----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:29:49]------------------------- 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: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.891944625000000 2.891944625000000 6.248484640000000 b 2.891944625000000 -2.891944625000000 6.248484640000000 c 2.891944625000000 2.891944625000000 -6.248484640000000 Atomic positions (fractional): *1 O 0.94438679044239 0.86228894719554 0.64666961315606 15.999 2 O 0.04771717728632 0.19438679044239 0.58209784324685 15.999 3 O 0.61228894719554 0.46561933403948 0.41790215675315 15.999 4 O 0.21561933403948 0.29771717728633 0.35333038684394 15.999 5 O 0.53438066596052 0.95228282271368 0.14666961315606 15.999 6 O 0.13771105280446 0.78438066596052 0.08209784324685 15.999 7 O 0.70228282271368 0.05561320955761 0.91790215675315 15.999 8 O 0.80561320955761 0.38771105280446 0.85333038684394 15.999 *9 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 10 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 *11 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 12 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.783889250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.783889250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.496969280000000 Atomic positions (fractional): *1 O 0.78228588495461 0.86438372820145 0.08000306224093 15.999 > 1 2 O 0.86438372820145 0.71771411504539 0.33000306224093 15.999 > 2 3 O 0.13561627179855 0.28228588495461 0.33000306224093 15.999 > 3 4 O 0.21771411504539 0.13561627179855 0.08000306224093 15.999 > 4 5 O 0.78228588495461 0.36438372820145 0.16999693775907 15.999 > 5 6 O 0.36438372820145 0.71771411504539 0.41999693775907 15.999 > 6 7 O 0.63561627179855 0.28228588495461 0.41999693775907 15.999 > 7 8 O 0.21771411504539 0.63561627179855 0.16999693775907 15.999 > 8 9 O 0.28228588495461 0.36438372820145 0.58000306224093 15.999 > 1 10 O 0.36438372820145 0.21771411504539 0.83000306224093 15.999 > 2 11 O 0.63561627179855 0.78228588495461 0.83000306224093 15.999 > 3 12 O 0.71771411504539 0.63561627179855 0.58000306224093 15.999 > 4 13 O 0.28228588495461 0.86438372820145 0.66999693775907 15.999 > 5 14 O 0.86438372820145 0.21771411504539 0.91999693775907 15.999 > 6 15 O 0.13561627179855 0.78228588495461 0.91999693775907 15.999 > 7 16 O 0.71771411504539 0.13561627179855 0.66999693775907 15.999 > 8 *17 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 9 18 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 10 19 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 9 20 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 10 *21 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 11 22 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 12 23 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 11 24 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.567778499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.567778499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.496969280000000 Atomic positions (fractional): *1 O 0.39114294247730 0.43219186410073 0.08000306224093 15.999 > 1 2 O 0.89114294247730 0.43219186410073 0.08000306224093 15.999 > 1 3 O 0.39114294247730 0.93219186410073 0.08000306224093 15.999 > 1 4 O 0.89114294247730 0.93219186410073 0.08000306224093 15.999 > 1 5 O 0.43219186410073 0.35885705752270 0.33000306224093 15.999 > 2 6 O 0.93219186410073 0.35885705752270 0.33000306224093 15.999 > 2 7 O 0.43219186410073 0.85885705752270 0.33000306224093 15.999 > 2 8 O 0.93219186410073 0.85885705752270 0.33000306224093 15.999 > 2 9 O 0.06780813589927 0.14114294247730 0.33000306224093 15.999 > 3 10 O 0.56780813589927 0.14114294247730 0.33000306224093 15.999 > 3 11 O 0.06780813589927 0.64114294247730 0.33000306224093 15.999 > 3 12 O 0.56780813589927 0.64114294247730 0.33000306224093 15.999 > 3 13 O 0.10885705752270 0.06780813589927 0.08000306224093 15.999 > 4 14 O 0.60885705752270 0.06780813589927 0.08000306224093 15.999 > 4 15 O 0.10885705752270 0.56780813589927 0.08000306224093 15.999 > 4 16 O 0.60885705752270 0.56780813589927 0.08000306224093 15.999 > 4 17 O 0.39114294247730 0.18219186410073 0.16999693775907 15.999 > 5 18 O 0.89114294247730 0.18219186410073 0.16999693775907 15.999 > 5 19 O 0.39114294247730 0.68219186410073 0.16999693775907 15.999 > 5 20 O 0.89114294247730 0.68219186410073 0.16999693775907 15.999 > 5 21 O 0.18219186410073 0.35885705752270 0.41999693775907 15.999 > 6 22 O 0.68219186410073 0.35885705752270 0.41999693775907 15.999 > 6 23 O 0.18219186410073 0.85885705752270 0.41999693775907 15.999 > 6 24 O 0.68219186410073 0.85885705752270 0.41999693775907 15.999 > 6 25 O 0.31780813589927 0.14114294247730 0.41999693775907 15.999 > 7 26 O 0.81780813589927 0.14114294247730 0.41999693775907 15.999 > 7 27 O 0.31780813589927 0.64114294247730 0.41999693775907 15.999 > 7 28 O 0.81780813589927 0.64114294247730 0.41999693775907 15.999 > 7 29 O 0.10885705752270 0.31780813589927 0.16999693775907 15.999 > 8 30 O 0.60885705752270 0.31780813589927 0.16999693775907 15.999 > 8 31 O 0.10885705752270 0.81780813589927 0.16999693775907 15.999 > 8 32 O 0.60885705752270 0.81780813589927 0.16999693775907 15.999 > 8 33 O 0.14114294247730 0.18219186410073 0.58000306224093 15.999 > 1 34 O 0.64114294247730 0.18219186410073 0.58000306224093 15.999 > 1 35 O 0.14114294247730 0.68219186410073 0.58000306224093 15.999 > 1 36 O 0.64114294247730 0.68219186410073 0.58000306224093 15.999 > 1 37 O 0.18219186410073 0.10885705752270 0.83000306224093 15.999 > 2 38 O 0.68219186410073 0.10885705752270 0.83000306224093 15.999 > 2 39 O 0.18219186410073 0.60885705752270 0.83000306224093 15.999 > 2 40 O 0.68219186410073 0.60885705752270 0.83000306224093 15.999 > 2 41 O 0.31780813589927 0.39114294247730 0.83000306224093 15.999 > 3 42 O 0.81780813589927 0.39114294247730 0.83000306224093 15.999 > 3 43 O 0.31780813589927 0.89114294247730 0.83000306224093 15.999 > 3 44 O 0.81780813589927 0.89114294247730 0.83000306224093 15.999 > 3 45 O 0.35885705752270 0.31780813589927 0.58000306224093 15.999 > 4 46 O 0.85885705752270 0.31780813589927 0.58000306224093 15.999 > 4 47 O 0.35885705752270 0.81780813589927 0.58000306224093 15.999 > 4 48 O 0.85885705752270 0.81780813589927 0.58000306224093 15.999 > 4 49 O 0.14114294247730 0.43219186410073 0.66999693775907 15.999 > 5 50 O 0.64114294247730 0.43219186410073 0.66999693775907 15.999 > 5 51 O 0.14114294247730 0.93219186410073 0.66999693775907 15.999 > 5 52 O 0.64114294247730 0.93219186410073 0.66999693775907 15.999 > 5 53 O 0.43219186410073 0.10885705752270 0.91999693775907 15.999 > 6 54 O 0.93219186410073 0.10885705752270 0.91999693775907 15.999 > 6 55 O 0.43219186410073 0.60885705752270 0.91999693775907 15.999 > 6 56 O 0.93219186410073 0.60885705752270 0.91999693775907 15.999 > 6 57 O 0.06780813589927 0.39114294247730 0.91999693775907 15.999 > 7 58 O 0.56780813589927 0.39114294247730 0.91999693775907 15.999 > 7 59 O 0.06780813589927 0.89114294247730 0.91999693775907 15.999 > 7 60 O 0.56780813589927 0.89114294247730 0.91999693775907 15.999 > 7 61 O 0.35885705752270 0.06780813589927 0.66999693775907 15.999 > 8 62 O 0.85885705752270 0.06780813589927 0.66999693775907 15.999 > 8 63 O 0.35885705752270 0.56780813589927 0.66999693775907 15.999 > 8 64 O 0.85885705752270 0.56780813589927 0.66999693775907 15.999 > 8 *65 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 9 66 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 9 67 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 9 68 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 9 69 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 10 70 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 10 71 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 10 72 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 10 73 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 9 74 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 9 75 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 9 76 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 9 77 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 10 78 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 10 79 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 10 80 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 10 *81 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 11 82 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 11 83 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 11 84 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 11 85 I 0.00000000000000 0.25000000000000 0.25000000000000 126.904 > 12 86 I 0.50000000000000 0.25000000000000 0.25000000000000 126.904 > 12 87 I 0.00000000000000 0.75000000000000 0.25000000000000 126.904 > 12 88 I 0.50000000000000 0.75000000000000 0.25000000000000 126.904 > 12 89 I 0.25000000000000 0.25000000000000 0.50000000000000 126.904 > 11 90 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 > 11 91 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 > 11 92 I 0.75000000000000 0.75000000000000 0.50000000000000 126.904 > 11 93 I 0.25000000000000 0.00000000000000 0.75000000000000 126.904 > 12 94 I 0.75000000000000 0.00000000000000 0.75000000000000 126.904 > 12 95 I 0.25000000000000 0.50000000000000 0.75000000000000 126.904 > 12 96 I 0.75000000000000 0.50000000000000 0.75000000000000 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7732109 0.0000009 0.0000000 -0.0000009 2.7732109 0.0000000 0.0000000 0.0000000 2.9227147 -------------------------- Born effective charges -------------------------- 1 O -1.2079402 -0.2416011 0.2542979 -0.2182138 -1.0644489 0.2567692 0.3086435 0.2320908 -1.2752667 2 O -1.0644489 0.2182138 0.2567692 0.2416011 -1.2079402 -0.2542979 0.2320908 -0.3086435 -1.2752667 3 O -1.0644489 0.2182138 -0.2567692 0.2416011 -1.2079402 0.2542979 -0.2320908 0.3086435 -1.2752667 4 O -1.2079402 -0.2416011 -0.2542979 -0.2182138 -1.0644489 -0.2567692 -0.3086435 -0.2320908 -1.2752667 5 O -1.2079402 -0.2416011 -0.2542979 -0.2182138 -1.0644489 -0.2567692 -0.3086435 -0.2320908 -1.2752667 6 O -1.0644489 0.2182138 -0.2567692 0.2416011 -1.2079402 0.2542979 -0.2320908 0.3086435 -1.2752667 7 O -1.0644489 0.2182138 0.2567692 0.2416011 -1.2079402 -0.2542979 0.2320908 -0.3086435 -1.2752667 8 O -1.2079402 -0.2416011 0.2542979 -0.2182138 -1.0644489 0.2567692 0.3086435 0.2320908 -1.2752667 9 K 1.3769308 -0.0642580 -0.0000000 0.0642580 1.3769308 0.0000000 -0.0000000 0.0000000 1.2536262 10 K 1.3769308 -0.0642580 -0.0000000 0.0642580 1.3769308 0.0000000 -0.0000000 0.0000000 1.2536262 11 I 3.1678473 0.1110328 -0.0000000 -0.1110328 3.1678473 0.0000000 -0.0000000 0.0000000 3.8474405 12 I 3.1678473 0.1110328 -0.0000000 -0.1110328 3.1678473 0.0000000 -0.0000000 0.0000000 3.8474405 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 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: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.546 Solver_block: 200 / 240 - Time: 0.570 Solver_block: 240 / 240 - Time: 0.281 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.407 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 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: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:29:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:59]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.891944625000000 2.891944625000000 6.248484640000000 b 2.891944625000000 -2.891944625000000 6.248484640000000 c 2.891944625000000 2.891944625000000 -6.248484640000000 Atomic positions (fractional): 1 O 0.94438679044239 0.86228894719554 0.64666961315606 15.999 2 O 0.04771717728632 0.19438679044239 0.58209784324685 15.999 3 O 0.61228894719554 0.46561933403948 0.41790215675315 15.999 4 O 0.21561933403948 0.29771717728633 0.35333038684394 15.999 5 O 0.53438066596052 0.95228282271368 0.14666961315606 15.999 6 O 0.13771105280446 0.78438066596052 0.08209784324685 15.999 7 O 0.70228282271368 0.05561320955761 0.91790215675315 15.999 8 O 0.80561320955761 0.38771105280446 0.85333038684394 15.999 9 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 10 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 11 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 12 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.567778499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.567778499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.496969280000000 Atomic positions (fractional): 1 O 0.39114294247730 0.43219186410073 0.08000306224093 15.999 > 1 2 O 0.89114294247730 0.43219186410073 0.08000306224093 15.999 > 1 3 O 0.39114294247730 0.93219186410073 0.08000306224093 15.999 > 1 4 O 0.89114294247730 0.93219186410073 0.08000306224093 15.999 > 1 5 O 0.43219186410073 0.35885705752270 0.33000306224093 15.999 > 5 6 O 0.93219186410073 0.35885705752270 0.33000306224093 15.999 > 5 7 O 0.43219186410073 0.85885705752270 0.33000306224093 15.999 > 5 8 O 0.93219186410073 0.85885705752270 0.33000306224093 15.999 > 5 9 O 0.06780813589927 0.14114294247730 0.33000306224093 15.999 > 9 10 O 0.56780813589927 0.14114294247730 0.33000306224093 15.999 > 9 11 O 0.06780813589927 0.64114294247730 0.33000306224093 15.999 > 9 12 O 0.56780813589927 0.64114294247730 0.33000306224093 15.999 > 9 13 O 0.10885705752270 0.06780813589927 0.08000306224093 15.999 > 13 14 O 0.60885705752270 0.06780813589927 0.08000306224093 15.999 > 13 15 O 0.10885705752270 0.56780813589927 0.08000306224093 15.999 > 13 16 O 0.60885705752270 0.56780813589927 0.08000306224093 15.999 > 13 17 O 0.39114294247730 0.18219186410073 0.16999693775907 15.999 > 17 18 O 0.89114294247730 0.18219186410073 0.16999693775907 15.999 > 17 19 O 0.39114294247730 0.68219186410073 0.16999693775907 15.999 > 17 20 O 0.89114294247730 0.68219186410073 0.16999693775907 15.999 > 17 21 O 0.18219186410073 0.35885705752270 0.41999693775907 15.999 > 21 22 O 0.68219186410073 0.35885705752270 0.41999693775907 15.999 > 21 23 O 0.18219186410073 0.85885705752270 0.41999693775907 15.999 > 21 24 O 0.68219186410073 0.85885705752270 0.41999693775907 15.999 > 21 25 O 0.31780813589927 0.14114294247730 0.41999693775907 15.999 > 25 26 O 0.81780813589927 0.14114294247730 0.41999693775907 15.999 > 25 27 O 0.31780813589927 0.64114294247730 0.41999693775907 15.999 > 25 28 O 0.81780813589927 0.64114294247730 0.41999693775907 15.999 > 25 29 O 0.10885705752270 0.31780813589927 0.16999693775907 15.999 > 29 30 O 0.60885705752270 0.31780813589927 0.16999693775907 15.999 > 29 31 O 0.10885705752270 0.81780813589927 0.16999693775907 15.999 > 29 32 O 0.60885705752270 0.81780813589927 0.16999693775907 15.999 > 29 33 O 0.14114294247730 0.18219186410073 0.58000306224093 15.999 > 1 34 O 0.64114294247730 0.18219186410073 0.58000306224093 15.999 > 1 35 O 0.14114294247730 0.68219186410073 0.58000306224093 15.999 > 1 36 O 0.64114294247730 0.68219186410073 0.58000306224093 15.999 > 1 37 O 0.18219186410073 0.10885705752270 0.83000306224093 15.999 > 5 38 O 0.68219186410073 0.10885705752270 0.83000306224093 15.999 > 5 39 O 0.18219186410073 0.60885705752270 0.83000306224093 15.999 > 5 40 O 0.68219186410073 0.60885705752270 0.83000306224093 15.999 > 5 41 O 0.31780813589927 0.39114294247730 0.83000306224093 15.999 > 9 42 O 0.81780813589927 0.39114294247730 0.83000306224093 15.999 > 9 43 O 0.31780813589927 0.89114294247730 0.83000306224093 15.999 > 9 44 O 0.81780813589927 0.89114294247730 0.83000306224093 15.999 > 9 45 O 0.35885705752270 0.31780813589927 0.58000306224093 15.999 > 13 46 O 0.85885705752270 0.31780813589927 0.58000306224093 15.999 > 13 47 O 0.35885705752270 0.81780813589927 0.58000306224093 15.999 > 13 48 O 0.85885705752270 0.81780813589927 0.58000306224093 15.999 > 13 49 O 0.14114294247730 0.43219186410073 0.66999693775907 15.999 > 17 50 O 0.64114294247730 0.43219186410073 0.66999693775907 15.999 > 17 51 O 0.14114294247730 0.93219186410073 0.66999693775907 15.999 > 17 52 O 0.64114294247730 0.93219186410073 0.66999693775907 15.999 > 17 53 O 0.43219186410073 0.10885705752270 0.91999693775907 15.999 > 21 54 O 0.93219186410073 0.10885705752270 0.91999693775907 15.999 > 21 55 O 0.43219186410073 0.60885705752270 0.91999693775907 15.999 > 21 56 O 0.93219186410073 0.60885705752270 0.91999693775907 15.999 > 21 57 O 0.06780813589927 0.39114294247730 0.91999693775907 15.999 > 25 58 O 0.56780813589927 0.39114294247730 0.91999693775907 15.999 > 25 59 O 0.06780813589927 0.89114294247730 0.91999693775907 15.999 > 25 60 O 0.56780813589927 0.89114294247730 0.91999693775907 15.999 > 25 61 O 0.35885705752270 0.06780813589927 0.66999693775907 15.999 > 29 62 O 0.85885705752270 0.06780813589927 0.66999693775907 15.999 > 29 63 O 0.35885705752270 0.56780813589927 0.66999693775907 15.999 > 29 64 O 0.85885705752270 0.56780813589927 0.66999693775907 15.999 > 29 65 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 65 66 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 65 67 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 65 68 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 65 69 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 69 70 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 69 71 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 69 72 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 69 73 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 65 74 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 65 75 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 65 76 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 65 77 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 69 78 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 69 79 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 69 80 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 69 81 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 81 82 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 81 83 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 81 84 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 81 85 I 0.00000000000000 0.25000000000000 0.25000000000000 126.904 > 85 86 I 0.50000000000000 0.25000000000000 0.25000000000000 126.904 > 85 87 I 0.00000000000000 0.75000000000000 0.25000000000000 126.904 > 85 88 I 0.50000000000000 0.75000000000000 0.25000000000000 126.904 > 85 89 I 0.25000000000000 0.25000000000000 0.50000000000000 126.904 > 81 90 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 > 81 91 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 > 81 92 I 0.75000000000000 0.75000000000000 0.50000000000000 126.904 > 81 93 I 0.25000000000000 0.00000000000000 0.75000000000000 126.904 > 85 94 I 0.75000000000000 0.00000000000000 0.75000000000000 126.904 > 85 95 I 0.25000000000000 0.50000000000000 0.75000000000000 126.904 > 85 96 I 0.75000000000000 0.50000000000000 0.75000000000000 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7732109 0.0000009 0.0000000 -0.0000009 2.7732109 0.0000000 0.0000000 0.0000000 2.9227147 -------------------------- Born effective charges -------------------------- 1 O -1.2079402 -0.2416011 0.2542979 -0.2182138 -1.0644489 0.2567692 0.3086435 0.2320908 -1.2752667 2 O -1.0644489 0.2182138 0.2567692 0.2416011 -1.2079402 -0.2542979 0.2320908 -0.3086435 -1.2752667 3 O -1.0644489 0.2182138 -0.2567692 0.2416011 -1.2079402 0.2542979 -0.2320908 0.3086435 -1.2752667 4 O -1.2079402 -0.2416011 -0.2542979 -0.2182138 -1.0644489 -0.2567692 -0.3086435 -0.2320908 -1.2752667 5 O -1.2079402 -0.2416011 -0.2542979 -0.2182138 -1.0644489 -0.2567692 -0.3086435 -0.2320908 -1.2752667 6 O -1.0644489 0.2182138 -0.2567692 0.2416011 -1.2079402 0.2542979 -0.2320908 0.3086435 -1.2752667 7 O -1.0644489 0.2182138 0.2567692 0.2416011 -1.2079402 -0.2542979 0.2320908 -0.3086435 -1.2752667 8 O -1.2079402 -0.2416011 0.2542979 -0.2182138 -1.0644489 0.2567692 0.3086435 0.2320908 -1.2752667 9 K 1.3769308 -0.0642580 -0.0000000 0.0642580 1.3769308 0.0000000 -0.0000000 0.0000000 1.2536262 10 K 1.3769308 -0.0642580 -0.0000000 0.0642580 1.3769308 0.0000000 -0.0000000 0.0000000 1.2536262 11 I 3.1678473 0.1110328 -0.0000000 -0.1110328 3.1678473 0.0000000 -0.0000000 0.0000000 3.8474405 12 I 3.1678473 0.1110328 -0.0000000 -0.1110328 3.1678473 0.0000000 -0.0000000 0.0000000 3.8474405 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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 (yzy) 0.00000002 (yzy) 0.00000002 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000005 (yx) -0.00000005 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:30:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:30:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.891944625000000 2.891944625000000 6.248484640000000 b 2.891944625000000 -2.891944625000000 6.248484640000000 c 2.891944625000000 2.891944625000000 -6.248484640000000 Atomic positions (fractional): 1 O 0.94438679044239 0.86228894719554 0.64666961315606 15.999 2 O 0.04771717728632 0.19438679044239 0.58209784324685 15.999 3 O 0.61228894719554 0.46561933403948 0.41790215675315 15.999 4 O 0.21561933403948 0.29771717728633 0.35333038684394 15.999 5 O 0.53438066596052 0.95228282271368 0.14666961315606 15.999 6 O 0.13771105280446 0.78438066596052 0.08209784324685 15.999 7 O 0.70228282271368 0.05561320955761 0.91790215675315 15.999 8 O 0.80561320955761 0.38771105280446 0.85333038684394 15.999 9 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 10 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 11 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 12 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.567778499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.567778499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.496969280000000 Atomic positions (fractional): 1 O 0.39114294247730 0.43219186410073 0.08000306224093 15.999 > 1 2 O 0.89114294247730 0.43219186410073 0.08000306224093 15.999 > 1 3 O 0.39114294247730 0.93219186410073 0.08000306224093 15.999 > 1 4 O 0.89114294247730 0.93219186410073 0.08000306224093 15.999 > 1 5 O 0.43219186410073 0.35885705752270 0.33000306224093 15.999 > 5 6 O 0.93219186410073 0.35885705752270 0.33000306224093 15.999 > 5 7 O 0.43219186410073 0.85885705752270 0.33000306224093 15.999 > 5 8 O 0.93219186410073 0.85885705752270 0.33000306224093 15.999 > 5 9 O 0.06780813589927 0.14114294247730 0.33000306224093 15.999 > 9 10 O 0.56780813589927 0.14114294247730 0.33000306224093 15.999 > 9 11 O 0.06780813589927 0.64114294247730 0.33000306224093 15.999 > 9 12 O 0.56780813589927 0.64114294247730 0.33000306224093 15.999 > 9 13 O 0.10885705752270 0.06780813589927 0.08000306224093 15.999 > 13 14 O 0.60885705752270 0.06780813589927 0.08000306224093 15.999 > 13 15 O 0.10885705752270 0.56780813589927 0.08000306224093 15.999 > 13 16 O 0.60885705752270 0.56780813589927 0.08000306224093 15.999 > 13 17 O 0.39114294247730 0.18219186410073 0.16999693775907 15.999 > 17 18 O 0.89114294247730 0.18219186410073 0.16999693775907 15.999 > 17 19 O 0.39114294247730 0.68219186410073 0.16999693775907 15.999 > 17 20 O 0.89114294247730 0.68219186410073 0.16999693775907 15.999 > 17 21 O 0.18219186410073 0.35885705752270 0.41999693775907 15.999 > 21 22 O 0.68219186410073 0.35885705752270 0.41999693775907 15.999 > 21 23 O 0.18219186410073 0.85885705752270 0.41999693775907 15.999 > 21 24 O 0.68219186410073 0.85885705752270 0.41999693775907 15.999 > 21 25 O 0.31780813589927 0.14114294247730 0.41999693775907 15.999 > 25 26 O 0.81780813589927 0.14114294247730 0.41999693775907 15.999 > 25 27 O 0.31780813589927 0.64114294247730 0.41999693775907 15.999 > 25 28 O 0.81780813589927 0.64114294247730 0.41999693775907 15.999 > 25 29 O 0.10885705752270 0.31780813589927 0.16999693775907 15.999 > 29 30 O 0.60885705752270 0.31780813589927 0.16999693775907 15.999 > 29 31 O 0.10885705752270 0.81780813589927 0.16999693775907 15.999 > 29 32 O 0.60885705752270 0.81780813589927 0.16999693775907 15.999 > 29 33 O 0.14114294247730 0.18219186410073 0.58000306224093 15.999 > 1 34 O 0.64114294247730 0.18219186410073 0.58000306224093 15.999 > 1 35 O 0.14114294247730 0.68219186410073 0.58000306224093 15.999 > 1 36 O 0.64114294247730 0.68219186410073 0.58000306224093 15.999 > 1 37 O 0.18219186410073 0.10885705752270 0.83000306224093 15.999 > 5 38 O 0.68219186410073 0.10885705752270 0.83000306224093 15.999 > 5 39 O 0.18219186410073 0.60885705752270 0.83000306224093 15.999 > 5 40 O 0.68219186410073 0.60885705752270 0.83000306224093 15.999 > 5 41 O 0.31780813589927 0.39114294247730 0.83000306224093 15.999 > 9 42 O 0.81780813589927 0.39114294247730 0.83000306224093 15.999 > 9 43 O 0.31780813589927 0.89114294247730 0.83000306224093 15.999 > 9 44 O 0.81780813589927 0.89114294247730 0.83000306224093 15.999 > 9 45 O 0.35885705752270 0.31780813589927 0.58000306224093 15.999 > 13 46 O 0.85885705752270 0.31780813589927 0.58000306224093 15.999 > 13 47 O 0.35885705752270 0.81780813589927 0.58000306224093 15.999 > 13 48 O 0.85885705752270 0.81780813589927 0.58000306224093 15.999 > 13 49 O 0.14114294247730 0.43219186410073 0.66999693775907 15.999 > 17 50 O 0.64114294247730 0.43219186410073 0.66999693775907 15.999 > 17 51 O 0.14114294247730 0.93219186410073 0.66999693775907 15.999 > 17 52 O 0.64114294247730 0.93219186410073 0.66999693775907 15.999 > 17 53 O 0.43219186410073 0.10885705752270 0.91999693775907 15.999 > 21 54 O 0.93219186410073 0.10885705752270 0.91999693775907 15.999 > 21 55 O 0.43219186410073 0.60885705752270 0.91999693775907 15.999 > 21 56 O 0.93219186410073 0.60885705752270 0.91999693775907 15.999 > 21 57 O 0.06780813589927 0.39114294247730 0.91999693775907 15.999 > 25 58 O 0.56780813589927 0.39114294247730 0.91999693775907 15.999 > 25 59 O 0.06780813589927 0.89114294247730 0.91999693775907 15.999 > 25 60 O 0.56780813589927 0.89114294247730 0.91999693775907 15.999 > 25 61 O 0.35885705752270 0.06780813589927 0.66999693775907 15.999 > 29 62 O 0.85885705752270 0.06780813589927 0.66999693775907 15.999 > 29 63 O 0.35885705752270 0.56780813589927 0.66999693775907 15.999 > 29 64 O 0.85885705752270 0.56780813589927 0.66999693775907 15.999 > 29 65 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 65 66 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 65 67 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 65 68 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 65 69 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 69 70 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 69 71 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 69 72 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 69 73 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 65 74 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 65 75 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 65 76 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 65 77 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 69 78 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 69 79 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 69 80 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 69 81 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 81 82 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 81 83 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 81 84 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 81 85 I 0.00000000000000 0.25000000000000 0.25000000000000 126.904 > 85 86 I 0.50000000000000 0.25000000000000 0.25000000000000 126.904 > 85 87 I 0.00000000000000 0.75000000000000 0.25000000000000 126.904 > 85 88 I 0.50000000000000 0.75000000000000 0.25000000000000 126.904 > 85 89 I 0.25000000000000 0.25000000000000 0.50000000000000 126.904 > 81 90 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 > 81 91 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 > 81 92 I 0.75000000000000 0.75000000000000 0.50000000000000 126.904 > 81 93 I 0.25000000000000 0.00000000000000 0.75000000000000 126.904 > 85 94 I 0.75000000000000 0.00000000000000 0.75000000000000 126.904 > 85 95 I 0.25000000000000 0.50000000000000 0.75000000000000 126.904 > 85 96 I 0.75000000000000 0.50000000000000 0.75000000000000 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7732109 0.0000009 0.0000000 -0.0000009 2.7732109 0.0000000 0.0000000 0.0000000 2.9227147 -------------------------- Born effective charges -------------------------- 1 O -1.2079402 -0.2416011 0.2542979 -0.2182138 -1.0644489 0.2567692 0.3086435 0.2320908 -1.2752667 2 O -1.0644489 0.2182138 0.2567692 0.2416011 -1.2079402 -0.2542979 0.2320908 -0.3086435 -1.2752667 3 O -1.0644489 0.2182138 -0.2567692 0.2416011 -1.2079402 0.2542979 -0.2320908 0.3086435 -1.2752667 4 O -1.2079402 -0.2416011 -0.2542979 -0.2182138 -1.0644489 -0.2567692 -0.3086435 -0.2320908 -1.2752667 5 O -1.2079402 -0.2416011 -0.2542979 -0.2182138 -1.0644489 -0.2567692 -0.3086435 -0.2320908 -1.2752667 6 O -1.0644489 0.2182138 -0.2567692 0.2416011 -1.2079402 0.2542979 -0.2320908 0.3086435 -1.2752667 7 O -1.0644489 0.2182138 0.2567692 0.2416011 -1.2079402 -0.2542979 0.2320908 -0.3086435 -1.2752667 8 O -1.2079402 -0.2416011 0.2542979 -0.2182138 -1.0644489 0.2567692 0.3086435 0.2320908 -1.2752667 9 K 1.3769308 -0.0642580 -0.0000000 0.0642580 1.3769308 0.0000000 -0.0000000 0.0000000 1.2536262 10 K 1.3769308 -0.0642580 -0.0000000 0.0642580 1.3769308 0.0000000 -0.0000000 0.0000000 1.2536262 11 I 3.1678473 0.1110328 -0.0000000 -0.1110328 3.1678473 0.0000000 -0.0000000 0.0000000 3.8474405 12 I 3.1678473 0.1110328 -0.0000000 -0.1110328 3.1678473 0.0000000 -0.0000000 0.0000000 3.8474405 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yzy) 0.00000002 (yzy) 0.00000002 (yyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.70, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 105 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 1.844 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 -0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 -0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 -0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.996 ( -0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.244 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 -0.000 0.000) 0.000 5.059 ( -0.000 0.000 0.000) 0.000 6.957 ( 0.000 0.000 0.000) 0.000 7.729 ( -0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.627 ( 0.000 -0.000 -0.000) 0.000 8.662 ( 0.000 0.000 0.000) 0.000 8.662 ( 0.000 0.000 -0.000) 0.000 9.140 ( 0.000 0.000 0.000) 0.000 9.406 ( 0.000 0.000 0.000) 0.000 9.406 ( 0.000 0.000 -0.000) 0.000 9.747 ( 0.000 -0.000 0.000) 0.000 23.570 ( 0.000 0.000 -0.000) 0.000 23.679 ( 0.000 0.000 0.000) 0.000 24.212 ( 0.000 0.000 0.000) 0.000 24.429 ( 0.000 -0.000 0.000) 0.000 24.429 ( 0.000 0.000 0.000) 0.000 24.561 ( 0.000 0.000 0.000) 0.000 24.561 ( 0.000 0.000 -0.000) 0.000 24.807 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 23.826 -7.415 -0.000) 24.954 0.505 ( 13.242 12.823 -0.000) 18.433 0.978 ( 19.152 27.615 0.000) 33.606 1.842 ( -1.753 1.507 0.000) 2.312 2.561 ( -3.424 -0.885 0.000) 3.536 2.595 ( -0.290 -1.602 -0.000) 1.628 2.837 ( 3.963 -1.157 -0.000) 4.128 3.256 ( -7.525 -2.960 0.000) 8.086 3.278 ( -0.158 -6.992 -0.000) 6.994 3.288 ( 2.839 6.818 0.000) 7.385 3.862 ( 4.054 1.384 -0.000) 4.284 3.949 ( 1.330 4.555 0.000) 4.745 3.951 ( -3.443 -0.909 0.000) 3.561 4.234 ( -6.046 3.599 0.000) 7.036 4.308 ( 3.695 2.296 -0.000) 4.351 4.544 ( -1.028 -11.368 -0.000) 11.414 4.991 ( -4.434 -2.073 0.000) 4.894 5.052 ( 0.398 -1.407 -0.000) 1.462 7.033 ( 3.729 3.591 -0.000) 5.177 7.702 ( -1.204 -1.354 -0.000) 1.812 8.256 ( -1.913 -0.423 