471 -8.736) 12.884 5.871 ( -0.518 5.203 1.016) 5.327 6.087 ( 2.701 -1.204 6.026) 6.713 6.136 ( -1.334 1.132 4.556) 4.880 6.584 ( 0.386 -1.765 -4.749) 5.081 6.646 ( -4.771 -2.055 0.858) 5.265 6.808 ( -4.502 2.137 -7.881) 9.324 7.112 ( 9.411 -0.915 -18.459) 20.740 8.979 ( -2.725 -1.391 12.263) 12.639 9.520 ( -0.202 1.739 7.899) 8.091 9.572 ( 1.852 -0.243 9.361) 9.546 10.325 ( -8.509 -4.742 -0.199) 9.743 15.951 ( -4.712 -4.984 -1.333) 6.988 16.259 ( 2.566 2.600 1.340) 3.891 16.710 ( 0.874 7.932 2.513) 8.366 17.349 ( -9.727 -4.343 5.477) 11.978 17.487 ( 5.205 1.721 -0.360) 5.494 18.391 ( 3.493 -1.759 -1.442) 4.168 18.537 ( 3.777 0.692 -1.689) 4.195 19.210 ( 12.983 5.621 10.429) 17.576 ======================= Grid point 10 (7/96) ======================= q-point: (-0.17 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 13.010 10.301 -7.245) 18.107 2.039 ( 12.564 6.747 -19.861) 24.450 2.230 ( -6.157 -3.618 -14.904) 16.527 2.461 ( -4.639 -10.811 -6.845) 13.610 2.668 ( 11.692 -5.684 -5.547) 14.134 2.713 ( 3.609 2.810 -1.382) 4.778 2.892 ( 2.409 0.393 -1.165) 2.704 3.644 ( -3.041 -1.520 2.300) 4.104 4.057 ( 4.019 0.100 3.950) 5.636 4.659 ( 3.886 1.910 -1.652) 4.635 4.814 ( 0.122 4.643 -0.717) 4.700 4.820 ( -9.945 5.626 -17.996) 21.317 4.886 ( -1.553 6.185 -0.434) 6.392 5.068 ( 2.849 -3.374 -2.888) 5.276 5.247 ( -0.879 -1.646 -3.456) 3.928 5.318 ( 2.302 -9.018 -6.369) 11.278 5.555 ( 2.835 0.861 -4.850) 5.684 5.877 ( -3.699 -1.010 4.257) 5.730 6.065 ( -1.978 0.473 6.258) 6.580 6.131 ( -2.287 1.960 5.376) 6.163 6.527 ( -3.148 -0.357 3.145) 4.464 6.577 ( 0.984 -0.452 -3.505) 3.669 6.687 ( -4.455 -1.646 -13.210) 14.038 7.248 ( 5.144 -0.906 -20.189) 20.853 8.917 ( -1.330 -0.557 10.559) 10.657 9.540 ( -0.226 0.633 1.762) 1.886 9.588 ( -0.203 0.552 12.353) 12.367 10.179 ( -1.350 -1.735 6.371) 6.740 15.808 ( -0.702 -3.494 -2.991) 4.653 16.391 ( 1.334 5.285 2.686) 6.077 16.820 ( -2.967 3.972 1.562) 5.198 17.126 ( -5.924 -0.651 5.565) 8.154 17.581 ( 2.181 0.333 0.056) 2.207 18.420 ( 4.319 -3.342 -2.481) 5.998 18.606 ( 2.672 -0.524 0.937) 2.880 19.425 ( 4.242 0.783 7.947) 9.042 ======================= Grid point 13 (8/96) ======================= q-point: (-0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 0.000 -4.962 -7.867) 9.301 1.941 ( 0.000 -16.310 -8.536) 18.409 2.546 ( 0.000 1.697 -1.167) 2.060 2.703 ( 0.000 -1.537 -5.227) 5.448 2.822 ( 0.000 -5.317 -3.999) 6.653 2.872 ( 0.000 -1.070 -7.867) 7.939 3.443 ( 0.000 -4.798 -5.769) 7.503 3.724 ( -0.000 3.655 1.681) 4.023 3.965 ( 0.000 0.823 -10.124) 10.158 4.698 ( -0.000 0.011 2.363) 2.363 4.709 ( 0.000 -4.382 -1.838) 4.752 4.723 ( 0.000 0.120 -2.816) 2.818 5.187 ( -0.000 2.558 1.473) 2.952 5.199 ( 0.000 -0.967 -3.264) 3.404 5.445 ( 0.000 -1.323 -4.005) 4.217 5.738 ( -0.000 3.370 4.173) 5.364 5.779 ( -0.000 2.045 0.651) 2.147 5.787 ( 0.000 3.189 -7.615) 8.256 5.893 ( -0.000 -2.345 3.897) 4.548 5.907 ( -0.000 1.717 6.171) 6.406 6.880 ( 0.000 10.179 -17.421) 20.176 7.233 ( 0.000 0.254 -19.790) 19.792 7.284 ( 0.000 1.464 -19.305) 19.360 7.851 ( 0.000 -7.909 -13.188) 15.378 8.250 ( -0.000 -2.705 23.136) 23.294 8.990 ( -0.000 0.134 15.646) 15.646 9.110 ( -0.000 -4.960 12.015) 12.998 10.157 ( -0.000 11.429 11.172) 15.983 16.003 ( -0.000 3.714 0.209) 3.720 16.229 ( 0.000 -3.676 0.115) 3.678 16.546 ( -0.000 -1.105 1.671) 2.004 17.227 ( -0.000 9.332 3.501) 9.967 17.496 ( 0.000 -3.725 -1.015) 3.861 18.441 ( 0.000 -1.313 -1.163) 1.754 18.693 ( 0.000 -0.100 -5.656) 5.657 18.839 ( 0.000 -12.950 5.037) 13.895 ======================= Grid point 14 (9/96) ======================= q-point: (-0.35 -0.02 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 6.695 -6.695 -13.493) 16.484 1.666 ( 10.231 -10.231 -8.707) 16.886 2.593 ( 2.438 -2.438 -0.485) 3.482 2.696 ( -1.789 1.789 -4.862) 5.481 2.714 ( -0.217 0.217 -7.838) 7.844 2.907 ( 4.366 -4.366 -7.894) 10.022 3.313 ( -2.643 2.643 -8.072) 8.895 3.761 ( -2.154 2.154 1.937) 3.610 4.019 ( -0.587 0.587 -10.662) 10.695 4.615 ( 0.645 -0.645 -2.655) 2.808 4.679 ( 1.768 -1.768 -0.568) 2.564 4.769 ( 0.524 -0.524 -1.229) 1.434 5.131 ( -3.500 3.500 -1.262) 5.109 5.355 ( 2.210 -2.210 1.521) 3.476 5.394 ( 0.641 -0.641 -3.801) 3.908 5.765 ( -2.600 2.600 4.662) 5.938 5.784 ( 0.919 -0.919 -1.860) 2.269 5.829 ( 0.961 -0.961 3.658) 3.903 5.857 ( -1.586 1.586 -1.180) 2.535 5.929 ( -0.265 0.265 6.769) 6.780 7.080 ( -5.137 5.137 -19.886) 21.172 7.080 ( -4.883 4.883 -20.463) 21.596 7.384 ( 2.036 -2.036 -17.335) 17.573 7.739 ( 5.376 -5.376 -17.673) 19.239 8.222 ( 1.010 -1.010 25.724) 25.764 8.982 ( -0.493 0.493 15.287) 15.302 9.068 ( 3.716 -3.716 14.040) 14.991 10.279 ( -7.257 7.257 12.445) 16.131 16.081 ( -2.360 2.360 -0.863) 3.447 16.144 ( 0.824 -0.824 1.947) 2.269 16.552 ( 3.573 -3.573 2.446) 5.614 17.334 ( -7.329 7.329 4.517) 11.307 17.453 ( 2.543 -2.543 -1.938) 4.085 18.433 ( 0.445 -0.445 -2.471) 2.550 18.675 ( 9.469 -9.469 3.236) 13.777 18.695 ( -0.429 0.429 -7.515) 7.539 ======================= Grid point 16 (10/96) ======================= q-point: (-0.35 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 7.272 12.814 -3.156) 15.068 2.209 ( 6.437 4.385 -3.509) 8.543 2.579 ( 0.557 4.664 -1.773) 5.021 2.770 ( 4.106 -0.706 -4.626) 6.226 2.816 ( -5.201 -2.447 -5.142) 7.712 2.922 ( 4.517 0.334 -2.525) 5.186 3.385 ( 4.727 -12.547 -6.603) 14.945 3.617 ( -2.832 -3.172 1.205) 4.419 4.002 ( 4.438 -5.738 0.088) 7.254 4.677 ( -0.634 3.415 1.917) 3.967 4.728 ( 2.688 -1.387 -1.284) 3.286 4.805 ( 0.826 2.892 -0.655) 3.078 5.211 ( 4.174 1.582 -4.198) 6.128 5.310 ( 0.745 5.855 -2.505) 6.412 5.458 ( 0.436 -0.210 -5.847) 5.867 5.649 ( -3.900 -0.412 -7.145) 8.150 5.715 ( -2.774 -0.104 1.556) 3.182 5.748 ( -2.124 -0.601 -0.391) 2.241 5.861 ( -2.314 -0.020 4.592) 5.142 5.898 ( -1.286 -0.556 4.006) 4.244 6.705 ( -9.021 1.360 -16.665) 18.999 7.123 ( 1.886 -6.674 -21.013) 22.127 7.332 ( -2.457 3.444 -18.626) 19.101 7.974 ( 5.195 -0.644 -8.015) 9.573 8.309 ( 3.675 -0.871 19.485) 19.848 8.977 ( 0.159 -0.847 14.233) 14.259 9.234 ( 2.698 4.166 9.990) 11.155 9.913 ( -8.552 -3.563 9.915) 13.570 15.967 ( -0.815 0.494 -1.854) 2.085 16.244 ( 0.719 -1.625 1.397) 2.260 16.621 ( -1.234 6.459 1.391) 6.721 17.047 ( -4.375 -3.704 1.548) 5.938 17.562 ( 1.834 0.763 0.254) 2.003 18.495 ( 3.158 1.106 0.138) 3.349 18.673 ( -0.639 -1.875 -3.535) 4.053 19.059 ( 7.788 0.620 8.593) 11.614 ======================= Grid point 17 (11/96) ======================= q-point: (-0.35 -0.02 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( -4.228 4.228 -3.393) 6.875 2.319 ( -6.053 6.053 2.719) 8.982 2.647 ( 1.892 -1.892 -4.243) 5.016 2.708 ( -0.107 0.107 -6.833) 6.834 2.749 ( -2.568 2.568 -1.964) 4.128 3.017 ( 1.778 -1.778 -2.678) 3.673 3.272 ( 10.126 -10.126 -6.402) 15.686 3.561 ( 2.320 -2.320 0.311) 3.296 3.933 ( 11.281 -11.281 6.618) 17.272 4.747 ( 1.414 -1.414 0.121) 2.003 4.763 ( -2.607 2.607 1.006) 3.821 4.831 ( -4.180 4.180 -0.386) 5.925 5.273 ( 2.403 -2.403 -5.347) 6.336 5.421 ( -2.038 2.038 -10.001) 10.408 5.441 ( 0.044 -0.044 -5.211) 5.211 5.638 ( -1.910 1.910 2.377) 3.598 5.657 ( -0.002 0.002 -1.224) 1.224 5.692 ( -0.702 0.702 -1.330) 1.660 5.856 ( -2.819 2.819 4.580) 6.072 5.859 ( -0.077 0.077 2.665) 2.667 6.622 ( -5.451 5.451 -17.936) 19.522 7.076 ( 4.445 -4.445 -21.537) 22.436 7.335 ( -2.315 2.315 -18.902) 19.183 8.018 ( 2.674 -2.674 -6.631) 7.633 8.338 ( 2.848 -2.848 19.342) 19.757 8.971 ( 0.666 -0.666 12.284) 12.320 9.316 ( -3.633 3.633 9.859) 11.117 9.776 ( 0.170 -0.170 9.702) 9.705 15.969 ( 1.062 -1.062 -4.142) 4.406 16.233 ( -2.077 2.077 3.922) 4.900 16.680 ( -5.012 5.012 1.569) 7.260 16.962 ( 2.293 -2.293 0.015) 3.243 17.587 ( -0.090 0.090 0.712) 0.724 18.575 ( 1.046 -1.046 2.148) 2.608 18.612 ( 1.101 -1.101 -3.866) 4.168 19.140 ( 2.677 -2.677 9.682) 10.396 ======================= Grid point 20 (12/96) ======================= q-point: ( 0.48 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -0.000 2.915 0.613) 2.978 2.231 ( -0.000 2.331 1.608) 2.832 2.539 ( -0.000 0.173 0.150) 0.229 2.845 ( -0.000 3.841 2.619) 4.649 2.892 ( 0.000 -3.864 0.382) 3.883 2.953 ( -0.000 1.361 1.022) 1.701 3.578 ( -0.000 1.378 1.532) 2.060 3.641 ( 0.000 -1.347 -0.496) 1.435 4.123 ( -0.000 3.366 2.665) 4.293 4.583 ( 0.000 -1.354 -1.993) 2.409 4.789 ( -0.000 0.614 0.375) 0.719 4.795 ( -0.000 0.947 0.735) 1.199 5.136 ( 0.000 0.063 -0.749) 0.752 5.392 ( -0.000 5.375 7.012) 8.835 5.548 ( 0.000 -3.935 -8.139) 9.040 5.572 ( -0.000 1.401 6.015) 6.176 5.696 ( 0.000 -1.514 -5.129) 5.348 5.786 ( 0.000 -1.177 -1.308) 1.760 5.839 ( -0.000 -3.568 2.927) 4.615 5.881 ( -0.000 1.062 0.101) 1.067 7.121 ( -0.000 -8.004 25.213) 26.453 7.567 ( -0.000 0.003 11.599) 11.599 7.606 ( -0.000 -1.114 12.108) 12.159 7.742 ( 0.000 6.080 -22.960) 23.751 8.160 ( 0.000 2.425 -3.303) 4.098 8.716 ( 0.000 -0.113 -9.621) 9.621 9.097 ( -0.000 2.888 -0.712) 2.975 9.778 ( 0.000 -5.089 -6.003) 7.870 15.964 ( 0.000 -0.271 0.156) 0.312 16.277 ( -0.000 0.254 -0.002) 0.254 16.531 ( 0.000 -0.576 -0.287) 0.643 17.069 ( 0.000 -1.658 -0.366) 1.698 17.549 ( -0.000 0.746 -0.138) 0.759 18.474 ( -0.000 1.062 -0.247) 1.090 18.766 ( -0.000 -2.793 4.126) 4.982 18.911 ( 0.000 5.886 -5.864) 8.309 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.48 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 12.126 3.608 -3.014) 13.005 2.181 ( 0.762 -8.824 -3.600) 9.561 2.621 ( 5.097 1.581 -0.253) 5.342 2.776 ( -1.875 -1.915 1.231) 2.950 2.851 ( -3.894 -3.427 1.493) 5.398 3.019 ( 4.080 2.586 0.464) 4.853 3.495 ( -7.503 1.057 -0.773) 7.617 3.629 ( -2.587 2.917 1.479) 4.171 4.125 ( -13.884 11.525 -2.777) 18.257 4.654 ( 5.445 0.564 -0.303) 5.483 4.752 ( -1.113 -1.911 -1.346) 2.589 4.794 ( 0.469 -0.443 0.089) 0.652 5.291 ( 9.316 2.422 -0.269) 9.629 5.446 ( -0.067 -2.086 -2.530) 3.280 5.497 ( -0.745 1.791 -1.025) 2.194 5.601 ( -2.399 -1.305 3.634) 4.545 5.646 ( 0.760 -1.116 -0.228) 1.369 5.728 ( -0.430 -2.278 1.449) 2.734 5.806 ( 2.283 -1.561 1.913) 3.363 5.857 ( -1.467 -1.371 1.083) 2.281 7.020 ( 2.723 -5.340 29.232) 29.841 7.541 ( -1.761 0.679 13.790) 13.919 7.607 ( 1.286 -1.075 10.452) 10.585 7.885 ( 0.265 7.637 -19.678) 21.110 8.109 ( -8.584 2.305 -11.510) 14.542 8.804 ( 7.075 0.417 -4.725) 8.518 9.044 ( 0.552 -7.334 -8.229) 11.037 9.730 ( -3.037 2.689 2.298) 4.662 16.017 ( 2.583 2.561 1.352) 3.881 16.185 ( -3.523 -3.682 -1.133) 5.220 16.561 ( 5.493 -3.741 0.364) 6.656 17.060 ( -3.981 4.233 2.423) 6.296 17.556 ( 0.816 -0.776 -1.298) 1.718 18.522 ( 1.213 1.881 -2.153) 3.106 18.691 ( 0.045 -3.999 2.777) 4.869 18.993 ( -1.432 3.633 -9.145) 9.944 ======================= Grid point 26 (14/96) ======================= q-point: ( 0.48 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -0.021 14.418 5.556) 15.452 2.093 ( -13.511 1.106 5.318) 14.562 2.613 ( 1.214 5.129 0.593) 5.304 2.766 ( -1.940 -1.034 2.076) 3.023 2.848 ( -4.668 -3.064 1.993) 5.929 3.010 ( 3.116 4.189 1.802) 5.523 3.438 ( -1.193 -8.959 5.031) 10.344 3.662 ( 3.994 -2.678 -1.802) 5.136 4.064 ( 7.651 -9.656 3.493) 12.806 4.660 ( 0.776 2.959 -0.857) 3.177 4.718 ( -2.555 -1.219 2.062) 3.502 4.791 ( -0.930 1.791 0.456) 2.068 5.241 ( -2.336 4.549 5.551) 7.548 5.341 ( -0.241 5.380 2.206) 5.820 5.527 ( -2.945 -1.074 4.650) 5.608 5.603 ( 3.048 -1.925 -5.807) 6.835 5.744 ( 1.672 1.205 -5.538) 5.909 5.792 ( -0.117 -1.311 -4.263) 4.461 5.824 ( -0.682 0.159 -0.844) 1.097 5.865 ( -0.796 -1.197 0.897) 1.694 7.310 ( 8.515 1.826 20.003) 21.817 7.503 ( -0.644 -5.380 18.826) 19.590 7.654 ( 1.128 0.984 6.248) 6.425 7.662 ( -2.969 1.071 -21.427) 21.658 8.066 ( -0.669 -3.842 -3.228) 5.062 8.786 ( -0.402 5.808 -3.389) 6.736 8.974 ( -8.521 1.087 -3.640) 9.329 9.878 ( 8.156 -4.565 -11.140) 14.542 16.029 ( 3.125 2.957 0.245) 4.309 16.177 ( -3.871 -4.016 -0.410) 5.593 16.577 ( -2.808 5.052 -1.327) 5.930 17.113 ( 6.618 -4.680 -2.951) 8.626 17.532 ( -1.991 1.258 1.137) 2.616 18.483 ( 0.088 1.179 1.850) 2.195 18.760 ( -5.914 2.494 -3.531) 7.326 18.830 ( 0.764 -1.584 6.701) 6.928 ======================= Grid point 28 (15/96) ======================= q-point: ( 0.30 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -0.000 11.478 8.856) 14.497 1.754 ( -0.000 19.308 10.656) 22.054 2.502 ( -0.000 -1.486 3.666) 3.956 2.563 ( -0.000 7.715 11.113) 13.529 2.643 ( -0.000 2.073 13.663) 13.819 2.750 ( -0.000 6.462 3.091) 7.163 3.311 ( -0.000 6.083 7.648) 9.772 3.755 ( 0.000 -4.039 -1.414) 4.279 3.770 ( -0.000 2.004 9.408) 9.619 4.652 ( -0.000 2.801 3.105) 4.182 4.671 ( -0.000 4.818 1.926) 5.189 4.750 ( 0.000 1.050 -1.785) 2.071 5.157 ( 0.000 -5.548 1.636) 5.784 5.215 ( 0.000 -1.847 -1.148) 2.175 5.388 ( -0.000 -0.114 1.737) 1.741 5.534 ( -0.000 -12.011 15.421) 19.546 5.766 ( -0.000 -1.717 1.990) 2.628 5.801 ( 0.000 -1.319 -0.720) 1.503 5.988 ( 0.000 2.861 -5.610) 6.297 6.024 ( 0.000 -1.898 -5.554) 5.870 6.676 ( -0.000 -6.354 4.104) 7.564 6.867 ( -0.000 -1.196 16.522) 16.565 6.949 ( -0.000 -1.093 13.942) 13.985 7.499 ( -0.000 10.698 20.031) 22.709 8.682 ( 0.000 -0.444 -19.510) 19.515 9.278 ( 0.000 -0.053 -13.400) 13.400 9.362 ( 0.000 3.104 -12.683) 13.057 10.330 ( 0.000 -12.714 -6.023) 14.068 16.006 ( 0.000 -4.464 -0.064) 4.464 16.233 ( -0.000 3.030 -0.317) 3.046 16.579 ( 0.000 0.401 -1.674) 1.722 17.301 ( 0.000 -10.422 -4.234) 11.249 17.479 ( -0.000 5.118 0.667) 5.161 18.423 ( -0.000 2.849 0.679) 2.929 18.595 ( -0.000 2.284 4.199) 4.780 18.966 ( -0.000 16.487 -7.863) 18.266 ======================= Grid point 29 (16/96) ======================= q-point: ( 0.30 -0.03 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 9.403 12.736 4.614) 16.490 2.110 ( 6.862 10.401 7.149) 14.366 2.507 ( 0.449 -0.238 6.614) 6.633 2.670 ( 2.806 1.096 5.939) 6.659 2.686 ( -4.233 2.959 6.571) 8.358 2.874 ( 0.409 4.722 2.224) 5.235 3.221 ( -16.096 7.133 9.949) 20.222 3.643 ( -2.150 -3.946 -1.429) 4.715 3.989 ( 3.619 7.766 1.391) 8.680 4.688 ( -2.044 3.455 1.684) 4.353 4.731 ( 1.988 -1.096 -2.349) 3.267 4.790 ( 3.592 1.336 0.801) 3.916 5.077 ( 1.948 -1.069 13.214) 13.400 5.221 ( 1.225 -5.008 7.244) 8.892 5.336 ( -0.858 -0.360 5.052) 5.137 5.444 ( 3.926 -1.282 5.014) 6.496 5.689 ( -3.496 -0.115 4.288) 5.534 5.814 ( 0.998 -0.572 -3.163) 3.366 5.964 ( -1.242 -2.769 -5.785) 6.533 5.997 ( 0.539 -2.545 -5.705) 6.270 6.527 ( -0.614 -7.547 2.727) 8.048 6.775 ( -4.753 0.845 13.837) 14.655 6.971 ( 2.966 -3.787 17.075) 17.740 7.667 ( -0.925 7.443 19.765) 21.140 8.674 ( -0.909 0.574 -16.335) 16.371 9.280 ( 0.190 -0.067 -15.198) 15.200 9.428 ( 2.327 0.994 -9.036) 9.384 10.091 ( -2.997 -7.252 -7.966) 11.182 15.928 ( -2.212 -1.137 2.074) 3.238 16.273 ( 1.119 0.993 -1.467) 2.095 16.653 ( 7.575 -2.174 -1.776) 8.078 17.091 ( -3.136 -6.942 -3.001) 8.188 17.568 ( 0.516 2.885 -0.338) 2.950 18.494 ( -0.569 4.848 0.280) 4.889 18.626 ( -1.715 2.158 1.230) 3.018 19.233 ( 1.066 8.701 -9.153) 12.674 ======================= Grid point 30 (17/96) ======================= q-point: ( 0.30 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 0.839 -0.839 3.759) 3.942 2.341 ( 3.351 -3.351 0.877) 4.819 2.517 ( -3.424 3.424 8.842) 10.081 2.528 ( -1.539 1.539 11.542) 11.746 2.729 ( 1.888 -1.888 0.385) 2.697 2.962 ( -1.569 1.569 2.703) 3.497 3.106 ( -13.097 13.097 10.142) 21.117 3.577 ( -0.569 0.569 -1.303) 1.532 4.055 ( -7.611 7.611 -5.572) 12.121 4.742 ( -2.165 2.165 0.552) 3.112 4.783 ( 2.753 -2.753 -0.945) 4.006 4.824 ( 4.708 -4.708 0.383) 6.669 5.077 ( 7.362 -7.362 23.856) 26.029 5.186 ( -3.155 3.155 3.528) 5.688 5.335 ( -0.550 0.550 5.300) 5.357 5.495 ( -2.817 2.817 6.470) 7.598 5.710 ( 2.336 -2.336 -4.479) 5.566 5.746 ( -2.207 2.207 1.781) 3.594 5.921 ( 2.007 -2.007 -3.754) 4.706 5.963 ( 2.783 -2.783 -6.084) 7.246 6.434 ( 3.662 -3.662 2.259) 5.650 6.738 ( -2.612 2.612 12.176) 12.724 6.951 ( 2.851 -2.851 19.364) 19.780 7.733 ( -3.663 3.663 19.448) 20.126 8.671 ( -1.250 1.250 -14.549) 14.656 9.281 ( 0.048 -0.048 -16.820) 16.821 9.465 ( 2.422 -2.422 -5.439) 6.427 9.986 ( 0.119 -0.119 -10.855) 10.856 15.893 ( -2.098 2.098 3.625) 4.685 16.305 ( 3.073 -3.073 -3.450) 5.549 16.713 ( 5.739 -5.739 -1.571) 8.267 16.980 ( 0.029 -0.029 -1.948) 1.948 17.600 ( -0.592 0.592 -0.662) 1.067 18.553 ( -3.577 3.577 2.268) 5.543 18.617 ( -1.860 1.860 -2.181) 3.417 19.326 ( -2.738 2.738 -9.216) 9.996 ======================= Grid point 34 (18/96) ======================= q-point: ( 0.30 -0.03 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -8.328 8.328 15.296) 19.305 1.483 ( -14.967 14.967 9.952) 23.390 2.457 ( -2.850 2.850 19.853) 20.258 2.567 ( -0.950 0.950 3.565) 3.810 2.586 ( 0.249 -0.249 6.467) 6.476 2.725 ( -4.703 4.703 8.416) 10.726 