0.000) 1.960 8.524 ( -4.660 -4.831 -0.000) 6.713 8.661 ( 1.548 -1.621 -0.000) 2.241 9.073 ( -3.449 -2.496 0.000) 4.257 9.436 ( 3.972 -0.907 -0.000) 4.074 9.479 ( 0.898 5.089 0.000) 5.167 9.588 ( -0.735 1.125 0.000) 1.344 9.753 ( 1.092 -0.428 -0.000) 1.173 23.573 ( 0.144 0.212 0.000) 0.257 23.673 ( -0.287 -0.329 -0.000) 0.437 24.182 ( -1.073 -0.719 0.000) 1.292 24.448 ( 0.883 1.088 0.000) 1.402 24.505 ( 3.542 2.941 -0.000) 4.604 24.579 ( 0.265 1.512 0.000) 1.535 24.768 ( -1.933 -1.980 -0.000) 2.767 25.481 ( -2.081 -2.764 -0.000) 3.460 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 22.990 -3.458 -0.000) 23.248 0.986 ( 12.341 11.059 -0.000) 16.571 1.739 ( 12.663 18.799 0.000) 22.666 1.832 ( -2.904 1.855 0.000) 3.446 2.405 ( -9.109 -3.706 0.000) 9.834 2.478 ( -4.857 -4.772 0.000) 6.810 2.899 ( 4.155 -0.955 -0.000) 4.263 3.037 ( -4.885 -6.235 -0.000) 7.921 3.226 ( 5.432 -2.936 -0.000) 6.175 3.405 ( -6.628 2.705 0.000) 7.158 3.904 ( 3.198 0.260 -0.000) 3.208 3.927 ( 2.486 -3.235 -0.000) 4.080 4.041 ( -1.646 5.248 0.000) 5.500 4.112 ( -11.971 1.450 0.000) 12.058 4.315 ( -0.749 -5.482 -0.000) 5.533 4.475 ( 8.664 0.087 -0.000) 8.665 4.840 ( -7.354 -1.227 0.000) 7.456 5.013 ( -0.001 -2.830 -0.000) 2.830 7.212 ( 5.731 5.027 -0.000) 7.624 7.648 ( -0.790 -1.606 -0.000) 1.790 8.194 ( -2.015 -2.041 -0.000) 2.868 8.312 ( -5.692 -6.080 -0.000) 8.329 8.657 ( 1.085 -1.540 -0.000) 1.884 8.940 ( -4.518 -2.905 0.000) 5.371 9.520 ( 5.289 0.261 -0.000) 5.295 9.587 ( 0.058 4.514 0.000) 4.514 9.593 ( -1.328 1.447 0.000) 1.964 9.771 ( 1.641 -0.460 -0.000) 1.705 23.582 ( 0.040 0.492 0.000) 0.494 23.658 ( -0.326 -0.599 -0.000) 0.682 24.174 ( -0.282 1.441 0.000) 1.468 24.504 ( 2.134 1.671 -0.000) 2.710 24.625 ( -0.102 2.411 0.000) 2.413 24.637 ( 4.131 2.528 -0.000) 4.843 24.670 ( -2.652 -2.680 -0.000) 3.770 25.350 ( -3.500 -5.083 -0.000) 6.171 ======================= Grid point 3 (4/105) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 20.558 0.127 -0.000) 20.559 1.371 ( 8.615 6.774 -0.000) 10.959 1.786 ( -4.056 -0.073 0.000) 4.057 2.108 ( -10.256 -5.723 0.000) 11.744 2.139 ( 1.593 6.928 0.000) 7.109 2.260 ( -6.586 -5.818 0.000) 8.788 2.872 ( -0.499 -4.486 -0.000) 4.513 2.949 ( 1.833 0.833 -0.000) 2.013 3.198 ( -10.314 0.519 0.000) 10.327 3.332 ( 7.795 -0.578 -0.000) 7.817 3.788 ( -6.545 -6.375 0.000) 9.137 3.837 ( 0.494 -12.121 -0.000) 12.131 4.101 ( 0.873 1.745 0.000) 1.951 4.127 ( 0.798 8.858 0.000) 8.894 4.240 ( -1.501 -0.453 0.000) 1.568 4.658 ( 6.089 3.444 -0.000) 6.995 4.668 ( -9.155 -0.324 0.000) 9.161 4.963 ( 0.313 -2.445 -0.000) 2.465 7.436 ( 6.810 5.644 -0.000) 8.845 7.635 ( 1.423 0.087 -0.000) 1.425 8.089 ( -5.745 -5.460 0.000) 7.926 8.095 ( -2.029 -4.529 -0.000) 4.963 8.646 ( -0.168 -0.260 -0.000) 0.310 8.805 ( -3.645 -2.625 0.000) 4.492 9.596 ( -0.659 1.057 0.000) 1.245 9.634 ( 3.558 0.943 -0.000) 3.681 9.648 ( 0.038 3.104 0.000) 3.104 9.794 ( 1.104 -0.109 -0.000) 1.110 23.593 ( -0.223 0.836 0.000) 0.865 23.639 ( -0.126 -0.830 -0.000) 0.840 24.225 ( 0.273 3.661 0.000) 3.671 24.538 ( -2.729 -3.808 -0.000) 4.685 24.597 ( 4.132 1.875 -0.000) 4.537 24.699 ( -0.568 4.138 0.000) 4.177 24.744 ( 3.163 1.076 -0.000) 3.340 25.162 ( -4.134 -6.541 -0.000) 7.738 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 13.649 1.230 -0.000) 13.705 1.522 ( 0.485 -0.323 -0.000) 0.583 1.701 ( -1.368 -0.058 0.000) 1.369 1.843 ( -9.172 -3.037 0.000) 9.661 2.075 ( -0.172 -3.434 -0.000) 3.439 2.119 ( -6.237 0.796 0.000) 6.287 2.868 ( 5.796 -1.594 -0.000) 6.011 2.971 ( -5.292 1.376 0.000) 5.468 3.198 ( 4.607 6.313 0.000) 7.815 3.461 ( 0.362 -1.714 -0.000) 1.751 3.502 ( -5.547 -2.438 0.000) 6.059 3.631 ( -0.266 -8.918 -0.000) 8.922 4.141 ( 2.123 -0.477 -0.000) 2.176 4.172 ( -3.085 1.428 0.000) 3.399 4.328 ( 4.962 2.847 -0.000) 5.720 4.486 ( -8.100 -0.879 0.000) 8.147 4.820 ( 3.320 3.569 0.000) 4.875 4.917 ( -0.754 -2.576 -0.000) 2.685 7.682 ( 7.289 5.282 -0.000) 9.002 7.713 ( 3.132 3.193 0.000) 4.473 7.887 ( -6.248 -3.092 0.000) 6.971 7.929 ( -3.411 -7.139 -0.000) 7.912 8.655 ( 0.289 1.245 0.000) 1.279 8.707 ( -1.870 -2.031 -0.000) 2.761 9.614 ( 0.795 0.585 -0.000) 0.986 9.641 ( -1.431 0.313 0.000) 1.465 9.746 ( 2.591 1.714 -0.000) 3.107 9.797 ( -0.466 -0.559 -0.000) 0.728 23.606 ( -0.329 1.069 0.000) 1.119 23.622 ( 0.161 -1.035 -0.000) 1.048 24.314 ( 0.689 4.398 0.000) 4.451 24.418 ( -1.687 -4.132 -0.000) 4.463 24.731 ( 7.007 -0.248 -0.000) 7.011 24.757 ( -2.527 4.564 0.000) 5.217 24.802 ( 0.434 2.502 0.000) 2.539 24.953 ( -3.757 -6.893 -0.000) 7.850 ======================= Grid point 9 (6/105) ======================= q-point: (-0.24 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -0.040 -17.831 1.421) 17.888 0.891 ( 12.196 -17.473 -8.943) 23.109 1.392 ( -5.909 -22.243 -14.641) 27.277 1.849 ( -1.739 2.493 -1.440) 3.363 2.410 ( -2.746 2.458 9.206) 9.917 2.488 ( 0.132 -0.217 8.024) 8.028 2.993 ( 2.681 0.425 -0.504) 2.761 3.131 ( 4.509 4.197 -2.028) 6.486 3.310 ( -1.432 -4.141 0.979) 4.490 3.363 ( -1.580 -2.451 -2.015) 3.544 3.735 ( -6.209 4.685 -1.576) 7.936 3.864 ( 1.948 5.414 -4.670) 7.411 4.017 ( 1.304 -3.399 2.252) 4.281 4.120 ( 1.118 1.875 0.008) 2.183 4.333 ( -2.718 -4.114 3.658) 6.139 4.495 ( 2.358 -1.087 10.493) 10.810 4.913 ( -0.873 5.635 1.827) 5.988 5.029 ( 0.781 -0.292 2.256) 2.405 7.183 ( -0.163 -0.611 -5.394) 5.431 7.790 ( 0.404 4.670 -9.885) 10.940 8.181 ( -0.925 -0.130 8.188) 8.241 8.542 ( -0.941 6.831 -6.781) 9.672 8.659 ( 3.805 -0.051 -0.468) 3.834 8.989 ( -1.418 -2.166 5.070) 5.693 9.407 ( 1.244 2.540 0.691) 2.911 9.431 ( -0.566 -0.619 -1.364) 1.601 9.656 ( -1.072 0.534 -3.842) 4.025 9.847 ( 0.653 -1.369 -1.912) 2.440 23.579 ( -0.098 -0.259 -0.257) 0.378 23.663 ( 0.091 0.426 0.517) 0.676 24.258 ( -0.203 3.537 -7.374) 8.181 24.413 ( 0.078 -1.152 3.537) 3.720 24.489 ( 1.019 -3.661 4.761) 6.091 24.601 ( -1.617 0.445 -4.413) 4.721 24.761 ( -0.030 3.062 -2.448) 3.920 25.482 ( 0.467 -0.274 2.402) 2.462 ======================= Grid point 10 (7/105) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 8.816 -3.548 -11.149) 14.649 0.599 ( 1.687 -17.999 -11.218) 21.275 1.180 ( 21.073 -15.861 -16.424) 31.071 1.876 ( 0.118 1.529 -3.250) 3.594 2.416 ( 0.535 1.952 10.872) 11.059 2.473 ( 0.158 -1.474 10.218) 10.325 2.946 ( -1.771 -1.905 -6.087) 6.620 3.197 ( 1.317 3.315 2.095) 4.137 3.296 ( -7.574 0.543 -2.267) 7.924 3.346 ( 7.213 -4.128 -1.237) 8.402 3.765 ( -1.263 5.130 2.757) 5.959 3.933 ( 2.863 -3.390 1.066) 4.564 4.029 ( -0.678 -0.190 -4.738) 4.790 4.219 ( 1.079 2.258 2.671) 3.660 4.259 ( 1.336 -1.017 4.155) 4.482 4.369 ( -1.894 -2.255 9.734) 10.170 4.988 ( -0.159 2.776 2.007) 3.429 5.007 ( -1.529 -1.124 4.403) 4.794 7.215 ( -4.875 5.068 -8.960) 11.390 7.849 ( -2.935 2.634 -13.514) 14.078 8.154 ( -0.589 1.732 8.174) 8.376 8.584 ( -4.245 4.275 -2.628) 6.573 8.683 ( -2.368 -0.728 -3.432) 4.233 8.954 ( 4.668 -3.200 7.257) 9.203 9.382 ( -0.799 0.349 0.269) 0.913 9.484 ( 2.642 -2.846 -1.392) 4.125 9.730 ( 1.612 1.283 1.652) 2.641 9.788 ( -4.237 1.693 -7.649) 8.906 23.576 ( 0.156 -0.104 -0.295) 0.349 23.667 ( -0.290 0.232 0.549) 0.663 24.309 ( -4.687 4.820 -8.368) 10.734 24.407 ( 0.604 -1.018 2.345) 2.627 24.450 ( 2.478 -3.198 3.999) 5.689 24.629 ( 1.479 0.187 -3.624) 3.919 24.794 ( -1.782 1.884 -2.650) 3.708 25.443 ( -0.402 -0.091 3.316) 3.342 ======================= Grid point 12 (8/105) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 18.081 3.762 4.875) 19.101 1.345 ( 17.407 0.207 -5.644) 18.301 1.753 ( -4.693 -0.437 0.678) 4.762 1.786 ( 13.068 7.626 -8.252) 17.235 2.231 ( -8.813 -4.426 5.233) 11.164 2.396 ( -3.934 -3.612 4.931) 7.269 2.964 ( -4.156 1.781 -0.000) 4.521 3.171 ( 5.965 -9.814 -1.913) 11.643 3.327 ( -8.385 -3.606 -2.277) 9.407 3.407 ( 5.456 3.669 2.146) 6.917 3.589 ( 0.341 4.937 -1.271) 5.109 3.894 ( -1.701 5.876 -0.681) 6.155 4.071 ( 0.523 -0.996 -2.437) 2.685 4.152 ( 0.887 2.212 -3.574) 4.296 4.269 ( -0.945 -7.274 6.163) 9.580 4.472 ( -0.226 -3.197 10.219) 10.710 4.795 ( -5.640 1.202 -2.986) 6.494 5.024 ( -0.599 -0.635 1.026) 1.347 7.278 ( 6.949 1.539 0.041) 7.117 7.708 ( -4.478 0.597 -6.139) 7.622 8.135 ( -0.838 -2.981 6.110) 6.850 8.378 ( -3.856 -4.227 -4.614) 7.350 8.692 ( -0.278 -0.777 -0.013) 0.825 8.957 ( -0.555 -3.592 0.105) 3.637 9.376 ( -2.767 4.493 2.321) 5.765 9.504 ( -0.538 4.657 -1.501) 4.922 9.673 ( 2.387 0.005 -2.551) 3.493 9.858 ( 1.197 -1.673 -0.701) 2.173 23.580 ( 0.054 -0.107 -0.232) 0.262 23.656 ( -0.294 -0.048 0.296) 0.420 24.211 ( -0.313 -0.581 -4.939) 4.983 24.456 ( 0.506 2.486 3.081) 3.991 24.562 ( -1.126 1.321 1.560) 2.334 24.616 ( 2.383 2.409 0.104) 3.390 24.700 ( -0.924 -1.231 -1.968) 2.498 25.430 ( -0.931 -4.718 0.563) 4.842 ======================= Grid point 13 (9/105) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 13.061 2.381 3.359) 13.695 1.630 ( 14.451 -2.132 -5.876) 15.745 1.670 ( -4.323 1.067 2.339) 5.030 1.863 ( -10.572 -4.208 8.365) 14.122 2.076 ( -2.915 0.088 -0.480) 2.956 2.273 ( -1.939 -2.058 -3.266) 4.320 2.927 ( -2.889 -0.667 -3.848) 4.858 3.046 ( 1.013 -1.264 0.260) 1.640 3.092 ( -2.887 -6.424 -1.000) 7.113 3.576 ( 9.154 -3.380 -2.124) 9.986 3.688 ( -2.375 0.181 6.991) 7.386 3.970 ( -1.716 -5.129 -6.166) 8.202 3.980 ( -2.246 3.482 3.066) 5.155 4.110 ( -1.720 -1.047 4.276) 4.726 4.235 ( 1.130 2.359 -3.637) 4.480 4.399 ( -1.795 -0.792 5.881) 6.199 4.762 ( -1.837 2.426 -3.166) 4.391 5.001 ( -0.324 -0.834 -1.002) 1.343 7.474 ( 8.257 3.086 1.741) 8.985 7.653 ( -3.887 2.076 -2.239) 4.943 8.030 ( -2.994 -3.760 0.911) 4.892 8.242 ( 0.886 -7.771 0.353) 7.829 8.651 ( -0.701 -1.121 0.229) 1.342 8.857 ( -0.079 -5.245 -0.970) 5.335 9.454 ( -1.380 6.603 1.222) 6.856 9.573 ( -0.811 3.774 -1.173) 4.034 9.725 ( 2.212 0.456 -1.298) 2.605 9.839 ( 0.549 -1.915 0.096) 1.995 23.579 ( -0.138 0.206 -0.234) 0.341 23.649 ( -0.099 -0.295 0.073) 0.319 24.224 ( 1.180 0.965 -3.444) 3.766 24.495 ( -1.297 0.702 2.874) 3.230 24.554 ( -3.516 4.322 -0.347) 5.582 24.668 ( 1.168 0.779 -2.819) 3.149 24.751 ( 4.680 0.938 3.970) 6.208 25.282 ( -1.580 -7.795 -0.578) 7.975 ======================= Grid point 14 (10/105) ======================= q-point: ( 0.76 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -5.927 -0.577 3.842) 7.087 1.612 ( 2.837 -4.496 -1.405) 5.499 1.662 ( -3.621 1.866 8.225) 9.178 1.781 ( 4.569 -2.142 -3.021) 5.881 1.997 ( 0.008 -0.217 -2.943) 2.951 2.181 ( -1.318 -2.185 -5.330) 5.909 2.909 ( -1.392 -1.930 1.272) 2.698 2.952 ( 3.731 -1.605 2.340) 4.687 3.235 ( 7.652 7.416 -0.236) 10.659 3.473 ( -6.209 -7.485 1.507) 9.841 3.601 ( 1.054 -7.194 -2.111) 7.571 3.776 ( -0.166 -8.733 -2.668) 9.133 4.031 ( -1.044 3.221 1.575) 3.735 4.141 ( -0.683 2.447 -0.716) 2.640 4.262 ( -2.389 4.158 3.924) 6.196 4.435 ( 2.977 1.357 0.947) 3.406 4.799 ( -0.310 3.149 -2.122) 3.810 4.964 ( -1.329 -1.627 -2.537) 3.294 7.622 ( -5.142 3.300 2.064) 6.449 7.695 ( 6.347 4.204 0.396) 7.623 7.904 ( -1.570 -4.199 -1.953) 4.890 8.096 ( 2.953 -10.084 1.708) 10.646 8.653 ( 1.175 0.663 0.455) 1.423 8.773 ( 1.362 -4.622 -0.864) 4.895 9.539 ( -1.425 4.181 1.076) 4.546 9.623 ( 0.100 2.382 -2.139) 3.203 9.767 ( 0.847 0.585 0.219) 1.052 9.807 ( -0.267 -1.580 0.511) 1.682 23.585 ( -0.109 0.679 -0.211) 0.720 23.641 ( 0.127 -0.585 0.057) 0.601 24.285 ( 1.527 2.418 -1.700) 3.327 24.456 ( -0.229 -2.064 1.088) 2.344 24.581 ( -4.013 5.126 -0.993) 6.585 24.718 ( -0.716 2.984 -0.142) 3.072 24.853 ( 4.961 -0.982 4.170) 6.555 25.093 ( -0.720 -7.926 -2.172) 8.250 ======================= Grid point 16 (11/105) ======================= q-point: ( 0.76 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -2.740 -12.320 -6.178) 14.052 1.487 ( -1.866 4.415 2.260) 5.299 1.653 ( 1.028 0.214 2.091) 2.340 1.902 ( 1.231 8.355 4.065) 9.373 1.991 ( 1.087 -1.012 -2.401) 2.824 2.241 ( 4.680 2.370 -2.759) 5.927 2.842 ( 3.719 -3.287 0.860) 5.037 3.078 ( 4.803 -1.115 4.937) 6.977 3.252 ( -4.138 -2.863 0.207) 5.036 3.434 ( -0.670 -6.347 -1.329) 6.519 3.520 ( 2.727 7.411 -2.787) 8.374 3.677 ( 4.524 -3.122 -5.758) 7.961 4.043 ( -1.997 2.196 1.361) 3.265 4.190 ( 1.180 1.398 1.496) 2.363 4.293 ( -0.814 0.960 1.509) 1.965 4.491 ( 0.889 -0.129 6.989) 7.046 4.855 ( -1.276 2.891 -1.060) 3.333 4.903 ( -0.585 -0.990 -5.431) 5.551 7.577 ( -5.453 3.375 2.416) 6.853 7.702 ( -4.071 -5.618 -2.807) 7.485 7.940 ( 5.960 2.616 2.368) 6.926 8.042 ( 6.723 -4.564 -1.993) 8.367 8.677 ( 0.690 -1.587 1.649) 2.391 8.763 ( 4.100 -0.516 -1.361) 4.351 9.546 ( -3.401 1.583 0.957) 3.872 9.654 ( -0.806 0.473 -0.735) 1.189 9.752 ( -0.839 -1.148 -0.413) 1.481 9.802 ( 0.903 0.072 0.473) 1.022 23.598 ( -0.049 0.627 0.319) 0.706 23.633 ( 0.268 -0.528 -0.296) 0.662 24.361 ( 1.169 1.590 1.581) 2.528 24.414 ( 0.551 -2.111 -1.239) 2.509 24.598 ( -2.375 3.413 -1.487) 4.416 24.717 ( -5.112 1.492 0.648) 5.365 24.806 ( -1.994 -4.065 3.292) 5.598 25.089 ( 8.192 -1.059 -2.519) 8.635 ======================= Grid point 18 (12/105) ======================= q-point: (-0.24 -0.01 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.679 -15.853 -8.904) 18.195 1.415 ( -3.431 -8.814 -0.651) 9.481 1.725 ( -0.913 6.399 3.639) 7.418 2.037 ( 0.595 3.937 5.816) 7.049 2.155 ( 4.566 8.642 1.959) 9.969 2.327 ( 1.857 -0.035 -4.358) 4.737 2.915 ( 4.929 -0.499 -3.252) 5.926 3.046 ( 3.985 -6.691 1.686) 7.968 3.156 ( -3.716 -1.276 6.182) 7.325 3.458 ( 10.269 -0.082 -2.719) 10.623 3.613 ( -5.048 10.289 -8.906) 14.515 3.829 ( 5.081 0.422 0.320) 5.109 4.064 ( -1.302 2.984 1.464) 3.569 4.166 ( -4.581 -2.031 -0.221) 5.016 4.283 ( 2.301 -1.071 0.118) 2.541 4.474 ( 1.622 -3.149 12.175) 12.680 4.840 ( -3.414 2.655 0.344) 4.339 4.938 ( 1.795 1.008 -5.386) 5.766 7.477 ( -3.266 -7.642 -1.417) 8.430 7.591 ( -1.977 4.193 -0.829) 4.709 8.060 ( 3.279 1.517 0.850) 3.712 8.173 ( 7.827 1.911 -2.042) 8.312 8.646 ( -0.245 -1.447 0.942) 1.743 8.873 ( 5.390 1.442 -1.057) 5.679 9.476 ( -5.534 0.308 2.723) 6.175 9.593 ( -4.318 -0.549 -0.322) 4.365 9.732 ( -0.007 -0.814 -1.790) 1.967 9.820 ( 1.891 -0.935 -0.237) 2.123 23.600 ( -0.074 -0.305 0.737) 0.801 23.636 ( 0.229 0.327 -0.545) 0.675 24.314 ( -0.637 -4.103 -1.324) 4.358 24.458 ( 0.513 2.705 3.005) 4.076 24.591 ( -4.979 -1.229 3.486) 6.201 24.631 ( -0.196 2.070 -3.244) 3.853 24.731 ( -2.555 -0.726 -0.800) 2.773 25.254 ( 8.086 0.874 -1.370) 8.248 ======================= Grid point 19 (13/105) ======================= q-point: (-0.24 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 7.032 -16.796 -7.991) 19.884 1.101 ( -1.821 -15.903 -2.227) 16.161 1.805 ( -2.325 3.424 1.211) 4.312 1.905 ( -6.609 -10.681 -0.999) 12.600 2.365 ( 0.357 5.571 4.758) 7.335 2.431 ( 3.560 4.066 0.998) 5.496 2.936 ( -2.108 2.757 -0.955) 3.599 3.020 ( 5.229 -4.523 0.449) 6.928 3.182 ( 7.740 -0.088 2.829) 8.241 3.643 ( -2.324 -3.079 -5.183) 6.461 3.716 ( 0.267 5.484 -4.678) 7.213 3.793 ( -5.493 3.145 2.741) 6.898 3.979 ( -5.057 3.462 -0.701) 6.169 4.151 ( 1.757 -2.486 -0.229) 3.053 4.361 ( 7.673 0.288 5.726) 9.579 4.440 ( 0.873 -4.033 6.085) 7.352 4.844 ( -3.547 5.260 1.347) 6.486 4.994 ( 2.159 0.651 -1.265) 2.586 7.282 ( -1.665 -6.918 -1.581) 7.289 7.679 ( 0.496 5.462 -5.435) 7.721 8.148 ( 2.729 1.220 5.331) 6.112 8.372 ( 5.917 4.559 -5.186) 9.093 8.624 ( -0.014 -0.167 -0.253) 0.303 8.992 ( 3.172 0.994 -0.072) 3.325 9.378 ( -3.747 0.488 3.362) 5.058 9.502 ( -5.297 0.899 -1.283) 5.524 9.700 ( -0.947 -1.607 -2.379) 3.023 9.840 ( 2.446 -1.471 -0.979) 3.017 23.589 ( -0.186 -0.452 0.097) 0.499 23.650 ( 0.243 0.530 0.183) 0.611 24.242 ( -0.666 -1.212 -3.723) 3.972 24.461 ( -1.555 -1.628 3.525) 4.183 24.522 ( -1.073 0.224 5.791) 5.894 24.654 ( -3.492 0.441 -4.376) 5.616 24.694 ( 1.416 1.528 -2.786) 3.478 25.409 ( 5.525 1.104 0.138) 5.636 ======================= Grid point 20 (14/105) ======================= q-point: (-0.47 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 