3.145 ( 3.753 -3.753 8.774) 10.254 3.796 ( 2.191 -2.191 -1.596) 3.486 3.821 ( -4.374 4.374 9.318) 11.185 4.566 ( -0.178 0.178 2.116) 2.131 4.656 ( -3.439 3.439 1.638) 5.132 4.748 ( -1.526 1.526 0.908) 2.341 5.137 ( 6.230 -6.230 -1.391) 8.920 5.334 ( -0.095 0.095 2.287) 2.291 5.392 ( -1.725 1.725 -2.263) 3.327 5.674 ( 4.481 -4.481 8.810) 10.853 5.780 ( 5.519 -5.519 6.741) 10.313 5.838 ( 0.264 -0.264 -2.353) 2.383 5.919 ( -2.618 2.618 -4.898) 6.139 6.052 ( 0.234 -0.234 -5.779) 5.788 6.750 ( 3.590 -3.590 12.982) 13.939 6.789 ( 3.754 -3.754 8.742) 10.228 7.063 ( -2.361 2.361 14.213) 14.600 7.334 ( -7.004 7.004 22.049) 24.172 8.687 ( 0.672 -0.672 -20.958) 20.980 9.281 ( -0.080 0.080 -14.552) 14.553 9.327 ( -2.365 2.365 -11.976) 12.434 10.474 ( 9.353 -9.353 -7.085) 15.005 16.065 ( 3.962 -3.962 0.695) 5.646 16.181 ( -1.424 1.424 -1.856) 2.739 16.602 ( -3.810 3.810 -2.642) 6.001 17.419 ( -3.330 3.330 1.538) 4.954 17.421 ( 7.769 -7.769 -4.524) 11.882 18.389 ( -0.632 0.632 2.002) 2.193 18.567 ( -0.612 0.612 5.492) 5.560 18.762 ( -13.207 13.207 -5.869) 19.579 ======================= Grid point 35 (19/96) ======================= q-point: ( 0.13 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -0.000 19.929 11.418) 22.968 0.786 ( -0.000 20.343 19.417) 28.122 1.183 ( -0.000 29.579 29.269) 41.612 2.223 ( -0.000 1.479 7.958) 8.094 2.231 ( -0.000 1.964 8.487) 8.712 2.602 ( -0.000 3.724 -0.123) 3.726 2.927 ( -0.000 4.230 4.261) 6.004 3.497 ( -0.000 1.118 2.390) 2.638 3.861 ( 0.000 -2.452 -0.619) 2.529 4.531 ( -0.000 3.133 0.808) 3.235 4.577 ( 0.000 1.054 -2.052) 2.307 4.725 ( -0.000 4.700 -1.775) 5.024 5.235 ( -0.000 -0.749 0.482) 0.891 5.350 ( 0.000 -22.730 8.124) 24.138 5.377 ( 0.000 -5.843 -1.163) 5.958 5.434 ( 0.000 -1.133 -1.695) 2.038 5.609 ( -0.000 0.220 4.491) 4.496 5.745 ( -0.000 -5.674 6.614) 8.714 6.084 ( 0.000 8.797 -5.579) 10.417 6.208 ( 0.000 -1.069 -2.138) 2.391 6.432 ( -0.000 9.768 13.178) 16.404 6.559 ( -0.000 -1.954 2.651) 3.294 6.742 ( 0.000 -1.807 -0.427) 1.857 6.932 ( 0.000 11.478 -11.220) 16.051 9.259 ( 0.000 -3.900 -7.100) 8.101 9.633 ( 0.000 0.062 -4.593) 4.593 9.663 ( 0.000 2.112 -4.261) 4.755 10.510 ( -0.000 -22.104 17.731) 28.336 16.125 ( 0.000 -5.983 -0.342) 5.993 16.224 ( 0.000 1.499 -1.335) 2.007 16.616 ( 0.000 1.441 -0.883) 1.690 17.334 ( -0.000 5.878 0.670) 5.916 17.687 ( 0.000 -7.886 -4.867) 9.267 18.344 ( -0.000 2.034 0.534) 2.103 18.407 ( -0.000 3.288 1.923) 3.810 19.011 ( 0.000 31.218 -23.614) 39.143 ======================= Grid point 36 (20/96) ======================= q-point: ( 0.13 -0.04 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 7.221 20.021 8.914) 23.075 1.183 ( 6.819 16.060 23.294) 29.104 2.003 ( 11.963 27.894 6.251) 30.988 2.160 ( -4.586 1.065 9.493) 10.596 2.423 ( 7.905 6.477 3.790) 10.899 2.734 ( 3.784 5.336 0.346) 6.550 2.815 ( -16.503 -1.062 4.405) 17.114 3.729 ( 14.491 7.696 2.198) 16.555 3.779 ( -1.330 -3.732 -0.491) 3.992 4.551 ( -1.384 2.361 0.340) 2.758 4.682 ( 4.492 4.082 0.584) 6.098 4.803 ( 2.472 -6.108 0.869) 6.646 4.883 ( -2.141 -15.220 5.789) 16.424 5.118 ( -7.066 -2.931 0.623) 7.675 5.269 ( -1.100 -1.415 0.292) 1.816 5.382 ( -13.854 1.159 6.112) 15.187 5.472 ( 4.460 -1.835 -0.867) 4.900 5.872 ( 8.761 -0.187 0.524) 8.778 6.191 ( 1.022 -0.781 -3.484) 3.714 6.222 ( -0.065 2.882 -5.266) 6.003 6.520 ( 1.282 -2.226 1.966) 3.234 6.672 ( 2.170 1.949 6.491) 7.116 6.682 ( -0.087 -1.038 0.863) 1.352 6.871 ( -9.662 -1.251 3.591) 10.383 9.153 ( -1.331 -4.555 -5.682) 7.403 9.597 ( -2.705 -0.886 -1.006) 3.019 9.726 ( 2.737 1.066 -5.570) 6.297 10.283 ( -1.531 -1.615 3.061) 3.785 15.930 ( -6.328 -5.174 0.740) 8.207 16.280 ( 3.498 2.233 -0.753) 4.218 16.751 ( 9.034 -0.034 -1.547) 9.166 17.450 ( -3.271 -8.997 -3.936) 10.350 17.485 ( 1.002 4.102 -0.533) 4.256 18.368 ( -3.159 4.173 0.824) 5.298 18.517 ( 1.611 5.205 0.534) 5.475 19.416 ( 3.235 8.713 -9.638) 13.389 ======================= Grid point 37 (21/96) ======================= q-point: ( 0.13 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 5.665 11.264 22.082) 25.428 1.702 ( 6.921 19.263 5.859) 21.291 1.981 ( -6.780 -1.944 10.143) 12.355 2.342 ( -16.841 -5.875 4.450) 18.383 2.614 ( 1.108 12.147 1.008) 12.239 2.695 ( 5.213 4.735 0.591) 7.067 2.879 ( 1.788 1.919 0.327) 2.643 3.681 ( -0.543 -2.901 -1.355) 3.247 4.115 ( 4.311 6.333 -2.110) 7.947 4.472 ( 5.538 -15.725 13.155) 21.236 4.643 ( 0.878 4.762 0.941) 4.933 4.830 ( 3.282 2.701 -0.495) 4.279 4.886 ( 5.167 -2.888 -0.074) 5.920 5.038 ( -2.812 4.610 0.646) 5.439 5.192 ( -5.301 1.424 2.527) 6.043 5.214 ( -6.912 0.832 3.399) 7.747 5.492 ( -0.531 -0.466 1.794) 1.928 5.956 ( 2.816 -3.166 -3.576) 5.544 6.185 ( 2.186 -2.664 -4.811) 5.917 6.223 ( 0.796 -2.736 -4.720) 5.513 6.433 ( -1.209 -5.234 8.007) 9.642 6.566 ( -2.199 -0.788 -0.378) 2.366 6.624 ( -1.739 -0.974 -2.857) 3.484 6.896 ( -1.146 5.354 15.059) 16.023 9.068 ( 0.229 -2.756 -4.948) 5.668 9.538 ( -2.047 0.180 0.871) 2.232 9.781 ( 2.048 -0.470 -6.756) 7.076 10.272 ( -0.760 1.099 -3.133) 3.406 15.763 ( -4.123 -0.744 1.595) 4.484 16.432 ( 6.256 1.608 -1.434) 6.617 16.842 ( 3.478 -4.173 -0.742) 5.483 17.225 ( 0.894 -7.259 -4.088) 8.379 17.582 ( 0.121 2.532 -0.045) 2.536 18.384 ( -4.777 5.323 1.166) 7.247 18.622 ( -0.220 3.481 -0.620) 3.542 19.553 ( 0.095 3.202 -4.828) 5.794 ======================= Grid point 41 (22/96) ======================= q-point: (-0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 0.000 0.000 -19.940) 19.940 0.388 ( 0.000 0.000 -19.940) 19.940 0.935 ( 0.000 0.000 -46.199) 46.199 2.210 ( 0.000 0.000 -8.997) 8.997 2.210 ( 0.000 0.000 -8.997) 8.997 2.565 ( -0.000 -0.000 0.333) 0.333 2.885 ( 0.000 0.000 -3.934) 3.934 3.489 ( 0.000 0.000 -2.652) 2.652 3.885 ( -0.000 -0.000 0.639) 0.639 4.501 ( 0.000 0.000 -0.799) 0.799 4.501 ( 0.000 0.000 -0.799) 0.799 4.685 ( 0.000 0.000 -0.414) 0.414 5.244 ( 0.000 0.000 -0.637) 0.637 5.444 ( -0.000 -0.000 1.938) 1.938 5.444 ( -0.000 -0.000 1.938) 1.938 5.607 ( 0.000 0.000 -4.693) 4.693 5.607 ( 0.000 0.000 -4.693) 4.693 5.964 ( -0.000 -0.000 4.844) 4.844 5.973 ( 0.000 0.000 -1.105) 1.105 6.218 ( -0.000 -0.000 2.185) 2.185 6.326 ( 0.000 0.000 -14.989) 14.989 6.578 ( 0.000 0.000 -2.521) 2.521 6.578 ( 0.000 0.000 -2.521) 2.521 6.760 ( 0.000 0.000 -0.019) 0.019 9.300 ( -0.000 -0.000 7.828) 7.828 9.633 ( -0.000 -0.000 4.579) 4.579 9.633 ( -0.000 -0.000 4.579) 4.579 11.008 ( -0.000 -0.000 3.999) 3.999 16.192 ( -0.000 -0.000 0.566) 0.566 16.192 ( -0.000 -0.000 0.566) 0.566 16.596 ( -0.000 -0.000 0.924) 0.924 17.272 ( 0.000 0.000 -0.956) 0.956 17.801 ( -0.000 -0.000 2.193) 2.193 18.326 ( 0.000 0.000 -0.672) 0.672 18.326 ( 0.000 0.000 -0.672) 0.672 18.376 ( 0.000 0.000 -2.293) 2.293 ======================= Grid point 42 (23/96) ======================= q-point: (-0.05 -0.05 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 14.400 14.400 -10.470) 22.898 0.939 ( 10.996 10.996 -25.981) 30.279 1.445 ( 25.501 25.501 -15.969) 39.441 2.179 ( -1.836 -1.836 -9.800) 10.138 2.309 ( 5.219 5.219 -5.919) 9.461 2.642 ( 3.836 3.836 -0.009) 5.425 2.873 ( -4.266 -4.266 -4.085) 7.286 3.575 ( 7.407 7.407 -2.851) 10.856 3.840 ( -2.230 -2.230 0.602) 3.210 4.551 ( -1.254 -1.254 1.320) 2.210 4.603 ( 4.294 4.294 -0.659) 6.109 4.762 ( 3.467 3.467 2.276) 5.406 5.185 ( -5.767 -5.767 0.375) 8.164 5.266 ( -11.676 -11.676 -7.381) 18.087 5.311 ( -3.209 -3.209 0.227) 4.543 5.415 ( -8.258 -8.258 -9.020) 14.756 5.479 ( 1.326 1.326 1.651) 2.499 5.837 ( 4.378 4.378 -1.546) 6.381 6.123 ( 4.140 4.140 6.100) 8.455 6.218 ( 0.085 0.085 2.413) 2.416 6.478 ( 4.516 4.516 -7.201) 9.626 6.613 ( 2.864 2.864 -9.225) 10.075 6.725 ( -1.674 -1.674 0.756) 2.485 6.913 ( -1.947 -1.947 7.573) 8.058 9.228 ( -3.022 -3.022 6.796) 8.028 9.620 ( -1.290 -1.290 2.240) 2.889 9.690 ( 2.321 2.321 5.650) 6.534 10.376 ( -8.421 -8.421 -12.751) 17.447 16.046 ( -6.270 -6.270 -0.284) 8.871 16.241 ( 1.653 1.653 0.989) 2.538 16.703 ( 5.107 5.107 2.129) 7.529 17.378 ( 4.341 4.341 -0.540) 6.163 17.622 ( -6.408 -6.408 5.262) 10.479 18.327 ( 0.083 0.083 -1.031) 1.038 18.438 ( 2.903 2.903 -1.386) 4.333 19.204 ( 13.497 13.497 18.055) 26.274 ======================= Grid point 43 (24/96) ======================= q-point: (-0.05 -0.05 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 9.899 9.899 -26.287) 29.782 1.339 ( 15.800 15.800 -5.895) 23.109 2.051 ( -4.148 -4.148 -11.106) 12.560 2.323 ( 16.470 16.470 -2.240) 23.400 2.517 ( -10.078 -10.078 -3.374) 14.646 2.581 ( 5.222 5.222 -2.653) 7.847 2.817 ( 4.304 4.304 -0.268) 6.093 3.737 ( -2.728 -2.728 0.926) 3.968 3.972 ( 9.590 9.590 -0.576) 13.574 4.558 ( 2.710 2.710 -0.697) 3.896 4.741 ( -4.831 -4.831 -6.170) 9.206 4.775 ( -2.297 -2.297 -4.121) 5.248 4.889 ( 3.453 3.453 1.544) 5.122 5.007 ( -3.445 -3.445 -1.382) 5.064 5.182 ( -4.032 -4.032 -5.403) 7.856 5.247 ( -1.989 -1.989 -1.109) 3.024 5.513 ( -0.240 -0.240 0.054) 0.343 5.978 ( 1.779 1.779 1.790) 3.088 6.207 ( 0.562 0.562 6.949) 6.994 6.225 ( 0.432 0.432 2.575) 2.647 6.544 ( 0.282 0.282 -0.335) 0.521 6.613 ( -8.411 -8.411 -2.311) 12.117 6.659 ( -3.163 -3.163 0.904) 4.563 6.795 ( 4.485 4.485 -15.384) 16.640 9.118 ( -2.339 -2.339 5.776) 6.656 9.552 ( -1.687 -1.687 -1.030) 2.598 9.770 ( 1.582 1.582 6.757) 7.118 10.263 ( -0.317 -0.317 0.592) 0.742 15.817 ( -4.750 -4.750 -1.384) 6.859 16.365 ( 4.680 4.680 1.194) 6.725 16.870 ( 2.250 2.250 1.554) 3.541 17.355 ( -6.135 -6.135 4.795) 9.914 17.527 ( 2.912 2.912 -0.168) 4.121 18.331 ( 0.078 0.078 -1.510) 1.514 18.559 ( 2.869 2.869 0.054) 4.057 19.486 ( 3.764 3.764 6.552) 8.441 ======================= Grid point 44 (25/96) ======================= q-point: (-0.05 -0.05 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 0.000 0.000 -26.420) 26.420 1.831 ( 0.000 0.000 -3.309) 3.309 1.901 ( -0.000 -0.000 -10.638) 10.638 2.096 ( -0.000 -0.000 -5.717) 5.717 2.655 ( 0.000 0.000 0.461) 0.461 2.749 ( 0.000 0.000 -0.040) 0.040 2.894 ( 0.000 0.000 0.025) 0.025 3.674 ( 0.000 0.000 1.824) 1.824 4.138 ( 0.000 0.000 3.823) 3.823 4.536 ( 0.000 0.000 -14.998) 14.998 4.660 ( 0.000 0.000 -0.789) 0.789 4.876 ( 0.000 0.000 0.561) 0.561 4.958 ( 0.000 0.000 -1.777) 1.777 5.010 ( 0.000 0.000 0.998) 0.998 5.097 ( 0.000 0.000 -3.470) 3.470 5.168 ( 0.000 0.000 -2.116) 2.116 5.466 ( 0.000 0.000 -2.752) 2.752 5.976 ( 0.000 0.000 5.957) 5.957 6.209 ( 0.000 0.000 7.009) 7.009 6.248 ( 0.000 0.000 3.336) 3.336 6.404 ( 0.000 0.000 -11.062) 11.062 6.546 ( 0.000 0.000 -0.259) 0.259 6.610 ( 0.000 0.000 3.764) 3.764 6.886 ( 0.000 0.000 -15.176) 15.176 9.070 ( 0.000 0.000 5.426) 5.426 9.517 ( 0.000 0.000 -1.724) 1.724 9.801 ( 0.000 0.000 7.153) 7.153 10.264 ( 0.000 0.000 3.443) 3.443 15.722 ( 0.000 0.000 -1.798) 1.798 16.504 ( -0.000 -0.000 1.830) 1.830 16.860 ( 0.000 0.000 0.539) 0.539 17.245 ( 0.000 0.000 4.666) 4.666 17.584 ( 0.000 0.000 -0.034) 0.034 18.332 ( 0.000 0.000 -1.749) 1.749 18.620 ( 0.000 0.000 0.695) 0.695 19.554 ( 0.000 0.000 4.464) 4.464 ======================= Grid point 48 (26/96) ======================= q-point: (-0.22 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 -5.624 -14.997) 16.017 1.354 ( 0.000 -19.771 -14.052) 24.256 2.433 ( 0.000 -4.716 -22.489) 22.978 2.541 ( 0.000 1.606 -2.793) 3.222 2.630 ( 0.000 -0.104 -9.896) 9.897 2.647 ( 0.000 -3.334 -5.309) 6.269 3.198 ( 0.000 -5.220 -8.169) 9.694 3.766 ( 0.000 0.567 -11.408) 11.423 3.817 ( -0.000 2.276 1.613) 2.790 4.592 ( 0.000 -3.098 -2.092) 3.738 4.595 ( 0.000 -2.989 -2.210) 3.717 4.732 ( 0.000 -0.480 -1.247) 1.337 5.262 ( -0.000 2.806 -0.139) 2.809 5.274 ( -0.000 6.311 2.542) 6.803 5.375 ( 0.000 -1.408 0.061) 1.410 5.724 ( 0.000 5.635 -6.524) 8.621 5.794 ( 0.000 1.039 -2.713) 2.906 5.874 ( -0.000 6.408 0.833) 6.462 5.898 ( -0.000 -5.373 3.771) 6.564 6.051 ( -0.000 0.890 5.650) 5.720 6.787 ( 0.000 5.848 -9.412) 11.081 6.886 ( 0.000 0.694 -15.511) 15.527 6.965 ( 0.000 0.352 -14.588) 14.592 7.275 ( 0.000 -12.029 -21.373) 24.526 8.694 ( -0.000 0.653 21.724) 21.734 9.279 ( -0.000 0.032 13.323) 13.323 9.304 ( -0.000 -2.467 13.271) 13.498 10.574 ( -0.000 11.396 8.772) 14.381 16.101 ( -0.000 4.798 0.809) 4.866 16.179 ( 0.000 -2.293 0.972) 2.490 16.554 ( -0.000 -1.891 2.163) 2.873 17.385 ( 0.000 -4.149 -1.911) 4.568 17.507 ( -0.000 10.641 4.521) 11.561 18.388 ( 0.000 -0.984 -1.743) 2.002 18.562 ( 0.000 -1.172 -5.929) 6.044 18.611 ( 0.000 -18.932 3.134) 19.189 ======================= Grid point 50 (27/96) ======================= q-point: (-0.22 -0.05 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 10.678 11.388 -10.538) 18.835 1.835 ( 18.213 8.663 -8.395) 21.845 2.532 ( -0.676 1.883 -6.319) 6.628 2.559 ( 5.761 0.939 -10.405) 11.930 2.639 ( 3.195 0.481 -8.650) 9.234 2.801 ( 3.206 4.101 -5.024) 7.235 3.123 ( 2.307 -15.064 -9.940) 18.195 3.731 ( -4.450 -1.972 1.580) 5.118 3.894 ( 3.361 7.382 -5.005) 9.531 4.607 ( 3.874 -1.591 -2.543) 4.900 4.716 ( 2.736 1.327 -0.144) 3.045 4.772 ( 0.561 3.349 0.605) 3.449 5.066 ( -0.673 -3.655 -2.236) 4.337 5.314 ( -1.906 3.795 -1.536) 4.516 5.389 ( -3.077 0.813 -2.621) 4.123 5.531 ( -8.430 -0.322 -13.291) 15.742 5.701 ( -1.695 -5.706 -6.235) 8.620 5.829 ( -0.833 1.811 3.089) 3.677 5.972 ( 1.842 -1.114 5.642) 6.038 6.035 ( -1.547 0.712 5.731) 5.978 6.659 ( -5.997 -1.319 -5.248) 8.077 6.760 ( 0.275 -6.465 -12.547) 14.117 7.041 ( -3.219 4.186 -15.620) 16.488 7.505 ( 9.362 1.179 -20.708) 22.757 8.674 ( -0.498 -0.729 19.010) 19.031 9.281 ( -0.067 0.193 15.097) 15.099 9.384 ( 3.137 2.269 10.748) 11.425 10.269 ( -10.863 -5.776 5.963) 13.672 15.980 ( -4.092 -2.798 -1.628) 5.217 16.229 ( 2.988 0.934 1.647) 3.538 16.659 ( 1.573 6.483 2.636) 7.173 17.252 ( -9.245 -4.812 4.429) 11.324 17.497 ( 4.318 1.723 -0.637) 4.692 18.420 ( 2.693 -0.059 -1.524) 3.095 18.589 ( 1.622 -0.543 -3.746) 4.118 19.026 ( 12.937 5.598 8.469) 16.444 ======================= Grid point 51 (28/96) ======================= q-point: (-0.22 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 8.588 11.387 -7.826) 16.268 2.286 ( 8.197 10.171 -6.590) 14.631 2.520 ( -4.553 0.607 -12.776) 13.577 2.577 ( -3.541 -6.678 -5.712) 9.474 2.740 ( 1.056 3.869 -2.378) 4.662 2.837 ( 9.621 -6.751 -7.436) 13.908 2.951 ( 3.786 -7.777 -6.549) 10.848 3.596 ( -2.958 -2.676 2.536) 4.726 3.958 ( 1.920 -5.060 6.260) 8.275 4.689 ( 3.309 1.263 -1.490) 3.842 4.794 ( 1.255 3.779 1.039) 4.115 4.882 ( -0.396 5.757 0.050) 5.771 5.104 ( 4.028 0.059 -5.774) 7.040 5.257 ( -9.579 3.337 -16.075) 19.009 5.328 ( 0.020 -0.251 -4.804) 4.810 5.456 ( 0.394 -3.692 -9.304) 10.017 5.657 ( 3.272 0.897 -4.017) 5.258 5.797 ( -2.968 -2.615 4.053) 5.663 5.952 ( -1.163 0.038 5.401) 5.525 6.017 ( -2.231 1.394 6.026) 6.575 6.520 ( -5.177 -0.057 -4.317) 6.742 6.690 ( 2.165 -3.730 -9.880) 10.780 7.011 ( -3.261 1.190 -18.705) 19.024 7.651 ( 4.778 -0.667 -20.113) 20.683 8.656 ( 0.257 -0.802 16.224) 16.246 9.282 ( -0.051 0.016 17.350) 17.350 9.482 ( 0.890 2.819 5.553) 6.291 10.025 ( -4.204 -3.290 9.300) 10.724 15.877 ( -0.647 -2.438 -4.028) 4.753 16.329 ( 1.021 3.843 3.645) 5.394 16.781 ( -1.511 4.556 2.342) 5.341 17.027 ( -4.586 -2.670 4.228) 6.785 17.580 ( 1.649 0.601 0.042) 1.755 18.479 ( 3.515 -0.902 -3.313) 4.914 18.591 ( 0.957 -1.557 0.243) 1.844 19.255 ( 4.674 1.031 9.247) 10.412 ======================= Grid point 54 (29/96) ======================= q-point: (-0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 0.000 0.722 -6.220) 6.262 2.084 ( 0.000 -12.083 -6.121) 13.545 2.559 ( -0.000 1.625 -0.413) 1.677 2.779 ( 0.000 -1.262 -2.595) 2.886 2.893 ( 0.000 -3.931 -3.089) 5.000 2.952 ( 0.000 0.997 -0.874) 1.326 3.533 ( 0.000 -3.013 -3.378) 4.527 3.690 ( -0.000 3.048 1.776) 3.527 4.149 ( 0.000 5.371 -8.391) 9.963 4.636 ( -0.000 3.456 3.185) 4.699 4.740 ( 0.000 -3.897 -1.289) 4.105 4.782 ( 0.000 -0.225 -2.524) 2.534 5.166 ( -0.000 2.882 0.560) 2.936 5.295 ( 0.000 -4.222 -6.688) 7.909 5.539 ( 0.000 -2.244 -5.509) 5.948 5.624 ( -0.000 4.070 6.410) 7.593 5.729 ( -0.000 2.063 5.059) 5.464 5.809 ( -0.000 0.938 3.113) 3.252 5.816 ( -0.000 -5.050 3.120) 5.936 5.880 ( 0.000 0.115 -1.068) 1.074 7.292 ( 0.000 9.501 -19.475) 21.669 7.566 ( 0.000 -0.082 -11.514) 11.514 7.635 ( 0.000 2.071 -13.901) 14.055 7.652 ( -0.000 -3.452 23.925) 24.173 8.111 ( 0.000 -2.776 -2.680) 3.858 8.718 ( -0.000 0.109 9.771) 9.772 8.968 ( 0.000 -9.090 0.812) 9.126 9.923 ( -0.000 8.742 11.757) 14.651 15.998 ( -0.000 3.113 0.379) 3.136 16.229 ( 0.000 -4.099 -0.131) 4.101 16.516 ( -0.000 -2.099 1.389) 2.517 17.162 ( -0.000 7.239 3.211) 7.919 17.519 ( 0.000 -2.223 -1.338) 2.595 18.469 ( 0.000 0.393 -1.707) 1.751 18.736 ( 0.000 -7.499 2.574) 7.929 18.846 ( 0.000 0.806 -6.968) 7.014 ======================= Grid point 55 (30/96) ======================= q-point: (-0.39 -0.06 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 5.693 -5.693 -6.935) 10.626 1.824 ( 5.395 -5.395 -10.834) 13.251 2.602 ( 2.634 -2.634 -0.570) 3.768 2.774 ( -2.436 2.436 -3.065) 4.611 2.805 ( -0.684 0.684 -1.919) 2.149 3.000 ( 3.617 -3.617 -2.068) 5.517 3.448 ( -1.801 1.801 -5.639) 6.188 3.721 ( -2.056 2.056 2.174) 3.630 4.220 ( -6.788 6.788 -9.509) 13.513 4.662 ( 1.347 -1.347 -2.002) 2.763 4.676 ( 0.105 -0.105 0.729) 0.744 4.793 ( -0.635 0.635 -1.161) 1.468 5.199 ( 0.672 -0.672 -5.752) 5.830 5.335 ( 2.620 -2.620 0.511) 3.740 5.478 ( 0.750 -0.750 -4.711) 4.829 5.665 ( -3.240 3.240 5.272) 6.985 5.726 ( 2.985 -2.985 4.289) 6.018 5.793 ( -0.290 0.290 7.098) 7.109 5.816 ( 0.767 -0.767 0.590) 1.235 5.853 ( -0.060 0.060 1.035) 1.039 7.439 ( -3.654 3.654 -8.122) 9.627 7.518 ( -2.796 2.796 -20.963) 21.333 7.619 ( 1.519 -1.519 21.995) 22.100 7.676 ( -0.715 0.715 -11.887) 11.930 8.058 ( 0.204 -0.204 -5.522) 5.529 8.768 ( 2.415 -2.415 3.176) 4.664 8.827 ( 4.861 -4.861 8.736) 11.117 10.016 ( -5.539 5.539 13.673) 15.758 16.100 ( -0.783 0.783 -1.100) 1.561 16.107 ( -0.062 0.062 1.874) 1.877 16.508 ( 3.938 -3.938 2.060) 5.939 17.244 ( -6.060 6.060 4.717) 9.782 17.494 ( 1.687 -1.687 -2.208) 3.251 18.486 ( -0.003 0.003 -3.015) 3.015 18.632 ( 5.810 -5.810 1.289) 8.317 18.857 ( -1.241 1.241 -9.097) 9.265 ======================= Grid point 57 (31/96) ======================= q-point: (-0.39 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 2.329 14.744 -1.076) 14.965 2.254 ( 2.200 2.648 -1.157) 3.632 2.598 ( 0.220 5.685 -0.407) 5.703 2.840 ( 3.278 -2.829 -2.282) 4.894 2.875 ( -4.346 0.777 -1.096) 4.548 2.960 ( 1.958 0.614 -1.116) 2.335 3.474 ( 1.691 -9.901 -2.392) 10.325 3.600 ( -1.056 -3.858 0.501) 4.031 3.994 ( 1.373 -13.147 0.443) 13.226 4.650 ( -0.173 6.195 0.705) 6.237 4.747 ( 0.962 -2.322 -0.505) 2.564 4.814 ( 0.246 2.539 -0.233) 2.562 5.260 ( 0.669 9.208 -0.858) 9.272 5.391 ( 4.153 0.326 -6.161) 7.437 5.536 ( -2.678 -0.735 7.022) 7.551 5.581 ( 1.498 0.254 -5.413) 5.623 5.703 ( -2.677 0.594 5.805) 6.420 5.765 ( -1.974 -1.650 -0.824) 2.701 5.834 ( -0.689 -1.179 1.147) 1.783 5.871 ( -0.127 -0.585 -1.890) 1.983 7.148 ( -7.884 2.775 -25.789) 27.109 7.524 ( 1.165 -3.452 -16.612) 17.007 7.629 ( -1.239 1.375 -9.322) 9.504 7.748 ( 5.975 0.749 23.328) 24.092 8.082 ( 0.940 -6.890 8.444) 10.939 8.794 ( 0.503 6.571 4.267) 7.851 9.095 ( 2.641 0.176 3.099) 4.076 9.743 ( -4.636 -3.493 5.888) 8.268 15.995 ( -0.317 2.909 -0.802) 3.034 16.223 ( 0.282 -4.036 0.632) 4.095 16.602 ( -0.405 5.724 0.516) 5.762 17.028 ( -1.499 -3.994 0.449) 4.289 17.559 ( 0.629 0.916 0.094) 1.115 18.491 ( 1.094 1.579 0.124) 1.925 18.760 ( -2.997 -0.673 -5.122) 5.972 18.905 ( 5.476 -0.511 6.831) 8.770 ======================= Grid point 58 (32/96) ======================= q-point: (-0.39 -0.06 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( -7.465 7.465 -2.094) 10.763 2.240 ( -7.443 7.443 5.331) 11.799 2.689 ( -0.107 0.107 -0.763) 0.778 2.792 ( -2.468 2.468 -1.780) 3.918 2.798 ( -1.728 1.728 -2.224) 3.305 3.059 ( 1.212 -1.212 -1.456) 2.249 3.340 ( 7.129 -7.129 0.052) 10.082 3.567 ( 3.760 -3.760 -0.904) 5.393 3.825 ( 14.556 -14.556 3.440) 20.870 4.737 ( 0.284 -0.284 0.892) 0.978 4.746 ( -2.839 2.839 0.717) 4.079 4.838 ( -3.554 3.554 -0.261) 5.033 5.388 ( 0.631 -0.631 -6.006) 6.072 5.480 ( -2.524 2.524 8.194) 8.938 5.502 ( -0.973 0.973 -0.843) 1.613 5.549 ( 0.173 -0.173 -1.015) 1.044 5.654 ( 0.133 -0.133 -4.433) 4.437 5.740 ( -1.576 1.576 1.971) 2.976 5.817 ( 1.622 -1.622 1.538) 2.761 5.849 ( -1.229 1.229 -2.630) 3.152 7.099 ( -5.511 5.511 -28.586) 29.630 7.502 ( 2.478 -2.478 -18.190) 18.525 7.630 ( -1.045 1.045 -9.396) 9.512 7.881 ( 2.373 -2.373 19.291) 19.581 7.950 ( 5.441 -5.441 17.509) 19.125 8.899 ( -1.863 1.863 -3.742) 4.576 9.090 ( -4.005 4.005 12.760) 13.961 9.664 ( 3.015 -3.015 0.429) 4.285 16.052 ( -0.136 0.136 -4.288) 4.292 16.153 ( -0.826 0.826 4.177) 4.337 16.660 ( -4.183 4.183 0.402) 5.930 16.975 ( 4.067 -4.067 -1.245) 5.885 17.573 ( -0.806 0.806 0.692) 1.333 18.536 ( 0.062 -0.062 1.803) 1.805 18.704 ( -1.412 1.412 -5.537) 5.886 18.955 ( 2.486 -2.486 9.174) 9.824 ======================= Grid point 62 (33/96) ======================= q-point: ( 0.43 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -0.000 8.824 1.745) 8.995 2.169 ( -0.000 6.872 4.705) 8.328 2.531 ( -0.000 0.708 0.779) 1.053 2.768 ( -0.000 4.475 5.075) 6.766 2.850 ( -0.000 -3.351 4.239) 5.404 2.917 ( -0.000 3.631 2.521) 4.420 3.522 ( -0.000 3.342 4.143) 5.323 3.655 ( 0.000 -3.036 -0.859) 3.156 4.034 ( -0.000 8.748 6.089) 10.658 4.645 ( 0.000 -2.755 -3.913) 4.786 4.768 ( -0.000 2.657 1.904) 3.269 4.775 ( -0.000 1.815 0.985) 2.065 5.163 ( 0.000 0.250 -1.842) 1.859 5.261 ( -0.000 4.750 6.835) 8.323 5.460 ( -0.000 0.488 5.212) 5.235 5.657 ( -0.000 -5.510 11.265) 12.540 5.716 ( 0.000 -3.012 -3.679) 4.755 5.745 ( 0.000 -1.292 -0.320) 1.331 5.863 ( 0.000 -2.916 -5.831) 6.520 5.906 ( 0.000 -1.293 -2.642) 2.942 6.693 ( -0.000 -9.406 15.549) 18.173 7.227 ( -0.000 -0.365 20.441) 20.444 7.260 ( -0.000 -1.063 19.472) 19.501 7.981 ( -0.000 5.777 7.793) 9.701 8.318 ( 0.000 4.457 -18.811) 19.332 8.987 ( 0.000 -0.150 -15.700) 15.701 9.191 ( 0.000 2.779 -9.273) 9.680 9.949 ( 0.000 -9.511 -9.847) 13.690 15.958 ( 0.000 -0.803 0.422) 0.907 16.277 ( -0.000 0.717 0.010) 0.717 16.542 ( 0.000 -1.628 -0.794) 1.811 17.085 ( 0.000 -4.810 -1.325) 4.989 17.554 ( -0.000 2.158 -0.367) 2.189 18.483 ( -0.000 3.120 -0.670) 3.191 18.691 ( -0.000 -0.306 3.197) 3.212 19.053 ( 0.000 9.136 -8.163) 12.251 ======================= Grid point 63 (34/96) ======================= q-point: ( 0.43 -0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 8.231 6.817 -1.116) 10.746 2.232 ( 2.300 -3.277 -1.608) 4.315 2.620 ( 4.488 3.121 0.657) 5.505 2.718 ( -3.310 -2.990 4.430) 6.286 2.796 ( -4.232 -1.587 4.059) 6.075 2.996 ( 3.195 2.366 1.915) 4.413 3.469 ( -9.199 4.175 3.374) 10.651 3.606 ( -2.051 1.106 0.847) 2.480 4.169 ( -10.750 12.253 -1.664) 16.385 4.668 ( 5.521 -0.101 -0.937) 5.601 4.770 ( 0.030 -2.071 -0.459) 2.121 4.789 ( -0.823 1.132 0.415) 1.459 5.276 ( 4.293 2.885 1.684) 5.439 5.348 ( 1.646 1.577 9.474) 9.745 5.461 ( -1.174 -0.299 7.495) 7.593 5.585 ( 2.537 -1.405 7.522) 8.062 5.676 ( -0.026 -1.506 -9.435) 9.555 5.712 ( -2.376 -1.775 2.771) 4.059 5.803 ( 1.787 -3.386 -4.459) 5.877 5.858 ( 0.274 -2.611 -1.340) 2.947 6.544 ( 2.648 -7.654 16.920) 18.758 7.158 ( -3.998 1.691 21.437) 21.872 7.288 ( 2.635 -2.130 19.796) 20.084 8.060 ( -1.568 3.803 5.694) 7.024 8.393 ( -2.598 5.072 -17.247) 18.164 8.982 ( -0.351 0.270 -13.668) 13.675 9.230 ( 4.226 -3.416 -10.101) 11.470 9.803 ( -1.746 -2.630 -8.497) 9.064 15.982 ( 0.092 2.295 2.079) 3.098 16.216 ( -1.090 -3.294 -1.861) 3.937 16.562 ( 6.489 -4.776 -0.494) 8.072 17.022 ( -3.027 1.400 1.471) 3.645 17.582 ( 0.326 0.332 -1.329) 1.408 18.564 ( 0.960 3.738 -1.993) 4.343 18.657 ( -2.186 -1.036 0.713) 2.522 19.177 ( -1.310 4.709 -9.681) 10.845 ======================= Grid point 66 (35/96) ======================= q-point: ( 0.43 -0.07 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -4.813 13.935 8.524) 17.029 1.977 ( -16.824 4.218 6.542) 18.538 2.594 ( 1.513 4.663 1.610) 5.160 2.700 ( -2.064 -0.286 4.795) 5.228 2.777 ( -5.998 -2.546 5.136) 8.297 2.932 ( 2.176 4.247 6.347) 7.941 3.305 ( -2.579 -12.249 8.368) 15.057 3.697 ( 4.420 -2.439 -1.820) 5.366 3.987 ( 1.782 -0.717 4.403) 4.804 4.658 ( -3.012 -1.677 2.238) 4.111 4.699 ( -0.289 0.668 -1.155) 1.365 4.777 ( -0.951 3.440 0.780) 3.653 5.132 ( -3.109 -0.582 4.668) 5.639 5.328 ( 2.072 7.043 0.124) 7.343 5.440 ( -1.806 -0.534 3.729) 4.177 5.712 ( 2.879 -1.984 -3.332) 4.829 5.768 ( 2.143 -0.728 5.416) 5.870 5.800 ( 3.152 -0.110 1.639) 3.554 5.871 ( -1.447 -1.442 -4.615) 5.046 5.917 ( 0.991 0.459 -6.149) 6.246 6.886 ( 9.890 0.799 18.374) 20.881 7.092 ( -1.198 -8.924 20.661) 22.538 7.377 ( 1.923 3.843 17.500) 18.020 7.861 ( -6.534 1.242 12.815) 14.438 8.253 ( -2.223 0.298 -22.714) 22.824 8.976 ( 0.096 -0.968 -14.831) 14.863 9.154 ( -4.934 4.138 -12.120) 13.724 10.102 ( 10.394 -5.473 -10.779) 15.943 16.011 ( 3.532 0.163 1.404) 3.804 16.198 ( -3.472 -1.553 -1.485) 4.084 16.611 ( -2.112 5.390 -2.144) 6.174 17.175 ( 8.329 -4.967 -3.491) 10.307 17.512 ( -3.208 1.574 0.899) 3.685 18.450 ( -1.507 0.906 1.554) 2.346 18.684 ( 0.577 -1.051 5.924) 6.045 18.880 ( -10.690 4.081 -6.465) 13.142 ======================= Grid point 68 (36/96) ======================= q-point: ( 0.26 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -0.000 18.381 8.124) 20.097 1.508 ( -0.000 18.323 15.771) 24.175 2.199 ( -0.000 21.938 21.481) 30.703 2.399 ( -0.000 0.671 6.602) 6.636 2.447 ( -0.000 1.797 8.817) 8.998 2.708 ( -0.000 6.156 1.247) 6.281 3.158 ( -0.000 6.678 7.584) 10.105 3.614 ( -0.000 2.816 6.360) 6.955 3.779 ( 0.000 -4.304 -1.026) 4.424 4.604 ( -0.000 2.394 1.764) 2.974 4.637 ( -0.000 5.120 1.505) 5.337 4.773 ( -0.000 3.123 -0.681) 3.196 5.079 ( 0.000 -20.863 8.323) 22.462 5.226 ( 0.000 -0.815 -0.046) 0.817 5.300 ( -0.000 -5.727 5.475) 7.923 5.378 ( 0.000 -1.809 -0.507) 1.878 5.701 ( -0.000 -0.672 4.405) 4.456 5.772 ( -0.000 -1.485 3.315) 3.632 6.104 ( 0.000 4.194 -6.216) 7.498 6.118 ( 0.000 -2.045 -3.949) 4.447 6.617 ( -0.000 -2.587 8.965) 9.331 6.663 ( 0.000 -4.375 -1.292) 4.562 6.762 ( -0.000 1.210 5.810) 5.935 7.134 ( -0.000 8.952 15.720) 18.090 8.994 ( 0.000 -3.115 -12.412) 12.797 9.500 ( 0.000 0.041 -9.224) 9.224 9.575 ( 0.000 1.943 -8.750) 8.964 10.378 ( 0.000 -11.343 1.191) 11.405 16.006 ( 0.000 -5.178 0.024) 5.178 16.241 ( -0.000 2.227 -0.465) 2.275 16.609 ( 0.000 -0.018 -1.369) 1.369 17.394 ( 0.000 -10.907 -5.246) 12.103 17.470 ( -0.000 6.235 0.369) 6.246 18.414 ( -0.000 4.087 0.326) 4.100 18.531 ( -0.000 4.474 2.424) 5.088 19.148 ( 0.000 17.348 -10.971) 20.526 ======================= Grid point 69 (37/96) ======================= q-point: ( 0.26 -0.08 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 5.689 17.945 4.915) 19.456 1.890 ( 7.421 14.234 16.503) 23.022 2.320 ( -5.735 -1.256 10.772) 12.268 2.537 ( 0.226 7.100 6.133) 9.384 2.605 ( 4.155 5.244 3.173) 7.405 2.840 ( 0.855 4.177 1.219) 4.434 3.023 ( -19.231 8.550 9.560) 23.116 3.670 ( -1.081 -4.541 -1.250) 4.832 3.952 ( 11.390 10.674 2.259) 15.772 4.630 ( 1.070 -7.494 7.857) 10.910 4.712 ( 2.545 -6.404 9.899) 12.062 4.771 ( 3.373 2.446 1.207) 4.338 4.809 ( 0.049 -0.118 -0.012) 0.128 5.141 ( -4.506 1.781 2.065) 5.267 5.274 ( -0.916 -0.514 2.206) 2.443 5.409 ( 3.160 -0.963 0.286) 3.316 5.571 ( -6.200 2.524 7.071) 9.737 5.847 ( 4.323 -1.766 -0.576) 4.706 6.073 ( -0.173 -3.294 -4.881) 5.891 6.113 ( -0.847 -2.457 -6.298) 6.813 6.541 ( -0.912 -5.892 -2.690) 6.541 6.571 ( 0.732 -1.600 8.309) 8.493 6.723 ( -1.684 -4.352 6.966) 8.385 7.273 ( -1.458 7.482 19.724) 21.146 8.930 ( -0.659 -2.298 -9.910) 10.195 9.517 ( 1.427 -0.102 -7.521) 7.655 9.586 ( -0.206 -0.465 -8.214) 8.230 10.217 ( -1.833 -3.034 -4.964) 6.100 15.890 ( -4.307 -1.365 1.707) 4.830 16.299 ( 3.327 1.151 -1.132) 3.698 16.686 ( 8.476 -3.238 -1.510) 9.199 17.162 ( -2.309 -9.240 -4.067) 10.356 17.575 ( 0.265 3.685 -0.322) 3.708 18.486 ( -2.967 6.248 0.376) 6.927 18.618 ( -0.652 4.468 -0.178) 4.519 19.408 ( 0.831 8.009 -8.558) 11.751 ======================= Grid point 70 (38/96) ======================= q-point: ( 0.26 -0.08 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -2.326 2.326 2.671) 4.237 2.168 ( -4.202 4.202 19.597) 20.478 2.313 ( -5.493 5.493 11.592) 13.954 2.353 ( -0.042 0.042 3.747) 3.748 2.728 ( 1.065 -1.065 -0.278) 1.531 2.919 ( -0.645 0.645 1.724) 1.951 2.921 ( -14.000 14.000 7.548) 21.189 3.606 ( 1.021 -1.021 -1.538) 2.110 4.137 ( -2.816 2.816 -2.255) 4.577 4.595 ( 9.749 -9.749 21.111) 25.215 4.728 ( -2.378 2.378 0.845) 3.468 4.816 ( 4.676 -4.676 0.380) 6.624 4.819 ( 1.060 -1.060 -0.840) 1.718 5.136 ( -3.414 3.414 1.731) 5.129 5.244 ( -0.709 0.709 3.928) 4.054 5.395 ( -5.172 5.172 4.348) 8.509 5.639 ( -3.746 3.746 7.117) 8.872 5.801 ( 2.808 -2.808 -4.588) 6.068 6.006 ( 3.687 -3.687 -5.015) 7.234 6.071 ( 3.219 -3.219 -4.615) 6.483 6.473 ( 2.464 -2.464 -4.398) 5.611 6.602 ( -0.240 0.240 2.595) 2.617 6.612 ( 2.382 -2.382 14.868) 15.245 7.337 ( -3.981 3.981 20.039) 20.815 8.899 ( 0.539 -0.539 -8.844) 8.876 9.535 ( 0.458 -0.458 -2.008) 2.110 9.572 ( 1.157 -1.157 -12.456) 12.563 10.175 ( -0.649 0.649 -8.213) 8.264 15.831 ( -2.882 2.882 2.709) 4.894 16.365 ( 3.766 -3.766 -2.661) 5.953 16.736 ( 6.013 -6.013 -0.711) 8.533 17.036 ( 2.766 -2.766 -3.461) 5.224 17.612 ( -1.147 1.147 -0.518) 1.703 18.522 ( -5.684 5.684 0.986) 8.098 18.657 ( -2.483 2.483 -1.794) 3.943 19.490 ( -2.638 2.638 -7.478) 8.357 ======================= Grid point 74 (39/96) ======================= q-point: ( 0.26 -0.08 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -10.794 10.794 14.976) 21.385 1.277 ( -17.737 17.737 11.688) 27.673 1.950 ( -9.640 9.640 30.219) 33.152 2.403 ( 0.982 -0.982 11.754) 11.836 2.447 ( -2.377 2.377 7.540) 8.255 2.648 ( -4.349 4.349 0.936) 6.221 2.986 ( 4.264 -4.264 7.269) 9.445 3.665 ( -6.880 6.880 6.437) 11.667 3.822 ( 2.210 -2.210 -1.150) 3.330 4.540 ( 0.136 -0.136 0.429) 0.470 4.624 ( -4.080 4.080 1.488) 5.959 4.739 ( -2.505 2.505 -0.199) 3.548 5.168 ( 6.544 -6.544 -1.440) 9.366 5.306 ( 1.216 -1.216 0.560) 1.808 5.439 ( -1.398 1.398 -2.369) 3.086 5.465 ( 9.182 -9.182 11.531) 17.366 5.607 ( 7.967 -7.967 10.078) 15.117 5.858 ( -1.743 1.743 0.252) 2.478 6.016 ( -3.304 3.304 -5.097) 6.914 6.151 ( 0.100 -0.100 -4.337) 4.339 6.577 ( 0.786 -0.786 5.564) 5.674 6.716 ( 2.359 -2.359 0.266) 3.346 6.873 ( -1.702 1.702 4.335) 4.959 6.919 ( -6.968 6.968 19.722) 22.046 9.027 ( 2.052 -2.052 -13.883) 14.183 9.521 ( -0.851 0.851 -7.722) 7.815 9.530 ( -1.325 1.325 -10.690) 10.853 10.530 ( 11.606 -11.606 2.115) 16.549 16.054 ( 5.341 -5.341 0.518) 7.571 16.215 ( -1.725 1.725 -1.562) 2.897 16.654 ( -4.541 4.541 -2.684) 6.960 17.394 ( -3.951 3.951 1.060) 5.687 17.515 ( 7.145 -7.145 -5.222) 11.374 18.354 ( -0.421 0.421 1.639) 1.744 18.482 ( -1.864 1.864 3.280) 4.208 18.918 ( -16.291 16.291 -10.783) 25.438 ======================= Grid point 75 (40/96) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -0.000 20.036 -0.000) 20.036 0.496 ( -0.000 26.206 -0.000) 26.206 0.932 ( -0.000 47.637 -0.000) 47.637 2.139 ( -0.000 2.475 -0.000) 2.475 2.140 ( -0.000 2.541 -0.000) 2.541 2.604 ( -0.000 3.536 -0.000) 3.536 2.885 ( -0.000 3.962 -0.000) 3.962 3.478 ( -0.000 1.181 -0.000) 1.181 3.867 ( 0.000 -2.473 0.000) 2.473 4.523 ( -0.000 3.125 -0.000) 3.125 4.611 ( 0.000 -3.433 0.000) 3.433 4.775 ( -0.000 4.014 -0.000) 4.014 5.231 ( 0.000 -0.619 0.000) 0.619 5.236 ( 0.000 -21.949 0.000) 21.949 5.394 ( 0.000 -6.281 0.000) 6.281 5.454 ( 0.000 -1.465 0.000) 1.465 5.560 ( -0.000 0.527 -0.000) 0.527 5.651 ( -0.000 1.040 -0.000) 1.040 6.199 ( -0.000 5.973 -0.000) 5.973 6.228 ( 0.000 -1.131 0.000) 1.131 6.239 ( -0.000 14.429 -0.000) 14.429 6.536 ( 0.000 -2.068 0.000) 2.068 6.748 ( 0.000 -1.465 0.000) 1.465 7.168 ( 0.000 -5.654 0.000) 5.654 9.327 ( 0.000 -4.756 0.000) 4.756 9.678 ( -0.000 0.076 -0.000) 0.076 9.688 ( -0.000 0.868 -0.000) 0.868 10.177 ( -0.000 2.598 -0.000) 2.598 16.129 ( 0.000 -6.177 0.000) 6.177 16.241 ( -0.000 0.425 -0.000) 0.425 16.625 ( -0.000 1.399 -0.000) 1.399 17.327 ( -0.000 6.133 -0.000) 6.133 17.747 ( 0.000 -7.753 0.000) 7.753 18.339 ( -0.000 2.177 -0.000) 2.177 18.388 ( -0.000 3.681 -0.000) 3.681 19.427 ( -0.000 3.735 -0.000) 3.735 ======================= Grid point 76 (41/96) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 6.900 17.973 -0.000) 19.252 1.057 ( 6.613 24.907 -0.000) 25.770 1.956 ( 15.656 32.244 -0.000) 35.844 2.052 ( -7.212 -0.020 0.000) 7.212 2.382 ( 9.301 7.509 -0.000) 11.954 2.731 ( 3.661 5.030 -0.000) 6.221 2.772 ( -16.253 -1.283 0.000) 16.304 3.708 ( 15.029 8.338 -0.000) 17.187 3.785 ( -1.487 -4.009 0.000) 4.276 4.549 ( -1.424 1.702 -0.000) 2.219 4.678 ( 4.872 4.194 -0.000) 6.429 4.765 ( -1.455 -24.645 0.000) 24.687 4.853 ( 1.655 1.863 -0.000) 2.492 5.115 ( -7.495 -3.007 0.000) 8.076 5.270 ( -1.171 -1.605 0.000) 1.987 5.314 ( -14.687 2.494 0.000) 14.897 5.482 ( 4.214 -2.377 0.000) 4.839 5.865 ( 10.156 -0.006 -0.000) 10.156 6.221 ( 2.138 -2.115 0.000) 3.007 6.303 ( -0.189 3.068 -0.000) 3.074 6.504 ( 2.323 -4.605 0.000) 5.158 6.537 ( 2.283 11.570 -0.000) 11.793 6.699 ( -0.976 -2.465 0.000) 2.651 6.868 ( -13.140 -8.611 0.000) 15.710 9.207 ( -0.988 -5.418 0.000) 5.508 9.597 ( -4.324 -0.494 0.000) 4.352 9.780 ( 3.978 0.869 -0.000) 4.072 10.247 ( 0.635 3.212 -0.000) 3.274 15.923 ( -6.785 -5.343 0.000) 8.636 16.287 ( 3.770 2.098 -0.000) 4.314 16.767 ( 9.405 -0.493 -0.000) 9.418 17.473 ( 0.771 2.792 -0.000) 2.897 17.511 ( -2.956 -8.277 0.000) 8.789 18.360 ( -3.661 4.482 -0.000) 5.787 18.512 ( 1.882 5.683 -0.000) 5.986 19.524 ( 0.932 4.452 -0.000) 4.548 ======================= Grid point 77 (42/96) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 3.133 13.225 -0.000) 13.591 1.657 ( 7.990 21.345 -0.000) 22.791 1.874 ( -8.126 -1.421 0.000) 8.249 2.299 ( -17.993 -6.096 0.000) 18.997 2.606 ( 2.701 12.189 -0.000) 12.484 2.689 ( 6.155 5.419 -0.000) 8.201 2.877 ( 2.108 1.731 -0.000) 2.727 3.694 ( -0.158 -2.814 0.000) 2.818 4.139 ( 6.611 8.706 -0.000) 10.932 4.335 ( 3.395 -18.279 0.000) 18.592 4.634 ( 0.900 4.973 -0.000) 5.054 4.835 ( 3.569 3.095 -0.000) 4.724 4.887 ( 4.161 -3.541 0.000) 5.463 5.033 ( -2.245 4.706 -0.000) 5.214 5.159 ( -9.137 5.156 -0.000) 10.491 5.188 ( -3.140 -2.598 0.000) 4.075 5.475 ( -1.268 -1.654 0.000) 2.085 5.997 ( 5.963 -2.433 0.000) 6.440 6.223 ( 2.945 -2.761 0.000) 4.037 6.295 ( -0.749 -5.349 0.000) 5.401 6.353 ( -3.116 -5.116 0.000) 5.990 6.571 ( -3.109 -0.453 0.000) 3.142 6.659 ( -1.157 -0.703 0.000) 1.354 6.724 ( -1.044 6.190 -0.000) 6.277 9.115 ( 0.762 -3.455 0.000) 3.538 9.527 ( -2.913 0.841 0.000) 3.032 9.847 ( 2.486 -0.623 -0.000) 2.563 10.302 ( -0.477 2.055 -0.000) 2.109 15.747 ( -4.334 -0.761 0.000) 4.400 16.446 ( 6.605 1.718 -0.000) 6.825 16.849 ( 3.321 -4.616 0.000) 5.686 17.267 ( 1.432 -7.908 0.000) 8.036 17.582 ( 0.036 2.651 -0.000) 2.651 18.373 ( -5.300 5.747 -0.000) 7.818 18.628 ( -0.150 3.733 -0.000) 3.736 19.602 ( -0.320 2.590 -0.000) 2.609 ======================= Grid point 81 (43/96) ======================= q-point: (-0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 0.000 0.000 -19.378) 19.378 0.773 ( 0.000 0.000 -19.378) 19.378 1.764 ( 0.000 0.000 -38.091) 38.091 2.422 ( 0.000 0.000 -11.609) 11.609 2.422 ( 0.000 0.000 -11.609) 11.609 2.556 ( -0.000 -0.000 0.550) 0.550 2.992 ( 0.000 0.000 -6.843) 6.843 3.582 ( 0.000 0.000 -7.180) 7.180 3.867 ( -0.000 -0.000 1.211) 1.211 4.524 ( 0.000 0.000 -1.605) 1.605 4.524 ( 0.000 0.000 -1.605) 1.605 4.699 ( 0.000 0.000 -1.094) 1.094 5.264 ( 0.000 0.000 -1.431) 1.431 5.400 ( -0.000 -0.000 2.483) 2.483 5.400 ( -0.000 -0.000 2.483) 2.483 5.714 ( 0.000 0.000 -5.704) 5.704 5.714 ( 0.000 0.000 -5.704) 5.704 5.877 ( -0.000 -0.000 4.377) 4.377 5.992 ( 0.000 0.000 -0.308) 0.308 6.155 ( -0.000 -0.000 4.139) 4.139 6.671 ( 0.000 0.000 -7.616) 7.616 6.671 ( 0.000 0.000 -7.616) 7.616 6.682 ( 0.000 0.000 -21.059) 21.059 6.788 ( 0.000 0.000 -3.791) 3.791 9.073 ( -0.000 -0.000 15.452) 15.452 9.499 ( -0.000 -0.000 9.132) 9.132 9.499 ( -0.000 -0.000 9.132) 9.132 10.891 ( -0.000 -0.000 8.004) 8.004 16.177 ( -0.000 -0.000 0.996) 0.996 16.177 ( -0.000 -0.000 0.996) 0.996 16.570 ( -0.000 -0.000 1.738) 1.738 17.299 ( 0.000 0.000 -1.822) 1.822 17.739 ( -0.000 -0.000 4.164) 4.164 18.346 ( 0.000 0.000 -1.370) 1.370 18.346 ( 0.000 0.000 -1.370) 1.370 18.443 ( 0.000 0.000 -4.539) 4.539 ======================= Grid point 83 (44/96) ======================= q-point: (-0.09 -0.09 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 14.028 14.028 -10.059) 22.244 1.822 ( 10.875 10.875 -20.034) 25.257 2.331 ( -2.616 -2.616 -16.337) 16.751 2.402 ( 10.837 10.837 -6.499) 16.647 2.597 ( 0.130 0.130 -3.961) 3.966 2.665 ( -6.344 -6.344 -6.662) 11.174 2.830 ( 3.946 3.946 -1.205) 5.709 3.711 ( -3.357 -3.357 1.700) 5.043 3.979 ( 5.673 5.673 0.129) 8.024 4.581 ( 3.138 3.138 -1.698) 4.752 4.760 ( 3.011 3.011 0.254) 4.265 4.862 ( 3.723 3.723 1.070) 5.373 4.956 ( -2.663 -2.663 -6.250) 7.298 5.123 ( -6.543 -6.543 -13.738) 16.563 5.284 ( -1.428 -1.428 -2.944) 3.570 5.313 ( -5.120 -5.120 -7.103) 10.143 5.527 ( 1.288 1.288 -2.168) 2.832 5.922 ( -0.358 -0.358 3.769) 3.803 6.077 ( 0.247 0.247 6.273) 6.283 6.149 ( 0.116 0.116 5.023) 5.026 6.568 ( -0.106 -0.106 -2.522) 2.526 6.591 ( -3.361 -3.361 1.786) 5.078 6.779 ( -4.490 -4.490 -11.425) 13.071 7.150 ( 4.533 4.533 -20.313) 21.301 8.948 ( -1.757 -1.757 11.721) 11.981 9.543 ( 0.199 0.199 2.658) 2.673 9.578 ( 0.971 0.971 12.834) 12.908 10.233 ( -4.181 -4.181 2.896) 6.584 15.856 ( -4.143 -4.143 -2.592) 6.407 16.331 ( 4.219 4.219 2.257) 6.380 16.827 ( 3.015 3.015 2.869) 5.139 17.244 ( -6.203 -6.203 6.012) 10.635 17.531 ( 2.726 2.726 -0.319) 3.868 18.373 ( 0.476 0.476 -2.755) 2.836 18.561 ( 1.883 1.883 -0.347) 2.685 19.327 ( 5.941 5.941 9.098) 12.384 ======================= Grid point 84 (45/96) ======================= q-point: (-0.09 -0.09 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 0.000 0.000 -6.205) 6.205 2.153 ( 0.000 0.000 -13.938) 13.938 2.154 ( -0.000 -0.000 -27.469) 27.469 2.258 ( -0.000 -0.000 -10.675) 10.675 2.646 ( 0.000 0.000 0.133) 0.133 2.756 ( 0.000 0.000 -0.847) 0.847 2.895 ( 0.000 0.000 -0.115) 0.115 3.625 ( 0.000 0.000 3.035) 3.035 4.041 ( 0.000 0.000 6.190) 6.190 4.680 ( 0.000 0.000 -1.200) 1.200 4.848 ( 0.000 0.000 -1.744) 1.744 4.929 ( -0.000 -0.000 -20.198) 20.198 4.985 ( 0.000 0.000 1.409) 1.409 5.009 ( 0.000 0.000 -3.438) 3.438 5.195 ( 0.000 0.000 -6.350) 6.350 5.229 ( 0.000 0.000 -4.062) 4.062 5.552 ( 0.000 0.000 -6.066) 6.066 5.860 ( 0.000 0.000 5.638) 5.638 6.074 ( 0.000 0.000 6.599) 6.599 6.157 ( 0.000 0.000 5.853) 5.853 6.527 ( 0.000 0.000 3.796) 3.796 6.563 ( 0.000 0.000 -1.993) 1.993 6.672 ( 0.000 0.000 -16.145) 16.145 7.240 ( 0.000 0.000 -20.293) 20.293 8.912 ( 0.000 0.000 10.860) 10.860 9.544 ( 0.000 0.000 -0.396) 0.396 9.597 ( 0.000 0.000 13.683) 13.683 10.161 ( 0.000 0.000 7.112) 7.112 15.773 ( 0.000 0.000 -3.393) 3.393 16.453 ( -0.000 -0.000 3.371) 3.371 16.844 ( 0.000 0.000 1.091) 1.091 17.129 ( 0.000 0.000 6.684) 6.684 17.585 ( 0.000 0.000 -0.072) 0.072 18.383 ( 0.000 0.000 -3.481) 3.481 18.601 ( 0.000 0.000 1.182) 1.182 19.433 ( 0.000 0.000 7.664) 7.664 ======================= Grid point 88 (46/96) ======================= q-point: (-0.27 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 0.000 -1.164 -13.007) 13.059 1.616 ( 0.000 -15.156 -12.601) 19.710 2.559 ( 0.000 -1.037 -0.260) 1.069 2.709 ( 0.000 1.812 -7.410) 7.629 2.763 ( 0.000 -0.127 -5.504) 5.505 2.827 ( 0.000 -3.122 -9.088) 9.609 3.349 ( 0.000 -4.541 -7.179) 8.494 3.782 ( -0.000 2.136 1.965) 2.902 4.017 ( 0.000 3.387 -13.922) 14.328 4.632 ( 0.000 -3.092 -2.005) 3.685 4.641 ( 0.000 -3.428 -2.095) 4.018 4.761 ( 0.000 1.441 -1.722) 2.245 5.239 ( -0.000 4.529 0.845) 4.607 5.250 ( -0.000 3.719 1.101) 3.879 5.406 ( 0.000 -2.691 -3.092) 4.099 5.763 ( 0.000 -4.676 2.220) 5.176 5.801 ( -0.000 2.333 4.572) 5.133 5.815 ( -0.000 1.512 0.378) 1.559 5.874 ( -0.000 0.674 0.418) 0.794 5.930 ( -0.000 0.739 6.521) 6.563 7.080 ( 0.000 10.449 -19.831) 22.415 7.236 ( 0.000 0.129 -19.292) 19.292 7.307 ( 0.000 0.355 -19.577) 19.581 7.686 ( 0.000 -8.704 -19.142) 21.028 8.213 ( -0.000 -1.262 26.905) 26.935 8.992 ( -0.000 0.080 15.604) 15.604 9.026 ( -0.000 -3.347 14.596) 14.975 10.352 ( -0.000 8.060 13.497) 15.721 16.085 ( -0.000 4.216 0.816) 4.294 16.162 ( 0.000 -2.824 0.735) 2.918 16.508 ( -0.000 -2.423 2.445) 3.443 17.414 ( -0.000 9.231 5.122) 10.557 17.427 ( 0.000 -3.001 -2.377) 3.828 18.428 ( 0.000 -0.181 -2.410) 2.417 18.572 ( 0.000 -12.629 0.778) 12.653 18.700 ( 0.000 -0.120 -7.926) 7.927 ======================= Grid point 91 (47/96) ======================= q-point: (-0.27 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 4.101 13.634 -6.593) 15.690 2.345 ( 5.347 9.850 -0.511) 11.220 2.653 ( 0.181 -2.741 -3.424) 4.390 2.726 ( -3.539 2.812 -5.989) 7.504 2.818 ( -4.436 1.504 -6.102) 7.692 2.921 ( 6.854 -0.704 -3.006) 7.517 3.118 ( 5.841 -13.900 -8.146) 17.138 3.550 ( -2.335 -3.547 2.084) 4.731 3.819 ( 0.177 -10.786 7.744) 13.279 4.715 ( 2.049 0.662 -1.065) 2.402 4.777 ( 0.790 4.268 0.701) 4.397 4.882 ( -0.032 4.787 0.007) 4.787 5.215 ( 3.461 -0.513 -6.340) 7.241 5.416 ( 0.118 3.574 -3.996) 5.362 5.453 ( 0.104 -0.333 -6.286) 6.296 5.651 ( -1.047 0.596 0.756) 1.422 5.709 ( -2.927 -1.208 2.629) 4.115 5.718 ( -1.971 -0.989 -7.439) 7.759 5.855 ( 0.113 -0.812 4.382) 4.458 5.904 ( -1.722 1.076 5.602) 5.959 6.750 ( -7.753 3.344 -19.473) 21.225 6.993 ( 4.099 -6.616 -20.800) 22.209 7.378 ( -2.124 1.408 -17.846) 18.027 7.961 ( 3.199 -0.552 -8.309) 8.921 8.292 ( 1.934 -0.773 20.597) 20.702 8.961 ( 0.280 -0.717 12.807) 12.830 9.330 ( 2.417 5.036 9.806) 11.286 9.828 ( -5.713 -4.575 10.379) 12.700 15.962 ( -0.594 -0.881 -4.580) 4.702 16.252 ( 0.769 1.982 4.251) 4.753 16.735 ( -0.578 4.521 2.209) 5.065 16.966 ( -2.960 -3.983 2.131) 5.401 17.579 ( 1.014 0.851 0.020) 1.324 18.523 ( 3.002 1.771 -0.672) 3.550 18.625 ( -1.410 -2.809 -4.316) 5.339 19.073 ( 4.327 0.706 9.313) 10.293 ======================= Grid point 94 (48/96) ======================= q-point: ( 0.56 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 0.000 5.598 -4.612) 7.253 2.177 ( 0.000 -7.181 -3.328) 7.915 2.566 ( -0.000 2.064 -0.361) 2.095 2.799 ( 0.000 -2.419 0.664) 2.508 2.929 ( -0.000 2.007 2.670) 3.340 2.937 ( 0.000 -2.509 -1.253) 2.804 3.575 ( 0.000 -1.003 -0.977) 1.400 3.656 ( -0.000 2.084 1.687) 2.682 4.270 ( -0.000 10.885 -3.376) 11.396 4.593 ( -0.000 2.214 0.714) 2.326 4.757 ( 0.000 -3.455 -0.535) 3.497 4.816 ( 0.000 1.234 -0.955) 1.560 5.169 ( -0.000 3.071 -0.892) 3.198 5.445 ( 0.000 -3.478 -5.469) 6.481 5.513 ( -0.000 3.749 1.898) 4.202 5.603 ( -0.000 1.936 6.346) 6.635 5.657 ( 0.000 -2.782 -5.606) 6.258 5.741 ( -0.000 -6.072 5.367) 8.104 5.772 ( -0.000 -0.322 1.161) 1.205 5.872 ( -0.000 -1.856 1.378) 2.312 6.994 ( -0.000 -5.226 29.422) 29.883 7.566 ( -0.000 -0.080 11.674) 11.675 7.587 ( -0.000 -0.931 11.356) 11.394 7.882 ( 0.000 8.191 -19.771) 21.400 8.209 ( 0.000 2.940 -7.975) 8.500 8.714 ( 0.000 -0.087 -9.460) 9.460 9.043 ( 0.000 -7.939 -6.125) 10.027 9.761 ( -0.000 2.732 3.096) 4.129 15.989 ( -0.000 2.775 0.551) 2.830 16.234 ( 0.000 -4.166 -0.419) 4.187 16.494 ( 0.000 -3.294 0.870) 3.407 17.102 ( -0.000 4.402 2.866) 5.253 17.547 ( 0.000 -0.781 -1.547) 1.733 18.507 ( 0.000 2.151 -2.196) 3.074 18.692 ( 0.000 -4.593 1.490) 4.829 19.007 ( 0.000 3.944 -9.035) 9.859 ======================= Grid point 96 (49/96) ======================= q-point: (-0.44 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 1.735 -1.735 -5.115) 5.673 2.009 ( 4.175 -4.175 -8.177) 10.086 2.618 ( 2.235 -2.235 -1.076) 3.339 2.795 ( -0.626 0.626 2.824) 2.959 2.812 ( -2.920 2.920 -0.653) 4.180 3.012 ( 3.297 -3.297 0.391) 4.679 3.529 ( -2.209 2.209 -2.622) 4.079 3.677 ( -1.802 1.802 2.293) 3.428 4.367 ( -11.603 11.603 -5.123) 17.190 4.662 ( 0.685 -0.685 0.404) 1.049 4.688 ( 2.097 -2.097 -0.656) 3.038 4.815 ( -1.769 1.769 -1.181) 2.766 5.332 ( 2.295 -2.295 -0.006) 3.246 5.336 ( 3.740 -3.740 -6.713) 8.547 5.559 ( -0.223 0.223 -2.831) 2.849 5.570 ( -3.374 3.374 4.464) 6.534 5.661 ( -0.172 0.172 6.017) 6.022 5.671 ( 3.124 -3.124 -0.180) 4.421 5.782 ( 1.089 -1.089 3.059) 3.425 5.829 ( 1.100 -1.100 1.210) 1.971 6.945 ( 2.580 -2.580 31.898) 32.106 7.553 ( -0.594 0.594 12.116) 12.145 7.587 ( 1.054 -1.054 11.284) 11.382 7.997 ( -3.332 3.332 -16.301) 16.968 8.194 ( -6.678 6.678 -13.227) 16.252 8.792 ( 3.255 -3.255 -5.017) 6.810 8.885 ( 6.208 -6.208 -11.836) 14.737 9.797 ( -3.264 3.264 7.012) 8.395 16.072 ( -1.229 1.229 1.740) 2.459 16.124 ( 0.567 -0.567 -1.439) 1.647 16.473 ( 4.824 -4.824 1.424) 6.970 17.153 ( -4.414 4.414 4.590) 7.748 17.538 ( 0.865 -0.865 -2.296) 2.601 18.550 ( -0.547 0.547 -3.469) 3.554 18.623 ( 2.485 -2.485 -0.310) 3.528 19.045 ( -1.855 1.855 -10.047) 10.384 ======================= Grid point 100 (50/96) ======================= q-point: ( 0.56 -0.11 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( -8.809 8.809 7.996) 14.803 2.148 ( -10.416 10.416 -0.516) 14.740 2.691 ( -0.608 0.608 0.535) 1.012 2.786 ( -3.299 3.299 2.018) 5.083 2.812 ( -1.905 1.905 0.973) 2.865 3.067 ( 0.576 -0.576 0.897) 1.212 3.255 ( 7.153 -7.153 8.255) 13.057 3.593 ( 4.498 -4.498 -1.740) 6.596 3.823 ( 12.745 -12.745 -2.818) 18.243 4.712 ( -0.977 0.977 1.706) 2.195 4.736 ( -3.017 3.017 0.260) 4.275 4.841 ( -3.212 3.212 -0.106) 4.543 5.304 ( -2.722 2.722 8.638) 9.457 5.449 ( -3.113 3.113 0.212) 4.408 5.517 ( -1.362 1.362 4.376) 4.782 5.562 ( 2.005 -2.005 -6.238) 6.852 5.755 ( 2.454 -2.454 -3.323) 4.804 5.759 ( 0.058 -0.058 -3.642) 3.642 5.812 ( 1.000 -1.000 -2.640) 2.995 5.857 ( -0.357 0.357 1.934) 1.999 7.350 ( 0.861 -0.861 19.809) 19.847 7.391 ( 2.977 -2.977 27.124) 27.449 7.661 ( 0.298 -0.298 7.333) 7.345 7.696 ( -2.714 2.714 -25.097) 25.389 7.993 ( 3.394 -3.394 -11.752) 12.694 8.876 ( -2.606 2.606 6.221) 7.231 9.036 ( -5.426 5.426 -9.670) 12.344 9.764 ( 6.674 -6.674 -9.385) 13.310 16.071 ( 0.568 -0.568 4.234) 4.310 16.134 ( -1.370 1.370 -4.132) 4.564 16.667 ( -3.700 3.700 -1.182) 5.364 17.008 ( 5.417 -5.417 -2.180) 7.965 17.560 ( -1.463 1.463 0.631) 2.163 18.504 ( -1.025 1.025 1.437) 2.041 18.788 ( 2.217 -2.217 7.843) 8.446 18.827 ( -3.688 3.688 -7.064) 8.781 ======================= Grid point 102 (51/96) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -0.000 14.758 2.500) 14.969 2.044 ( -0.000 11.098 8.435) 13.940 2.503 ( -0.000 1.812 2.284) 2.916 2.640 ( -0.000 1.898 8.571) 8.778 2.732 ( -0.000 3.502 7.104) 7.920 2.864 ( -0.000 4.782 2.737) 5.510 3.419 ( -0.000 5.184 6.286) 8.148 3.672 ( 0.000 -4.189 -0.836) 4.271 3.899 ( -0.000 12.562 7.492) 14.627 4.706 ( -0.000 1.938 0.019) 1.938 4.739 ( 0.000 -2.490 -0.958) 2.667 4.753 ( -0.000 2.913 1.236) 3.164 5.056 ( -0.000 -4.812 16.710) 17.389 5.201 ( 0.000 0.641 -1.918) 2.022 5.368 ( -0.000 -3.513 10.493) 11.065 5.374 ( -0.000 -1.018 3.452) 3.599 5.734 ( -0.000 -1.545 1.465) 2.130 5.793 ( 0.000 0.143 -0.996) 1.006 5.977 ( 0.000 -3.086 -5.450) 6.263 5.995 ( 0.000 -2.114 -6.396) 6.736 6.535 ( 0.000 -8.337 2.117) 8.602 6.842 ( -0.000 -1.431 17.891) 17.949 6.921 ( -0.000 -1.989 14.048) 14.188 7.678 ( -0.000 8.044 19.500) 21.094 8.684 ( 0.000 0.748 -16.420) 16.437 9.277 ( 0.000 -0.058 -13.504) 13.504 9.405 ( 0.000 0.910 -11.167) 11.204 10.122 ( 0.000 -8.476 -7.522) 11.333 15.948 ( 0.000 -1.298 0.561) 1.414 16.277 ( -0.000 1.003 0.060) 1.005 16.561 ( 0.000 -2.425 -1.092) 2.659 17.124 ( 0.000 -7.599 -2.664) 8.053 17.563 ( -0.000 3.349 -0.476) 3.383 18.499 ( -0.000 4.974 -0.897) 5.054 18.645 ( -0.000 2.692 1.611) 3.137 19.222 ( 0.000 10.427 -9.073) 13.822 ======================= Grid point 103 (52/96) ======================= q-point: ( 0.39 -0.11 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 4.006 10.131 0.095) 10.895 2.242 ( 4.823 3.287 0.815) 5.893 2.548 ( -2.148 4.609 8.520) 9.923 2.630 ( -2.926 -3.039 3.963) 5.788 2.712 ( -1.795 -0.540 3.487) 3.959 2.949 ( 2.344 2.285 2.723) 4.258 3.369 ( -12.836 7.962 6.675) 16.514 3.596 ( -1.112 -1.065 0.191) 1.552 4.184 ( -3.925 10.396 0.340) 11.118 4.661 ( 6.864 -3.051 4.352) 8.681 4.770 ( 1.459 -3.444 0.392) 3.761 4.781 ( -0.995 3.755 0.285) 3.895 4.996 ( 0.227 -3.401 20.633) 20.913 5.237 ( -1.629 3.690 2.090) 4.543 5.345 ( -0.551 0.951 4.747) 4.873 5.477 ( 5.305 4.702 2.862) 7.645 5.681 ( -1.546 -1.171 1.123) 2.241 5.803 ( -1.078 -1.073 -2.381) 2.825 5.884 ( 0.425 -4.975 -3.956) 6.370 5.931 ( 0.850 -3.930 -5.766) 7.030 6.381 ( 1.861 -7.443 1.187) 7.763 6.785 ( -2.304 0.290 15.674) 15.845 6.902 ( 2.340 -3.413 18.567) 19.022 7.787 ( -2.007 5.080 18.992) 19.762 8.698 ( -1.381 1.924 -13.143) 13.354 9.279 ( 0.189 -0.042 -15.121) 15.123 9.412 ( 2.533 -2.601 -8.165) 8.935 10.001 ( -1.088 -2.356 -10.688) 10.998 15.941 ( -2.238 2.418 2.113) 3.914 16.254 ( 1.177 -2.868 -1.936) 3.655 16.577 ( 7.533 -5.711 -0.863) 9.492 17.007 ( -1.911 -1.719 -0.033) 2.571 17.606 ( -0.126 1.246 -1.197) 1.732 18.594 ( -0.955 5.274 -1.155) 5.483 18.664 ( -2.481 1.645 -1.344) 3.266 19.363 ( -1.271 5.093 -9.212) 10.602 ======================= Grid point 108 (53/96) ======================= q-point: ( 0.21 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -0.000 24.254 4.933) 24.751 1.097 ( -0.000 15.675 25.043) 29.544 1.877 ( -0.000 36.193 9.929) 37.530 2.269 ( -0.000 3.384 5.808) 6.722 2.285 ( -0.000 3.829 7.144) 8.106 2.694 ( -0.000 5.413 0.366) 5.425 3.035 ( -0.000 6.765 4.604) 8.183 3.529 ( -0.000 2.522 2.478) 3.535 3.794 ( 0.000 -4.475 -0.546) 4.508 4.583 ( -0.000 1.463 0.486) 1.542 4.614 ( -0.000 5.267 0.785) 5.325 4.779 ( 0.000 -4.776 0.073) 4.776 4.903 ( 0.000 -18.104 7.014) 19.415 5.223 ( -0.000 -0.315 0.198) 0.372 5.274 ( 0.000 -3.991 -0.449) 4.016 5.396 ( 0.000 -2.859 -1.061) 3.049 5.615 ( -0.000 0.373 3.855) 3.873 5.696 ( -0.000 -1.052 3.736) 3.881 6.175 ( 0.000 -2.297 -1.956) 3.017 6.225 ( 0.000 5.143 -5.986) 7.892 6.506 ( -0.000 -3.524 3.032) 4.649 6.636 ( -0.000 9.947 8.511) 13.091 6.692 ( 0.000 -3.254 -1.354) 3.524 6.978 ( 0.000 -3.114 -0.267) 3.126 9.167 ( 0.000 -5.453 -5.414) 7.684 9.635 ( 0.000 0.108 -4.630) 4.632 9.687 ( 0.000 0.340 -2.610) 2.632 10.303 ( -0.000 -3.326 5.187) 6.162 16.006 ( 0.000 -5.683 0.038) 5.683 16.250 ( -0.000 1.355 -0.401) 1.413 16.631 ( 0.000 -0.219 -0.775) 0.806 17.465 ( -0.000 6.952 0.154) 6.954 17.494 ( 0.000 -11.915 -4.514) 12.741 18.410 ( -0.000 4.898 0.116) 4.899 18.499 ( -0.000 6.044 0.960) 6.120 19.380 ( 0.000 11.922 -11.687) 16.695 ======================= Grid point 109 (54/96) ======================= q-point: ( 0.21 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 2.695 17.117 18.168) 25.106 1.586 ( 5.513 23.024 6.074) 24.442 2.142 ( -9.645 0.802 7.004) 11.947 2.448 ( 1.782 11.088 2.940) 11.608 2.550 ( 8.236 6.491 2.285) 10.732 2.825 ( 1.360 3.803 0.432) 4.062 2.876 ( -20.356 9.142 5.179) 22.908 3.690 ( -0.360 -4.855 -0.735) 4.924 3.911 ( 16.146 12.459 1.666) 20.463 4.380 ( 3.288 -24.923 10.592) 27.279 4.649 ( -0.970 6.926 0.934) 7.055 4.759 ( 3.985 3.185 0.388) 5.116 4.842 ( -0.759 -0.870 -1.543) 1.927 5.116 ( -5.591 2.382 0.659) 6.113 5.245 ( -1.683 -1.555 0.802) 2.428 5.402 ( -5.149 0.082 1.265) 5.303 5.455 ( -0.920 2.017 3.504) 4.147 5.846 ( 8.321 -2.292 0.448) 8.643 6.143 ( 2.033 -3.415 -2.304) 4.594 6.241 ( -1.930 -2.871 -6.405) 7.280 6.434 ( 0.521 -4.902 4.769) 6.859 6.602 ( -1.129 -4.853 -2.525) 5.586 6.682 ( -3.462 -3.065 -1.125) 4.759 6.930 ( -2.236 6.504 14.685) 16.216 9.063 ( 0.162 -4.607 -4.025) 6.119 9.589 ( -3.106 0.049 -1.416) 3.414 9.729 ( 3.112 -0.599 -5.343) 6.212 10.288 ( -0.787 1.502 -2.420) 2.955 15.864 ( -5.598 -1.514 0.954) 5.877 16.316 ( 4.757 1.211 -0.600) 4.945 16.709 ( 8.884 -4.113 -0.825) 9.825 17.236 ( -1.529 -11.251 -3.164) 11.787 17.580 ( 0.091 4.160 -0.203) 4.166 18.481 ( -4.528 7.345 0.110) 8.629 18.625 ( -0.034 5.809 -0.381) 5.821 19.552 ( 0.010 5.836 -5.686) 8.148 ======================= Grid point 110 (55/96) ======================= q-point: ( 0.21 -0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -7.571 7.571 21.427) 23.953 1.899 ( -4.799 4.799 0.486) 6.804 2.097 ( -7.300 7.300 9.607) 14.102 2.299 ( -4.550 4.550 2.051) 6.753 2.736 ( 0.655 -0.655 -0.458) 1.033 2.827 ( -11.845 11.845 2.553) 16.945 2.894 ( 0.122 -0.122 0.820) 0.838 3.632 ( 2.132 -2.132 -0.991) 3.174 4.095 ( 11.305 -11.305 6.976) 17.443 4.326 ( -2.001 2.001 4.879) 5.640 4.713 ( -2.335 2.335 0.603) 3.357 4.809 ( 4.257 -4.257 0.286) 6.027 4.841 ( 1.045 -1.045 -0.970) 1.768 5.115 ( -3.336 3.336 0.566) 4.752 5.185 ( -0.753 0.753 2.033) 2.295 5.320 ( -7.237 7.237 3.076) 10.686 5.528 ( -2.839 2.839 3.770) 5.508 5.880 ( 4.367 -4.367 -3.280) 6.993 6.105 ( 4.977 -4.977 -4.351) 8.275 6.138 ( 3.969 -3.969 -2.268) 6.053 6.393 ( 0.726 -0.726 6.993) 7.068 6.535 ( 2.027 -2.027 -1.263) 3.132 6.614 ( 0.318 -0.318 -2.922) 2.957 6.990 ( -4.275 4.275 14.493) 15.703 9.018 ( 2.268 -2.268 -3.601) 4.823 9.557 ( -1.668 1.668 -0.520) 2.416 9.756 ( 2.043 -2.043 -6.314) 6.944 10.298 ( -1.510 1.510 -4.321) 4.820 15.790 ( -3.365 3.365 1.453) 4.976 16.406 ( 4.162 -4.162 -1.478) 6.068 16.743 ( 6.161 -6.161 -0.164) 8.714 17.100 ( 4.919 -4.919 -2.711) 7.466 17.620 ( -1.505 1.505 -0.286) 2.148 18.511 ( -7.094 7.094 0.240) 10.035 18.685 ( -2.882 2.882 -1.016) 4.201 19.607 ( -2.457 2.457 -4.281) 5.513 ======================= Grid point 121 (56/96) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 0.000 -17.647) 17.647 1.135 ( 0.000 0.000 -17.647) 17.647 2.388 ( 0.000 0.000 -25.428) 25.428 2.545 ( -0.000 -0.000 0.525) 0.525 2.629 ( 0.000 0.000 -9.260) 9.260 2.629 ( 0.000 0.000 -9.260) 9.260 3.141 ( 0.000 0.000 -8.142) 8.142 3.774 ( 0.000 0.000 -12.447) 12.447 3.839 ( -0.000 -0.000 1.676) 1.676 4.561 ( 0.000 0.000 -2.093) 2.093 4.561 ( 0.000 0.000 -2.093) 2.093 4.729 ( 0.000 0.000 -1.975) 1.975 5.301 ( 0.000 0.000 -2.486) 2.486 5.350 ( -0.000 -0.000 2.574) 2.574 5.350 ( -0.000 -0.000 2.574) 2.574 5.788 ( -0.000 -0.000 4.741) 4.741 5.804 ( 0.000 0.000 -3.043) 3.043 5.804 ( 0.000 0.000 -3.043) 3.043 5.967 ( -0.000 -0.000 3.040) 3.040 6.059 ( -0.000 -0.000 5.683) 5.683 6.893 ( 0.000 0.000 -15.135) 15.135 6.893 ( 0.000 0.000 -15.135) 15.135 6.942 ( 0.000 0.000 -12.608) 12.608 7.123 ( 0.000 0.000 -23.680) 23.680 8.702 ( -0.000 -0.000 22.592) 22.592 9.279 ( -0.000 -0.000 13.295) 13.295 9.279 ( -0.000 -0.000 13.295) 13.295 10.697 ( -0.000 -0.000 11.844) 11.844 16.155 ( -0.000 -0.000 1.176) 1.176 16.155 ( -0.000 -0.000 1.176) 1.176 16.530 ( -0.000 -0.000 2.377) 2.377 17.342 ( 0.000 0.000 -2.521) 2.521 17.641 ( -0.000 -0.000 5.718) 5.718 18.380 ( 0.000 0.000 -2.101) 2.101 18.380 ( 0.000 0.000 -2.101) 2.101 18.552 ( 0.000 0.000 -6.656) 6.656 ======================= Grid point 123 (57/96) ======================= q-point: (-0.14 -0.14 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 12.088 12.088 -11.485) 20.595 2.068 ( 13.809 13.809 -6.605) 20.616 2.540 ( 0.675 0.675 -7.944) 8.001 2.635 ( 2.996 2.996 -10.973) 11.762 2.665 ( 3.398 3.398 -3.304) 5.832 2.838 ( -10.121 -10.121 -10.523) 17.765 2.885 ( 2.218 2.218 -5.310) 6.167 3.673 ( -4.078 -4.078 2.108) 6.141 3.959 ( -0.242 -0.242 2.136) 2.164 4.622 ( 3.035 3.035 -2.470) 4.952 4.749 ( 2.590 2.590 0.736) 3.735 4.848 ( 3.517 3.517 0.420) 4.991 5.045 ( 1.307 1.307 -4.617) 4.974 5.330 ( -0.460 -0.460 -4.510) 4.557 5.407 ( -2.049 -2.049 -2.301) 3.700 5.483 ( -4.577 -4.577 -17.037) 18.226 5.623 ( -0.440 -0.440 -6.499) 6.529 5.838 ( -1.135 -1.135 4.718) 4.984 5.961 ( -0.066 -0.066 5.662) 5.663 6.040 ( -0.324 -0.324 5.920) 5.938 6.621 ( -4.429 -4.429 -6.619) 9.112 6.670 ( -1.056 -1.056 -8.861) 8.986 7.063 ( -1.565 -1.565 -17.072) 17.215 7.559 ( 4.317 4.317 -20.848) 21.724 8.660 ( -0.607 -0.607 17.793) 17.813 9.283 ( -0.023 -0.023 16.901) 16.901 9.439 ( 3.086 3.086 7.866) 8.995 10.139 ( -7.092 -7.092 6.898) 12.173 15.916 ( -3.184 -3.184 -3.494) 5.700 16.278 ( 3.485 3.485 3.109) 5.827 16.764 ( 3.546 3.546 3.329) 6.019 17.138 ( -6.486 -6.486 4.719) 10.315 17.539 ( 2.425 2.425 -0.446) 3.458 18.431 ( 1.400 1.400 -2.894) 3.506 18.582 ( 0.011 0.011 -2.136) 2.136 19.147 ( 6.435 6.435 9.124) 12.887 ======================= Grid point 124 (58/96) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 0.000 0.000 -7.742) 7.742 2.402 ( 0.000 0.000 -10.946) 10.946 2.500 ( -0.000 -0.000 -13.873) 13.873 2.513 ( -0.000 -0.000 -5.203) 5.203 2.724 ( 0.000 0.000 -11.370) 11.370 2.788 ( 0.000 0.000 -2.458) 2.458 2.901 ( -0.000 -0.000 -0.591) 0.591 3.562 ( 0.000 0.000 3.262) 3.262 3.894 ( 0.000 0.000 8.876) 8.876 4.704 ( 0.000 0.000 -1.125) 1.125 4.836 ( 0.000 0.000 0.936) 0.936 4.959 ( 0.000 0.000 1.157) 1.157 5.092 ( -0.000 -0.000 -5.073) 5.073 5.324 ( -0.000 -0.000 -5.595) 5.595 5.326 ( 0.000 0.000 -6.695) 6.695 5.376 ( 0.000 0.000 -21.932) 21.932 5.675 ( -0.000 -0.000 -4.558) 4.558 5.762 ( 0.000 0.000 4.428) 4.428 5.953 ( 0.000 0.000 5.902) 5.902 6.034 ( 0.000 0.000 6.287) 6.287 6.522 ( 0.000 0.000 -5.580) 5.580 6.649 ( 0.000 0.000 -7.808) 7.808 7.021 ( 0.000 0.000 -19.219) 19.219 7.644 ( 0.000 0.000 -20.205) 20.205 8.648 ( 0.000 0.000 16.190) 16.190 9.282 ( 0.000 0.000 18.032) 18.032 9.514 ( 0.000 0.000 3.835) 3.835 9.989 ( 0.000 0.000 10.335) 10.335 15.852 ( 0.000 0.000 -4.629) 4.629 16.375 ( -0.000 -0.000 4.507) 4.507 16.817 ( 0.000 0.000 1.761) 1.761 17.005 ( 0.000 0.000 5.539) 5.539 17.586 ( 0.000 0.000 -0.100) 0.100 18.468 ( 0.000 0.000 -5.164) 5.164 18.576 ( 0.000 0.000 1.307) 1.307 19.266 ( 0.000 0.000 9.265) 9.265 ======================= Grid point 128 (59/96) ======================= q-point: (-0.31 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 0.000 2.422 -10.464) 10.741 1.839 ( 0.000 -11.378 -10.241) 15.308 2.566 ( 0.000 -1.331 -0.585) 1.453 2.798 ( 0.000 2.721 -2.298) 3.562 2.850 ( 0.000 0.048 -3.512) 3.513 2.931 ( 0.000 -2.714 -1.844) 3.281 3.472 ( 0.000 -2.999 -5.327) 6.113 3.741 ( -0.000 1.945 2.237) 2.964 4.285 ( 0.000 7.465 -12.829) 14.843 4.664 ( 0.000 -1.235 -0.090) 1.238 4.666 ( 0.000 -3.194 -1.360) 3.472 4.800 ( 0.000 1.860 -2.232) 2.906 5.233 ( -0.000 3.670 0.436) 3.696 5.255 ( 0.000 0.411 -2.809) 2.839 5.486 ( 0.000 -3.016 -4.974) 5.817 5.682 ( -0.000 -3.554 5.148) 6.256 5.717 ( -0.000 0.963 3.988) 4.103 5.771 ( -0.000 2.152 5.222) 5.648 5.818 ( -0.000 -0.034 3.630) 3.630 5.856 ( -0.000 -2.373 1.479) 2.796 7.463 ( 0.000 7.679 -8.116) 11.173 7.564 ( 0.000 -0.078 -11.439) 11.439 7.602 ( -0.000 -1.956 21.135) 21.225 7.681 ( 0.000 2.365 -17.797) 17.954 8.057 ( 0.000 -2.616 -11.853) 12.138 8.720 ( -0.000 0.068 9.875) 9.875 8.799 ( -0.000 -7.451 5.998) 9.565 10.071 ( -0.000 5.934 14.595) 15.756 16.071 ( -0.000 3.962 0.649) 4.014 16.151 ( 0.000 -3.343 0.298) 3.356 16.460 ( -0.000 -3.265 2.462) 4.089 17.308 ( -0.000 6.993 5.597) 8.957 17.476 ( 0.000 -1.884 -2.652) 3.253 18.482 ( 0.000 0.721 -3.042) 3.126 18.574 ( 0.000 -7.791 -0.922) 7.845 18.870 ( 0.000 1.062 -9.423) 9.483 ======================= Grid point 131 (60/96) ======================= q-point: (-0.31 -0.14 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 0.841 17.343 -3.029) 17.626 2.336 ( 2.235 5.894 0.811) 6.355 2.692 ( -0.018 -1.242 -0.811) 1.484 2.796 ( -0.478 4.357 -1.823) 4.747 2.917 ( -3.237 2.808 -2.627) 5.026 2.970 ( 2.749 0.184 -1.736) 3.257 3.247 ( 3.308 -12.868 -4.599) 14.060 3.517 ( -0.970 -4.071 1.199) 4.353 3.683 ( -0.580 -16.774 4.862) 17.474 4.729 ( 0.696 0.111 -0.387) 0.804 4.767 ( 0.260 4.603 0.252) 4.617 4.882 ( 0.016 4.243 -0.015) 4.243 5.353 ( 2.381 0.363 -7.714) 8.081 5.465 ( 0.910 6.755 -0.562) 6.840 5.524 ( -1.450 -0.444 7.265) 7.421 5.570 ( 1.417 -1.288 -4.993) 5.348 5.688 ( -3.838 -2.288 0.716) 4.525 5.762 ( -0.106 1.105 2.609) 2.835 5.798 ( -0.181 -1.687 3.319) 3.728 5.862 ( -0.105 -0.580 -2.221) 2.298 7.225 ( -7.395 5.161 -26.973) 28.440 7.443 ( 3.648 -4.991 -22.883) 23.703 7.648 ( -0.897 0.605 -8.103) 8.175 7.774 ( 5.560 2.094 23.757) 24.489 7.943 ( -1.830 -6.868 16.727) 18.174 8.902 ( 0.689 3.558 -5.802) 6.841 9.124 ( 1.946 3.042 10.268) 10.884 9.658 ( -3.193 -4.686 5.618) 7.982 16.049 ( -0.480 1.863 -3.976) 4.417 16.169 ( 0.529 -0.922 3.846) 3.990 16.703 ( -0.151 4.156 0.874) 4.249 16.940 ( -1.010 -4.419 0.615) 4.575 17.579 ( 0.341 1.004 0.005) 1.060 18.523 ( 0.960 1.467 0.146) 1.759 18.742 ( -2.354 -1.104 -7.111) 7.572 18.898 ( 3.436 -0.166 8.509) 9.178 ======================= Grid point 134 (61/96) ======================= q-point: ( 0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( -0.000 9.886 -3.272) 10.414 2.214 ( 0.000 -1.635 -0.466) 1.701 2.572 ( -0.000 3.089 -0.199) 3.095 2.754 ( -0.000 -3.965 3.790) 5.484 2.858 ( -0.000 3.077 4.622) 5.553 2.941 ( -0.000 -1.042 0.762) 1.291 3.569 ( -0.000 1.635 1.684) 2.348 3.628 ( -0.000 0.252 1.148) 1.176 4.274 ( -0.000 14.618 2.390) 14.812 4.613 ( 0.000 -0.555 -1.981) 2.058 4.761 ( 0.000 -3.098 0.099) 3.099 4.819 ( -0.000 2.698 0.673) 2.781 5.198 ( 0.000 3.237 -2.035) 3.824 5.345 ( -0.000 2.720 10.521) 10.867 5.476 ( -0.000 1.349 6.241) 6.385 5.556 ( -0.000 -3.374 12.469) 12.917 5.675 ( 0.000 -1.549 -9.829) 9.951 5.729 ( 0.000 -0.550 0.147) 0.569 5.797 ( 0.000 -3.887 -5.215) 6.504 5.852 ( 0.000 -3.949 0.052) 3.949 6.519 ( -0.000 -8.724 16.612) 18.763 7.219 ( -0.000 -0.395 21.080) 21.084 7.240 ( -0.000 -1.064 20.329) 20.357 8.075 ( -0.000 4.151 5.313) 6.743 8.421 ( 0.000 6.255 -15.801) 16.994 8.984 ( 0.000 -0.127 -15.750) 15.751 9.186 ( 0.000 -3.722 -9.197) 9.921 9.822 ( 0.000 -3.408 -8.054) 8.746 15.976 ( -0.000 2.687 0.704) 2.777 16.245 ( 0.000 -3.777 -0.635) 3.830 16.483 ( 0.000 -4.496 0.213) 4.501 17.054 ( -0.000 1.161 1.992) 2.305 17.578 ( 0.000 0.472 -1.577) 1.647 18.553 ( 0.000 3.850 -2.493) 4.587 18.679 ( 0.000 -1.010 -0.031) 1.010 19.190 ( 0.000 5.391 -9.626) 11.033 ======================= Grid point 135 (62/96) ======================= q-point: ( 0.52 -0.15 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( -1.664 1.664 -3.555) 4.263 2.146 ( 2.986 -2.986 -5.939) 7.288 2.643 ( 1.272 -1.272 -1.390) 2.273 2.710 ( -0.083 0.083 5.295) 5.296 2.792 ( -3.964 3.964 2.864) 6.296 2.992 ( 2.867 -2.867 1.678) 4.388 3.551 ( -4.110 4.110 0.297) 5.820 3.633 ( -1.223 1.223 2.250) 2.837 4.407 ( -10.653 10.653 1.300) 15.121 4.664 ( 1.884 -1.884 -0.243) 2.675 4.688 ( 2.618 -2.618 0.611) 3.752 4.839 ( -2.626 2.626 -1.214) 3.907 5.313 ( 2.076 -2.076 10.978) 11.364 5.326 ( 0.128 -0.128 0.738) 0.761 5.476 ( -2.086 2.086 5.471) 6.216 5.589 ( 0.233 -0.233 0.712) 0.784 5.653 ( 0.515 -0.515 -5.550) 5.598 5.697 ( -1.034 1.034 3.233) 3.548 5.741 ( 2.763 -2.763 -5.496) 6.744 5.810 ( 2.347 -2.347 0.750) 3.403 6.419 ( 5.061 -5.061 18.965) 20.270 7.187 ( -1.444 1.444 21.654) 21.750 7.250 ( 1.867 -1.867 20.770) 20.937 8.118 ( -2.143 2.143 5.276) 6.084 8.494 ( -4.932 4.932 -15.049) 16.587 8.985 ( -0.000 0.000 -13.958) 13.958 9.131 ( 5.549 -5.549 -12.347) 14.630 9.792 ( -0.589 0.589 -6.277) 6.333 16.039 ( -2.565 2.565 1.642) 3.981 16.156 ( 1.583 -1.583 -1.805) 2.876 16.453 ( 6.006 -6.006 0.619) 8.516 17.069 ( -2.692 2.692 3.839) 5.406 17.582 ( 0.152 -0.152 -2.173) 2.184 18.620 ( -1.099 1.099 -3.666) 3.982 18.641 ( -0.293 0.293 -1.477) 1.534 19.243 ( -2.252 2.252 -10.160) 10.648 ======================= Grid point 139 (63/96) ======================= q-point: ( 0.52 -0.15 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( -10.353 10.353 10.431) 17.977 2.139 ( -12.936 12.936 1.603) 18.365 2.657 ( 0.331 -0.331 3.547) 3.578 2.730 ( -3.304 3.304 3.309) 5.725 2.762 ( -3.392 3.392 3.916) 6.192 3.008 ( -0.147 0.147 5.367) 5.371 3.056 ( 9.115 -9.115 11.330) 17.163 3.631 ( 4.544 -4.544 -2.102) 6.762 3.897 ( 6.819 -6.819 -3.959) 10.424 4.671 ( -2.200 2.200 2.397) 3.927 4.737 ( -2.874 2.874 -0.368) 4.081 4.843 ( -3.227 3.227 -0.117) 4.565 5.154 ( -2.505 2.505 6.644) 7.530 5.421 ( -0.788 0.788 4.997) 5.120 5.434 ( -1.401 1.401 0.976) 2.208 5.676 ( 1.623 -1.623 -3.287) 4.009 5.748 ( 1.436 -1.436 9.035) 9.260 5.768 ( 2.718 -2.718 -0.749) 3.916 5.856 ( 0.250 -0.250 -4.976) 4.989 5.921 ( 0.177 -0.177 -6.366) 6.371 6.897 ( 4.199 -4.199 21.429) 22.237 6.940 ( 2.076 -2.076 18.827) 19.055 7.407 ( 0.456 -0.456 16.948) 16.960 7.901 ( -2.859 2.859 10.893) 11.619 8.264 ( -0.961 0.961 -21.685) 21.728 8.962 ( 0.432 -0.432 -13.800) 13.813 9.248 ( -5.231 5.231 -11.178) 13.404 9.968 ( 7.922 -7.922 -10.314) 15.228 15.990 ( 1.954 -1.954 4.032) 4.888 16.211 ( -2.516 2.516 -3.733) 5.157 16.705 ( -3.607 3.607 -2.610) 5.730 17.061 ( 6.268 -6.268 -3.243) 9.439 17.549 ( -2.007 2.007 0.549) 2.890 18.476 ( -1.861 1.861 1.696) 3.131 18.656 ( 1.678 -1.678 5.475) 5.967 18.977 ( -5.480 5.480 -8.298) 11.354 ======================= Grid point 141 (64/96) ======================= q-point: ( 0.34 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -0.000 20.132 2.480) 20.284 1.811 ( -0.000 14.503 16.454) 21.933 2.439 ( -0.000 3.550 4.234) 5.526 2.446 ( -0.000 2.928 9.634) 10.070 2.595 ( -0.000 10.519 6.945) 12.605 2.818 ( -0.000 4.774 1.859) 5.123 3.289 ( -0.000 7.010 6.626) 9.646 3.687 ( 0.000 -5.045 -0.615) 5.083 3.757 ( -0.000 14.292 6.604) 15.744 4.616 ( -0.000 -18.969 14.083) 23.625 4.698 ( -0.000 0.306 4.544) 4.555 4.730 ( -0.000 3.782 1.062) 3.929 4.825 ( -0.000 2.405 -0.857) 2.553 5.228 ( -0.000 1.225 -0.658) 1.390 5.265 ( -0.000 1.190 2.232) 2.529 5.331 ( 0.000 -2.809 0.958) 2.967 5.687 ( -0.000 -0.734 3.185) 3.268 5.761 ( -0.000 -0.114 3.649) 3.651 6.068 ( 0.000 -3.177 -3.766) 4.927 6.132 ( 0.000 -1.527 -7.164) 7.325 6.552 ( 0.000 -6.824 -2.800) 7.376 6.561 ( -0.000 -3.171 10.523) 10.991 6.740 ( -0.000 -3.482 4.544) 5.725 7.290 ( -0.000 7.558 19.293) 20.721 8.937 ( 0.000 -2.660 -9.558) 9.921 9.501 ( 0.000 0.048 -9.315) 9.315 9.589 ( 0.000 -0.592 -7.225) 7.250 10.236 ( 0.000 -3.959 -4.292) 5.839 15.937 ( 0.000 -1.712 0.523) 1.790 16.275 ( -0.000 1.004 0.116) 1.011 16.582 ( 0.000 -2.918 -1.055) 3.103 17.187 ( 0.000 -10.126 -3.673) 10.772 17.572 ( -0.000 4.230 -0.433) 4.252 18.517 ( -0.000 6.472 -0.846) 6.527 18.626 ( -0.000 5.130 0.417) 5.147 19.399 ( 0.000 9.680 -8.890) 13.143 ======================= Grid point 142 (65/96) ======================= q-point: ( 0.34 -0.16 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 0.718 13.744 1.153) 13.811 2.166 ( 7.812 13.812 9.343) 18.414 2.327 ( -9.762 2.451 10.977) 14.893 2.539 ( -6.843 -4.939 4.896) 9.757 2.675 ( 3.895 2.619 1.039) 4.807 2.900 ( 1.942 1.624 2.013) 3.234 3.230 ( -16.563 11.831 6.865) 21.481 3.597 ( 0.130 -3.023 -0.138) 3.028 4.131 ( 2.465 -3.737 7.209) 8.486 4.383 ( 12.747 1.834 15.949) 20.499 4.757 ( 0.653 -4.510 0.620) 4.599 