0.447 -13.475 -2.611) 13.733 1.564 ( 1.144 6.966 -2.546) 7.505 1.611 ( 1.453 -3.712 -1.097) 4.135 2.006 ( 2.920 -2.943 -3.130) 5.195 2.094 ( -5.826 5.823 5.083) 9.680 2.347 ( -1.289 -0.847 2.872) 3.260 2.908 ( 0.583 0.586 -0.917) 1.235 3.165 ( 6.206 -5.961 6.285) 10.656 3.381 ( 1.442 0.633 -4.760) 5.013 3.505 ( -12.135 -0.956 1.386) 12.251 3.562 ( 3.987 6.296 -2.507) 7.862 3.951 ( 0.030 -1.801 -3.726) 4.139 4.027 ( 1.194 0.021 -0.727) 1.397 4.243 ( 0.469 -3.274 4.235) 5.373 4.265 ( 1.665 1.272 1.753) 2.732 4.354 ( -2.042 -0.418 -0.710) 2.202 4.665 ( 0.448 2.645 1.529) 3.087 5.011 ( -0.243 -0.051 0.574) 0.625 7.433 ( -1.206 -7.608 -1.547) 7.857 7.605 ( 1.185 8.765 -0.234) 8.848 8.094 ( -0.003 -0.544 1.531) 1.624 8.442 ( -0.773 2.516 -1.867) 3.227 8.684 ( 1.138 -0.024 -0.510) 1.247 9.014 ( -0.521 -1.217 0.317) 1.362 9.240 ( 0.084 2.389 0.324) 2.412 9.480 ( 0.429 -0.085 -0.591) 0.735 9.736 ( -0.240 -0.712 -0.486) 0.895 9.888 ( 0.081 -0.066 0.092) 0.139 23.591 ( 0.015 -0.063 -0.107) 0.125 23.642 ( 0.026 0.066 0.213) 0.224 24.327 ( 0.477 0.454 -2.450) 2.537 24.386 ( -0.831 -0.617 0.751) 1.279 24.450 ( 1.580 -0.115 2.209) 2.718 24.658 ( -1.156 0.455 -1.305) 1.802 24.729 ( -0.325 0.662 -0.828) 1.109 25.443 ( 0.174 -0.097 0.903) 0.924 ======================= Grid point 21 (15/105) ======================= q-point: (-0.47 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 3.833 -15.468 -4.825) 16.650 1.481 ( 2.006 -13.997 -7.576) 16.041 1.738 ( -0.480 7.507 0.836) 7.568 1.931 ( 0.657 -4.350 -4.274) 6.133 2.122 ( -2.447 4.952 4.552) 7.158 2.270 ( -2.108 -0.908 6.553) 6.943 2.955 ( 1.348 -0.875 1.629) 2.288 3.207 ( 1.027 -3.121 0.715) 3.362 3.238 ( -4.152 0.387 3.759) 5.615 3.477 ( -0.556 5.925 -5.509) 8.110 3.650 ( -1.688 -0.865 -2.982) 3.534 3.932 ( 2.032 2.154 -2.677) 3.992 4.062 ( -1.125 1.755 7.406) 7.694 4.149 ( -2.549 -3.222 -0.106) 4.110 4.244 ( 0.407 -3.726 -2.743) 4.645 4.314 ( -1.859 -0.355 2.503) 3.138 4.793 ( 3.520 4.350 2.850) 6.280 4.987 ( -0.861 -1.669 3.181) 3.694 7.308 ( 0.739 -4.247 -3.291) 5.423 7.795 ( 1.235 7.953 -0.202) 8.051 8.052 ( -3.128 -1.107 0.391) 3.341 8.434 ( -6.195 4.516 -0.524) 7.684 8.710 ( -0.662 2.033 -2.276) 3.123 8.950 ( -2.232 -0.839 0.533) 2.443 9.350 ( 3.721 2.183 0.324) 4.326 9.535 ( 4.302 0.534 -1.301) 4.526 9.708 ( 0.359 -1.577 -1.185) 2.005 9.868 ( -1.789 -0.598 0.129) 1.891 23.588 ( -0.169 -0.095 -0.515) 0.550 23.647 ( 0.142 0.139 0.627) 0.657 24.325 ( -1.599 0.038 -4.844) 5.101 24.410 ( 2.700 0.557 0.864) 2.889 24.489 ( 3.351 -1.686 3.411) 5.071 24.647 ( -0.616 0.646 -1.916) 2.114 24.742 ( -0.468 2.531 -1.980) 3.248 25.400 ( -4.031 -0.199 2.385) 4.688 ======================= Grid point 22 (16/105) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 9.816 -5.319 -11.461) 16.000 1.185 ( 1.726 -15.385 -11.080) 19.038 1.831 ( 0.103 2.573 0.698) 2.668 1.918 ( 4.563 -3.900 -3.763) 7.084 2.203 ( 1.737 2.846 7.768) 8.453 2.266 ( -0.832 3.712 6.816) 7.806 2.918 ( -0.502 -1.366 4.332) 4.570 3.102 ( -4.118 2.077 -2.540) 5.265 3.231 ( -4.551 -4.219 -3.502) 7.125 3.563 ( -2.407 9.483 -1.760) 9.941 3.668 ( 6.622 -0.450 -1.697) 6.851 3.998 ( -0.701 1.703 2.872) 3.411 4.032 ( 0.301 -2.456 6.131) 6.612 4.131 ( -3.836 -0.920 3.716) 5.419 4.187 ( -0.519 -2.261 -4.349) 4.929 4.262 ( 2.323 2.275 -0.794) 3.347 4.890 ( -1.567 -1.291 5.602) 5.959 4.945 ( 2.404 0.504 2.183) 3.286 7.294 ( 2.629 -1.312 -4.750) 5.585 7.921 ( -4.605 -0.893 5.544) 7.262 7.963 ( -1.202 6.014 -6.958) 9.275 8.419 ( -5.293 6.241 -0.407) 8.193 8.699 ( -3.200 0.175 -3.130) 4.480 8.940 ( -0.456 2.420 0.389) 2.493 9.393 ( 1.086 -2.225 -0.015) 2.476 9.605 ( 1.726 -2.448 0.363) 3.017 9.719 ( 1.981 -0.187 0.766) 2.132 9.812 ( -1.470 0.455 -2.109) 2.611 23.584 ( -0.052 0.004 -0.153) 0.162 23.649 ( -0.095 0.021 0.402) 0.414 24.310 ( -1.091 1.308 -2.896) 3.360 24.421 ( 1.114 -2.410 1.422) 3.012 24.481 ( 0.818 -3.623 2.355) 4.398 24.673 ( 0.167 1.664 -0.251) 1.691 24.819 ( 0.689 2.834 -6.043) 6.709 25.326 ( -3.285 2.076 2.895) 4.846 ======================= Grid point 23 (17/105) ======================= q-point: (-0.47 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 10.871 -6.470 -10.070) 16.169 1.225 ( 14.982 6.680 -10.653) 19.560 1.797 ( -6.734 -0.969 -0.594) 6.829 1.930 ( 4.496 -2.691 -1.096) 5.353 2.238 ( -1.921 0.709 7.275) 7.558 2.351 ( 1.391 0.875 6.959) 7.151 2.938 ( 1.153 2.893 5.303) 6.150 2.984 ( -2.498 -4.087 -1.969) 5.179 3.212 ( -0.181 9.174 -5.130) 10.512 3.670 ( 2.912 -6.073 3.189) 7.452 3.769 ( -3.522 4.693 -4.973) 7.691 3.879 ( -2.596 -6.287 -5.210) 8.568 3.992 ( -1.373 2.744 -1.289) 3.328 4.107 ( 7.089 0.816 5.581) 9.059 4.245 ( -0.609 2.948 3.255) 4.434 4.350 ( 0.253 2.573 2.115) 3.340 4.773 ( -3.506 -3.734 5.065) 7.203 5.005 ( 1.193 0.390 0.969) 1.585 7.339 ( 5.073 -1.690 -4.141) 6.763 7.763 ( -8.743 0.135 -1.415) 8.858 8.061 ( 0.751 2.447 2.532) 3.600 8.473 ( -5.177 7.591 -4.909) 10.418 8.639 ( -0.557 -0.129 -1.093) 1.234 8.984 ( 0.413 1.555 0.561) 1.704 9.338 ( -1.910 -2.832 0.777) 3.503 9.515 ( -0.690 -4.337 -0.067) 4.392 9.728 ( 1.182 -0.942 -0.762) 1.693 9.860 ( 0.870 2.062 -0.472) 2.287 23.587 ( 0.093 0.193 0.132) 0.251 23.645 ( -0.137 -0.113 0.232) 0.292 24.325 ( -0.688 1.336 -2.679) 3.072 24.400 ( 2.052 -2.452 2.500) 4.059 24.425 ( -0.683 -0.873 1.947) 2.240 24.692 ( 0.346 -0.495 -0.034) 0.605 24.790 ( -3.357 -1.592 -6.066) 7.114 25.385 ( 0.427 4.633 2.409) 5.239 ======================= Grid point 25 (18/105) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -11.417 2.850 5.522) 12.998 1.488 ( -9.876 -4.822 7.673) 13.404 1.640 ( 7.115 2.601 -0.463) 7.590 1.949 ( 2.341 -1.804 -0.770) 3.053 2.164 ( 4.938 -0.323 -4.621) 6.770 2.354 ( 0.847 -0.005 -3.228) 3.337 2.949 ( -0.335 4.464 -0.871) 4.561 3.039 ( -6.842 -5.599 -4.894) 10.105 3.236 ( -2.194 -10.704 3.849) 11.585 3.599 ( 10.401 3.473 4.323) 11.786 3.687 ( 0.754 4.398 -0.567) 4.498 3.910 ( -2.382 0.064 6.625) 7.040 3.986 ( -0.306 -3.695 -1.143) 3.880 4.209 ( -1.613 -3.708 0.948) 4.153 4.263 ( -3.726 1.498 -7.272) 8.307 4.329 ( 1.872 -2.926 -2.101) 4.060 4.717 ( 1.846 4.644 -2.099) 5.420 5.014 ( 0.090 -0.015 0.357) 0.368 7.467 ( -7.614 2.231 2.276) 8.254 7.592 ( 8.623 -0.003 0.758) 8.657 8.078 ( -0.692 -1.708 -2.220) 2.885 8.386 ( 3.179 -6.490 3.438) 8.003 8.647 ( -1.081 -1.474 0.726) 1.967 8.981 ( 0.624 -3.871 -0.063) 3.922 9.309 ( 0.814 6.206 -1.424) 6.419 9.512 ( -0.352 3.388 -0.241) 3.415 9.742 ( -0.227 0.464 0.428) 0.670 9.871 ( -0.349 -1.555 0.283) 1.618 23.588 ( -0.073 -0.219 -0.443) 0.500 23.644 ( 0.016 0.156 0.154) 0.220 24.327 ( -0.573 -0.022 -1.194) 1.325 24.402 ( 1.164 0.716 -0.341) 1.408 24.446 ( -2.444 1.946 -1.341) 3.400 24.697 ( 0.458 2.034 0.181) 2.093 24.728 ( 2.542 -0.036 3.826) 4.594 25.393 ( -0.377 -4.864 -0.540) 4.908 ======================= Grid point 26 (19/105) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -11.435 1.327 14.197) 18.278 1.277 ( -7.518 10.193 5.925) 13.983 1.791 ( 4.139 -1.829 -0.870) 4.608 1.969 ( -0.113 -0.445 -3.054) 3.089 2.191 ( 3.162 -2.679 -6.889) 8.039 2.291 ( -2.971 -4.621 -4.058) 6.830 2.917 ( -0.536 0.440 -3.776) 3.839 3.049 ( 1.592 -5.048 1.484) 5.497 3.127 ( 4.483 7.555 6.325) 10.825 3.536 ( 0.755 -11.575 3.028) 11.988 3.765 ( -3.121 -3.542 -2.819) 5.499 3.933 ( 6.785 0.761 2.804) 7.381 4.066 ( -0.512 7.303 -5.546) 9.185 4.093 ( -3.259 0.075 1.012) 3.414 4.178 ( -0.084 -3.749 -5.657) 6.787 4.305 ( -1.736 -0.684 3.295) 3.787 4.847 ( 2.554 3.153 -4.701) 6.210 4.988 ( -1.691 -1.201 -0.059) 2.075 7.379 ( -6.077 2.596 3.697) 7.572 7.776 ( 8.518 1.551 2.197) 8.933 7.990 ( -2.200 -4.810 -2.357) 5.791 8.316 ( 5.366 -7.881 2.498) 9.856 8.650 ( 1.671 0.553 1.381) 2.237 8.917 ( 1.650 -4.732 0.029) 5.011 9.416 ( -1.197 4.543 -0.809) 4.767 9.607 ( 1.074 4.465 -0.899) 4.679 9.745 ( -0.803 0.797 0.201) 1.149 9.813 ( -1.111 -2.510 1.683) 3.220 23.584 ( -0.080 0.007 -0.306) 0.316 23.647 ( 0.137 -0.033 0.003) 0.141 24.302 ( -0.369 -0.835 1.637) 1.874 24.442 ( -0.203 1.789 -0.549) 1.882 24.483 ( -0.457 4.613 -3.911) 6.065 24.686 ( -0.956 -0.820 -0.218) 1.279 24.812 ( 1.739 0.186 6.289) 6.527 25.279 ( 1.442 -5.832 -1.781) 6.266 ======================= Grid point 27 (20/105) ======================= q-point: ( 0.53 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -5.755 13.423 5.002) 15.437 1.481 ( 0.798 14.730 8.446) 16.999 1.739 ( -0.091 -6.121 -2.111) 6.475 1.911 ( 1.990 -6.345 -4.293) 7.915 2.120 ( -1.263 -4.589 -3.085) 5.671 2.252 ( 0.180 3.020 -2.658) 4.027 2.959 ( 1.651 2.137 -2.430) 3.633 3.066 ( 5.752 -1.685 3.953) 7.180 3.297 ( -1.252 -3.498 -0.849) 3.811 3.424 ( 4.735 1.325 4.829) 6.891 3.641 ( -0.706 -2.490 -2.391) 3.524 3.946 ( 1.682 -2.789 -5.458) 6.356 4.030 ( -0.790 -2.739 -4.439) 5.275 4.134 ( -0.169 0.597 2.620) 2.692 4.251 ( 1.806 2.737 -1.568) 3.635 4.287 ( -0.863 3.951 5.072) 6.487 4.855 ( -2.519 -3.262 -1.611) 4.425 4.972 ( 0.517 1.927 -2.864) 3.490 7.348 ( -3.531 4.413 2.819) 6.316 7.825 ( -1.926 -7.441 0.882) 7.737 7.963 ( 5.923 2.582 -0.554) 6.485 8.308 ( 6.697 -5.269 -0.488) 8.535 8.685 ( 1.635 -1.238 2.241) 3.038 8.891 ( 3.505 -2.110 -0.161) 4.094 9.431 ( -3.942 1.306 -0.498) 4.182 9.617 ( -3.722 -0.772 0.466) 3.830 9.727 ( -1.512 0.809 0.891) 1.933 9.822 ( 2.731 0.962 0.521) 2.942 23.585 ( 0.030 0.097 0.285) 0.303 23.648 ( 0.090 -0.113 -0.333) 0.363 24.299 ( 0.841 0.186 4.139) 4.228 24.452 ( -1.620 0.537 -1.534) 2.294 24.557 ( -2.563 3.582 -3.712) 5.760 24.639 ( -0.503 -1.371 0.147) 1.467 24.755 ( -1.707 -3.109 4.355) 5.616 25.297 ( 6.255 -1.096 -1.822) 6.607 ======================= Grid point 28 (21/105) ======================= q-point: ( 0.53 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -2.988 13.165 1.586) 13.593 1.561 ( -0.056 -9.108 -4.032) 9.961 1.677 ( -4.015 2.148 3.536) 5.766 1.908 ( 9.085 -2.356 -3.938) 10.178 2.089 ( -0.761 2.196 1.948) 3.033 2.318 ( 0.558 2.824 -0.946) 3.031 2.957 ( -3.682 -0.337 1.652) 4.050 3.179 ( 5.907 -6.128 1.389) 8.624 3.271 ( 10.528 0.095 -0.206) 10.531 3.430 ( -6.352 4.640 -3.725) 8.704 3.667 ( -2.038 1.026 0.220) 2.292 3.923 ( -0.746 0.544 1.744) 1.974 4.015 ( 4.018 -2.590 -4.495) 6.562 4.205 ( 4.737 1.995 1.018) 5.240 4.298 ( -0.544 0.283 -5.168) 5.204 4.311 ( -0.630 0.409 8.202) 8.236 4.722 ( -4.255 -2.440 -0.586) 4.940 5.007 ( 0.191 0.615 -1.411) 1.551 7.425 ( -0.575 7.508 0.814) 7.574 7.634 ( -1.786 -8.551 -0.249) 8.739 8.076 ( 1.981 0.953 -0.689) 2.304 8.370 ( 6.275 -1.595 -0.181) 6.477 8.674 ( 1.281 -1.700 0.241) 2.142 8.966 ( 4.255 0.839 -0.162) 4.340 9.313 ( -6.454 -1.266 0.637) 6.608 9.524 ( -3.567 -0.683 1.097) 3.794 9.735 ( -0.181 1.015 0.512) 1.151 9.874 ( 1.456 0.064 -0.315) 1.491 23.589 ( 0.204 0.028 0.547) 0.584 23.645 ( -0.175 -0.087 -0.445) 0.486 24.330 ( 0.741 0.342 6.255) 6.308 24.396 ( -2.184 -0.598 -2.979) 3.742 24.488 ( -2.676 -1.582 -0.942) 3.248 24.660 ( -0.940 1.972 -1.107) 2.449 24.715 ( 0.787 -0.410 0.547) 1.043 25.399 ( 4.560 -0.258 -1.047) 4.686 ======================= Grid point 29 (22/105) ======================= q-point: ( 0.29 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -2.250 17.866 -3.741) 18.391 1.218 ( -11.176 16.253 6.720) 20.838 1.744 ( 2.778 6.584 5.432) 8.977 1.799 ( 3.998 4.113 0.061) 5.736 2.321 ( 4.262 -7.032 -4.716) 9.479 2.449 ( 1.475 -3.637 -3.773) 5.445 2.928 ( -1.335 -4.012 -0.777) 4.299 3.175 ( -9.735 6.560 -2.152) 11.934 3.322 ( -4.261 -1.186 -0.919) 4.517 3.463 ( 11.215 5.107 1.040) 12.367 3.604 ( 5.727 -7.403 7.084) 11.738 3.822 ( -2.199 0.825 1.353) 2.710 3.994 ( -5.333 -2.673 1.632) 6.185 4.162 ( 0.721 3.141 1.253) 3.457 4.393 ( 4.447 0.575 -3.623) 5.765 4.485 ( -2.598 -0.206 -10.161) 10.490 4.790 ( 1.274 -6.616 0.016) 6.738 5.023 ( -0.785 -0.956 -0.445) 1.315 7.265 ( 0.133 6.895 1.013) 6.970 7.693 ( -0.889 -5.352 5.638) 7.825 8.170 ( 0.488 -1.838 -5.729) 6.036 8.431 ( 0.559 -3.827 5.425) 6.662 8.663 ( -3.457 0.424 0.562) 3.528 9.007 ( 1.388 0.302 -1.323) 1.942 9.337 ( 0.446 -4.112 -1.814) 4.516 9.445 ( -0.434 0.846 1.501) 1.777 9.682 ( 0.804 2.362 2.136) 3.284 9.870 ( -0.532 0.776 1.019) 1.387 23.584 ( 0.281 0.280 0.177) 0.434 23.654 ( -0.208 -0.452 -0.372) 0.621 24.227 ( 0.877 -0.122 4.882) 4.962 24.433 ( 0.444 0.760 -3.562) 3.669 24.540 ( -1.738 1.015 -5.486) 5.843 24.599 ( 1.489 0.406 4.044) 4.329 24.710 ( -0.160 -1.610 2.615) 3.075 25.472 ( -0.605 -1.019 -0.810) 1.435 ======================= Grid point 30 (23/105) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -6.371 16.479 3.225) 17.960 1.385 ( -1.413 12.670 2.883) 13.070 1.690 ( 2.248 -7.097 -4.051) 8.476 2.006 ( 2.573 -1.646 -5.040) 5.894 2.238 ( -1.248 -6.877 -2.329) 7.367 2.340 ( -0.943 -3.983 4.952) 6.424 2.925 ( 3.176 1.153 1.109) 3.556 3.151 ( -6.874 7.506 -3.908) 10.902 3.207 ( -7.408 2.466 -1.663) 7.983 3.478 ( 5.630 -11.041 7.453) 14.462 3.681 ( -8.204 -3.340 1.042) 8.919 3.832 ( 4.585 4.708 -0.351) 6.581 3.981 ( 4.594 2.996 2.847) 6.179 4.152 ( -2.443 -1.862 2.638) 4.049 4.337 ( -2.470 -2.121 -2.735) 4.252 4.511 ( -1.601 2.587 -10.613) 11.041 4.752 ( 5.236 -3.958 -0.917) 6.627 4.972 ( -1.566 -1.556 3.509) 4.146 7.433 ( 1.432 8.097 1.080) 8.293 7.575 ( -0.115 -4.931 0.856) 5.006 8.103 ( -1.206 -2.981 -0.300) 3.230 8.328 ( -7.436 -0.136 2.161) 7.745 8.644 ( -0.493 1.961 -0.474) 2.077 8.970 ( -4.131 -1.174 1.019) 4.414 9.357 ( 6.344 -1.348 -2.974) 7.135 9.509 ( 3.928 1.455 0.553) 4.226 9.730 ( 0.182 1.286 0.886) 1.573 9.856 ( -1.604 0.320 0.902) 1.868 23.597 ( 0.278 0.362 -0.389) 0.600 23.640 ( -0.239 -0.452 0.195) 0.547 24.285 ( 2.156 2.987 2.483) 4.443 24.478 ( -0.408 -0.977 -2.603) 2.810 24.502 ( 2.644 -0.641 -5.643) 6.265 24.633 ( 0.642 -0.601 3.836) 3.935 24.696 ( 0.308 0.775 1.498) 1.715 25.388 ( -5.430 -1.053 0.772) 5.585 ======================= Grid point 31 (24/105) ======================= q-point: (-0.71 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -1.181 9.000 2.035) 9.302 1.465 ( 0.194 -0.671 -1.303) 1.478 1.667 ( -0.635 2.875 1.491) 3.300 1.899 ( 0.795 -10.401 -5.406) 11.749 2.033 ( -3.213 -2.145 1.694) 4.219 2.300 ( -1.081 -3.253 2.657) 4.337 2.949 ( -5.126 2.014 0.770) 5.561 3.138 ( -1.765 -1.305 -4.129) 4.677 3.202 ( -0.245 5.480 -2.168) 5.899 3.454 ( 3.307 -0.183 2.830) 4.357 3.515 ( -4.426 1.818 7.032) 8.505 3.823 ( -8.557 -0.389 1.867) 8.767 4.005 ( 2.004 -2.524 -1.260) 3.461 4.196 ( 1.439 -0.011 -0.922) 1.709 4.279 ( 0.397 -0.459 -0.327) 0.689 4.499 ( -0.581 -0.915 -10.523) 10.579 4.799 ( 4.246 -1.391 0.574) 4.504 4.913 ( -1.122 -1.674 6.909) 7.197 7.495 ( 2.941 -3.599 -2.827) 5.440 7.638 ( 2.509 6.402 3.056) 7.525 8.030 ( -3.284 -0.577 -1.502) 3.657 8.185 ( -8.270 2.614 2.506) 9.028 8.690 ( -0.583 3.057 -2.239) 3.834 8.855 ( -5.175 -0.345 1.417) 5.377 9.461 ( 5.571 -0.977 -1.342) 5.813 9.611 ( 3.342 0.641 -0.264) 3.413 9.744 ( 0.099 0.560 0.240) 0.617 9.826 ( -1.562 -0.233 0.510) 1.660 23.600 ( -0.185 -0.317 -0.716) 0.804 23.635 ( 0.061 0.196 0.624) 0.657 24.390 ( -0.706 1.983 -1.048) 2.351 24.401 ( 0.861 -1.559 -0.230) 1.796 24.583 ( 1.144 -2.585 0.551) 2.880 24.617 ( 3.046 1.009 -0.573) 3.259 24.756 ( 2.821 2.497 -1.112) 3.928 25.246 ( -7.680 -0.097 1.970) 7.929 ======================= Grid point 33 (25/105) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 6.559 -3.976 -7.535) 10.752 1.627 ( 0.911 -3.571 -4.161) 5.559 1.656 ( -2.451 6.775 1.489) 7.357 1.792 ( 1.514 1.950 3.213) 4.052 2.039 ( -1.885 2.217 4.316) 5.205 2.185 ( -1.357 -2.592 3.931) 4.900 2.915 ( -1.988 1.960 -2.296) 3.615 3.026 ( -3.463 -2.604 -0.756) 4.398 3.352 ( 2.456 0.415 -0.209) 2.499 3.410 ( -6.005 1.798 -3.533) 7.195 3.585 ( 0.696 8.466 0.880) 8.540 3.782 ( 0.196 7.170 7.686) 10.513 4.011 ( 1.097 -1.075 0.539) 1.628 4.135 ( -0.452 -4.341 0.217) 4.370 4.253 ( -1.092 -3.000 -5.133) 6.045 4.466 ( -0.057 -2.496 -5.452) 5.996 4.798 ( -0.088 -2.909 4.026) 4.968 4.924 ( 2.761 1.045 4.126) 5.074 7.517 ( 5.188 -2.679 -4.711) 7.502 7.753 ( 0.587 -0.184 6.102) 6.133 7.939 ( -5.537 2.310 -4.186) 7.316 8.172 ( -4.497 8.765 0.603) 9.870 8.691 ( -2.709 -0.159 -1.907) 3.317 8.813 ( -2.652 4.439 1.295) 5.330 9.503 ( 2.348 -2.987 -1.581) 4.116 9.625 ( 0.252 -2.522 2.913) 3.861 9.767 ( 0.667 0.002 -1.270) 1.435 9.804 ( -0.216 0.803 -0.187) 0.852 23.586 ( -0.178 -0.540 0.021) 0.569 23.643 ( 0.002 0.363 0.079) 0.372 24.316 ( -1.678 -2.033 0.225) 2.645 24.459 ( 0.532 1.061 0.013) 1.187 24.524 ( 0.857 -3.710 0.516) 3.843 24.680 ( 2.810 -1.594 0.357) 3.250 24.896 ( 1.189 4.368 -5.604) 7.204 25.128 ( -4.840 3.115 3.821) 6.909 ======================= Grid point 34 (26/105) ======================= q-point: (-0.71 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 4.260 -3.684 -4.075) 6.952 1.638 ( 9.626 1.412 -12.890) 16.149 1.671 ( -4.916 0.907 0.100) 5.000 1.856 ( -6.624 4.716 1.958) 8.363 2.033 ( 0.424 3.115 3.970) 5.064 2.223 ( 3.154 1.806 7.244) 8.105 2.875 ( 1.671 -1.781 2.103) 3.222 3.022 ( 0.434 -1.140 2.927) 3.171 3.173 ( -6.897 4.882 -6.129) 10.439 3.605 ( 3.658 5.737 -0.101) 6.805 3.729 ( -3.144 2.950 -0.819) 4.388 3.915 ( 0.933 2.747 0.316) 2.918 4.000 ( -1.244 3.770 4.176) 5.762 4.075 ( 1.484 -3.069 -1.121) 3.588 4.200 ( 3.313 -2.021 -3.193) 5.025 4.394 ( -0.950 -2.597 -0.956) 2.926 4.744 ( 0.301 -2.565 1.709) 3.097 4.986 ( 1.397 0.614 2.531) 2.956 7.567 ( 4.930 -2.562 -2.429) 6.063 7.630 ( -7.475 -2.505 -0.563) 7.903 7.974 ( 1.797 3.154 2.651) 4.495 8.294 ( -3.729 9.993 -2.878) 11.048 8.646 ( -0.485 0.112 -0.516) 0.717 8.874 ( -1.645 5.643 0.818) 5.934 9.433 ( 0.626 -6.710 -0.790) 6.785 9.563 ( 0.206 -3.583 1.769) 4.001 9.757 ( -0.955 -0.346 -0.258) 1.048 9.839 ( 0.439 1.581 0.036) 1.641 23.577 ( 0.017 -0.114 0.299) 0.320 23.648 ( 0.073 0.114 -0.059) 0.148 24.255 ( -1.871 -0.737 2.838) 3.479 24.470 ( 1.430 -1.778 -1.129) 2.546 24.491 ( 2.287 -2.409 -1.054) 3.485 24.680 ( 0.180 -1.050 1.734) 2.035 24.851 ( -5.574 -1.106 -4.533) 7.269 25.246 ( 2.080 7.600 1.773) 8.077 ======================= Grid point 36 (27/105) ======================= q-point: ( 0.29 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -13.927 -2.932 -4.051) 14.797 1.585 ( -2.108 -3.639 2.383) 4.833 1.688 ( -2.805 -0.486 -5.035) 5.784 1.957 ( -3.192 2.990 0.693) 4.428 2.066 ( 5.738 1.878 -0.959) 6.113 2.326 ( 3.500 3.221 0.232) 4.762 2.899 ( 2.273 -2.324 2.982) 4.412 3.110 ( 9.778 5.687 4.423) 12.145 3.295 ( -3.875 12.803 -1.774) 13.494 3.530 ( -7.019 -9.274 -4.714) 12.550 3.630 ( -2.686 -3.710 2.625) 5.279 3.887 ( -0.523 -3.211 0.248) 3.263 4.068 ( 0.143 0.215 1.715) 1.734 4.164 ( -0.015 0.609 4.659) 4.699 4.234 ( 2.790 6.404 -3.772) 7.939 4.434 ( 3.592 2.659 -6.735) 8.083 4.716 ( 2.268 -2.373 1.271) 3.520 5.008 ( 0.981 -0.125 0.788) 1.264 7.432 ( -8.718 -1.333 -1.308) 8.916 7.617 ( 4.926 -1.673 1.682) 5.467 8.085 ( 3.824 2.031 -0.120) 4.332 8.367 ( -2.552 4.817 0.166) 5.454 8.681 ( 0.761 1.467 -0.576) 1.750 8.957 ( -0.481 4.569 0.850) 4.673 9.321 ( 2.310 -6.133 -1.195) 6.661 9.500 ( 0.086 -3.394 1.174) 3.592 9.722 ( -2.310 0.082 0.729) 2.424 9.869 ( -0.043 1.049 0.555) 1.188 23.580 ( -0.007 0.314 0.277) 0.419 23.651 ( 0.272 -0.127 -0.176) 0.348 24.222 ( -1.317 0.608 4.061) 4.312 24.449 ( 1.032 -2.296 -1.742) 3.061 24.521 ( 2.721 -0.304 -2.564) 3.751 24.651 ( -1.392 -1.276 2.397) 3.051 24.729 ( -3.401 -1.154 -1.967) 4.095 25.406 ( 1.591 4.639 0.268) 4.911 ======================= Grid point 38 (28/105) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -11.916 -2.763 14.498) 18.969 0.796 ( -15.203 7.145 2.451) 16.976 1.584 ( -19.438 11.695 9.161) 24.465 1.870 ( 1.111 -0.115 0.633) 1.284 2.429 ( 0.714 -1.705 -8.466) 8.665 2.466 ( 0.448 -1.951 -6.827) 7.114 2.941 ( -1.180 -1.592 4.411) 4.835 3.089 ( 9.521 1.542 -0.320) 9.651 3.201 ( 1.881 -7.837 -1.134) 8.139 3.505 ( -8.243 5.482 5.252) 11.206 3.765 ( 0.015 -0.988 -5.271) 5.363 3.923 ( 6.961 4.289 5.466) 9.835 4.026 ( -3.073 1.640 -2.374) 4.215 4.141 ( 5.722 4.958 -4.777) 8.952 4.326 ( -3.970 -6.718 -4.153) 8.839 4.382 ( -1.957 -4.786 -4.052) 6.570 4.940 ( 4.398 1.343 -1.742) 4.918 4.997 ( -0.163 -2.221 -1.169) 2.515 7.188 ( -2.229 0.752 4.552) 5.124 7.776 ( 4.539 -0.979 9.687) 10.742 8.154 ( -0.227 -3.328 -7.673) 8.367 8.482 ( 6.137 -5.383 5.010) 9.578 8.638 ( 1.659 1.147 1.124) 2.309 9.000 ( -0.488 -1.340 -2.442) 2.827 9.379 ( -0.100 1.064 -2.038) 2.301 9.518 ( -0.313 5.059 0.491) 5.093 9.693 ( 1.840 2.701 3.674) 4.917 9.800 ( -2.549 -3.875 1.969) 5.038 23.581 ( -0.350 0.105 0.135) 0.389 23.660 ( 0.481 -0.215 -0.423) 0.676 24.245 ( 1.671 -1.212 5.896) 6.247 24.429 ( -1.530 1.330 -3.404) 3.962 24.501 ( -2.275 2.544 -4.939) 6.003 24.648 ( -0.579 2.208 3.444) 4.131 24.746 ( 3.025 -1.470 3.278) 4.697 25.429 ( 0.953 -4.158 -1.296) 4.458 ======================= Grid point 39 (29/105) ======================= q-point: ( 0.29 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -4.181 18.183 -2.594) 18.837 0.977 ( 1.891 20.255 9.216) 22.333 1.495 ( -15.047 16.347 12.655) 25.569 1.829 ( 0.009 -3.208 2.272) 3.931 2.360 ( 1.849 -4.417 -8.686) 9.919 2.466 ( 2.314 -2.565 -7.447) 8.209 3.007 ( 2.156 2.589 -0.438) 3.398 3.104 ( 3.172 -2.845 3.363) 5.428 3.313 ( 3.463 2.958 -1.392) 4.762 3.413 ( -5.777 0.846 6.123) 8.461 3.655 ( -1.166 -6.185 -5.735) 8.515 3.955 ( -5.596 -3.784 2.639) 7.252 4.029 ( 0.256 3.167 2.589) 4.099 4.154 ( -0.626 -1.637 1.578) 2.358 4.276 ( 0.934 0.067 -6.489) 6.556 4.443 ( 6.821 3.272 -10.566) 12.996 4.907 ( -0.010 -5.392 0.887) 5.465 5.026 ( 1.141 0.510 -2.845) 3.107 7.185 ( -0.790 2.117 3.868) 4.480 7.787 ( 0.830 -3.700 10.117) 10.804 8.137 ( 2.889 -0.114 -7.873) 8.387 8.483 ( 4.484 -6.028 4.568) 8.793 8.692 ( 0.857 0.255 1.105) 1.422 8.972 ( 0.867 -0.615 -2.660) 2.864 9.397 ( -1.123 0.714 -2.814) 3.113 9.517 ( -4.918 0.140 1.439) 5.126 9.661 ( -1.802 -2.156 3.987) 4.878 9.822 ( 2.948 2.461 1.732) 4.213 23.578 ( -0.070 0.112 0.232) 0.267 23.662 ( 0.200 -0.302 -0.433) 0.564 24.237 ( 1.459 -2.499 6.376) 7.002 24.433 ( -1.495 1.541 -2.778) 3.511 24.526 ( -2.654 4.097 -4.874) 6.898 24.609 ( -2.215 -1.393 3.417) 4.304 24.745 ( 1.554 -2.970 2.509) 4.187 25.442 ( 4.054 -0.319 -1.497) 4.333 ======================= Grid point 40 (30/105) ======================= q-point: ( 0.06 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -0.155 18.670 0.000) 18.670 0.392 ( -22.386 20.179 0.000) 30.139 0.627 ( 13.604 31.809 0.000) 34.596 1.845 ( 1.708 0.005 -0.000) 1.708 2.580 ( 1.110 -2.050 -0.000) 2.331 2.602 ( -0.795 0.010 0.000) 0.795 2.857 ( -3.372 5.115 0.000) 6.127 3.215 ( 2.662 3.231 0.000) 4.187 3.267 ( 0.116 -9.501 -0.000) 9.502 3.371 ( -0.760 -0.596 0.000) 0.966 3.808 ( -0.538 0.346 0.000) 0.639 3.923 ( 1.732 -7.205 -0.000) 7.410 3.933 ( 0.740 6.139 0.000) 6.183 4.208 ( 1.898 -4.329 -0.000) 4.727 4.286 ( 0.039 3.691 0.000) 3.691 4.672 ( -3.460 -0.964 0.000) 3.592 5.020 ( 0.908 -3.982 -0.000) 4.084 5.060 ( -0.763 -0.006 0.000) 0.763 6.997 ( -0.037 4.042 0.000) 4.042 7.715 ( -0.040 -1.455 -0.000) 1.456 8.286 ( 1.050 0.725 -0.000) 1.276 8.571 ( -0.055 -5.516 -0.000) 5.517 8.660 ( -1.962 -0.216 0.000) 1.974 9.108 ( 0.373 -2.643 -0.000) 2.670 9.406 ( -1.523 0.078 0.000) 1.525 9.459 ( 1.229 4.677 0.000) 4.836 9.538 ( 0.750 -3.882 -0.000) 3.954 9.779 ( -0.548 2.645 0.000) 2.702 23.572 ( 0.018 0.186 0.000) 0.187 23.676 ( -0.011 -0.311 -0.000) 0.311 24.193 ( 0.102 -1.487 -0.000) 1.490 24.441 ( 0.177 1.224 0.000) 1.237 24.469 ( -0.290 3.628 0.000) 3.639 24.553 ( 0.591 -0.880 -0.000) 1.060 24.787 ( -0.014 -2.027 -0.000) 2.027 25.523 ( -0.310 -0.616 -0.000) 0.690 ======================= Grid point 41 (31/105) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( -7.172 16.973 0.000) 18.426 0.787 ( 7.676 15.695 0.000) 17.472 1.475 ( 14.527 23.572 0.000) 27.689 1.868 ( -0.400 0.638 0.000) 0.753 2.529 ( -2.290 -3.657 -0.000) 4.315 2.542 ( -2.892 -3.582 -0.000) 4.604 2.872 ( -2.474 4.531 0.000) 5.162 3.075 ( 0.480 -9.704 -0.000) 9.716 3.246 ( -6.788 -0.891 0.000) 6.846 3.432 ( 3.539 8.281 0.000) 9.006 3.841 ( 3.859 -9.246 -0.000) 10.019 3.855 ( 4.131 -0.713 -0.000) 4.192 4.067 ( -0.644 5.761 0.000) 5.797 4.189 ( 10.035 -11.004 -0.000) 14.893 4.374 ( -5.210 6.402 0.000) 8.254 4.434 ( -10.264 0.030 0.000) 10.264 4.932 ( -1.429 -4.123 -0.000) 4.364 5.020 ( -1.460 -1.732 -0.000) 2.265 7.130 ( 2.759 6.308 0.000) 6.885 7.664 ( -0.810 -2.493 -0.000) 2.621 8.264 ( -4.667 0.915 0.000) 4.756 8.398 ( -3.199 -7.898 -0.000) 8.522 8.631 ( 1.009 -1.150 -0.000) 1.530 9.027 ( -3.893 -2.213 0.000) 4.478 9.429 ( 3.604 0.310 -0.000) 3.618 9.542 ( 5.685 -4.170 -0.000) 7.050 9.579 ( 0.817 4.901 0.000) 4.969 9.789 ( -2.688 2.687 0.000) 3.801 23.580 ( 0.185 0.450 0.000) 0.486 23.664 ( -0.314 -0.575 -0.000) 0.655 24.177 ( 0.039 0.421 0.000) 0.423 24.480 ( 0.457 2.116 0.000) 2.165 24.568 ( 2.718 3.333 0.000) 4.300 24.587 ( 3.547 -0.490 -0.000) 3.581 24.714 ( -1.757 -3.479 -0.000) 3.897 25.438 ( -5.172 -1.826 0.000) 5.485 ======================= Grid point 42 (32/105) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 7.898 11.861 0.000) 14.250 1.207 ( 7.846 11.510 0.000) 13.930 1.842 ( -1.490 -1.351 0.000) 2.012 2.046 ( 7.245 12.850 0.000) 14.752 2.297 ( -9.006 -7.607 0.000) 11.788 2.367 ( -4.048 -7.340 -0.000) 8.382 2.912 ( -3.011 -4.725 -0.000) 5.603 2.934 ( -0.597 4.465 0.000) 4.505 3.212 ( 3.568 0.917 -0.000) 3.684 3.433 ( -12.699 0.110 0.000) 12.700 3.757 ( 6.978 -12.242 -0.000) 14.091 3.869 ( -1.334 -2.555 -0.000) 2.882 4.102 ( -1.379 0.921 0.000) 1.658 4.143 ( 3.323 -1.265 -0.000) 3.555 4.263 ( -4.548 2.524 0.000) 5.201 4.552 ( 3.789 5.798 0.000) 6.927 4.818 ( -5.682 -1.295 0.000) 5.828 4.951 ( 0.477 -3.527 -0.000) 3.559 7.327 ( 4.413 6.812 0.000) 8.116 7.613 ( 0.646 -1.897 -0.000) 2.004 8.165 ( -5.199 -1.042 0.000) 5.302 8.182 ( -3.890 -6.918 -0.000) 7.937 8.641 ( 0.774 -0.033 -0.000) 0.775 8.893 ( -5.215 -2.045 0.000) 5.602 9.540 ( 5.138 1.836 -0.000) 5.457 9.569 ( 3.928 -2.781 -0.000) 4.813 9.661 ( -0.395 3.061 0.000) 3.086 9.793 ( -1.299 1.823 0.000) 2.239 23.595 ( 0.089 0.777 0.000) 0.782 23.644 ( -0.352 -0.803 -0.000) 0.877 24.220 ( 0.467 3.344 0.000) 3.376 24.539 ( 1.758 1.831 0.000) 2.538 24.588 ( -2.208 -4.153 -0.000) 4.704 24.668 ( 3.417 0.472 -0.000) 3.450 24.679 ( 3.438 1.822 -0.000) 3.891 25.272 ( -7.017 -2.913 0.000) 7.598 ======================= Grid point 43 (33/105) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 11.292 9.502 -0.000) 14.758 1.480 ( 3.381 4.090 0.000) 5.306 1.751 ( -2.481 -3.270 -0.000) 4.105 1.998 ( -6.958 -4.863 0.000) 8.489 2.128 ( -4.100 -8.195 -0.000) 9.163 2.219 ( -3.226 1.549 0.000) 3.579 2.816 ( -0.872 -0.480 0.000) 0.995 3.019 ( -0.661 5.974 0.000) 6.010 3.229 ( -7.208 2.389 0.000) 7.593 3.361 ( 6.339 3.334 -0.000) 7.162 3.598 ( 3.538 -11.664 -0.000) 12.188 3.679 ( -9.396 -4.909 0.000) 10.601 4.101 ( 1.868 -1.463 -0.000) 2.373 4.226 ( -2.557 0.355 0.000) 2.582 4.260 ( 2.793 3.588 0.000) 4.547 4.649 ( -8.294 -1.790 0.000) 8.485 4.738 ( 4.727 4.327 -0.000) 6.408 4.912 ( 1.183 -2.989 -0.000) 3.215 7.553 ( 5.881 6.012 0.000) 8.410 7.638 ( 3.802 0.288 -0.000) 3.813 7.995 ( -4.794 -3.454 0.000) 5.909 8.023 ( -5.848 -2.892 0.000) 6.524 8.657 ( -0.331 1.488 0.000) 1.525 8.765 ( -4.135 -1.651 0.000) 4.453 9.588 ( 2.273 -1.317 -0.000) 2.627 9.652 ( 1.451 0.505 -0.000) 1.537 9.699 ( 1.119 2.489 0.000) 2.729 9.803 ( -0.407 0.583 0.000) 0.710 23.611 ( -0.162 1.003 0.000) 1.016 23.621 ( -0.154 -1.009 -0.000) 1.021 24.308 ( 0.085 4.791 0.000) 4.792 24.458 ( -2.379 -4.310 -0.000) 4.923 24.618 ( 4.491 -0.104 -0.000) 4.492 24.746 ( 3.187 0.466 -0.000) 3.220 24.772 ( 2.586 2.351 -0.000) 3.495 25.071 ( -8.027 -2.629 0.000) 8.447 ======================= Grid point 44 (34/105) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 5.910 6.030 0.000) 8.443 1.525 ( -0.084 1.223 0.000) 1.226 1.708 ( 3.358 1.218 -0.000) 3.572 1.795 ( -10.017 -2.369 0.000) 10.293 2.011 ( 4.473 -2.936 -0.000) 5.350 2.119 ( -4.059 -0.812 0.000) 4.139 2.869 ( 3.901 2.113 -0.000) 4.436 3.009 ( -7.991 0.826 0.000) 8.033 3.322 ( 6.970 6.886 -0.000) 9.798 3.347 ( -9.330 -6.544 0.000) 11.397 3.516 ( 0.493 -1.580 -0.000) 1.655 3.590 ( 3.355 7.302 0.000) 8.036 4.112 ( 3.028 -2.277 -0.000) 3.789 4.178 ( -1.701 -1.016 0.000) 1.981 4.363 ( 4.242 0.943 -0.000) 4.345 4.452 ( -7.506 -2.686 0.000) 7.972 4.858 ( -0.632 -3.478 -0.000) 3.534 4.881 ( 2.978 2.662 -0.000) 3.994 7.711 ( 3.352 -2.519 -0.000) 4.193 7.755 ( 5.763 -0.779 -0.000) 5.815 7.836 ( -7.119 -0.752 0.000) 7.158 7.928 ( -3.100 7.678 0.000) 8.280 8.676 ( -2.127 -1.213 0.000) 2.449 8.692 ( -0.169 2.706 0.000) 2.712 9.609 ( 1.950 -0.851 -0.000) 2.127 9.628 ( -0.822 -1.789 -0.000) 1.968 9.779 ( 1.394 1.722 0.000) 2.215 9.786 ( -1.498 -0.732 0.000) 1.667 23.601 ( 0.146 -1.060 -0.000) 1.070 23.626 ( -0.262 0.967 0.000) 1.002 24.337 ( -1.731 -4.127 -0.000) 4.475 24.398 ( 0.396 4.145 0.000) 4.164 24.672 ( 5.196 -4.588 -0.000) 6.932 24.785 ( 2.159 -2.872 -0.000) 3.593 24.882 ( -8.592 0.678 0.000) 8.618 24.905 ( 2.221 7.099 0.000) 7.439 ======================= Grid point 46 (35/105) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -19.236 4.743 0.000) 19.812 1.516 ( -6.019 -1.277 0.000) 6.153 1.695 ( 4.971 -0.789 -0.000) 5.033 1.915 ( 9.456 4.399 -0.000) 10.429 2.092 ( 5.850 -2.070 -0.000) 6.205 2.145 ( 4.605 4.088 -0.000) 6.158 2.896 ( -2.717 0.526 0.000) 2.767 2.988 ( 0.456 3.364 0.000) 3.394 3.086 ( -1.517 -5.019 -0.000) 5.243 3.479 ( -6.565 3.026 0.000) 7.229 3.643 ( 7.856 9.370 0.000) 12.228 3.803 ( 2.954 7.302 0.000) 7.877 4.119 ( -0.687 -2.999 -0.000) 3.077 4.131 ( 2.885 -2.248 -0.000) 3.657 4.259 ( -5.310 -3.868 0.000) 6.570 4.491 ( 8.524 -0.158 -0.000) 8.526 4.753 ( -3.478 -3.130 0.000) 4.679 4.958 ( 0.956 1.796 0.000) 2.035 7.579 ( -7.708 -4.769 0.000) 9.064 7.657 ( -0.570 -2.521 -0.000) 2.585 7.968 ( 6.456 4.380 -0.000) 7.802 8.084 ( -0.700 8.588 0.000) 8.616 8.642 ( -0.045 -0.042 0.000) 0.062 8.759 ( 1.047 3.584 0.000) 3.734 9.575 ( 1.014 -3.687 -0.000) 3.824 9.618 ( 1.613 -2.176 -0.000) 2.709 9.718 ( -3.523 -1.078 0.000) 3.684 9.813 ( -0.522 1.185 0.000) 1.295 23.588 ( 0.316 -0.807 -0.000) 0.866 23.639 ( -0.086 0.753 0.000) 0.758 24.237 ( -1.048 -3.419 -0.000) 3.576 24.491 ( 1.971 3.334 0.000) 3.873 24.652 ( 3.767 -5.919 -0.000) 7.016 24.682 ( -3.892 -3.328 0.000) 5.121 24.804 ( -3.577 0.516 0.000) 3.614 25.107 ( 2.172 8.706 0.000) 8.972 ======================= Grid point 47 (36/105) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -24.659 8.032 0.000) 25.935 1.236 ( -13.119 -6.885 0.000) 14.816 1.766 ( 3.813 -1.335 -0.000) 4.040 1.947 ( -8.364 -12.895 -0.000) 15.370 2.205 ( 10.988 4.537 -0.000) 11.888 2.364 ( 6.699 5.043 -0.000) 8.385 2.947 ( 3.988 2.645 -0.000) 4.786 2.994 ( -4.990 5.380 0.000) 7.337 3.212 ( 11.480 1.976 -0.000) 11.649 3.380 ( -9.414 3.824 0.000) 10.161 3.871 ( 4.900 -12.950 -0.000) 13.846 3.922 ( 2.780 7.352 0.000) 7.860 4.028 ( -0.152 -5.764 -0.000) 5.766 4.072 ( -5.625 6.456 0.000) 8.563 4.252 ( 4.746 1.328 -0.000) 4.928 4.624 ( -6.020 0.144 0.000) 6.022 4.673 ( 9.620 0.580 -0.000) 9.637 5.007 ( 0.700 2.010 0.000) 2.128 7.345 ( -7.877 -3.851 0.000) 8.768 7.634 ( 0.782 -0.075 -0.000) 0.786 8.184 ( 7.348 4.128 -0.000) 8.428 8.190 ( -1.553 5.156 0.000) 5.384 8.666 ( 0.187 1.658 0.000) 1.668 8.870 ( 2.556 4.130 0.000) 4.857 9.532 ( 3.773 -5.439 -0.000) 6.619 9.576 ( 0.546 -4.380 -0.000) 4.414 9.625 ( -4.775 0.009 0.000) 4.775 9.816 ( -2.082 1.899 0.000) 2.818 23.581 ( 0.161 -0.408 -0.000) 0.439 23.653 ( 0.203 0.526 0.000) 0.564 24.173 ( -0.292 -1.742 -0.000) 1.766 24.560 ( -3.530 -1.774 0.000) 3.951 24.588 ( 3.052 -1.700 -0.000) 3.493 24.618 ( 2.901 -0.786 -0.000) 3.006 24.717 ( -4.051 -1.903 0.000) 4.476 25.304 ( 1.653 7.648 0.000) 