4.786 ( -1.094 4.643 -0.442) 4.790 4.826 ( -4.006 2.494 0.516) 4.747 5.203 ( -3.916 4.004 1.320) 5.754 5.264 ( -1.056 0.013 3.483) 3.640 5.445 ( 2.888 4.644 0.848) 5.534 5.632 ( -0.278 3.697 4.425) 5.772 5.803 ( 1.193 -3.063 0.906) 3.410 5.974 ( -1.739 -7.823 -5.148) 9.525 6.029 ( 0.860 -4.656 -3.971) 6.180 6.434 ( 1.461 -4.936 -4.823) 7.055 6.539 ( 3.343 -1.530 11.287) 11.870 6.632 ( -1.075 -5.325 6.920) 8.798 7.397 ( -2.236 5.396 19.862) 20.703 8.895 ( -0.036 -1.291 -7.117) 7.233 9.516 ( 1.268 -0.009 -7.205) 7.316 9.560 ( 0.122 -1.981 -8.671) 8.895 10.193 ( -0.896 0.010 -8.577) 8.624 15.903 ( -3.960 2.644 1.698) 5.055 16.288 ( 3.016 -2.310 -1.563) 4.108 16.592 ( 8.003 -6.433 -0.662) 10.290 17.022 ( -0.608 -4.861 -1.396) 5.094 17.627 ( -0.481 1.913 -0.906) 2.171 18.614 ( -3.457 6.549 -0.904) 7.460 18.697 ( -1.689 3.579 -1.791) 4.344 19.528 ( -1.331 4.764 -7.489) 8.975 ======================= Grid point 147 (66/96) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -0.000 20.857 -0.000) 20.857 1.003 ( -0.000 26.669 -0.000) 26.669 1.790 ( -0.000 40.612 -0.000) 40.612 2.207 ( -0.000 4.559 -0.000) 4.559 2.207 ( -0.000 4.324 -0.000) 4.324 2.691 ( -0.000 5.126 -0.000) 5.126 2.989 ( -0.000 6.752 -0.000) 6.752 3.507 ( -0.000 2.212 -0.000) 2.212 3.799 ( 0.000 -4.536 0.000) 4.536 4.580 ( -0.000 0.801 -0.000) 0.801 4.607 ( -0.000 5.303 -0.000) 5.303 4.771 ( 0.000 -26.105 0.000) 26.105 4.840 ( -0.000 2.622 -0.000) 2.622 5.221 ( 0.000 -0.207 0.000) 0.207 5.281 ( 0.000 -4.573 0.000) 4.573 5.409 ( 0.000 -3.312 0.000) 3.312 5.573 ( -0.000 0.874 -0.000) 0.874 5.655 ( 0.000 -0.258 0.000) 0.258 6.194 ( 0.000 -2.453 0.000) 2.453 6.306 ( -0.000 4.233 -0.000) 4.233 6.480 ( 0.000 -3.749 0.000) 3.749 6.517 ( -0.000 13.799 -0.000) 13.799 6.709 ( 0.000 -2.641 0.000) 2.641 7.012 ( 0.000 -10.366 0.000) 10.366 9.215 ( 0.000 -6.443 0.000) 6.443 9.680 ( -0.000 0.132 -0.000) 0.132 9.701 ( -0.000 0.368 -0.000) 0.368 10.241 ( -0.000 3.866 -0.000) 3.866 16.005 ( 0.000 -5.865 0.000) 5.865 16.254 ( -0.000 0.910 -0.000) 0.910 16.638 ( 0.000 -0.276 0.000) 0.276 17.463 ( -0.000 7.198 -0.000) 7.198 17.543 ( 0.000 -12.809 0.000) 12.809 18.408 ( -0.000 5.181 -0.000) 5.181 18.490 ( -0.000 6.612 -0.000) 6.612 19.517 ( -0.000 5.237 -0.000) 5.237 ======================= Grid point 148 (67/96) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 2.314 20.050 -0.000) 20.183 1.544 ( 3.984 25.145 -0.000) 25.458 2.069 ( -11.686 1.601 0.000) 11.796 2.420 ( 2.293 12.231 -0.000) 12.444 2.526 ( 10.526 7.283 -0.000) 12.800 2.820 ( 3.156 3.860 -0.000) 4.986 2.826 ( -22.202 9.174 -0.000) 24.023 3.697 ( -0.150 -4.979 0.000) 4.981 3.894 ( 17.586 12.933 -0.000) 21.830 4.275 ( 2.458 -26.248 0.000) 26.363 4.640 ( -0.990 7.081 -0.000) 7.150 4.755 ( 4.187 3.301 -0.000) 5.332 4.858 ( -0.891 -0.934 0.000) 1.291 5.111 ( -5.890 2.291 -0.000) 6.320 5.239 ( -1.833 -2.106 0.000) 2.792 5.374 ( -12.491 3.631 0.000) 13.008 5.435 ( 5.376 -1.341 -0.000) 5.541 5.840 ( 10.099 -2.280 -0.000) 10.353 6.165 ( 2.716 -3.623 0.000) 4.528 6.319 ( -1.363 -3.265 0.000) 3.538 6.389 ( -0.787 -5.852 0.000) 5.904 6.631 ( -1.599 -5.259 0.000) 5.497 6.722 ( -5.606 -5.773 0.000) 8.047 6.744 ( -0.889 9.729 -0.000) 9.769 9.100 ( 0.651 -5.481 0.000) 5.519 9.600 ( -4.521 0.700 0.000) 4.575 9.782 ( 4.164 -0.605 -0.000) 4.207 10.312 ( -0.434 3.349 -0.000) 3.377 15.854 ( -6.032 -1.568 0.000) 6.233 16.322 ( 5.256 1.220 -0.000) 5.396 16.717 ( 8.975 -4.442 0.000) 10.014 17.269 ( -1.223 -12.148 0.000) 12.209 17.582 ( 0.033 4.305 -0.000) 4.305 18.481 ( -5.023 7.758 -0.000) 9.242 18.630 ( 0.116 6.237 -0.000) 6.238 19.611 ( -0.518 4.436 -0.000) 4.466 ======================= Grid point 149 (68/96) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -9.576 9.576 -0.000) 13.543 1.905 ( -5.791 5.791 -0.000) 8.189 1.986 ( -8.002 8.002 -0.000) 11.316 2.278 ( -6.330 6.330 -0.000) 8.952 2.742 ( 0.542 -0.542 0.000) 0.766 2.804 ( -10.830 10.830 -0.000) 15.316 2.886 ( 0.394 -0.394 0.000) 0.557 3.642 ( 2.535 -2.535 0.000) 3.586 4.002 ( 15.503 -15.503 0.000) 21.925 4.299 ( -5.498 5.498 -0.000) 7.776 4.707 ( -2.294 2.294 -0.000) 3.244 4.806 ( 4.017 -4.017 0.000) 5.681 4.851 ( 0.934 -0.934 0.000) 1.321 5.110 ( -3.255 3.255 -0.000) 4.603 5.165 ( -0.752 0.752 -0.000) 1.063 5.288 ( -7.874 7.874 -0.000) 11.135 5.492 ( -2.304 2.304 -0.000) 3.258 5.915 ( 5.795 -5.795 0.000) 8.196 6.144 ( 5.018 -5.018 0.000) 7.096 6.160 ( 4.255 -4.255 0.000) 6.017 6.341 ( 0.097 -0.097 0.000) 0.137 6.545 ( 1.959 -1.959 0.000) 2.771 6.651 ( 0.322 -0.322 0.000) 0.455 6.831 ( -4.799 4.799 -0.000) 6.787 9.051 ( 2.993 -2.993 0.000) 4.232 9.561 ( -2.604 2.604 -0.000) 3.682 9.817 ( 2.378 -2.378 0.000) 3.363 10.341 ( -1.870 1.870 -0.000) 2.644 15.775 ( -3.527 3.527 -0.000) 4.989 16.421 ( 4.289 -4.289 0.000) 6.066 16.744 ( 6.238 -6.238 0.000) 8.822 17.128 ( 5.716 -5.716 0.000) 8.084 17.623 ( -1.628 1.628 -0.000) 2.303 18.509 ( -7.586 7.586 -0.000) 10.728 18.695 ( -3.021 3.021 -0.000) 4.273 19.650 ( -2.365 2.365 -0.000) 3.344 ======================= Grid point 160 (69/96) ======================= q-point: (-0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 0.000 0.000 -15.057) 15.057 1.454 ( 0.000 0.000 -15.057) 15.057 2.538 ( -0.000 -0.000 0.142) 0.142 2.748 ( 0.000 0.000 -11.737) 11.737 2.776 ( 0.000 0.000 -5.843) 5.843 2.776 ( 0.000 0.000 -5.843) 5.843 3.299 ( 0.000 0.000 -7.828) 7.828 3.802 ( -0.000 -0.000 2.038) 2.038 4.056 ( 0.000 0.000 -16.066) 16.066 4.602 ( 0.000 0.000 -1.961) 1.961 4.602 ( 0.000 0.000 -1.961) 1.961 4.773 ( 0.000 0.000 -2.473) 2.473 5.304 ( -0.000 -0.000 1.973) 1.973 5.304 ( -0.000 -0.000 1.973) 1.973 5.362 ( 0.000 0.000 -3.772) 3.772 5.694 ( -0.000 -0.000 4.861) 4.861 5.830 ( -0.000 -0.000 0.117) 0.117 5.830 ( -0.000 -0.000 0.117) 0.117 5.881 ( -0.000 -0.000 5.401) 5.401 5.937 ( -0.000 -0.000 6.720) 6.720 7.238 ( 0.000 0.000 -19.102) 19.102 7.238 ( 0.000 0.000 -19.102) 19.102 7.274 ( 0.000 0.000 -20.740) 20.740 7.580 ( 0.000 0.000 -22.462) 22.462 8.201 ( -0.000 -0.000 28.328) 28.328 8.992 ( -0.000 -0.000 15.588) 15.588 8.992 ( -0.000 -0.000 15.588) 15.588 10.434 ( -0.000 -0.000 14.930) 14.930 16.133 ( -0.000 -0.000 1.029) 1.029 16.133 ( -0.000 -0.000 1.029) 1.029 16.479 ( -0.000 -0.000 2.828) 2.828 17.396 ( 0.000 0.000 -2.994) 2.994 17.519 ( -0.000 -0.000 6.710) 6.710 18.428 ( 0.000 0.000 -2.835) 2.835 18.428 ( 0.000 0.000 -2.835) 2.835 18.700 ( 0.000 0.000 -8.507) 8.507 ======================= Grid point 163 (70/96) ======================= q-point: (-0.18 -0.18 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 0.000 0.000 -7.361) 7.361 2.509 ( 0.000 0.000 2.579) 2.579 2.565 ( -0.000 -0.000 -5.736) 5.736 2.783 ( 0.000 0.000 -14.743) 14.743 2.852 ( 0.000 0.000 -4.044) 4.044 2.919 ( 0.000 0.000 -1.139) 1.139 2.927 ( -0.000 -0.000 -6.784) 6.784 3.505 ( 0.000 0.000 2.470) 2.470 3.699 ( 0.000 0.000 11.028) 11.028 4.722 ( 0.000 0.000 -0.735) 0.735 4.820 ( 0.000 0.000 0.672) 0.672 4.942 ( 0.000 0.000 0.629) 0.629 5.207 ( 0.000 0.000 -6.714) 6.714 5.442 ( 0.000 0.000 -6.349) 6.349 5.448 ( 0.000 0.000 -5.810) 5.810 5.661 ( -0.000 -0.000 5.448) 5.448 5.691 ( -0.000 -0.000 2.792) 2.792 5.715 ( 0.000 0.000 -11.980) 11.980 5.844 ( -0.000 -0.000 5.289) 5.289 5.917 ( 0.000 0.000 6.058) 6.058 6.806 ( 0.000 0.000 -22.874) 22.874 6.904 ( 0.000 0.000 -18.588) 18.588 7.390 ( 0.000 0.000 -17.628) 17.628 7.956 ( 0.000 0.000 -8.385) 8.385 8.284 ( 0.000 0.000 21.057) 21.057 8.954 ( 0.000 0.000 12.469) 12.469 9.388 ( -0.000 -0.000 9.057) 9.057 9.775 ( 0.000 0.000 10.981) 10.981 15.951 ( 0.000 0.000 -5.421) 5.421 16.279 ( -0.000 -0.000 5.265) 5.265 16.777 ( 0.000 0.000 2.120) 2.120 16.924 ( 0.000 0.000 2.782) 2.782 17.588 ( 0.000 0.000 -0.093) 0.093 18.553 ( 0.000 0.000 1.013) 1.013 18.584 ( -0.000 -0.000 -6.735) 6.735 19.081 ( 0.000 0.000 9.610) 9.610 ======================= Grid point 167 (71/96) ======================= q-point: (-0.36 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 0.000 5.286 -8.084) 9.659 2.014 ( 0.000 -8.007 -7.701) 11.109 2.584 ( 0.000 -0.720 -1.324) 1.507 2.798 ( -0.000 1.706 2.486) 3.015 2.900 ( 0.000 -0.529 -1.510) 1.600 2.930 ( -0.000 -1.502 1.134) 1.882 3.555 ( 0.000 -0.989 -3.203) 3.352 3.695 ( -0.000 1.617 2.457) 2.942 4.487 ( 0.000 10.456 -7.186) 12.687 4.645 ( -0.000 2.215 1.810) 2.861 4.683 ( 0.000 -3.513 -0.411) 3.537 4.842 ( 0.000 1.484 -1.887) 2.401 5.238 ( -0.000 3.616 -0.987) 3.748 5.346 ( 0.000 -5.589 -5.364) 7.746 5.591 ( -0.000 1.527 3.256) 3.596 5.594 ( 0.000 -3.238 -5.953) 6.777 5.641 ( -0.000 1.678 7.081) 7.277 5.646 ( -0.000 -1.302 3.244) 3.495 5.770 ( -0.000 -0.022 2.115) 2.115 5.820 ( -0.000 -3.381 2.229) 4.049 6.920 ( -0.000 -2.577 33.009) 33.109 7.564 ( -0.000 -0.081 11.727) 11.728 7.571 ( -0.000 -0.712 11.507) 11.529 8.024 ( 0.000 5.667 -15.576) 16.575 8.287 ( 0.000 5.545 -12.820) 13.967 8.713 ( 0.000 -0.046 -9.335) 9.336 8.849 ( 0.000 -10.828 -9.170) 14.189 9.831 ( -0.000 3.429 8.367) 9.043 16.060 ( -0.000 4.220 0.411) 4.240 16.151 ( 0.000 -3.691 -0.321) 3.705 16.415 ( 0.000 -4.476 2.163) 4.972 17.199 ( -0.000 4.714 5.506) 7.249 17.529 ( 0.000 -0.903 -2.696) 2.844 18.546 ( 0.000 1.660 -3.532) 3.903 18.605 ( 0.000 -3.978 -2.180) 4.536 19.063 ( 0.000 1.953 -10.281) 10.465 ======================= Grid point 175 (72/96) ======================= q-point: ( 0.47 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -0.000 13.734 -2.175) 13.905 2.194 ( -0.000 4.675 2.707) 5.402 2.568 ( -0.000 4.603 0.850) 4.681 2.650 ( -0.000 -1.982 7.328) 7.591 2.754 ( -0.000 1.516 5.579) 5.781 2.912 ( -0.000 -0.031 2.037) 2.037 3.513 ( -0.000 4.761 3.843) 6.119 3.611 ( 0.000 -1.973 0.703) 2.095 4.202 ( -0.000 15.054 4.569) 15.732 4.591 ( -0.000 -8.146 9.311) 12.372 4.756 ( 0.000 -2.779 0.395) 2.807 4.788 ( -0.000 4.601 1.750) 4.923 5.022 ( -0.000 1.977 15.460) 15.586 5.242 ( 0.000 3.424 -2.257) 4.101 5.366 ( -0.000 0.455 4.933) 4.954 5.390 ( -0.000 4.462 4.534) 6.361 5.710 ( -0.000 -0.987 1.420) 1.730 5.794 ( 0.000 -0.495 -0.706) 0.862 5.907 ( 0.000 -4.123 -5.386) 6.783 5.913 ( 0.000 -6.188 -6.667) 9.096 6.363 ( 0.000 -9.258 0.881) 9.300 6.815 ( -0.000 -1.327 19.285) 19.331 6.872 ( -0.000 -3.059 16.203) 16.490 7.807 ( -0.000 5.447 18.821) 19.594 8.713 ( 0.000 2.301 -12.565) 12.774 9.276 ( 0.000 -0.050 -13.607) 13.607 9.386 ( 0.000 -2.843 -10.299) 10.685 10.013 ( 0.000 -3.122 -10.438) 10.895 15.962 ( -0.000 2.718 0.780) 2.828 16.257 ( 0.000 -2.969 -0.604) 3.030 16.485 ( 0.000 -5.479 -0.382) 5.492 17.028 ( 0.000 -2.288 0.550) 2.353 17.607 ( 0.000 1.460 -1.407) 2.028 18.602 ( -0.000 5.379 -2.464) 5.917 18.690 ( -0.000 1.935 -1.057) 2.205 19.375 ( 0.000 5.923 -9.217) 10.956 ======================= Grid point 176 (73/96) ======================= q-point: ( 0.47 -0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( -4.494 4.494 -2.461) 6.815 2.243 ( 1.869 -1.869 -4.133) 4.905 2.592 ( -0.636 0.636 6.115) 6.181 2.678 ( 0.552 -0.552 -1.462) 1.657 2.689 ( -6.052 6.052 8.047) 11.747 2.946 ( 2.661 -2.661 2.895) 4.748 3.520 ( -7.359 7.359 2.726) 10.758 3.591 ( -0.151 0.151 2.010) 2.021 4.285 ( -0.031 0.031 13.285) 13.285 4.636 ( 2.526 -2.526 4.012) 5.372 4.668 ( 2.971 -2.971 1.308) 4.400 4.862 ( -3.335 3.335 -1.122) 4.849 5.023 ( -6.838 6.838 12.553) 15.846 5.305 ( -2.691 2.691 1.240) 4.003 5.368 ( -1.304 1.304 5.281) 5.593 5.587 ( -1.799 1.799 3.777) 4.554 5.619 ( 1.756 -1.756 -3.087) 3.962 5.768 ( 1.175 -1.175 -1.529) 2.258 5.802 ( 3.758 -3.758 -0.072) 5.315 5.868 ( 2.597 -2.597 -6.195) 7.202 6.257 ( 5.024 -5.024 -1.117) 7.192 6.789 ( -0.187 0.187 17.933) 17.935 6.843 ( 2.559 -2.559 19.868) 20.195 7.861 ( -2.568 2.568 18.433) 18.788 8.740 ( -2.141 2.141 -9.934) 10.385 9.278 ( 0.111 -0.111 -14.648) 14.648 9.349 ( 3.174 -3.174 -9.901) 10.871 9.983 ( 0.016 -0.016 -11.668) 11.668 16.008 ( -3.819 3.819 1.532) 5.614 16.193 ( 2.260 -2.260 -2.004) 3.773 16.448 ( 7.071 -7.071 -0.035) 10.000 17.007 ( -0.946 0.946 2.499) 2.835 17.621 ( -0.409 0.409 -1.842) 1.931 18.676 ( -2.411 2.411 -2.073) 3.990 18.690 ( -1.610 1.610 -3.457) 4.140 19.434 ( -2.411 2.411 -9.243) 9.851 ======================= Grid point 182 (74/96) ======================= q-point: ( 0.30 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -0.000 18.422 20.607) 27.641 1.519 ( -0.000 23.921 1.519) 23.969 2.319 ( -0.000 6.394 3.247) 7.171 2.352 ( -0.000 5.191 4.032) 6.573 2.465 ( -0.000 15.047 6.053) 16.219 2.792 ( -0.000 4.398 0.843) 4.478 3.181 ( -0.000 8.428 4.110) 9.377 3.659 ( -0.000 13.844 3.238) 14.217 3.696 ( 0.000 -5.612 -0.319) 5.621 4.349 ( 0.000 -27.157 10.002) 28.941 4.661 ( -0.000 6.573 0.851) 6.628 4.713 ( -0.000 4.316 0.589) 4.356 4.859 ( 0.000 1.016 -1.456) 1.775 5.229 ( -0.000 0.885 0.229) 0.915 5.244 ( -0.000 0.955 0.374) 1.026 5.330 ( 0.000 -3.484 -0.444) 3.512 5.623 ( -0.000 0.439 2.942) 2.974 5.683 ( -0.000 -0.453 3.494) 3.524 6.121 ( 0.000 -3.370 -1.677) 3.764 6.263 ( 0.000 -1.529 -6.000) 6.191 6.428 ( -0.000 -4.614 3.720) 5.927 6.612 ( 0.000 -5.324 -2.725) 5.980 6.719 ( 0.000 -3.652 -1.310) 3.880 6.959 ( -0.000 4.423 13.921) 14.606 9.062 ( 0.000 -5.247 -3.569) 6.346 9.637 ( 0.000 0.124 -4.681) 4.682 9.681 ( 0.000 -0.781 -2.508) 2.626 10.296 ( 0.000 1.477 -2.007) 2.492 15.929 ( 0.000 -1.990 0.314) 2.014 16.273 ( -0.000 0.820 0.101) 0.826 16.600 ( 0.000 -3.158 -0.651) 3.225 17.255 ( 0.000 -12.355 -2.904) 12.692 17.579 ( -0.000 4.762 -0.255) 4.769 18.530 ( -0.000 7.456 -0.513) 7.474 18.624 ( -0.000 6.654 -0.106) 6.655 19.552 ( 0.000 6.907 -6.195) 9.278 ======================= Grid point 183 (75/96) ======================= q-point: ( 0.30 -0.20 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -0.858 19.038 15.073) 24.298 1.986 ( 1.843 16.957 1.993) 17.173 2.179 ( -10.531 3.934 5.878) 12.686 2.468 ( -7.476 -5.414 2.128) 9.473 2.657 ( 7.478 4.539 0.757) 8.781 2.873 ( 1.683 1.175 0.835) 2.216 3.126 ( -18.045 14.582 3.523) 23.466 3.600 ( 1.201 -4.385 -0.140) 4.549 3.896 ( 7.569 -23.592 11.759) 27.425 4.240 ( 11.793 18.768 2.239) 22.279 4.748 ( -0.414 -4.351 0.313) 4.382 4.788 ( -1.833 6.169 0.002) 6.435 4.843 ( -2.797 1.536 -1.168) 3.398 5.185 ( -4.614 4.300 0.551) 6.331 5.212 ( -1.509 -0.904 1.760) 2.488 5.439 ( -0.865 4.159 -0.171) 4.251 5.531 ( -0.885 5.401 4.871) 7.327 5.789 ( 5.812 -3.627 0.510) 6.869 6.066 ( 0.855 -5.501 -3.068) 6.356 6.095 ( -1.921 -9.870 -3.461) 10.635 6.368 ( 2.061 -2.589 5.298) 6.246 6.498 ( 1.681 -5.966 -1.048) 6.286 6.610 ( 0.144 -3.905 -2.560) 4.672 7.055 ( -2.389 5.783 14.157) 15.478 8.985 ( 1.203 -3.503 -2.439) 4.435 9.597 ( -2.484 0.759 -2.430) 3.557 9.708 ( 2.744 -1.479 -5.378) 6.216 10.323 ( -0.998 1.927 -4.675) 5.154 15.877 ( -5.006 2.815 0.945) 5.821 16.312 ( 4.328 -1.778 -0.858) 4.757 16.602 ( 7.880 -6.942 -0.302) 10.506 17.052 ( 0.564 -7.343 -1.411) 7.498 17.641 ( -0.703 2.313 -0.488) 2.466 18.629 ( -4.771 7.534 -0.643) 8.941 18.727 ( -1.435 4.557 -1.115) 4.906 19.645 ( -1.466 4.022 -4.311) 6.075 ======================= Grid point 201 (76/96) ======================= q-point: (-0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 0.000 0.000 -12.145) 12.145 1.719 ( 0.000 0.000 -12.145) 12.145 2.542 ( 0.000 0.000 -0.656) 0.656 2.862 ( 0.000 0.000 -3.159) 3.159 2.862 ( 0.000 0.000 -3.159) 3.159 2.867 ( 0.000 0.000 -1.266) 1.266 3.438 ( 0.000 0.000 -6.365) 6.365 3.760 ( -0.000 -0.000 2.342) 2.342 4.374 ( 0.000 0.000 -15.754) 15.754 4.633 ( 0.000 0.000 -1.215) 1.215 4.633 ( 0.000 0.000 -1.215) 1.215 4.820 ( 0.000 0.000 -2.306) 2.306 5.277 ( -0.000 -0.000 0.691) 0.691 5.277 ( -0.000 -0.000 0.691) 0.691 5.448 ( 0.000 0.000 -5.050) 5.050 5.607 ( -0.000 -0.000 3.697) 3.697 5.773 ( -0.000 -0.000 5.323) 5.323 5.801 ( -0.000 -0.000 7.227) 7.227 5.810 ( -0.000 -0.000 1.757) 1.757 5.810 ( -0.000 -0.000 1.757) 1.757 7.563 ( 0.000 0.000 -11.408) 11.408 7.563 ( 0.000 0.000 -11.408) 11.408 7.564 ( -0.000 -0.000 32.416) 32.416 7.708 ( 0.000 0.000 -22.364) 22.364 8.027 ( 0.000 0.000 -18.861) 18.861 8.721 ( -0.000 -0.000 9.912) 9.912 8.721 ( -0.000 -0.000 9.912) 9.912 10.130 ( -0.000 -0.000 15.647) 15.647 16.117 ( -0.000 -0.000 0.548) 0.548 16.117 ( -0.000 -0.000 0.548) 0.548 16.421 ( -0.000 -0.000 3.100) 3.100 17.384 ( -0.000 -0.000 7.045) 7.045 17.457 ( 0.000 0.000 -3.207) 3.207 18.490 ( 0.000 0.000 -3.501) 3.501 18.490 ( 0.000 0.000 -3.501) 3.501 18.880 ( 0.000 0.000 -9.903) 9.903 ======================= Grid point 204 (77/96) ======================= q-point: (-0.23 -0.23 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 0.000 0.000 -5.835) 5.835 2.441 ( 0.000 0.000 4.247) 4.247 2.633 ( -0.000 -0.000 -1.564) 1.564 2.934 ( 0.000 0.000 -3.918) 3.918 2.938 ( 0.000 0.000 -0.649) 0.649 2.983 ( -0.000 -0.000 0.479) 0.479 3.046 ( -0.000 -0.000 -10.492) 10.492 3.471 ( 0.000 0.000 0.918) 0.918 3.487 ( 0.000 0.000 9.138) 9.138 4.732 ( 0.000 0.000 -0.248) 0.248 4.811 ( 0.000 0.000 0.238) 0.238 4.934 ( 0.000 0.000 0.181) 0.181 5.352 ( 0.000 0.000 -8.098) 8.098 5.516 ( 0.000 0.000 8.479) 8.479 5.548 ( 0.000 0.000 -3.955) 3.955 5.554 ( 0.000 0.000 -4.074) 4.074 5.654 ( -0.000 -0.000 0.950) 0.950 5.759 ( 0.000 0.000 2.383) 2.383 5.798 ( 0.000 0.000 5.491) 5.491 5.852 ( 0.000 0.000 -3.009) 3.009 7.329 ( 0.000 0.000 -28.601) 28.601 7.342 ( 0.000 0.000 -24.923) 24.923 7.654 ( 0.000 0.000 -7.834) 7.834 7.833 ( -0.000 -0.000 20.007) 20.007 7.836 ( 0.000 0.000 24.543) 24.543 8.931 ( 0.000 0.000 -9.163) 9.163 9.169 ( -0.000 -0.000 12.894) 12.894 9.603 ( 0.000 0.000 5.361) 5.361 16.060 ( -0.000 -0.000 -5.758) 5.758 16.172 ( -0.000 -0.000 5.687) 5.687 16.745 ( 0.000 0.000 0.955) 0.955 16.891 ( 0.000 0.000 0.743) 0.743 17.590 ( 0.000 0.000 -0.039) 0.039 18.539 ( 0.000 0.000 0.381) 0.381 18.729 ( -0.000 -0.000 -8.101) 8.101 18.897 ( 0.000 0.000 9.123) 9.123 ======================= Grid point 208 (78/96) ======================= q-point: ( 0.60 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 0.000 7.462 -6.142) 9.664 2.140 ( 0.000 -4.630 -5.359) 7.082 2.617 ( 0.000 0.759 -1.951) 2.094 2.714 ( -0.000 -0.371 5.440) 5.453 2.894 ( -0.000 0.806 2.822) 2.935 2.908 ( 0.000 -1.333 0.673) 1.493 3.597 ( 0.000 1.382 -1.181) 1.818 3.645 ( -0.000 1.017 2.631) 2.820 4.517 ( -0.000 9.105 5.051) 10.412 4.621 ( -0.000 1.177 0.651) 1.345 4.683 ( 0.000 -4.154 0.451) 4.179 4.870 ( -0.000 2.520 -1.096) 2.748 5.269 ( -0.000 3.630 -2.161) 4.225 5.335 ( -0.000 -2.297 7.671) 8.007 5.507 ( -0.000 1.543 6.622) 6.799 5.572 ( -0.000 3.823 3.311) 5.057 5.651 ( 0.000 -1.090 -7.382) 7.462 5.710 ( 0.000 -2.495 -4.777) 5.389 5.734 ( 0.000 -1.377 0.557) 1.485 5.774 ( 0.000 -3.814 2.186) 4.396 6.367 ( -0.000 -6.627 20.464) 21.510 7.213 ( -0.000 -0.265 21.551) 21.552 7.220 ( -0.000 -0.931 21.303) 21.323 8.139 ( -0.000 2.367 5.269) 5.777 8.550 ( 0.000 6.666 -13.271) 14.851 8.982 ( 0.000 -0.072 -15.784) 15.784 9.070 ( 0.000 -7.121 -12.609) 14.480 9.801 ( 0.000 0.286 -5.361) 5.369 16.054 ( -0.000 5.001 0.291) 5.009 16.164 ( 0.000 -3.774 -0.949) 3.892 16.378 ( 0.000 -5.992 1.495) 6.176 17.099 ( -0.000 2.621 4.715) 5.395 17.580 ( 0.000 -0.109 -2.500) 2.502 18.618 ( 0.000 2.573 -3.747) 4.545 18.656 ( 0.000 -1.163 -2.944) 3.165 19.265 ( 0.000 2.531 -10.290) 10.597 ======================= Grid point 214 (79/96) ======================= q-point: ( 0.42 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -0.000 17.008 -1.276) 17.056 2.079 ( -0.000 13.216 10.360) 16.793 2.486 ( -0.000 1.383 7.673) 7.796 2.531 ( -0.000 5.861 3.001) 6.585 2.653 ( -0.000 -1.806 4.877) 5.201 2.872 ( -0.000 0.598 1.700) 1.803 3.431 ( -0.000 7.872 4.267) 8.954 3.598 ( 0.000 -3.877 0.585) 3.921 4.094 ( -0.000 1.078 8.425) 8.493 4.222 ( -0.000 -1.350 19.135) 19.183 4.748 ( 0.000 -2.430 0.358) 2.456 4.792 ( -0.000 5.538 -1.113) 5.649 4.896 ( -0.000 5.558 1.228) 5.693 5.267 ( -0.000 1.733 1.326) 2.182 5.301 ( -0.000 1.171 0.197) 1.188 5.331 ( -0.000 5.464 1.915) 5.790 5.675 ( -0.000 -0.614 2.177) 2.262 5.756 ( -0.000 -0.623 3.793) 3.844 5.997 ( 0.000 -4.096 -3.762) 5.561 6.039 ( 0.000 -8.390 -5.962) 10.293 6.420 ( 0.000 -6.226 -4.889) 7.916 6.501 ( -0.000 -3.002 12.429) 12.787 6.643 ( -0.000 -6.306 6.886) 9.337 7.419 ( -0.000 5.719 19.777) 20.588 8.896 ( 0.000 -1.566 -6.339) 6.530 9.502 ( 0.000 0.042 -9.405) 9.405 9.559 ( 0.000 -2.152 -7.237) 7.551 10.202 ( 0.000 -0.259 -8.542) 8.546 15.947 ( -0.000 2.747 0.694) 2.834 16.267 ( 0.000 -1.994 -0.338) 2.022 16.496 ( 0.000 -6.111 -0.660) 6.146 17.032 ( 0.000 -5.681 -0.774) 5.734 17.632 ( -0.000 2.159 -1.053) 2.402 18.646 ( -0.000 6.618 -2.013) 6.918 18.715 ( -0.000 4.006 -1.392) 4.241 19.541 ( 0.000 5.513 -7.563) 9.359 ======================= Grid point 215 (80/96) ======================= q-point: ( 0.42 -0.24 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( -6.526 6.526 -2.015) 9.447 2.309 ( 0.929 -0.929 -2.607) 2.919 2.465 ( -2.252 2.252 6.831) 7.537 2.467 ( -9.692 9.692 14.784) 20.160 2.700 ( 0.154 -0.154 -0.495) 0.540 2.893 ( 2.501 -2.501 2.119) 4.123 3.454 ( -10.967 10.967 3.744) 15.955 3.555 ( 1.322 -1.322 1.601) 2.462 3.886 ( 12.748 -12.748 23.709) 29.785 4.554 ( -2.332 2.332 3.065) 4.503 4.641 ( 3.245 -3.245 1.344) 4.781 4.882 ( -4.007 4.007 -0.922) 5.742 4.918 ( -9.286 9.286 0.765) 13.155 5.275 ( -2.116 2.116 3.345) 4.489 5.288 ( -3.336 3.336 1.353) 4.908 5.536 ( -2.215 2.215 1.590) 3.513 5.683 ( 2.737 -2.737 -2.709) 4.724 5.733 ( 0.178 -0.178 4.479) 4.486 5.821 ( 5.280 -5.280 -2.160) 7.774 5.958 ( 2.969 -2.969 -3.396) 5.400 6.361 ( 2.518 -2.518 -6.113) 7.074 6.509 ( 2.958 -2.958 13.896) 14.513 6.532 ( 3.373 -3.373 7.281) 8.704 7.476 ( -2.806 2.806 19.691) 20.087 8.880 ( 0.387 -0.387 -4.597) 4.629 9.514 ( 0.527 -0.527 -6.941) 6.981 9.525 ( 1.076 -1.076 -10.390) 10.501 10.201 ( -0.586 0.586 -9.979) 10.013 15.980 ( -4.762 4.762 1.249) 6.850 16.231 ( 2.661 -2.661 -1.802) 4.172 16.452 ( 7.634 -7.634 -0.244) 10.799 16.973 ( 0.837 -0.837 1.035) 1.573 17.652 ( -0.806 0.806 -1.334) 1.755 18.717 ( -3.846 3.846 -1.995) 5.794 18.751 ( -2.038 2.038 -2.744) 3.980 19.596 ( -2.355 2.355 -7.157) 7.894 ======================= Grid point 221 (81/96) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -0.000 22.158 -0.000) 22.158 1.504 ( -0.000 25.269 -0.000) 25.269 2.297 ( -0.000 4.893 -0.000) 4.893 2.308 ( -0.000 5.868 -0.000) 5.868 2.394 ( -0.000 19.457 -0.000) 19.457 2.784 ( -0.000 4.253 -0.000) 4.253 3.139 ( -0.000 8.956 -0.000) 8.956 3.629 ( -0.000 13.400 -0.000) 13.400 3.699 ( 0.000 -5.816 0.000) 5.816 4.251 ( 0.000 -28.122 0.000) 28.122 4.654 ( -0.000 6.755 -0.000) 6.755 4.707 ( -0.000 4.491 -0.000) 4.491 4.873 ( -0.000 1.067 -0.000) 1.067 5.227 ( -0.000 0.546 -0.000) 0.546 5.241 ( -0.000 0.593 -0.000) 0.593 5.335 ( 0.000 -3.590 0.000) 3.590 5.591 ( -0.000 0.955 -0.000) 0.955 5.646 ( 0.000 -0.537 0.000) 0.537 6.136 ( 0.000 -3.532 0.000) 3.532 6.334 ( 0.000 -1.870 0.000) 1.870 6.395 ( 0.000 -5.033 0.000) 5.033 6.642 ( 0.000 -4.870 0.000) 4.870 6.753 ( -0.000 10.777 -0.000) 10.777 6.792 ( 0.000 -11.524 0.000) 11.524 9.093 ( 0.000 -6.099 0.000) 6.099 9.683 ( -0.000 0.151 -0.000) 0.151 9.703 ( 0.000 -0.162 0.000) 0.162 10.316 ( -0.000 3.763 -0.000) 3.763 15.926 ( 0.000 -2.088 0.000) 2.088 16.272 ( -0.000 0.713 -0.000) 0.713 16.606 ( 0.000 -3.226 0.000) 3.226 17.286 ( 0.000 -13.353 0.000) 13.353 17.581 ( -0.000 4.940 -0.000) 4.940 18.535 ( -0.000 7.801 -0.000) 7.801 18.626 ( -0.000 7.153 -0.000) 7.153 19.617 ( -0.000 5.036 -0.000) 5.036 ======================= Grid point 222 (82/96) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -2.511 21.123 -0.000) 21.271 1.985 ( 3.308 20.070 -0.000) 20.341 2.109 ( -14.430 2.585 0.000) 14.660 2.449 ( -7.285 -4.831 0.000) 8.741 2.649 ( 9.276 5.139 -0.000) 10.605 2.865 ( 1.521 1.166 -0.000) 1.916 3.092 ( -18.228 15.699 -0.000) 24.056 3.601 ( 1.622 -4.882 0.000) 5.144 3.775 ( 7.752 -25.469 0.000) 26.623 4.221 ( 12.511 19.555 -0.000) 23.215 4.745 ( -0.729 -4.215 0.000) 4.278 4.788 ( -1.797 6.445 -0.000) 6.691 4.856 ( -2.783 1.375 -0.000) 3.104 5.180 ( -4.621 4.462 -0.000) 6.424 5.196 ( -1.826 -1.366 0.000) 2.280 5.450 ( -8.880 4.273 -0.000) 9.855 5.471 ( 5.616 5.140 -0.000) 7.613 5.784 ( 7.796 -3.499 0.000) 8.545 6.090 ( 2.583 -4.001 0.000) 4.762 6.138 ( -3.888 -12.635 0.000) 13.220 6.326 ( 1.585 -2.919 0.000) 3.321 6.505 ( 1.965 -7.311 0.000) 7.570 6.645 ( 0.241 -2.987 0.000) 2.997 6.902 ( -2.504 6.675 -0.000) 7.129 9.006 ( 1.655 -4.199 0.000) 4.513 9.621 ( -3.497 1.404 -0.000) 3.769 9.761 ( 3.376 -1.493 0.000) 3.691 10.370 ( -1.074 2.608 -0.000) 2.821 15.867 ( -5.357 2.877 -0.000) 6.080 16.321 ( 4.823 -1.556 -0.000) 5.068 16.604 ( 7.735 -7.140 0.000) 10.527 17.067 ( 1.035 -8.304 0.000) 8.368 17.646 ( -0.778 2.445 -0.000) 2.566 18.636 ( -5.156 7.886 -0.000) 9.422 18.738 ( -1.404 4.856 -0.000) 5.055 19.689 ( -1.544 3.617 -0.000) 3.933 ======================= Grid point 240 (83/96) ======================= q-point: (-0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 0.000 0.000 -9.395) 9.395 1.929 ( 0.000 0.000 -9.395) 9.395 2.566 ( 0.000 0.000 -1.803) 1.803 2.828 ( -0.000 -0.000 4.554) 4.554 2.903 ( 0.000 0.000 -1.001) 1.001 2.903 ( 0.000 0.000 -1.001) 1.001 3.544 ( 0.000 0.000 -4.449) 4.449 3.711 ( -0.000 -0.000 2.654) 2.654 4.619 ( 0.000 0.000 -7.628) 7.628 4.646 ( 0.000 0.000 -0.091) 0.091 4.646 ( 0.000 0.000 -0.091) 0.091 4.862 ( 0.000 0.000 -1.980) 1.980 5.279 ( 0.000 0.000 -0.903) 0.903 5.279 ( 0.000 0.000 -0.903) 0.903 5.556 ( 0.000 0.000 -5.926) 5.926 5.572 ( 0.000 0.000 -0.847) 0.847 5.659 ( -0.000 -0.000 7.209) 7.209 5.682 ( -0.000 -0.000 3.819) 3.819 5.769 ( -0.000 -0.000 2.241) 2.241 5.769 ( -0.000 -0.000 2.241) 2.241 6.895 ( -0.000 -0.000 34.556) 34.556 7.563 ( -0.000 -0.000 11.747) 11.747 7.563 ( -0.000 -0.000 11.747) 11.747 8.078 ( 0.000 0.000 -13.545) 13.545 8.372 ( 0.000 0.000 -15.723) 15.723 8.713 ( 0.000 0.000 -9.288) 9.288 8.713 ( 0.000 0.000 -9.288) 9.288 9.866 ( -0.000 -0.000 9.869) 9.869 16.113 ( 0.000 0.000 -0.180) 0.180 16.113 ( 0.000 0.000 -0.180) 0.180 16.359 ( -0.000 -0.000 3.184) 3.184 17.249 ( -0.000 -0.000 6.701) 6.701 17.519 ( 0.000 0.000 -3.155) 3.155 18.563 ( 0.000 0.000 -3.995) 3.995 18.563 ( 0.000 0.000 -3.995) 3.995 19.082 ( 0.000 0.000 -10.631) 10.631 ======================= Grid point 251 (84/96) ======================= q-point: ( 0.55 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -0.000 9.029 -4.541) 10.106 2.224 ( 0.000 -0.905 -3.302) 3.423 2.604 ( -0.000 -1.356 5.622) 5.783 2.653 ( -0.000 3.456 -1.439) 3.743 2.810 ( -0.000 3.209 6.071) 6.867 2.876 ( -0.000 -2.752 2.384) 3.641 3.593 ( -0.000 0.230 2.660) 2.670 3.604 ( -0.000 3.982 0.436) 4.005 4.269 ( -0.000 -5.562 21.685) 22.387 4.573 ( -0.000 3.898 3.839) 5.470 4.669 ( 0.000 -5.134 0.882) 5.209 4.891 ( -0.000 4.780 -1.211) 4.931 5.150 ( -0.000 11.951 7.849) 14.298 5.316 ( 0.000 3.720 -2.343) 4.396 5.388 ( -0.000 1.394 5.400) 5.577 5.502 ( -0.000 6.645 3.147) 7.353 5.695 ( -0.000 -0.563 1.605) 1.701 5.746 ( 0.000 -6.977 -0.211) 6.980 5.772 ( 0.000 -6.429 -2.378) 6.855 5.828 ( 0.000 -3.717 -5.365) 6.527 6.207 ( 0.000 -6.196 -2.820) 6.808 6.794 ( -0.000 -0.813 20.338) 20.354 6.814 ( -0.000 -2.656 19.184) 19.367 7.885 ( -0.000 2.733 18.242) 18.445 8.764 ( 0.000 2.613 -8.341) 8.741 9.275 ( 0.000 -0.029 -13.681) 13.682 9.316 ( 0.000 -3.679 -12.014) 12.564 9.985 ( 0.000 -0.363 -11.750) 11.756 16.047 ( -0.000 5.962 0.391) 5.974 16.187 ( 0.000 -3.532 -1.314) 3.768 16.358 ( 0.000 -7.451 0.576) 7.473 17.019 ( -0.000 0.603 3.373) 3.426 17.625 ( 0.000 0.488 -2.085) 2.141 18.689 ( 0.000 3.402 -3.547) 4.915 18.716 ( 0.000 0.788 -3.126) 3.223 19.457 ( 0.000 2.758 -9.267) 9.669 ======================= Grid point 257 (85/96) ======================= q-point: ( 0.38 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -0.000 20.800 15.536) 25.961 1.940 ( -0.000 19.301 -0.570) 19.309 2.398 ( -0.000 2.846 1.779) 3.356 2.462 ( -0.000 6.047 3.466) 6.970 2.564 ( -0.000 -2.487 3.955) 4.672 2.850 ( -0.000 1.566 0.601) 1.677 3.360 ( -0.000 10.346 2.680) 10.687 3.589 ( 0.000 -5.315 0.371) 5.328 3.822 ( 0.000 -27.682 12.083) 30.204 4.063 ( -0.000 24.900 3.205) 25.105 4.743 ( 0.000 -2.085 0.176) 2.092 4.806 ( -0.000 7.394 -0.318) 7.401 4.898 ( -0.000 4.252 -0.734) 4.315 5.227 ( -0.000 -0.987 1.591) 1.872 5.307 ( -0.000 5.572 0.679) 5.613 5.319 ( -0.000 2.914 -0.933) 3.060 5.630 ( -0.000 0.329 2.042) 2.068 5.675 ( -0.000 -0.455 3.702) 3.729 6.050 ( 0.000 -3.945 -1.604) 4.258 6.151 ( 0.000 -10.450 -5.254) 11.696 6.335 ( -0.000 -4.829 4.885) 6.869 6.480 ( 0.000 -8.136 -0.659) 8.162 6.608 ( 0.000 -5.491 -2.246) 5.932 7.078 ( -0.000 6.135 14.093) 15.370 8.973 ( 0.000 -3.917 -1.976) 4.387 9.640 ( 0.000 0.107 -4.730) 4.732 9.664 ( 0.000 -0.963 -3.481) 3.611 10.333 ( 0.000 2.037 -4.720) 5.141 15.936 ( -0.000 2.743 0.413) 2.774 16.270 ( 0.000 -1.234 -0.094) 1.237 16.508 ( 0.000 -6.419 -0.491) 6.437 17.051 ( 0.000 -8.358 -0.988) 8.416 17.647 ( -0.000 2.571 -0.563) 2.632 18.678 ( -0.000 7.437 -1.142) 7.524 18.740 ( -0.000 5.172 -0.972) 5.262 19.660 ( 0.000 4.543 -4.399) 6.324 ======================= Grid point 258 (86/96) ======================= q-point: ( 0.38 -0.29 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -13.556 13.556 15.488) 24.646 2.159 ( -7.657 7.657 -2.008) 11.013 2.335 ( -4.486 4.486 6.047) 8.764 2.346 ( 0.144 -0.144 -1.261) 1.277 2.697 ( 1.613 -1.613 0.573) 2.352 2.872 ( 1.122 -1.122 0.201) 1.599 3.387 ( -8.661 8.661 3.050) 12.622 3.503 ( 12.517 -12.517 13.534) 22.283 3.530 ( 2.701 -2.701 0.955) 3.938 4.516 ( -3.249 3.249 1.122) 4.730 4.620 ( 3.399 -3.399 0.817) 4.876 4.897 ( -4.516 4.516 -0.545) 6.410 4.925 ( -8.080 8.080 -0.757) 11.452 5.218 ( -1.089 1.089 2.032) 2.550 5.276 ( -5.101 5.101 0.293) 7.220 5.522 ( -2.897 2.897 -0.115) 4.099 5.630 ( -1.401 1.401 5.110) 5.481 5.709 ( 3.745 -3.745 -0.251) 5.302 5.884 ( 5.918 -5.918 -3.593) 9.108 6.007 ( 2.825 -2.825 -1.646) 4.320 6.315 ( 3.307 -3.307 5.985) 7.595 6.376 ( 6.074 -6.074 1.834) 8.784 6.549 ( 2.162 -2.162 -4.700) 5.607 7.140 ( -3.052 3.052 13.562) 14.232 8.933 ( 1.824 -1.824 -1.280) 2.880 9.617 ( -1.246 1.246 -3.593) 4.001 9.677 ( 1.721 -1.721 -5.200) 5.741 10.354 ( -1.181 1.181 -5.483) 5.732 15.961 ( -5.318 5.318 0.712) 7.554 16.260 ( 2.865 -2.865 -1.085) 4.195 16.456 ( 7.711 -7.711 -0.140) 10.906 16.963 ( 2.343 -2.343 0.151) 3.317 17.672 ( -1.040 1.040 -0.700) 1.629 18.750 ( -4.646 4.646 -1.232) 6.684 18.793 ( -2.330 2.330 -1.532) 3.635 19.706 ( -2.202 2.202 -3.945) 5.026 ======================= Grid point 283 (87/96) ======================= q-point: (-0.32 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 0.000 0.000 -7.052) 7.052 2.088 ( 0.000 0.000 -7.052) 7.052 2.613 ( 0.000 0.000 -3.063) 3.063 2.716 ( -0.000 -0.000 6.406) 6.406 2.900 ( -0.000 -0.000 1.386) 1.386 2.900 ( -0.000 -0.000 1.386) 1.386 3.613 ( 0.000 0.000 -2.687) 2.687 3.656 ( -0.000 -0.000 3.009) 3.009 4.601 ( -0.000 -0.000 10.676) 10.676 4.637 ( -0.000 -0.000 1.011) 1.011 4.637 ( -0.000 -0.000 1.011) 1.011 4.899 ( 0.000 0.000 -1.862) 1.862 5.310 ( 0.000 0.000 -2.164) 2.164 5.310 ( 0.000 0.000 -2.164) 2.164 5.523 ( -0.000 -0.000 6.672) 6.672 5.628 ( -0.000 -0.000 1.713) 1.713 5.639 ( 0.000 0.000 -3.844) 3.844 5.674 ( 0.000 0.000 -6.069) 6.069 5.726 ( -0.000 -0.000 2.101) 2.101 5.726 ( -0.000 -0.000 2.101) 2.101 6.297 ( -0.000 -0.000 23.387) 23.387 7.210 ( -0.000 -0.000 21.725) 21.725 7.210 ( -0.000 -0.000 21.725) 21.725 8.162 ( -0.000 -0.000 5.526) 5.526 8.631 ( 0.000 0.000 -10.780) 10.780 8.981 ( 0.000 0.000 -15.796) 15.796 8.981 ( 0.000 0.000 -15.796) 15.796 9.807 ( 0.000 0.000 -4.230) 4.230 16.125 ( 0.000 0.000 -0.955) 0.955 16.125 ( 0.000 0.000 -0.955) 0.955 16.298 ( -0.000 -0.000 3.047) 3.047 17.127 ( -0.000 -0.000 5.750) 5.750 17.578 ( 0.000 0.000 -2.854) 2.854 18.643 ( 0.000 0.000 -4.184) 4.184 18.643 ( 0.000 0.000 -4.184) 4.184 19.289 ( 0.000 0.000 -10.482) 10.482 ======================= Grid point 294 (88/96) ======================= q-point: ( 0.51 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( -0.000 10.099 -3.085) 10.560 2.267 ( -0.000 4.597 -0.732) 4.655 2.494 ( -0.000 0.345 5.962) 5.972 2.648 ( -0.000 5.897 2.608) 6.448 2.662 ( -0.000 4.293 8.536) 9.555 2.840 ( 0.000 -3.603 0.471) 3.634 3.542 ( -0.000 -1.384 2.416) 2.784 3.587 ( -0.000 7.204 1.184) 7.301 3.746 ( -0.000 -18.014 28.030) 33.320 4.501 ( -0.000 9.689 3.284) 10.231 4.652 ( 0.000 -6.266 0.783) 6.315 4.917 ( -0.000 5.818 -1.315) 5.965 5.067 ( -0.000 14.649 1.663) 14.743 5.290 ( -0.000 1.402 3.899) 4.143 5.364 ( -0.000 3.635 -1.863) 4.085 5.458 ( -0.000 6.786 1.462) 6.941 5.664 ( -0.000 -0.450 1.575) 1.638 5.726 ( -0.000 -2.807 2.673) 3.876 5.814 ( 0.000 -14.343 -3.165) 14.688 5.919 ( 0.000 -3.653 -3.910) 5.351 6.340 ( 0.000 -1.840 -7.071) 7.307 6.453 ( -0.000 -1.855 14.094) 14.216 6.514 ( -0.000 -6.558 10.034) 11.987 7.503 ( -0.000 2.987 19.606) 19.832 8.877 ( 0.000 -0.544 -3.520) 3.561 9.502 ( 0.000 0.024 -9.470) 9.470 9.520 ( 0.000 -1.702 -8.674) 8.840 10.208 ( 0.000 0.497 -10.287) 10.299 16.038 ( -0.000 6.588 0.505) 6.607 16.212 ( 0.000 -2.978 -1.214) 3.215 16.355 ( 0.000 -8.364 -0.158) 8.366 16.968 ( -0.000 -1.415 1.882) 2.354 17.660 ( 0.000 0.898 -1.492) 1.742 18.752 ( 0.000 4.080 -2.826) 4.963 18.773 ( 0.000 2.016 -2.653) 3.332 19.618 ( 0.000 2.666 -7.108) 7.592 ======================= Grid