7.824 ======================= Grid point 48 (37/105) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -16.559 -7.711 0.000) 18.267 0.815 ( -26.661 11.622 0.000) 29.084 1.341 ( -18.563 -21.276 -0.000) 28.236 1.804 ( 2.034 -0.107 -0.000) 2.037 2.462 ( 7.114 2.751 -0.000) 7.627 2.553 ( 4.188 2.800 -0.000) 5.038 2.971 ( -8.896 5.927 0.000) 10.689 3.094 ( 7.597 0.236 -0.000) 7.601 3.326 ( -4.403 5.731 0.000) 7.227 3.327 ( -0.846 -5.514 -0.000) 5.578 3.778 ( 12.523 -7.592 -0.000) 14.645 3.898 ( -0.074 -6.885 -0.000) 6.885 4.007 ( -3.849 3.048 0.000) 4.910 4.128 ( 3.361 -0.244 -0.000) 3.370 4.342 ( -0.646 0.575 0.000) 0.865 4.595 ( -3.140 7.848 0.000) 8.453 4.871 ( 7.825 2.011 -0.000) 8.079 5.054 ( 0.416 1.210 0.000) 1.279 7.136 ( -6.817 -2.820 0.000) 7.377 7.671 ( 1.932 0.723 -0.000) 2.063 8.247 ( -0.860 3.483 0.000) 3.588 8.403 ( 7.682 3.195 -0.000) 8.319 8.686 ( -0.832 0.699 0.000) 1.087 9.004 ( 3.262 3.593 0.000) 4.853 9.486 ( -0.318 -4.803 -0.000) 4.813 9.512 ( 5.254 -5.597 -0.000) 7.677 9.534 ( -5.258 0.760 0.000) 5.312 9.808 ( -3.018 2.322 0.000) 3.808 23.576 ( -0.131 -0.134 -0.000) 0.187 23.666 ( 0.385 0.284 -0.000) 0.478 24.162 ( 0.783 0.107 -0.000) 0.790 24.479 ( -2.317 -0.764 0.000) 2.440 24.558 ( 1.999 -3.488 -0.000) 4.020 24.586 ( -4.579 -2.599 0.000) 5.265 24.716 ( 3.292 1.739 -0.000) 3.724 25.454 ( 1.050 5.064 0.000) 5.172 ======================= Grid point 50 (38/105) ======================= q-point: (-0.18 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( -5.122 -7.519 -11.262) 14.478 0.566 ( 10.138 -15.467 -13.186) 22.713 0.947 ( -3.786 -22.970 -22.133) 32.122 1.882 ( -0.657 1.049 -3.693) 3.894 2.432 ( -1.901 0.131 12.010) 12.160 2.454 ( 1.642 -2.365 11.224) 11.587 2.963 ( 2.541 -1.897 -6.201) 6.964 3.145 ( -3.147 -12.194 0.334) 12.598 3.284 ( 0.584 8.349 -0.058) 8.369 3.366 ( 0.929 0.841 -0.581) 1.381 3.830 ( -1.733 6.958 -2.559) 7.614 3.903 ( 0.348 -5.020 2.141) 5.469 3.983 ( 0.339 4.468 -4.026) 6.024 4.190 ( 0.028 3.614 1.939) 4.101 4.262 ( -0.964 -2.897 2.355) 3.855 4.392 ( 1.350 -10.716 12.618) 16.609 4.991 ( -0.425 2.237 4.210) 4.786 5.017 ( 0.465 -0.782 4.063) 4.164 7.297 ( -0.085 13.708 -9.039) 16.420 7.880 ( 0.106 5.372 -15.238) 16.158 8.177 ( -0.632 -0.210 8.378) 8.404 8.649 ( -1.951 1.762 -1.154) 2.871 8.673 ( 3.824 3.310 -5.462) 7.444 8.883 ( -1.033 -10.354 9.186) 13.880 9.421 ( -2.984 -0.235 -1.196) 3.223 9.425 ( 3.185 -0.139 -1.335) 3.456 9.709 ( -0.515 2.994 -0.066) 3.039 9.847 ( 0.404 3.455 -5.023) 6.110 23.575 ( -0.014 -0.141 -0.344) 0.372 23.670 ( 0.018 0.286 0.590) 0.656 24.370 ( -0.460 4.625 -2.662) 5.356 24.404 ( 0.675 1.125 -0.287) 1.343 24.426 ( 0.380 1.326 -1.106) 1.768 24.611 ( -0.856 0.484 -4.226) 4.339 24.812 ( -0.040 1.995 -2.418) 3.135 25.444 ( 0.194 -4.527 5.125) 6.841 ======================= Grid point 53 (39/105) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 18.899 0.900 1.241) 18.961 1.322 ( 16.417 0.676 -6.902) 17.821 1.763 ( -4.649 1.149 0.467) 4.812 1.956 ( 3.477 7.073 0.068) 7.882 2.170 ( -8.728 -1.276 2.637) 9.207 2.323 ( -3.675 -3.868 3.603) 6.438 2.977 ( -2.880 -0.906 -2.260) 3.771 3.004 ( 2.416 -6.668 -0.646) 7.122 3.257 ( -11.489 -2.790 -3.683) 12.383 3.374 ( 10.722 -4.465 -0.221) 11.617 3.745 ( -3.101 5.839 7.448) 9.959 3.986 ( -1.472 1.306 -0.743) 2.103 4.048 ( -2.340 3.618 -4.074) 5.930 4.098 ( 3.196 -7.507 -0.320) 8.165 4.232 ( -2.661 1.558 1.095) 3.273 4.408 ( 2.081 -2.217 11.294) 11.696 4.821 ( -4.198 1.382 -5.287) 6.891 5.002 ( 0.191 -1.543 0.572) 1.656 7.328 ( 6.648 3.781 0.596) 7.671 7.715 ( -2.557 -0.019 -6.635) 7.110 8.063 ( -0.845 -4.109 6.465) 7.706 8.280 ( -4.394 -5.851 -3.269) 8.015 8.663 ( -0.318 -1.550 -0.090) 1.585 8.881 ( -2.405 -3.894 -0.874) 4.660 9.470 ( 0.379 4.339 3.341) 5.489 9.595 ( -1.324 4.233 -1.301) 4.622 9.687 ( 1.126 1.389 -3.491) 3.922 9.814 ( 2.136 -2.550 0.012) 3.326 23.582 ( -0.090 0.286 -0.081) 0.310 23.652 ( -0.163 -0.404 0.093) 0.446 24.212 ( 0.027 0.903 -3.717) 3.825 24.499 ( 1.273 1.397 3.085) 3.618 24.616 ( -2.718 3.795 0.304) 4.678 24.661 ( 1.596 1.997 -0.696) 2.649 24.671 ( 1.218 -1.081 0.141) 1.635 25.311 ( -1.627 -7.063 -0.268) 7.253 ======================= Grid point 54 (40/105) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 14.554 -0.125 0.203) 14.556 1.558 ( 6.524 -2.852 -3.050) 7.746 1.705 ( -1.923 0.751 -0.301) 2.086 1.814 ( -9.983 -1.166 7.071) 12.289 2.068 ( -6.216 -0.116 1.296) 6.350 2.222 ( -2.076 -3.672 -4.439) 6.123 2.884 ( 1.471 -2.789 0.884) 3.274 2.966 ( -1.677 -3.275 1.451) 3.955 3.137 ( 0.774 5.823 -4.105) 7.166 3.492 ( 8.913 -4.182 -1.447) 9.951 3.602 ( -6.815 -6.049 3.656) 9.818 3.834 ( -4.748 -9.311 -1.598) 10.573 4.051 ( -0.917 4.193 3.575) 5.586 4.155 ( -0.898 1.927 -0.304) 2.148 4.284 ( 2.218 3.592 -1.931) 4.643 4.399 ( -0.751 0.515 5.992) 6.061 4.811 ( -1.090 2.697 -3.647) 4.665 4.976 ( 0.021 -1.814 -1.253) 2.205 7.554 ( 7.360 5.245 1.343) 9.137 7.698 ( -1.954 2.574 -2.745) 4.241 7.943 ( -2.026 -5.021 2.024) 5.781 8.085 ( -2.146 -8.257 0.116) 8.532 8.643 ( 0.045 0.170 -0.156) 0.235 8.769 ( -1.116 -3.821 -0.724) 4.046 9.555 ( -0.087 3.903 1.344) 4.129 9.632 ( -1.067 2.085 -1.085) 2.581 9.739 ( 1.768 0.925 -1.701) 2.622 9.805 ( 0.706 -1.422 0.804) 1.779 23.588 ( -0.168 0.722 -0.095) 0.747 23.640 ( -0.003 -0.710 -0.015) 0.711 24.260 ( 1.014 2.713 -2.198) 3.635 24.476 ( -1.595 -2.267 1.371) 3.092 24.661 ( -3.978 5.549 -0.913) 6.888 24.697 ( 2.875 2.784 -1.017) 4.129 24.757 ( 4.156 -0.393 3.606) 5.516 25.123 ( -2.102 -8.371 -1.020) 8.691 ======================= Grid point 55 (41/105) ======================= q-point: ( 0.82 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -3.040 -3.691 -1.271) 4.948 1.537 ( -1.007 -1.556 -1.747) 2.547 1.656 ( -3.824 -0.034 3.866) 5.437 1.800 ( 8.577 1.525 0.547) 8.729 2.020 ( -3.554 2.715 -1.422) 4.693 2.149 ( 3.825 -1.185 -2.164) 4.552 2.840 ( -3.223 -2.011 1.994) 4.290 2.957 ( 6.996 -0.983 3.893) 8.067 3.355 ( -6.770 -4.438 -2.034) 8.346 3.390 ( 8.115 7.687 -2.916) 11.552 3.499 ( -3.890 -2.707 0.489) 4.764 3.621 ( 2.699 -6.149 -2.122) 7.042 4.087 ( -2.510 2.589 1.876) 4.065 4.163 ( 1.569 -0.126 1.366) 2.084 4.331 ( -3.435 2.524 1.529) 4.528 4.443 ( 3.990 -0.507 1.552) 4.311 4.865 ( -0.246 3.592 -1.448) 3.881 4.923 ( -0.861 -2.640 -2.421) 3.684 7.693 ( -5.969 3.817 1.246) 7.193 7.779 ( -1.243 0.969 -1.651) 2.283 7.823 ( 3.615 -0.771 1.152) 3.872 7.925 ( 4.867 -7.055 0.114) 8.572 8.668 ( 0.373 0.620 0.485) 0.871 8.705 ( 1.658 -2.114 -0.832) 2.813 9.598 ( -2.076 2.008 0.470) 2.926 9.647 ( 1.008 0.229 -1.079) 1.494 9.773 ( -0.817 -0.419 0.321) 0.973 9.787 ( 0.707 -0.188 0.161) 0.749 23.601 ( -0.274 0.927 -0.043) 0.967 23.627 ( 0.364 -0.868 -0.015) 0.941 24.343 ( 0.951 3.321 -0.396) 3.477 24.401 ( 0.093 -3.349 -0.319) 3.366 24.668 ( -4.322 3.809 0.031) 5.761 24.782 ( -0.551 1.536 1.044) 1.937 24.825 ( 0.269 -0.410 2.265) 2.318 24.960 ( 3.833 -5.171 -2.501) 6.905 ======================= Grid point 58 (42/105) ======================= q-point: (-0.18 -0.07 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -9.334 -9.260 -7.456) 15.115 1.489 ( -3.585 -3.649 -0.894) 5.193 1.714 ( 1.877 4.560 3.091) 5.819 1.957 ( 6.436 1.381 3.835) 7.618 2.105 ( 1.958 8.366 1.664) 8.752 2.254 ( 5.353 -1.173 -2.041) 5.847 2.826 ( 2.593 1.792 -1.299) 3.409 2.998 ( 1.807 -4.315 2.556) 5.331 3.243 ( -0.655 -0.163 -0.934) 1.152 3.330 ( -1.586 -3.883 0.320) 4.207 3.661 ( 3.369 3.266 -3.238) 5.701 3.703 ( 4.490 9.106 -2.844) 10.544 4.082 ( -1.240 1.224 1.773) 2.486 4.197 ( 1.425 -0.152 2.450) 2.838 4.285 ( -2.093 -2.135 -2.311) 3.779 4.458 ( 0.633 -2.940 10.750) 11.162 4.871 ( 0.118 -1.072 -3.891) 4.038 4.921 ( -0.341 2.601 -2.208) 3.429 7.559 ( -5.166 -7.323 -0.664) 8.987 7.652 ( -4.250 3.080 -1.190) 5.382 7.975 ( 5.521 -0.377 1.397) 5.707 8.040 ( 6.109 5.208 -1.034) 8.094 8.649 ( -0.142 -0.994 0.538) 1.139 8.777 ( 4.400 1.523 -0.817) 4.727 9.561 ( -3.269 -0.297 1.860) 3.773 9.655 ( -1.533 0.106 -0.206) 1.550 9.732 ( -0.412 -0.968 -2.402) 2.623 9.795 ( 0.591 -0.811 0.702) 1.225 23.602 ( -0.154 -0.358 0.586) 0.704 23.630 ( 0.391 0.362 -0.514) 0.740 24.316 ( -0.012 -3.935 -0.629) 3.985 24.447 ( 1.107 3.301 0.963) 3.613 24.644 ( -2.886 1.047 -2.404) 3.899 24.703 ( -4.857 -1.905 3.981) 6.563 24.768 ( -0.951 -1.118 -0.224) 1.485 25.097 ( 7.722 2.285 -1.827) 8.258 ======================= Grid point 59 (43/105) ======================= q-point: (-0.18 -0.07 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -6.186 -10.966 -11.378) 16.970 1.214 ( -8.433 -11.111 -1.121) 13.994 1.818 ( 1.015 2.787 1.783) 3.460 2.022 ( -4.341 -6.597 2.078) 8.166 2.297 ( 5.979 5.707 2.337) 8.589 2.336 ( 5.599 1.466 1.723) 6.038 2.952 ( 0.300 -1.189 -1.323) 1.804 2.958 ( 3.604 3.650 -4.096) 6.564 3.140 ( -5.229 0.058 5.175) 7.357 3.466 ( 12.654 0.535 -3.095) 13.038 3.823 ( 0.099 8.178 -2.635) 8.592 3.841 ( -4.383 2.681 -0.062) 5.139 4.086 ( 0.797 -1.924 0.589) 2.164 4.155 ( -5.834 1.666 0.867) 6.129 4.224 ( 4.936 -3.756 2.163) 6.569 4.408 ( 1.594 -3.413 10.094) 10.774 4.889 ( 0.132 2.031 -1.993) 2.848 4.956 ( 0.702 1.159 -1.466) 1.996 7.332 ( -3.665 -6.822 -1.004) 7.809 7.680 ( -0.721 4.523 -5.576) 7.215 8.074 ( 4.507 0.385 4.998) 6.741 8.258 ( 5.488 6.045 -3.503) 8.884 8.636 ( -0.689 0.437 0.064) 0.818 8.906 ( 5.056 1.884 -0.949) 5.479 9.463 ( -4.511 -1.468 3.816) 6.089 9.604 ( -4.495 1.008 -0.988) 4.712 9.716 ( -0.561 -0.434 -3.514) 3.585 9.788 ( 2.278 -2.365 0.060) 3.284 23.591 ( -0.034 -0.531 0.314) 0.617 23.645 ( 0.219 0.558 -0.099) 0.608 24.249 ( -0.012 -2.497 -2.633) 3.629 24.483 ( -1.223 -0.328 3.049) 3.301 24.585 ( -4.286 0.368 5.136) 6.699 24.662 ( 1.380 1.229 -3.210) 3.704 24.713 ( -2.035 -1.263 -2.631) 3.558 25.286 ( 6.558 2.600 -0.756) 7.095 ======================= Grid point 61 (44/105) ======================= q-point: (-0.42 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -1.401 -14.697 -6.445) 16.109 1.383 ( 7.860 -13.475 -9.480) 18.254 1.764 ( -2.008 8.015 0.065) 8.263 1.907 ( 0.557 -7.939 -6.405) 10.216 2.200 ( -4.192 3.135 6.547) 8.382 2.324 ( -2.922 -1.006 8.168) 8.733 2.935 ( 0.038 2.162 -0.443) 2.208 3.060 ( 7.964 -2.697 6.904) 10.879 3.375 ( 4.222 -0.750 -4.097) 5.931 3.478 ( -8.492 -2.280 -1.185) 8.872 3.715 ( -5.407 7.810 -2.660) 9.864 3.911 ( 2.323 -1.256 -7.109) 7.583 4.027 ( 2.176 -0.486 -0.667) 2.327 4.147 ( 2.658 -5.259 3.964) 7.102 4.279 ( -0.503 -0.733 6.748) 6.806 4.349 ( -2.365 0.006 0.303) 2.384 4.742 ( 1.010 4.671 4.416) 6.507 5.002 ( -0.613 -1.113 2.243) 2.578 7.313 ( -0.963 -4.282 -3.856) 5.842 7.775 ( 0.889 8.500 -0.675) 8.573 8.083 ( -0.172 -0.297 1.701) 1.735 8.526 ( -2.471 5.642 -3.389) 7.030 8.684 ( 3.705 0.163 -1.724) 4.090 8.978 ( -1.230 -2.430 1.006) 2.904 9.315 ( 0.071 4.817 0.733) 4.873 9.476 ( 0.933 -0.342 -1.524) 1.819 9.711 ( -0.631 -1.625 -1.039) 2.029 9.883 ( 0.258 -0.444 0.155) 0.537 23.589 ( 0.031 -0.138 -0.317) 0.347 23.644 ( 0.054 0.193 0.581) 0.614 24.348 ( 0.323 1.648 -6.404) 6.620 24.368 ( 0.064 -0.789 2.887) 2.994 24.439 ( 1.897 -1.234 3.821) 4.441 24.668 ( -1.574 0.465 -2.376) 2.888 24.762 ( -1.336 2.756 -2.840) 4.177 25.437 ( 0.448 -0.649 2.728) 2.839 ======================= Grid point 62 (45/105) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 5.339 -9.137 -11.629) 15.724 1.184 ( 0.063 -16.243 -11.126) 19.688 1.745 ( 6.791 -10.047 -9.781) 15.579 1.881 ( -0.407 3.862 -2.911) 4.853 2.178 ( 0.095 1.198 8.381) 8.467 2.285 ( -0.787 0.268 9.952) 9.987 2.939 ( -1.751 0.416 4.806) 5.132 3.207 ( -5.657 1.497 -5.836) 8.264 3.224 ( 4.179 -0.247 6.210) 7.489 3.548 ( 5.791 -0.859 -7.691) 9.665 3.659 ( -7.544 3.803 -3.761) 9.248 3.970 ( 1.934 -1.266 1.732) 2.889 4.067 ( 3.011 1.270 5.306) 6.232 4.126 ( -2.910 0.709 1.983) 3.592 4.192 ( 2.014 -1.395 -3.396) 4.188 4.284 ( -3.975 -2.725 4.441) 6.553 4.869 ( 2.956 3.134 4.628) 6.323 4.940 ( -1.370 -3.037 5.673) 6.579 7.275 ( -0.334 0.923 -5.300) 5.390 7.925 ( 0.616 4.817 5.337) 7.216 8.055 ( -4.385 2.220 -7.633) 9.078 8.522 ( -5.516 4.152 0.758) 6.946 8.754 ( -1.590 2.423 -4.862) 5.660 8.926 ( 1.775 -2.007 1.449) 3.046 9.382 ( -0.312 1.010 -0.524) 1.180 9.543 ( 4.424 -0.128 -0.592) 4.466 9.684 ( 1.102 -0.545 -0.021) 1.230 9.853 ( -2.034 -0.826 -0.278) 2.213 23.586 ( -0.095 -0.074 -0.497) 0.512 23.650 ( 0.011 0.161 0.750) 0.767 24.330 ( -0.620 0.212 -0.371) 0.753 24.407 ( 0.670 -1.894 2.213) 2.989 24.456 ( 1.083 0.386 -2.618) 2.859 24.672 ( 0.169 1.521 -2.691) 3.096 24.808 ( -0.066 3.896 -3.552) 5.273 25.388 ( -2.665 -1.115 3.737) 4.723 ======================= Grid point 63 (46/105) ======================= q-point: (-0.42 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 5.616 -12.112 -12.746) 18.458 0.944 ( 13.298 6.838 -15.387) 21.456 1.771 ( 11.187 -6.312 -8.220) 15.249 1.896 ( -3.395 0.497 -1.286) 3.664 2.237 ( 1.637 0.388 9.878) 10.020 2.300 ( 3.380 -0.414 9.227) 9.836 2.943 ( -1.384 4.045 3.712) 5.662 3.083 ( -6.321 -3.709 -0.749) 7.367 3.255 ( -4.116 6.465 -4.845) 9.067 3.560 ( 7.401 -8.081 -0.521) 10.971 3.760 ( 0.990 8.437 -5.465) 10.100 3.980 ( 4.639 -2.129 2.161) 5.543 3.991 ( -5.576 -4.950 6.844) 10.121 4.066 ( -4.995 0.216 -4.081) 6.453 4.240 ( 1.546 3.501 3.018) 4.874 4.312 ( 3.644 1.909 2.397) 4.761 4.838 ( -2.974 -2.527 7.256) 8.238 4.966 ( 2.782 0.668 3.109) 4.225 7.288 ( -0.025 0.269 -5.538) 5.544 7.911 ( -5.890 -0.013 3.059) 6.637 8.064 ( -1.792 3.935 -4.369) 6.147 8.553 ( -2.556 7.765 -2.229) 8.474 8.687 ( -4.579 -1.627 -3.155) 5.794 8.957 ( 2.690 -1.064 0.986) 3.057 9.373 ( -1.629 0.814 -0.793) 1.986 9.530 ( -0.340 -4.773 -0.114) 4.787 9.704 ( 1.097 -1.241 0.583) 1.756 9.843 ( 0.593 2.162 -0.774) 2.371 23.585 ( 0.041 0.097 -0.271) 0.290 23.649 ( -0.215 -0.013 0.606) 0.643 24.344 ( -0.063 1.649 -0.457) 1.712 24.373 ( 0.381 -1.807 2.622) 3.207 24.434 ( -1.305 -1.040 -2.243) 2.796 24.692 ( -0.280 0.077 -0.976) 1.018 24.845 ( -2.170 -0.187 -6.209) 6.580 25.375 ( 0.613 2.744 4.099) 4.971 ======================= Grid point 66 (47/105) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -11.519 1.456 13.261) 17.626 1.442 ( -8.307 2.012 2.432) 8.887 1.676 ( 6.670 0.526 -0.916) 6.753 1.928 ( 4.634 -1.391 -4.854) 6.854 2.103 ( 4.861 -3.979 -3.123) 7.015 2.339 ( -1.296 -2.417 -3.265) 4.264 2.950 ( -2.977 -2.458 -4.450) 5.891 3.031 ( 0.791 -8.372 5.109) 9.839 3.083 ( -0.320 6.351 -1.466) 6.526 3.534 ( -0.636 -7.826 4.689) 9.145 3.758 ( 6.970 2.395 0.953) 7.432 3.839 ( -1.423 -6.319 4.687) 7.995 4.037 ( 3.491 4.488 -0.353) 5.697 4.123 ( -1.321 -2.600 -4.624) 5.467 4.253 ( -4.383 -1.529 -7.822) 9.096 4.331 ( -1.398 2.240 3.748) 4.584 4.802 ( 1.705 3.737 -3.009) 5.092 5.006 ( -0.249 -0.848 1.023) 1.352 7.516 ( -7.825 2.952 2.372) 8.693 7.612 ( 8.268 2.179 1.127) 8.624 8.029 ( -1.248 -3.440 -2.363) 4.356 8.228 ( 3.051 -9.005 3.289) 10.061 8.637 ( -0.293 0.138 0.172) 0.366 8.885 ( 1.435 -5.517 -0.037) 5.701 9.435 ( -0.709 6.159 -1.121) 6.300 9.589 ( 0.335 4.119 -0.744) 4.199 9.753 ( 0.013 0.621 0.343) 0.709 9.832 ( -0.664 -2.368 0.712) 2.560 23.586 ( -0.088 0.067 -0.590) 0.600 23.645 ( 0.040 -0.133 0.287) 0.319 24.317 ( -0.694 -0.563 -2.225) 2.397 24.425 ( 0.700 1.317 1.029) 1.812 24.519 ( -2.654 5.223 -2.726) 6.462 24.697 ( 0.205 -0.866 1.061) 1.384 24.759 ( 3.204 2.121 3.467) 5.176 25.269 ( -0.217 -7.603 -0.169) 7.608 ======================= Grid point 67 (48/105) ======================= q-point: ( 0.58 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -6.865 9.423 7.370) 13.792 1.486 ( -1.567 10.548 6.782) 12.637 1.723 ( 2.043 -5.041 -3.306) 6.365 1.877 ( 1.254 -7.490 -5.188) 9.197 2.137 ( 0.645 -5.102 -4.720) 6.980 2.242 ( 0.553 1.259 -1.235) 1.849 2.905 ( 2.456 -3.075 -0.710) 3.998 2.987 ( 3.817 0.117 2.394) 4.507 3.310 ( 1.744 6.607 3.266) 7.574 3.331 ( 1.067 -5.126 3.941) 6.553 3.647 ( -0.122 -7.136 -4.397) 8.383 3.911 ( 4.373 -4.328 -3.853) 7.260 4.036 ( -0.750 -2.423 -0.566) 2.599 4.152 ( -1.082 0.673 -2.618) 2.912 4.218 ( 0.047 5.679 -3.081) 6.461 4.329 ( -2.761 2.622 6.769) 7.766 4.877 ( 0.346 -0.164 -2.373) 2.404 4.972 ( -0.483 -0.138 -0.531) 0.731 7.444 ( -6.321 4.303 2.416) 8.019 7.819 ( 6.495 2.021 4.930) 8.401 7.886 ( -2.075 -5.102 -4.620) 7.189 8.180 ( 6.639 -6.309 0.081) 9.159 8.656 ( 1.148 0.087 1.315) 1.748 8.828 ( 2.867 -4.016 -0.065) 4.935 9.493 ( -2.660 3.299 -0.731) 4.300 9.662 ( -0.672 0.816 -0.368) 1.120 9.757 ( -1.178 0.393 -0.448) 1.320 9.781 ( 0.766 -0.234 2.094) 2.242 23.587 ( -0.218 0.246 -0.129) 0.353 23.644 ( 0.307 -0.265 0.025) 0.406 24.298 ( -0.686 0.433 2.166) 2.313 24.463 ( 0.814 0.042 -0.984) 1.278 24.577 ( -1.211 4.690 -4.415) 6.554 24.680 ( -2.358 0.690 0.543) 2.516 24.788 ( -1.203 -2.534 4.875) 5.624 25.181 ( 5.182 -3.999 -1.276) 6.669 ======================= Grid point 68 (49/105) ======================= q-point: ( 0.58 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -3.535 11.693 1.322) 12.287 1.570 ( -0.699 -7.801 -6.698) 10.306 1.724 ( 4.732 -10.252 -4.600) 12.192 1.770 ( -0.589 10.778 6.976) 12.852 2.063 ( 2.311 -0.931 -1.272) 2.797 2.323 ( 0.299 2.936 0.872) 3.078 2.990 ( 7.174 0.723 -3.193) 7.886 3.028 ( 1.528 -1.969 5.690) 6.212 3.155 ( 1.402 -6.904 3.339) 7.796 3.536 ( -2.104 3.436 -5.664) 6.950 3.620 ( 4.248 3.493 -1.439) 5.684 3.894 ( 5.832 -3.084 -5.536) 8.612 3.992 ( -2.714 0.167 -0.886) 2.860 4.139 ( 0.620 -0.151 5.281) 5.319 4.286 ( 0.947 0.341 -0.494) 1.121 4.344 ( -1.702 1.230 3.376) 3.976 4.801 ( -3.680 -1.777 0.699) 4.146 5.000 ( 0.684 0.895 -1.801) 2.124 7.460 ( -3.109 7.011 0.527) 7.687 7.675 ( -2.524 -8.111 -0.361) 8.502 8.016 ( 4.305 2.401 -0.156) 4.932 8.226 ( 8.081 -2.764 -1.387) 8.652 8.656 ( 0.551 -1.493 0.945) 1.851 8.870 ( 5.232 -0.029 0.019) 5.232 9.442 ( -6.128 0.010 0.239) 6.132 9.597 ( -3.682 -0.954 1.105) 3.961 9.744 ( -0.821 0.827 0.436) 1.244 9.835 ( 2.409 0.324 -0.331) 2.453 23.587 ( -0.053 0.046 0.529) 0.533 23.645 ( 0.154 -0.102 -0.355) 0.400 24.313 ( 0.636 0.916 4.871) 4.997 24.438 ( -1.489 -1.540 -2.578) 3.351 24.569 ( -5.684 -2.083 1.094) 6.152 24.661 ( 0.856 3.103 -3.903) 5.059 24.724 ( -1.523 0.031 2.086) 2.583 25.280 ( 7.505 -0.765 -1.011) 7.611 ======================= Grid point 70 (50/105) ======================= q-point: ( 0.35 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -2.708 14.972 -3.620) 15.640 1.488 ( -6.997 9.228 3.696) 12.156 1.665 ( -0.291 -3.816 -3.785) 5.383 1.968 ( 0.858 3.716 -0.770) 3.891 2.173 ( 6.248 -6.453 -1.414) 9.093 2.365 ( 0.084 -5.028 1.032) 5.134 2.877 ( 0.715 -0.975 0.910) 1.513 3.227 ( 4.628 -8.827 2.247) 10.217 3.332 ( -9.636 8.634 -1.728) 13.053 3.490 ( -6.101 0.232 2.573) 6.625 3.565 ( 11.919 1.162 -2.719) 12.280 3.878 ( -0.853 4.802 2.562) 5.509 3.968 ( -5.742 -0.043 4.779) 7.471 4.184 ( -0.134 -1.001 2.453) 2.653 4.345 ( 2.608 -3.813 -2.495) 5.250 4.498 ( 3.347 -0.405 -9.532) 10.110 4.686 ( 0.318 -3.421 -0.230) 3.444 4.997 ( -0.983 -1.623 1.569) 2.462 7.420 ( -0.005 8.609 -0.123) 8.610 7.589 ( -1.224 -5.296 1.177) 5.561 8.109 ( 0.479 -3.741 0.042) 3.772 8.412 ( -0.651 1.560 0.929) 1.929 8.676 ( -2.116 0.883 0.219) 2.303 9.010 ( 0.418 -0.038 0.720) 0.834 9.270 ( 1.519 -2.505 -2.278) 3.711 9.464 ( 0.221 1.150 0.925) 1.492 9.726 ( 0.245 1.907 0.548) 2.000 9.876 ( -0.367 -0.081 0.937) 1.010 23.589 ( 0.511 0.226 0.099) 0.567 23.646 ( -0.332 -0.426 -0.159) 0.563 24.245 ( 1.751 1.827 3.465) 4.291 24.439 ( 1.321 -0.094 -2.183) 2.554 24.516 ( -0.697 -2.782 -4.101) 5.004 24.626 ( -0.701 2.092 1.703) 2.787 24.709 ( -1.019 1.135 1.226) 1.957 25.447 ( -0.484 -1.516 0.325) 1.624 ======================= Grid point 71 (51/105) ======================= q-point: (-0.65 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 1.499 -7.689 -7.453) 10.813 1.507 ( -3.490 10.585 1.182) 11.208 1.697 ( -2.326 8.505 2.971) 9.305 1.890 ( -0.756 -8.041 -3.047) 8.632 2.108 ( -3.612 -5.766 0.054) 6.804 2.285 ( 1.998 -2.881 2.472) 4.290 2.955 ( 3.420 1.137 0.866) 3.706 3.146 ( 3.376 -6.900 4.057) 8.687 3.292 ( -9.060 2.520 -2.520) 9.736 3.408 ( -1.778 6.609 -0.069) 6.844 3.629 ( -3.865 -1.364 2.950) 5.050 3.902 ( 0.059 2.568 0.831) 2.700 4.024 ( -3.725 -0.681 -2.107) 4.334 4.132 ( 3.537 1.186 4.901) 6.159 4.285 ( -0.363 -2.839 -1.036) 3.044 4.512 ( -0.112 -2.532 -10.856) 11.148 4.705 ( 5.001 -0.882 0.720) 5.129 4.937 ( -1.359 -2.181 5.680) 6.234 7.465 ( 0.226 -3.858 -3.014) 4.901 7.605 ( 1.096 6.816 2.626) 7.386 8.067 ( -0.636 0.005 0.086) 0.641 8.350 ( -8.307 2.104 1.629) 8.723 8.699 ( -0.297 3.620 -1.907) 4.102 8.950 ( -4.350 -0.819 1.198) 4.586 9.340 ( 6.464 -0.243 -1.556) 6.653 9.540 ( 3.736 1.338 -0.475) 3.997 9.745 ( -0.154 0.263 -0.612) 0.683 9.855 ( -1.250 -0.380 1.405) 1.919 23.601 ( 0.131 0.057 -0.680) 0.695 23.634 ( -0.020 -0.200 0.628) 0.659 24.342 ( 3.128 2.350 1.949) 4.371 24.430 ( -1.182 -2.793 -1.590) 3.424 24.504 ( 3.834 0.167 -3.820) 5.415 24.643 ( -2.132 1.522 0.420) 2.653 24.716 ( 0.655 1.555 0.762) 1.852 25.368 ( -4.682 -1.064 1.709) 5.097 ======================= Grid point 73 (52/105) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 4.562 -8.123 -10.625) 14.131 1.616 ( 0.249 -4.141 -2.239) 4.714 1.703 ( -1.417 -1.185 -0.694) 1.973 1.795 ( -3.300 8.862 7.005) 11.769 2.049 ( 0.203 2.351 3.060) 3.864 2.211 ( -0.841 -5.429 1.968) 5.836 2.938 ( 0.580 -4.049 -1.043) 4.221 3.097 ( -3.861 0.042 2.049) 4.371 3.281 ( 3.156 2.381 -1.319) 4.168 3.524 ( -3.635 5.254 -3.247) 7.166 3.601 ( -2.154 6.403 1.819) 6.996 3.820 ( -5.773 0.870 4.991) 7.681 3.978 ( 2.544 -0.615 1.495) 3.014 4.154 ( -1.006 -3.819 -0.331) 3.963 4.271 ( -0.089 -0.801 -3.356) 3.452 4.451 ( 1.044 -3.512 -9.174) 9.879 4.783 ( 2.333 -0.708 4.669) 5.267 4.876 ( 1.335 -1.790 6.565) 6.935 7.437 ( 2.929 -2.146 -5.869) 6.901 7.725 ( 1.471 2.523 7.420) 7.974 8.056 ( -5.388 3.027 -6.369) 8.874 8.267 ( -5.726 5.979 3.367) 8.937 8.747 ( -2.683 2.140 -3.633) 4.998 8.871 ( -3.356 2.363 1.839) 4.498 9.443 ( 4.075 -0.954 -1.374) 4.405 9.602 ( 2.182 -1.582 1.681) 3.177 9.750 ( 0.922 -0.265 -1.664) 1.921 9.819 ( -1.269 -0.208 0.864) 1.549 23.592 ( -0.450 -0.375 -0.354) 0.684 23.640 ( 0.317 0.190 0.403) 0.547 24.347 ( -1.280 -2.111 -0.699) 2.566 24.422 ( 2.341 -0.967 1.775) 3.093 24.542 ( -0.524 -1.362 -2.354) 2.770 24.636 ( 0.332 1.241 0.701) 1.464 24.835 ( 4.156 5.427 -3.408) 7.638 25.245 ( -6.276 -0.087 2.900) 6.914 ======================= Grid point 74 (53/105) ======================= q-point: (-0.65 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 9.200 -0.242 -8.939) 12.830 1.479 ( 5.616 -6.408 -12.637) 15.241 1.767 ( -2.503 3.740 2.108) 4.970 1.901 ( -0.969 4.520 4.254) 6.282 2.059 ( -1.293 1.184 4.819) 5.128 2.172 ( 1.943 1.002 7.179) 7.505 2.867 ( -0.201 -3.533 0.782) 3.624 3.047 ( -2.958 0.621 0.954) 3.170 3.290 ( -4.176 -1.030 -8.402) 9.439 3.541 ( 1.635 7.171 2.848) 7.887 3.743 ( 0.364 6.481 -0.093) 6.492 3.920 ( 1.047 5.284 2.750) 6.048 3.996 ( 0.177 -0.168 1.450) 1.471 4.036 ( 2.006 -4.526 3.465) 6.043 4.206 ( -3.328 -0.871 -6.114) 7.015 4.403 ( 0.394 -3.846 -3.540) 5.242 4.742 ( -0.002 -2.887 4.110) 5.023 4.942 ( 3.230 0.734 4.108) 5.277 7.475 ( 4.274 -1.833 -5.655) 7.322 7.732 ( -2.619 -1.321 5.318) 6.073 7.996 ( -4.611 3.239 -1.646) 5.870 8.363 ( -3.160 10.709 -2.159) 11.373 8.680 ( -3.141 -0.919 -1.291) 3.518 8.911 ( -1.874 5.119 0.450) 5.470 9.427 ( 0.244 -4.945 -1.682) 5.229 9.564 ( -0.197 -3.549 3.115) 4.726 9.759 ( 0.791 -0.594 -1.172) 1.534 9.827 ( 0.650 1.269 0.191) 1.438 23.580 ( -0.277 -0.047 0.156) 0.322 23.646 ( 0.161 -0.047 0.059) 0.177 24.292 ( -1.857 -0.489 1.672) 2.546 24.421 ( 2.814 -3.577 1.373) 4.753 24.494 ( -1.556 -0.372 -3.587) 3.928 24.666 ( 0.968 -0.039 1.694) 1.951 24.943 ( -3.069 0.244 -6.614) 7.295 25.214 ( 0.588 5.594 4.428) 7.159 ======================= Grid point 75 (54/105) ======================= q-point: ( 0.35 -0.10 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 6.466 -3.134 -6.620) 9.770 1.640 ( -9.019 -2.827 -0.135) 9.452 1.686 ( 7.582 1.973 -10.551) 13.142 1.972 ( -1.647 7.101 -2.731) 7.784 2.056 ( -1.761 -2.085 6.434) 6.989 2.255 ( 3.726 1.721 5.332) 6.729 2.866 ( 1.803 0.394 4.993) 5.323 2.974 ( 3.070 -0.485 2.891) 4.245 3.349 ( -1.544 10.530 -6.385) 12.411 3.648 ( -1.944 -4.072 -0.402) 4.530 3.679 ( -4.870 -5.458 0.189) 7.317 3.893 ( 0.047 0.516 3.729) 3.764 4.068 ( 0.733 -0.581 -0.779) 1.218 4.158 ( 5.112 1.678 -3.602) 6.475 4.172 ( -1.865 5.844 3.686) 7.157 4.367 ( 2.419 1.065 -1.370) 2.977 4.696 ( 0.419 -2.517 -0.762) 2.663 4.986 ( 1.434 -0.618 2.822) 3.225 7.520 ( 4.573 -2.335 -2.848) 5.871 7.599 ( -7.614 -0.867 0.287) 7.669 8.026 ( 1.413 2.274 2.453) 3.631 8.451 ( -5.594 5.244 -2.563) 8.085 8.664 ( 0.931 1.906 -0.787) 2.262 8.971 ( -0.873 3.847 0.640) 3.996 9.301 ( -0.327 -6.038 -0.352) 6.057 9.500 ( -0.150 -2.466 0.861) 2.616 9.753 ( -0.731 -0.190 -0.643) 0.992 9.863 ( 0.573 0.856 0.923) 1.383 23.581 ( -0.076 0.469 0.263) 0.543 23.646 ( 0.246 -0.295 -0.046) 0.387 24.257 ( -2.135 0.878 3.224) 3.965 24.419 ( 2.241 -1.558 0.526) 2.779 24.480 ( 0.977 -0.345 -4.540) 4.656 24.668 ( -0.328 -0.432 2.460) 2.519 24.812 ( -5.019 -2.857 -3.748) 6.885 25.368 ( 2.292 4.685 1.589) 5.452 ======================= Grid point 79 (55/105) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -2.623 15.671 7.814) 17.706 1.021 ( -7.697 14.484 4.507) 17.010 1.801 ( -13.775 9.737 4.635) 17.495 1.841 ( -1.487 -2.153 1.389) 2.963 2.342 ( 0.405 -7.391 -5.735) 9.364 2.402 ( 4.215 -4.241 -6.228) 8.634 2.950 ( 2.019 2.207 2.609) 3.969 3.063 ( 3.491 -5.729 1.601) 6.897 3.187 ( 6.082 7.837 -1.208) 9.993 3.468 ( -0.544 -8.455 5.345) 10.017 3.776 ( -7.155 0.674 -9.160) 11.642 3.990 ( 4.201 3.016 3.824) 6.432 4.028 ( -1.227 -0.328 1.054) 1.650 4.147 ( -1.703 -7.498 0.943) 7.746 4.275 ( 7.395 3.233 -4.595) 9.287 4.337 ( -3.384 0.886 -9.135) 9.782 4.908 ( 0.141 -4.219 3.479) 5.470 4.991 ( 2.201 0.972 -2.303) 3.331 7.228 ( -3.856 3.610 1.868) 5.602 7.753 ( 2.841 -1.499 9.101) 9.651 8.091 ( 1.638 -2.480 -7.407) 7.981 8.379 ( 6.156 -5.409 3.681) 8.983 8.659 ( 1.805 0.730 0.662) 2.056 8.943 ( 1.919 -3.699 0.135) 4.170 9.431 ( -1.829 3.231 -4.003) 5.460 9.590 ( -2.583 2.185 1.103) 3.559 9.714 ( -2.380 -3.437 5.166) 6.646 9.760 ( 2.099 2.995 -0.303) 3.669 23.582 ( -0.344 0.015 0.029) 0.346 23.656 ( 0.460 -0.210 -0.223) 0.553 24.222 ( -0.194 -0.982 4.371) 4.484 24.461 ( -1.451 2.053 -2.803) 3.765 24.574 ( -1.802 4.541 -5.054) 7.029 24.660 ( -2.287 -1.028 1.141) 2.755 24.709 ( 1.734 -2.311 4.510) 5.356 25.354 ( 4.414 -3.135 -0.099) 5.414 ======================= Grid point 81 (56/105) ======================= q-point: ( 0.11 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -0.537 18.395 0.000) 18.403 0.771 ( -20.361 19.159 0.000) 27.958 1.205 ( 11.501 27.786 0.000) 30.072 1.838 ( 2.875 -0.877 -0.000) 3.005 2.514 ( 2.345 -5.231 -0.000) 5.732 2.579 ( -0.198 -3.004 -0.000) 3.011 2.992 ( -7.033 8.465 0.000) 11.005 3.081 ( -0.999 -8.715 -0.000) 8.772 3.306 ( 6.870 6.218 -0.000) 9.266 3.364 ( -3.030 0.183 0.000) 3.036 3.736 ( 3.979 -11.763 -0.000) 12.417 3.809 ( -0.775 0.197 0.000) 0.800 4.057 ( 1.744 5.887 0.000) 6.140 4.100 ( -0.598 -6.495 -0.000) 6.523 4.372 ( 1.648 4.881 0.000) 5.152 4.639 ( -4.942 -2.332 0.000) 5.465 4.913 ( 2.197 -6.848 -0.000) 7.192 5.054 ( -1.179 -0.690 0.000) 1.367 7.106 ( -0.238 7.059 0.000) 7.063 7.676 ( -0.253 -2.515 -0.000) 2.527 8.307 ( 1.457 1.558 0.000) 2.133 8.431 ( -0.194 -8.597 -0.000) 8.599 8.656 ( -3.292 -0.113 0.000) 3.294 9.058 ( 1.128 -2.392 -0.000) 2.645 9.410 ( -2.071 0.407 0.000) 2.110 9.455 ( 1.273 -4.570 -0.000) 4.744 9.557 ( 1.317 5.176 0.000) 5.341 9.828 ( -0.657 2.174 0.000) 2.271 23.576 ( 0.128 0.300 0.000) 0.326 23.668 ( -0.078 -0.487 -0.000) 0.493 24.171 ( 0.569 -0.609 -0.000) 0.834 24.475 ( 0.196 2.321 0.000) 2.330 24.529 ( 1.177 -1.482 -0.000) 1.893 24.549 ( -0.854 4.343 0.000) 4.426 24.732 ( -0.083 -3.524 -0.000) 3.525 25.505 ( -0.601 -1.182 -0.000) 1.326 ======================= Grid point 82 (57/105) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -13.412 20.113 0.000) 24.175 1.089 ( 4.098 15.301 0.000) 15.840 1.815 ( 5.604 2.691 -0.000) 6.217 1.904 ( 5.764 11.753 0.000) 13.090 2.399 ( -0.113 -9.991 -0.000) 9.991 2.442 ( -4.748 -7.007 -0.000) 8.464 2.944 ( -0.194 -3.513 -0.000) 3.519 2.996 ( -6.281 7.982 0.000) 10.157 3.242 ( -6.488 0.847 0.000) 6.543 3.577 ( 4.576 0.229 -0.000) 4.582 3.647 ( 0.179 -4.732 -0.000) 4.736 3.852 ( 2.137 0.493 -0.000) 2.193 3.967 ( 9.025 -10.007 -0.000) 13.476 4.140 ( -1.683 1.542 0.000) 2.282 4.421 ( -7.598 -1.554 0.000) 7.755 4.522 ( -0.909 7.604 0.000) 7.658 4.842 ( 2.674 -4.996 -0.000) 5.666 4.982 ( -3.139 -2.487 0.000) 4.004 7.269 ( 1.667 7.946 0.000) 8.119 7.612 ( -0.405 -2.781 -0.000) 2.810 8.238 ( -1.971 -8.228 -0.000) 8.461 8.284 ( -6.333 1.099 0.000) 6.428 8.624 ( 0.351 0.491 0.000) 0.604 8.988 ( -4.028 -1.881 0.000) 4.446 9.451 ( 3.645 1.972 -0.000) 4.144 9.462 ( 6.379 -3.921 -0.000) 7.488 9.661 ( 0.363 3.576 0.000) 3.594 9.831 ( -2.074 1.526 0.000) 2.575 23.590 ( 0.364 0.591 0.000) 0.694 23.652 ( -0.412 -0.700 -0.000) 0.812 24.202 ( 1.329 2.194 0.000) 2.565 24.527 ( -0.161 2.714 0.000) 2.719 24.565 ( 4.504 -1.746 -0.000) 4.830 24.625 ( 1.731 2.501 0.000) 3.042 24.641 ( -1.233 -3.811 -0.000) 4.005 25.406 ( -6.125 -1.568 0.000) 6.322 ======================= Grid point 83 (58/105) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -1.583 17.745 0.000) 17.816 1.409 ( 3.555 8.856 0.000) 9.543 1.775 ( 0.250 -5.354 -0.000) 5.360 2.127 ( -5.850 -9.318 -0.000) 11.002 2.189 ( -2.724 -10.713 -0.000) 11.054 2.225 ( 2.421 5.604 0.000) 6.105 2.885 ( -4.706 1.529 0.000) 4.948 3.057 ( -3.732 7.721 0.000) 8.576 3.257 ( 3.318 3.839 0.000) 5.074 3.421 ( -11.877 -1.069 0.000) 11.925 3.501 ( 6.241 -12.979 -0.000) 14.401 3.830 ( -5.434 -1.560 0.000) 5.653 4.082 ( -0.503 -2.625 -0.000) 2.672 4.151 ( 9.016 2.507 -0.000) 9.358 4.296 ( -4.116 0.081 0.000) 4.117 4.665 ( 2.233 5.396 0.000) 5.840 4.780 ( -4.116 -2.920 0.000) 5.047 4.879 ( 1.276 -3.946 -0.000) 4.147 7.463 ( 3.421 6.833 0.000) 7.641 7.582 ( 1.893 -1.176 -0.000) 2.228 8.068 ( -2.753 -4.211 -0.000) 5.031 8.151 ( -7.550 -0.374 0.000) 7.559 8.660 ( 0.204 2.061 0.000) 2.071 8.859 ( -5.338 -1.558 0.000) 5.561 9.515 ( 5.277 -2.518 -0.000) 5.847 9.584 ( 4.488 2.435 -0.000) 5.106 9.706 ( -0.765 1.785 0.000) 1.942 9.819 ( -1.274 0.748 0.000) 1.477 23.611 ( 0.263 0.843 0.000) 0.883 23.628 ( -0.461 -0.900 -0.000) 1.011 24.298 ( 1.253 4.615 0.000) 4.782 24.503 ( -2.040 -4.521 -0.000) 4.960 24.567 ( 0.663 0.956 0.000) 1.163 24.660 ( 5.155 -1.059 -0.000) 5.262 24.712 ( 3.282 1.934 -0.000) 3.810 25.235 ( -8.494 -1.119 0.000) 8.567 ======================= Grid point 84 (59/105) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 3.421 13.585 0.000) 14.009 1.511 ( 0.563 -0.650 -0.000) 0.860 1.683 ( 0.671 -3.156 -0.000) 3.226 1.944 ( -3.736 -5.813 -0.000) 6.910 1.962 ( -0.130 -3.302 -0.000) 3.305 2.206 ( -4.352 -2.644 0.000) 5.092 2.859 ( -3.053 4.512 0.000) 5.448 3.132 ( -3.253 1.808 0.000) 3.722 3.252 ( -0.909 0.650 0.000) 1.118 3.438 ( 3.152 3.530 0.000) 4.732 3.470 ( 3.358 1.352 -0.000) 3.620 3.609 ( -8.689 -1.537 0.000) 8.824 4.059 ( 2.420 -2.570 -0.000) 3.530 4.207 ( -1.391 -2.347 -0.000) 2.728 4.314 ( 1.741 2.021 0.000) 2.667 4.595 ( -6.882 -3.894 0.000) 7.907 4.809 ( 4.143 2.895 -0.000) 5.054 4.847 ( 1.689 -3.731 -0.000) 4.095 7.629 ( 4.399 1.026 -0.000) 4.517 7.645 ( 5.030 0.338 -0.000) 5.041 7.986 ( -8.136 -0.998 0.000) 8.197 8.001 ( -3.698 4.925 0.000) 6.159 8.705 ( -0.999 3.547 0.000) 3.685 8.738 ( -4.215 -1.226 0.000) 4.390 9.561 ( 3.236 -1.315 -0.000) 3.493 9.640 ( 0.014 -1.920 -0.000) 1.920 9.750 ( 1.373 2.643 0.000) 2.979 9.806 ( -0.764 -0.331 0.000) 0.832 