point 300 (89/96) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -0.000 23.782 -0.000) 23.782 1.945 ( -0.000 20.138 -0.000) 20.138 2.386 ( -0.000 4.186 -0.000) 4.186 2.424 ( -0.000 5.928 -0.000) 5.928 2.521 ( 0.000 -2.840 0.000) 2.840 2.845 ( -0.000 2.115 -0.000) 2.115 3.333 ( -0.000 11.259 -0.000) 11.259 3.585 ( 0.000 -5.864 0.000) 5.864 3.704 ( 0.000 -28.845 0.000) 28.845 4.032 ( -0.000 25.261 -0.000) 25.261 4.741 ( 0.000 -1.929 0.000) 1.929 4.809 ( -0.000 8.205 -0.000) 8.205 4.907 ( -0.000 3.690 -0.000) 3.690 5.212 ( 0.000 -1.499 0.000) 1.499 5.301 ( -0.000 5.574 -0.000) 5.574 5.329 ( -0.000 2.991 -0.000) 2.991 5.608 ( -0.000 0.785 -0.000) 0.785 5.636 ( 0.000 -0.526 0.000) 0.526 6.064 ( 0.000 -3.880 0.000) 3.880 6.212 ( 0.000 -11.272 0.000) 11.272 6.292 ( 0.000 -5.562 0.000) 5.562 6.483 ( 0.000 -10.738 0.000) 10.738 6.643 ( 0.000 -4.326 0.000) 4.326 6.926 ( -0.000 7.247 -0.000) 7.247 8.990 ( 0.000 -4.580 0.000) 4.580 9.686 ( -0.000 0.131 -0.000) 0.131 9.697 ( 0.000 -0.353 0.000) 0.353 10.380 ( -0.000 2.834 -0.000) 2.834 15.932 ( -0.000 2.736 -0.000) 2.736 16.271 ( 0.000 -0.955 0.000) 0.955 16.513 ( 0.000 -6.504 0.000) 6.504 17.062 ( 0.000 -9.402 0.000) 9.402 17.653 ( -0.000 2.706 -0.000) 2.706 18.689 ( -0.000 7.725 -0.000) 7.725 18.750 ( -0.000 5.534 -0.000) 5.534 19.704 ( -0.000 4.006 -0.000) 4.006 ======================= Grid point 301 (90/96) ======================= q-point: ( 0.33 -0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( -15.217 15.217 -0.000) 21.519 2.189 ( -8.302 8.302 -0.000) 11.740 2.261 ( -5.162 5.162 -0.000) 7.301 2.359 ( -0.078 0.078 -0.000) 0.110 2.689 ( 2.544 -2.544 0.000) 3.597 2.872 ( 0.232 -0.232 0.000) 0.329 3.338 ( 18.443 -18.443 0.000) 26.082 3.389 ( -14.390 14.390 -0.000) 20.350 3.520 ( 3.284 -3.284 0.000) 4.645 4.505 ( -3.198 3.198 -0.000) 4.523 4.611 ( 3.440 -3.440 0.000) 4.864 4.902 ( -4.704 4.704 -0.000) 6.652 4.934 ( -7.632 7.632 -0.000) 10.794 5.198 ( -1.002 1.002 -0.000) 1.417 5.273 ( -5.411 5.411 -0.000) 7.653 5.535 ( -4.593 4.593 -0.000) 6.495 5.565 ( -0.501 0.501 -0.000) 0.708 5.709 ( 4.238 -4.238 0.000) 5.993 5.925 ( 5.895 -5.895 0.000) 8.337 6.023 ( 2.787 -2.787 0.000) 3.941 6.262 ( 3.738 -3.738 0.000) 5.286 6.358 ( 7.471 -7.471 0.000) 10.566 6.600 ( 1.617 -1.617 0.000) 2.287 6.998 ( -3.345 3.345 -0.000) 4.730 8.944 ( 2.229 -2.229 0.000) 3.152 9.652 ( -1.829 1.829 -0.000) 2.587 9.727 ( 1.926 -1.926 0.000) 2.723 10.408 ( -1.399 1.399 -0.000) 1.979 15.954 ( -5.498 5.498 -0.000) 7.776 16.271 ( 2.927 -2.927 0.000) 4.140 16.457 ( 7.668 -7.668 0.000) 10.844 16.962 ( 2.952 -2.952 0.000) 4.175 17.679 ( -1.117 1.117 -0.000) 1.580 18.762 ( -4.896 4.896 -0.000) 6.924 18.809 ( -2.435 2.435 -0.000) 3.444 19.745 ( -2.122 2.122 -0.000) 3.001 ======================= Grid point 328 (91/96) ======================= q-point: ( 0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 0.000 0.000 -5.085) 5.085 2.206 ( 0.000 0.000 -5.085) 5.085 2.596 ( -0.000 -0.000 5.601) 5.601 2.683 ( 0.000 0.000 -4.044) 4.044 2.845 ( -0.000 -0.000 4.228) 4.228 2.845 ( -0.000 -0.000 4.228) 4.228 3.594 ( -0.000 -0.000 3.335) 3.335 3.652 ( 0.000 0.000 -1.394) 1.394 4.199 ( -0.000 -0.000 29.418) 29.418 4.610 ( -0.000 -0.000 1.665) 1.665 4.610 ( -0.000 -0.000 1.665) 1.665 4.935 ( 0.000 0.000 -1.821) 1.821 5.358 ( 0.000 0.000 -2.560) 2.560 5.358 ( 0.000 0.000 -2.560) 2.560 5.403 ( -0.000 -0.000 5.618) 5.618 5.575 ( -0.000 -0.000 9.325) 9.325 5.618 ( 0.000 0.000 -0.715) 0.715 5.689 ( -0.000 -0.000 1.706) 1.706 5.689 ( -0.000 -0.000 1.706) 1.706 5.787 ( 0.000 0.000 -5.386) 5.386 6.147 ( 0.000 0.000 -6.234) 6.234 6.786 ( -0.000 -0.000 20.731) 20.731 6.786 ( -0.000 -0.000 20.731) 20.731 7.911 ( -0.000 -0.000 18.037) 18.037 8.794 ( 0.000 0.000 -6.006) 6.006 9.275 ( 0.000 0.000 -13.709) 13.709 9.275 ( 0.000 0.000 -13.709) 13.709 9.984 ( 0.000 0.000 -11.945) 11.945 16.149 ( 0.000 0.000 -1.491) 1.491 16.149 ( 0.000 0.000 -1.491) 1.491 16.242 ( -0.000 -0.000 2.646) 2.646 17.028 ( -0.000 -0.000 4.378) 4.378 17.629 ( 0.000 0.000 -2.338) 2.338 18.723 ( 0.000 0.000 -3.927) 3.927 18.723 ( 0.000 0.000 -3.927) 3.927 19.483 ( 0.000 0.000 -9.297) 9.297 ======================= Grid point 342 (92/96) ======================= q-point: ( 0.46 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( -0.000 19.859 8.102) 21.448 2.233 ( -0.000 10.786 -1.642) 10.911 2.406 ( 0.000 -1.972 1.163) 2.290 2.519 ( -0.000 0.729 5.517) 5.565 2.570 ( -0.000 4.704 4.226) 6.324 2.854 ( 0.000 -0.916 -1.177) 1.491 3.304 ( -0.000 -25.907 15.551) 30.215 3.503 ( 0.000 -3.142 1.549) 3.503 3.565 ( -0.000 9.864 0.923) 9.908 4.450 ( -0.000 12.448 1.830) 12.582 4.640 ( 0.000 -7.175 0.391) 7.186 4.938 ( -0.000 5.903 -0.812) 5.959 5.055 ( -0.000 13.366 0.044) 13.366 5.231 ( -0.000 1.145 2.095) 2.388 5.393 ( -0.000 3.766 -1.009) 3.899 5.442 ( -0.000 7.072 0.330) 7.080 5.635 ( -0.000 0.112 1.323) 1.328 5.662 ( -0.000 -1.149 3.163) 3.366 5.889 ( 0.000 -15.101 -3.896) 15.595 5.977 ( 0.000 -3.380 -1.905) 3.880 6.255 ( -0.000 -3.238 6.330) 7.110 6.320 ( 0.000 -8.150 4.096) 9.122 6.529 ( 0.000 -2.765 -5.284) 5.964 7.170 ( -0.000 3.277 13.387) 13.782 8.916 ( 0.000 -2.035 -0.844) 2.203 9.641 ( 0.000 0.062 -4.767) 4.767 9.648 ( 0.000 -0.616 -4.414) 4.457 10.366 ( 0.000 1.239 -5.676) 5.810 16.029 ( -0.000 6.784 0.368) 6.794 16.231 ( 0.000 -2.347 -0.701) 2.450 16.360 ( 0.000 -8.694 -0.317) 8.700 16.944 ( 0.000 -3.100 0.721) 3.183 17.682 ( 0.000 1.136 -0.777) 1.376 18.796 ( -0.000 4.532 -1.583) 4.800 18.815 ( -0.000 2.663 -1.539) 3.075 19.727 ( 0.000 2.423 -3.891) 4.584 ======================= Grid point 375 (93/96) ======================= q-point: ( 0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 0.000 0.000 -3.371) 3.371 2.288 ( 0.000 0.000 -3.371) 3.371 2.505 ( -0.000 -0.000 3.613) 3.613 2.739 ( -0.000 -0.000 6.337) 6.337 2.739 ( -0.000 -0.000 6.337) 6.337 2.766 ( 0.000 0.000 -4.223) 4.223 3.528 ( -0.000 -0.000 3.326) 3.326 3.545 ( -0.000 -0.000 34.952) 34.952 3.670 ( 0.000 0.000 -0.606) 0.606 4.577 ( -0.000 -0.000 1.601) 1.601 4.577 ( -0.000 -0.000 1.601) 1.601 4.968 ( 0.000 0.000 -1.535) 1.535 5.307 ( -0.000 -0.000 4.076) 4.076 5.404 ( 0.000 0.000 -2.029) 2.029 5.404 ( 0.000 0.000 -2.029) 2.029 5.416 ( -0.000 -0.000 6.064) 6.064 5.655 ( 0.000 0.000 -3.060) 3.060 5.659 ( -0.000 -0.000 1.373) 1.373 5.659 ( -0.000 -0.000 1.373) 1.373 5.879 ( 0.000 0.000 -3.995) 3.995 6.335 ( 0.000 0.000 -10.328) 10.328 6.435 ( -0.000 -0.000 14.758) 14.758 6.435 ( -0.000 -0.000 14.758) 14.758 7.532 ( -0.000 -0.000 19.509) 19.509 8.872 ( 0.000 0.000 -2.334) 2.334 9.502 ( 0.000 0.000 -9.494) 9.494 9.502 ( 0.000 0.000 -9.494) 9.494 10.213 ( 0.000 0.000 -10.698) 10.698 16.179 ( 0.000 0.000 -1.525) 1.525 16.179 ( 0.000 0.000 -1.525) 1.525 16.197 ( -0.000 -0.000 1.967) 1.967 16.958 ( -0.000 -0.000 2.844) 2.844 17.668 ( 0.000 0.000 -1.654) 1.654 18.793 ( 0.000 0.000 -3.113) 3.113 18.793 ( 0.000 0.000 -3.113) 3.113 19.644 ( 0.000 0.000 -7.023) 7.023 ======================= Grid point 389 (94/96) ======================= q-point: ( 0.42 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -0.000 25.141 -0.000) 25.141 2.249 ( -0.000 11.082 -0.000) 11.082 2.417 ( 0.000 -5.668 0.000) 5.668 2.452 ( -0.000 2.643 -0.000) 2.643 2.523 ( -0.000 4.045 -0.000) 4.045 2.867 ( -0.000 0.379 -0.000) 0.379 3.155 ( 0.000 -28.280 0.000) 28.280 3.487 ( 0.000 -4.000 0.000) 4.000 3.555 ( -0.000 10.923 -0.000) 10.923 4.432 ( -0.000 13.301 -0.000) 13.301 4.636 ( 0.000 -7.520 0.000) 7.520 4.946 ( -0.000 5.894 -0.000) 5.894 5.055 ( -0.000 12.729 -0.000) 12.729 5.210 ( -0.000 1.063 -0.000) 1.063 5.403 ( -0.000 3.776 -0.000) 3.776 5.440 ( -0.000 7.278 -0.000) 7.278 5.620 ( -0.000 0.438 -0.000) 0.438 5.628 ( 0.000 -0.321 0.000) 0.321 5.934 ( 0.000 -15.607 0.000) 15.607 5.994 ( 0.000 -3.127 0.000) 3.127 6.196 ( 0.000 -3.988 0.000) 3.988 6.280 ( 0.000 -10.121 0.000) 10.121 6.585 ( 0.000 -1.965 0.000) 1.965 7.030 ( -0.000 3.612 -0.000) 3.612 8.922 ( 0.000 -2.418 0.000) 2.418 9.688 ( -0.000 0.075 -0.000) 0.075 9.691 ( 0.000 -0.257 0.000) 0.257 10.422 ( -0.000 1.498 -0.000) 1.498 16.026 ( -0.000 6.805 -0.000) 6.805 16.238 ( 0.000 -2.063 0.000) 2.063 16.364 ( 0.000 -8.752 0.000) 8.752 16.937 ( 0.000 -3.782 0.000) 3.782 17.690 ( -0.000 1.214 -0.000) 1.214 18.812 ( -0.000 4.692 -0.000) 4.692 18.831 ( -0.000 2.858 -0.000) 2.858 19.766 ( -0.000 2.296 -0.000) 2.296 ======================= Grid point 422 (95/96) ======================= q-point: ( 0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 0.000 0.000 -1.803) 1.803 2.338 ( 0.000 0.000 -1.803) 1.803 2.455 ( -0.000 -0.000 1.623) 1.623 2.620 ( -0.000 -0.000 5.223) 5.223 2.620 ( -0.000 -0.000 5.223) 5.223 2.838 ( 0.000 0.000 -2.948) 2.948 2.941 ( -0.000 -0.000 24.407) 24.407 3.471 ( -0.000 -0.000 2.349) 2.349 3.678 ( 0.000 0.000 -0.202) 0.202 4.552 ( -0.000 -0.000 0.920) 0.920 4.552 ( -0.000 -0.000 0.920) 0.920 4.992 ( 0.000 0.000 -0.875) 0.875 5.246 ( -0.000 -0.000 2.145) 2.145 5.335 ( -0.000 -0.000 2.534) 2.534 5.434 ( 0.000 0.000 -1.025) 1.025 5.434 ( 0.000 0.000 -1.025) 1.025 5.635 ( -0.000 -0.000 1.017) 1.017 5.635 ( -0.000 -0.000 1.017) 1.017 5.726 ( 0.000 0.000 -3.592) 3.592 5.940 ( 0.000 0.000 -2.119) 2.119 6.222 ( -0.000 -0.000 7.031) 7.031 6.222 ( -0.000 -0.000 7.031) 7.031 6.503 ( 0.000 0.000 -6.310) 6.310 7.201 ( -0.000 -0.000 13.181) 13.181 8.896 ( 0.000 0.000 -0.422) 0.422 9.642 ( 0.000 0.000 -4.780) 4.780 9.642 ( 0.000 0.000 -4.780) 4.780 10.378 ( 0.000 0.000 -5.910) 5.910 16.167 ( -0.000 -0.000 1.052) 1.052 16.205 ( 0.000 0.000 -0.966) 0.966 16.205 ( 0.000 0.000 -0.966) 0.966 16.917 ( -0.000 -0.000 1.367) 1.367 17.693 ( 0.000 0.000 -0.856) 0.856 18.841 ( 0.000 0.000 -1.740) 1.740 18.841 ( 0.000 0.000 -1.740) 1.740 19.751 ( 0.000 0.000 -3.797) 3.797 ======================= Grid point 470 (96/96) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 -0.000) 0.000 2.440 ( -0.000 0.000 -0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 -0.000) 0.000 2.688 ( 0.000 -0.000 0.000) 0.000 2.869 ( -0.000 0.000 -0.000) 0.000 3.446 ( -0.000 0.000 -0.000) 0.000 3.680 ( -0.000 0.000 -0.000) 0.000 4.543 ( -0.000 0.000 -0.000) 0.000 4.543 ( -0.000 0.000 -0.000) 0.000 5.001 ( -0.000 0.000 -0.000) 0.000 5.225 ( -0.000 0.000 -0.000) 0.000 5.311 ( -0.000 0.000 -0.000) 0.000 5.444 ( 0.000 0.000 -0.000) 0.000 5.444 ( 0.000 0.000 -0.000) 0.000 5.624 ( 0.000 0.000 -0.000) 0.000 5.624 ( 0.000 0.000 -0.000) 0.000 5.767 ( -0.000 0.000 -0.000) 0.000 5.960 ( -0.000 0.000 -0.000) 0.000 6.155 ( -0.000 0.000 -0.000) 0.000 6.155 ( -0.000 0.000 -0.000) 0.000 6.566 ( -0.000 0.000 -0.000) 0.000 7.064 ( -0.000 0.000 -0.000) 0.000 8.899 ( -0.000 0.000 -0.000) 0.000 9.688 ( 0.000 0.000 -0.000) 0.000 9.688 ( 0.000 0.000 -0.000) 0.000 10.436 ( -0.000 0.000 -0.000) 0.000 16.157 ( -0.000 0.000 -0.000) 0.000 16.214 ( -0.000 0.000 -0.000) 0.000 16.214 ( -0.000 0.000 -0.000) 0.000 16.904 ( -0.000 0.000 -0.000) 0.000 17.701 ( -0.000 0.000 -0.000) 0.000 18.858 ( 0.000 0.000 0.000) 0.000 18.858 ( 0.000 0.000 -0.000) 0.000 19.788 ( -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 3/28512 10.0 1109.291 1109.291 796.710 -0.000 0.000 -0.000 3/28512 20.0 323.719 323.719 274.879 -0.000 0.000 -0.000 3/28512 30.0 148.106 148.106 133.642 -0.000 0.000 -0.000 3/28512 40.0 80.360 80.360 75.670 -0.000 0.000 -0.000 3/28512 50.0 50.131 50.131 48.166 -0.000 0.000 -0.000 3/28512 60.0 34.979 34.979 33.848 -0.000 0.000 -0.000 3/28512 70.0 26.435 26.435 25.673 -0.000 0.000 -0.000 3/28512 80.0 21.124 21.124 20.598 -0.000 0.000 -0.000 3/28512 90.0 17.561 17.561 17.214 -0.000 0.000 -0.000 3/28512 100.0 15.026 15.026 14.820 -0.000 0.000 -0.000 3/28512 110.0 13.137 13.137 13.041 -0.000 0.000 -0.000 3/28512 120.0 11.678 11.678 11.667 -0.000 0.000 -0.000 3/28512 130.0 10.517 10.517 10.571 -0.000 0.000 -0.000 3/28512 140.0 9.572 9.572 9.674 -0.000 0.000 -0.000 3/28512 150.0 8.787 8.787 8.925 -0.000 0.000 -0.000 3/28512 160.0 8.125 8.125 8.289 -0.000 0.000 -0.000 3/28512 170.0 7.558 7.558 7.741 -0.000 0.000 -0.000 3/28512 180.0 7.068 7.068 7.264 -0.000 0.000 -0.000 3/28512 190.0 6.639 6.639 6.845 -0.000 0.000 -0.000 3/28512 200.0 6.261 6.261 6.472 -0.000 0.000 -0.000 3/28512 210.0 5.924 5.924 6.140 -0.000 0.000 -0.000 3/28512 220.0 5.624 5.624 5.840 -0.000 0.000 -0.000 3/28512 230.0 5.353 5.353 5.570 -0.000 0.000 -0.000 3/28512 240.0 5.107 5.107 5.324 -0.000 0.000 -0.000 3/28512 250.0 4.884 4.884 5.099 -0.000 0.000 -0.000 3/28512 260.0 4.680 4.680 4.892 -0.000 0.000 -0.000 3/28512 270.0 4.493 4.493 4.703 -0.000 0.000 -0.000 3/28512 280.0 4.321 4.321 4.527 -0.000 0.000 -0.000 3/28512 290.0 4.162 4.162 4.365 -0.000 0.000 -0.000 3/28512 300.0 4.014 4.014 4.214 -0.000 0.000 -0.000 3/28512 310.0 3.877 3.877 4.073 -0.000 0.000 -0.000 3/28512 320.0 3.749 3.749 3.941 -0.000 0.000 -0.000 3/28512 330.0 3.629 3.629 3.818 -0.000 0.000 -0.000 3/28512 340.0 3.517 3.517 3.702 -0.000 0.000 -0.000 3/28512 350.0 3.412 3.412 3.594 -0.000 0.000 -0.000 3/28512 360.0 3.313 3.313 3.491 -0.000 0.000 -0.000 3/28512 370.0 3.219 3.219 3.394 -0.000 0.000 -0.000 3/28512 380.0 3.131 3.131 3.303 -0.000 0.000 -0.000 3/28512 390.0 3.048 3.048 3.217 -0.000 0.000 -0.000 3/28512 400.0 2.969 2.969 3.134 -0.000 0.000 -0.000 3/28512 410.0 2.894 2.894 3.056 -0.000 0.000 -0.000 3/28512 420.0 2.823 2.823 2.982 -0.000 0.000 -0.000 3/28512 430.0 2.755 2.755 2.912 -0.000 0.000 -0.000 3/28512 440.0 2.691 2.691 2.844 -0.000 0.000 -0.000 3/28512 450.0 2.629 2.629 2.780 -0.000 0.000 -0.000 3/28512 460.0 2.571 2.571 2.719 -0.000 0.000 -0.000 3/28512 470.0 2.515 2.515 2.660 -0.000 0.000 -0.000 3/28512 480.0 2.461 2.461 2.604 -0.000 0.000 -0.000 3/28512 490.0 2.410 2.410 2.550 -0.000 0.000 -0.000 3/28512 500.0 2.360 2.360 2.498 -0.000 0.000 -0.000 3/28512 510.0 2.313 2.313 2.449 -0.000 0.000 -0.000 3/28512 520.0 2.268 2.268 2.401 -0.000 0.000 -0.000 3/28512 530.0 2.224 2.224 2.355 -0.000 0.000 -0.000 3/28512 540.0 2.182 2.182 2.311 -0.000 0.000 -0.000 3/28512 550.0 2.142 2.142 2.269 -0.000 0.000 -0.000 3/28512 560.0 2.103 2.103 2.228 -0.000 0.000 -0.000 3/28512 570.0 2.066 2.066 2.189 -0.000 0.000 -0.000 3/28512 580.0 2.029 2.029 2.150 -0.000 0.000 -0.000 3/28512 590.0 1.994 1.994 2.114 -0.000 0.000 -0.000 3/28512 600.0 1.961 1.961 2.078 -0.000 0.000 -0.000 3/28512 610.0 1.928 1.928 2.044 -0.000 0.000 -0.000 3/28512 620.0 1.897 1.897 2.011 -0.000 0.000 -0.000 3/28512 630.0 1.866 1.866 1.979 -0.000 0.000 -0.000 3/28512 640.0 1.837 1.837 1.947 -0.000 0.000 -0.000 3/28512 650.0 1.808 1.808 1.917 -0.000 0.000 -0.000 3/28512 660.0 1.780 1.780 1.888 -0.000 0.000 -0.000 3/28512 670.0 1.753 1.753 1.860 -0.000 0.000 -0.000 3/28512 680.0 1.727 1.727 1.832 -0.000 0.000 -0.000 3/28512 690.0 1.702 1.702 1.805 -0.000 0.000 -0.000 3/28512 700.0 1.678 1.678 1.779 -0.000 0.000 -0.000 3/28512 710.0 1.654 1.654 1.754 -0.000 0.000 -0.000 3/28512 720.0 1.630 1.630 1.730 -0.000 0.000 -0.000 3/28512 730.0 1.608 1.608 1.706 -0.000 0.000 -0.000 3/28512 740.0 1.586 1.586 1.683 -0.000 0.000 -0.000 3/28512 750.0 1.565 1.565 1.660 -0.000 0.000 -0.000 3/28512 760.0 1.544 1.544 1.638 -0.000 0.000 -0.000 3/28512 770.0 1.524 1.524 1.617 -0.000 0.000 -0.000 3/28512 780.0 1.504 1.504 1.596 -0.000 0.000 -0.000 3/28512 790.0 1.485 1.485 1.576 -0.000 0.000 -0.000 3/28512 800.0 1.466 1.466 1.556 -0.000 0.000 -0.000 3/28512 810.0 1.448 1.448 1.537 -0.000 0.000 -0.000 3/28512 820.0 1.430 1.430 1.518 -0.000 0.000 -0.000 3/28512 830.0 1.413 1.413 1.500 -0.000 0.000 -0.000 3/28512 840.0 1.396 1.396 1.482 -0.000 0.000 -0.000 3/28512 850.0 1.379 1.379 1.464 -0.000 0.000 -0.000 3/28512 860.0 1.363 1.363 1.447 -0.000 0.000 -0.000 3/28512 870.0 1.348 1.348 1.430 -0.000 0.000 -0.000 3/28512 880.0 1.332 1.332 1.414 -0.000 0.000 -0.000 3/28512 890.0 1.317 1.317 1.398 -0.000 0.000 -0.000 3/28512 900.0 1.302 1.302 1.383 -0.000 0.000 -0.000 3/28512 910.0 1.288 1.288 1.367 -0.000 0.000 -0.000 3/28512 920.0 1.274 1.274 1.352 -0.000 0.000 -0.000 3/28512 930.0 1.260 1.260 1.338 -0.000 0.000 -0.000 3/28512 940.0 1.247 1.247 1.324 -0.000 0.000 -0.000 3/28512 950.0 1.233 1.233 1.310 -0.000 0.000 -0.000 3/28512 960.0 1.221 1.221 1.296 -0.000 0.000 -0.000 3/28512 970.0 1.208 1.208 1.283 -0.000 0.000 -0.000 3/28512 980.0 1.196 1.196 1.269 -0.000 0.000 -0.000 3/28512 990.0 1.183 1.183 1.257 -0.000 0.000 -0.000 3/28512 1000.0 1.172 1.172 1.244 -0.000 0.000 -0.000 3/28512 Thermal conductivity related properties were written into "kappa-m16132.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:23:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|