23.602 ( -0.251 -0.982 -0.000) 1.014 23.629 ( -0.022 0.831 0.000) 0.831 24.377 ( -2.312 -4.005 -0.000) 4.625 24.399 ( -0.178 4.358 0.000) 4.362 24.586 ( 3.180 -2.974 -0.000) 4.354 24.723 ( 4.178 -2.348 -0.000) 4.792 24.849 ( 3.734 5.635 0.000) 6.760 25.054 ( -9.121 0.294 0.000) 9.125 ======================= Grid point 85 (60/105) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 4.644 2.541 -0.000) 5.294 1.590 ( -1.824 5.214 0.000) 5.524 1.751 ( -9.053 -0.868 0.000) 9.095 1.759 ( 6.587 4.037 -0.000) 7.726 1.975 ( 3.935 -0.903 -0.000) 4.038 2.100 ( 0.022 -0.457 -0.000) 0.458 2.943 ( 1.461 4.802 0.000) 5.020 2.962 ( -3.698 -4.999 -0.000) 6.218 3.235 ( -10.902 -4.399 0.000) 11.756 3.468 ( 7.226 7.014 -0.000) 10.070 3.596 ( -2.485 9.898 0.000) 10.205 3.734 ( 4.259 6.593 0.000) 7.849 4.063 ( 3.338 -2.388 -0.000) 4.104 4.125 ( -0.067 -4.598 -0.000) 4.598 4.368 ( 3.744 -0.316 -0.000) 3.758 4.385 ( -6.792 -4.104 0.000) 7.936 4.790 ( -0.495 -3.313 -0.000) 3.350 4.922 ( 2.807 1.741 -0.000) 3.303 7.649 ( 1.395 -3.195 -0.000) 3.487 7.695 ( -2.083 -3.594 -0.000) 4.154 7.881 ( 0.152 3.386 0.000) 3.389 8.116 ( -2.417 10.944 0.000) 11.208 8.658 ( -1.838 -0.697 0.000) 1.966 8.762 ( -1.116 4.614 0.000) 4.748 9.567 ( -0.174 -4.725 -0.000) 4.728 9.583 ( 1.992 -1.847 -0.000) 2.716 9.770 ( -1.924 -0.747 0.000) 2.064 9.811 ( 0.626 1.552 0.000) 1.673 23.583 ( 0.086 -0.743 -0.000) 0.748 23.641 ( -0.114 0.589 0.000) 0.600 24.266 ( -2.000 -3.074 -0.000) 3.668 24.467 ( 0.464 2.945 0.000) 2.981 24.574 ( 3.936 -5.229 -0.000) 6.545 24.713 ( 0.637 -3.634 -0.000) 3.690 24.908 ( -7.192 0.898 0.000) 7.248 25.059 ( 3.118 8.606 0.000) 9.154 ======================= Grid point 86 (61/105) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -10.949 -3.185 0.000) 11.403 1.534 ( -16.091 3.908 0.000) 16.558 1.696 ( 1.722 2.298 0.000) 2.871 2.004 ( 9.599 4.628 -0.000) 10.656 2.025 ( 1.011 -5.234 -0.000) 5.330 2.234 ( 6.504 4.923 -0.000) 8.157 2.887 ( 2.303 -1.085 -0.000) 2.546 3.023 ( 4.676 -1.033 -0.000) 4.789 3.104 ( -4.711 8.645 0.000) 9.845 3.550 ( -6.955 3.343 0.000) 7.716 3.811 ( 1.585 -7.273 -0.000) 7.443 3.854 ( 3.358 12.047 0.000) 12.506 4.025 ( 0.577 -6.472 -0.000) 6.498 4.148 ( 5.546 2.420 -0.000) 6.051 4.195 ( -6.206 -0.848 0.000) 6.264 4.488 ( 8.986 0.227 -0.000) 8.989 4.708 ( -2.900 -1.455 0.000) 3.245 4.987 ( 1.438 1.136 -0.000) 1.833 7.504 ( -8.272 -3.155 0.000) 8.853 7.617 ( 0.943 -1.656 -0.000) 1.906 8.041 ( 7.147 3.025 -0.000) 7.761 8.245 ( -3.851 7.766 0.000) 8.668 8.655 ( 0.656 1.464 0.000) 1.604 8.845 ( 0.033 5.185 0.000) 5.185 9.471 ( 2.293 -6.813 -0.000) 7.189 9.559 ( 1.053 -3.780 -0.000) 3.924 9.708 ( -3.671 -0.017 0.000) 3.671 9.840 ( -0.448 1.453 0.000) 1.520 23.577 ( 0.218 -0.263 -0.000) 0.341 23.650 ( 0.093 0.348 0.000) 0.360 24.188 ( -1.380 -1.526 -0.000) 2.057 24.528 ( 3.033 -2.407 -0.000) 3.872 24.560 ( 2.853 -0.491 -0.000) 2.895 24.626 ( -2.879 -2.365 0.000) 3.725 24.797 ( -4.589 -1.312 0.000) 4.773 25.272 ( 1.909 8.105 0.000) 8.326 ======================= Grid point 87 (62/105) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -16.153 -4.996 0.000) 16.908 1.274 ( -20.438 4.660 0.000) 20.962 1.681 ( -15.846 -11.969 0.000) 19.859 1.763 ( 1.870 1.410 -0.000) 2.343 2.289 ( 10.384 4.297 -0.000) 11.238 2.448 ( 6.336 3.455 -0.000) 7.217 2.968 ( 5.791 -0.263 -0.000) 5.797 3.144 ( -7.578 9.058 0.000) 11.810 3.274 ( 6.775 4.753 -0.000) 8.276 3.441 ( -7.121 1.346 0.000) 7.247 3.593 ( 4.014 -13.767 -0.000) 14.341 3.896 ( -0.107 -6.554 -0.000) 6.555 4.060 ( -1.324 6.134 0.000) 6.276 4.086 ( 1.370 -4.294 -0.000) 4.508 4.338 ( 1.269 6.315 0.000) 6.441 4.644 ( -2.278 0.754 0.000) 2.400 4.701 ( 9.541 2.522 -0.000) 9.869 5.035 ( 1.547 0.719 -0.000) 1.705 7.287 ( -8.603 -2.226 0.000) 8.886 7.631 ( 2.180 -0.250 -0.000) 2.194 8.242 ( 8.674 1.883 -0.000) 8.876 8.286 ( -3.176 4.555 0.000) 5.553 8.694 ( -0.032 0.456 0.000) 0.457 8.957 ( 1.545 4.555 0.000) 4.810 9.414 ( 4.725 -5.680 -0.000) 7.389 9.487 ( 0.101 -4.513 -0.000) 4.514 9.633 ( -4.750 0.735 0.000) 4.807 9.851 ( -1.375 1.331 0.000) 1.914 23.578 ( -0.031 0.068 0.000) 0.075 23.659 ( 0.364 0.147 -0.000) 0.393 24.158 ( -0.434 0.172 0.000) 0.467 24.513 ( 2.542 -3.052 -0.000) 3.972 24.534 ( -3.217 -0.839 0.000) 3.325 24.647 ( 3.729 1.325 -0.000) 3.957 24.672 ( -4.307 -2.596 0.000) 5.029 25.433 ( 1.314 5.129 0.000) 5.295 ======================= Grid point 90 (63/105) ======================= q-point: (-0.12 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 0.000 -18.963) 18.963 0.384 ( 0.000 0.000 -18.963) 18.963 0.626 ( 0.000 0.000 -30.532) 30.532 1.893 ( 0.000 0.000 -4.512) 4.512 2.426 ( -0.000 -0.000 12.184) 12.184 2.426 ( -0.000 -0.000 12.184) 12.184 2.943 ( 0.000 0.000 -7.842) 7.842 2.943 ( 0.000 0.000 -7.842) 7.842 3.375 ( 0.000 0.000 -0.709) 0.709 3.375 ( 0.000 0.000 -0.709) 0.709 3.843 ( -0.000 -0.000 2.634) 2.634 4.031 ( 0.000 0.000 -2.983) 2.983 4.031 ( 0.000 0.000 -2.983) 2.983 4.121 ( -0.000 -0.000 5.900) 5.900 4.227 ( -0.000 -0.000 2.647) 2.647 4.240 ( -0.000 -0.000 1.334) 1.334 5.008 ( -0.000 -0.000 4.964) 4.964 5.008 ( -0.000 -0.000 4.964) 4.964 7.539 ( -0.000 -0.000 6.757) 6.757 8.010 ( 0.000 0.000 -15.429) 15.429 8.177 ( -0.000 -0.000 8.328) 8.328 8.656 ( -0.000 -0.000 0.602) 0.602 8.656 ( -0.000 -0.000 0.602) 0.602 8.721 ( 0.000 0.000 -7.466) 7.466 9.422 ( 0.000 0.000 -1.517) 1.517 9.422 ( 0.000 0.000 -1.517) 1.517 9.724 ( -0.000 -0.000 2.199) 2.199 9.947 ( -0.000 -0.000 2.556) 2.556 23.574 ( 0.000 0.000 -0.378) 0.378 23.673 ( -0.000 -0.000 0.606) 0.606 24.379 ( -0.000 -0.000 3.630) 3.630 24.379 ( -0.000 -0.000 3.630) 3.630 24.616 ( 0.000 0.000 -4.127) 4.127 24.616 ( 0.000 0.000 -4.127) 4.127 24.832 ( 0.000 0.000 -2.414) 2.414 25.334 ( -0.000 -0.000 1.768) 1.768 ======================= Grid point 93 (64/105) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 16.919 2.386 -5.863) 18.065 1.393 ( 9.564 5.396 -2.539) 11.271 1.771 ( -3.583 -0.987 1.477) 4.000 1.997 ( -7.414 -1.736 6.467) 9.990 2.199 ( -6.237 2.773 -0.303) 6.832 2.242 ( -1.282 -4.588 0.470) 4.787 2.894 ( -2.238 -4.572 -1.761) 5.386 2.959 ( 0.936 -0.423 -0.653) 1.217 3.233 ( -8.727 0.230 -3.354) 9.352 3.306 ( 8.904 -1.586 1.268) 9.133 3.732 ( -6.494 -4.113 3.803) 8.576 3.902 ( -0.911 -10.413 -3.720) 11.095 4.062 ( -0.537 3.543 2.660) 4.463 4.168 ( -0.365 5.401 -2.382) 5.914 4.234 ( 1.563 0.157 -0.482) 1.643 4.408 ( 0.809 1.730 12.604) 12.748 4.847 ( -2.681 1.299 -5.849) 6.564 4.967 ( 0.813 -2.109 -0.328) 2.284 7.424 ( 5.898 6.208 0.317) 8.569 7.701 ( 1.057 -1.624 -5.546) 5.875 7.994 ( -3.501 -2.603 5.359) 6.910 8.159 ( -4.822 -6.554 -2.188) 8.426 8.643 ( 0.066 -0.408 -0.024) 0.413 8.817 ( -3.823 -2.712 -0.923) 4.777 9.533 ( 2.510 2.382 3.154) 4.682 9.651 ( 0.058 1.350 -0.905) 1.627 9.714 ( 0.222 1.051 -4.046) 4.186 9.782 ( 1.273 -0.189 1.129) 1.712 23.591 ( -0.068 0.628 0.203) 0.664 23.641 ( -0.176 -0.647 -0.159) 0.689 24.249 ( 0.191 2.836 -2.190) 3.588 24.499 ( -0.200 -1.586 2.364) 2.854 24.641 ( 1.924 0.335 -2.113) 2.877 24.684 ( 3.706 0.676 3.942) 5.453 24.718 ( -1.571 3.893 -1.507) 4.460 25.180 ( -4.159 -6.042 -1.108) 7.419 ======================= Grid point 94 (65/105) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 11.132 1.822 -3.071) 11.691 1.530 ( 0.104 -0.421 -0.780) 0.893 1.687 ( 0.866 -2.222 1.718) 2.939 1.807 ( -9.100 0.158 2.546) 9.451 2.071 ( -1.150 -0.789 0.280) 1.422 2.150 ( -4.475 -2.516 -2.133) 5.559 2.841 ( 3.954 -1.549 1.828) 4.623 2.934 ( -5.044 0.142 2.884) 5.812 3.259 ( 4.344 6.196 -4.975) 9.055 3.451 ( 6.244 -0.430 1.072) 6.350 3.513 ( -7.832 -2.574 -0.864) 8.290 3.648 ( -3.881 -8.769 -1.197) 9.664 4.110 ( 1.082 1.301 2.548) 3.059 4.158 ( -1.907 -0.530 1.272) 2.353 4.346 ( 4.030 1.432 -1.745) 4.619 4.418 ( -3.351 1.576 4.913) 6.153 4.867 ( -0.033 3.049 -2.972) 4.258 4.930 ( 0.161 -2.985 -1.105) 3.188 7.672 ( 6.347 6.739 0.420) 9.267 7.740 ( 3.741 0.658 -2.018) 4.301 7.863 ( -5.216 -1.683 1.947) 5.817 7.933 ( -4.848 -7.450 -0.000) 8.888 8.655 ( 0.642 1.100 -0.124) 1.279 8.712 ( -2.149 -2.067 -0.405) 3.009 9.606 ( 1.490 1.350 0.595) 2.097 9.648 ( -1.337 -0.086 -0.595) 1.466 9.757 ( 1.648 0.916 -0.932) 2.104 9.790 ( -0.290 -0.277 0.683) 0.792 23.605 ( 0.032 0.865 0.107) 0.872 23.624 ( -0.158 -0.850 -0.151) 0.878 24.324 ( 0.828 3.719 -0.912) 3.917 24.418 ( -1.561 -3.512 0.132) 3.846 24.722 ( 3.984 -0.904 0.234) 4.092 24.744 ( -1.469 2.097 2.533) 3.601 24.791 ( 2.686 4.971 -0.515) 5.674 24.976 ( -4.383 -6.260 -1.482) 7.784 ======================= Grid point 99 (66/105) ======================= q-point: (-0.36 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -4.022 -9.167 -13.128) 16.509 1.111 ( 8.004 -14.195 -12.467) 20.518 1.683 ( -1.437 -14.196 -12.787) 19.160 1.894 ( -0.616 4.918 -2.368) 5.493 2.206 ( -2.609 -1.167 9.911) 10.314 2.293 ( -0.093 -3.173 10.747) 11.206 2.984 ( -2.427 2.741 2.022) 4.182 3.087 ( 6.641 4.068 4.276) 8.884 3.357 ( -5.395 -1.493 -4.539) 7.207 3.430 ( 3.904 -1.488 -4.773) 6.344 3.810 ( -6.499 2.495 -4.153) 8.106 3.948 ( 2.309 4.234 -2.377) 5.376 3.962 ( 3.004 -5.272 4.044) 7.292 4.114 ( 3.262 1.612 -1.419) 3.905 4.241 ( -3.706 -2.724 5.043) 6.825 4.328 ( -0.380 -2.960 4.726) 5.590 4.823 ( 1.159 3.403 6.591) 7.508 4.964 ( -0.831 -2.811 4.668) 5.512 7.288 ( -0.514 2.029 -5.442) 5.831 7.916 ( 0.374 5.592 3.640) 6.682 8.101 ( -0.277 2.842 -5.225) 5.955 8.624 ( -4.522 3.072 -0.450) 5.485 8.707 ( 6.619 3.127 -4.657) 8.677 8.918 ( -1.767 -4.066 1.133) 4.576 9.404 ( -0.251 3.931 0.353) 3.955 9.468 ( 1.049 -0.475 -1.964) 2.277 9.682 ( -0.761 -1.111 -0.122) 1.352 9.871 ( 0.359 -0.756 0.423) 0.938 23.587 ( 0.021 -0.126 -0.503) 0.519 23.649 ( 0.039 0.283 0.814) 0.863 24.338 ( -0.613 -1.250 2.054) 2.481 24.385 ( 1.363 -1.825 3.310) 4.018 24.439 ( 1.045 4.750 -6.300) 7.959 24.679 ( -1.002 0.701 -2.990) 3.230 24.825 ( -1.423 3.431 -3.971) 5.437 25.411 ( 0.494 -2.236 4.460) 5.014 ======================= Grid point 100 (67/105) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 7.803 4.139 -17.670) 19.754 0.886 ( -0.972 -13.633 -15.644) 20.774 1.527 ( 12.591 -11.024 -16.688) 23.634 1.947 ( -1.967 2.404 -2.521) 4.000 2.193 ( 2.138 0.562 10.522) 10.752 2.245 ( 2.142 -3.534 11.664) 12.374 2.978 ( -2.237 2.927 2.304) 4.345 3.161 ( 0.514 -4.190 3.086) 5.229 3.312 ( -1.483 6.754 -3.394) 7.703 3.476 ( 0.188 -4.994 -9.999) 11.179 3.772 ( -2.885 6.584 -0.755) 7.228 3.905 ( 2.902 -3.408 1.640) 4.767 4.088 ( -3.210 -1.290 6.544) 7.402 4.139 ( -0.831 -0.666 -4.214) 4.346 4.192 ( 2.068 1.736 3.650) 4.541 4.235 ( 2.835 -1.444 3.530) 4.752 4.882 ( -1.669 -2.344 7.734) 8.252 4.907 ( 3.027 0.738 5.769) 6.557 7.333 ( -3.788 4.145 -4.691) 7.317 7.971 ( -1.049 0.882 9.570) 9.667 8.143 ( -5.296 5.599 -13.892) 15.886 8.591 ( -2.220 3.417 0.748) 4.143 8.784 ( -4.564 -0.643 -4.189) 6.228 8.871 ( 6.297 -2.735 0.112) 6.866 9.405 ( -1.898 1.899 -1.753) 3.207 9.514 ( 1.996 -2.743 -1.132) 3.576 9.682 ( 1.218 -0.297 2.422) 2.727 9.849 ( -1.184 0.726 0.643) 1.531 23.585 ( 0.006 -0.020 -0.557) 0.557 23.653 ( -0.166 0.138 0.854) 0.881 24.328 ( 0.972 -0.399 2.490) 2.703 24.354 ( 1.497 -2.419 3.779) 4.730 24.513 ( -5.842 4.500 -7.302) 10.378 24.695 ( 0.183 0.661 -2.684) 2.770 24.871 ( -0.594 2.119 -4.805) 5.285 25.360 ( 0.973 -1.549 4.871) 5.203 ======================= Grid point 104 (68/105) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -9.519 3.936 9.399) 13.944 1.527 ( -1.689 4.582 3.575) 6.052 1.653 ( 5.083 -2.504 -2.650) 6.255 1.864 ( 0.547 -4.730 -4.904) 6.835 2.062 ( 5.632 -0.733 -2.858) 6.358 2.259 ( -1.756 -5.088 -1.922) 5.715 2.876 ( 2.234 -5.608 3.352) 6.905 2.934 ( -0.688 -0.804 -2.619) 2.825 3.243 ( 3.021 9.174 -0.464) 9.670 3.394 ( -5.138 -5.555 5.174) 9.167 3.662 ( -0.208 -7.909 -2.414) 8.272 3.779 ( 6.717 -4.682 2.805) 8.655 4.039 ( 0.895 0.605 -2.077) 2.341 4.156 ( -0.152 0.713 -1.265) 1.460 4.265 ( -3.001 3.309 -4.376) 6.253 4.374 ( -1.600 2.034 3.413) 4.283 4.858 ( 0.924 2.261 -2.762) 3.687 4.981 ( -0.216 -1.719 1.335) 2.188 7.583 ( -7.806 4.027 1.689) 8.944 7.678 ( 7.394 4.621 1.215) 8.804 7.944 ( -2.655 -5.445 -1.804) 6.321 8.062 ( 4.736 -7.952 1.404) 9.362 8.645 ( 0.006 0.622 0.184) 0.648 8.785 ( 1.507 -4.643 -0.144) 4.883 9.534 ( -1.424 4.138 -0.619) 4.419 9.653 ( 0.845 1.983 -0.692) 2.264 9.765 ( -0.133 0.580 0.286) 0.660 9.790 ( -0.615 -1.611 0.812) 1.906 23.592 ( -0.186 0.476 -0.427) 0.666 23.638 ( 0.190 -0.538 0.267) 0.630 24.317 ( -0.854 0.706 -0.932) 1.448 24.436 ( 1.051 -0.438 0.348) 1.191 24.623 ( -3.235 4.759 -3.288) 6.628 24.699 ( 0.447 1.861 2.318) 3.006 24.785 ( 1.621 0.530 1.892) 2.548 25.118 ( 1.217 -7.700 -0.061) 7.796 ======================= Grid point 105 (69/105) ======================= q-point: ( 0.64 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -2.858 9.898 1.894) 10.475 1.587 ( -1.331 -7.700 -8.205) 11.331 1.614 ( 4.410 -0.838 1.246) 4.658 1.809 ( -0.809 3.342 4.408) 5.591 2.036 ( 0.116 -3.709 -1.946) 4.190 2.274 ( 4.740 0.731 0.291) 4.804 2.852 ( 4.667 -1.021 -1.812) 5.110 2.983 ( 3.846 -2.140 3.502) 5.624 3.215 ( -6.058 -1.440 3.236) 7.017 3.506 ( 2.439 -3.282 -4.240) 5.890 3.533 ( 5.198 7.452 0.708) 9.114 3.800 ( 5.791 -5.733 -5.213) 9.674 4.021 ( -2.142 0.461 0.454) 2.238 4.161 ( -0.487 -0.062 0.956) 1.075 4.285 ( -1.529 1.263 -1.211) 2.324 4.376 ( -1.694 1.546 3.859) 4.489 4.859 ( -2.341 -0.961 0.971) 2.711 4.978 ( 1.527 0.441 -1.635) 2.280 7.545 ( -5.716 6.186 0.610) 8.445 7.733 ( -3.559 -7.526 0.184) 8.327 7.914 ( 6.071 4.355 -0.228) 7.475 8.073 ( 7.783 -4.578 -1.102) 9.097 8.652 ( -0.091 -0.497 0.834) 0.975 8.778 ( 4.153 -1.026 -0.032) 4.278 9.538 ( -3.893 1.175 -0.252) 4.075 9.653 ( -1.767 -0.870 0.805) 2.128 9.763 ( -1.013 0.303 0.012) 1.057 9.791 ( 1.845 0.521 0.083) 1.919 23.592 ( -0.462 0.175 0.255) 0.556 23.638 ( 0.559 -0.207 -0.164) 0.618 24.314 ( -0.869 0.975 2.872) 3.155 24.444 ( 0.956 -1.473 -1.660) 2.417 24.651 ( -1.113 2.533 -3.365) 4.356 24.696 ( -6.197 -1.058 1.205) 6.402 24.747 ( -0.591 0.606 2.160) 2.320 25.126 ( 8.026 -1.776 -0.895) 8.269 ======================= Grid point 108 (70/105) ======================= q-point: (-0.60 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -0.116 -8.657 -8.133) 11.879 1.575 ( -3.557 9.457 -0.285) 10.108 1.715 ( 0.745 0.691 -5.694) 5.784 1.960 ( -5.889 0.367 4.834) 7.628 2.103 ( 4.807 -2.430 -3.693) 6.531 2.268 ( -0.376 -4.652 4.630) 6.574 2.888 ( 2.527 1.761 2.405) 3.908 3.037 ( 5.975 -9.263 5.743) 12.429 3.477 ( -4.605 5.401 -2.801) 7.630 3.503 ( -8.103 -0.716 -2.756) 8.589 3.593 ( 3.312 3.578 -0.661) 4.920 3.965 ( -0.565 -1.059 8.184) 8.272 3.990 ( -0.270 6.027 -1.090) 6.131 4.142 ( -1.652 -2.546 -0.312) 3.051 4.274 ( 1.987 -3.494 0.042) 4.020 4.455 ( 6.179 -3.081 -4.894) 8.463 4.657 ( -0.720 -0.424 -2.143) 2.300 4.965 ( -1.452 -1.806 3.975) 4.602 7.480 ( -1.621 -4.106 -3.043) 5.362 7.593 ( 0.178 7.200 1.549) 7.367 8.060 ( 1.185 -0.590 1.498) 2.000 8.470 ( -3.170 3.949 -0.563) 5.095 8.698 ( 0.766 1.490 -0.989) 1.945 9.003 ( -0.712 -0.749 0.671) 1.233 9.251 ( 1.533 0.677 -0.972) 1.937 9.486 ( 1.284 1.064 -0.053) 1.668 9.749 ( -0.202 0.400 -0.890) 0.997 9.870 ( -0.233 -0.514 1.497) 1.600 23.593 ( 0.661 0.169 -0.040) 0.684 23.638 ( -0.411 -0.345 0.126) 0.551 24.288 ( 2.334 2.306 2.575) 4.171 24.420 ( 1.350 -2.344 0.919) 2.857 24.474 ( -0.107 -0.552 -5.674) 5.702 24.661 ( -0.280 1.317 1.268) 1.849 24.750 ( -3.298 3.204 -1.259) 4.767 25.415 ( -0.005 -1.879 1.595) 2.465 ======================= Grid point 110 (71/105) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 2.364 -10.019 -13.015) 16.594 1.614 ( 0.336 -6.136 -3.328) 6.989 1.714 ( -0.425 -0.585 0.799) 1.077 1.899 ( -6.021 7.072 6.000) 11.057 2.057 ( -1.387 0.388 2.498) 2.884 2.207 ( 1.231 -5.141 -0.382) 5.300 2.906 ( 1.773 -5.420 2.269) 6.138 3.085 ( 5.764 1.609 5.745) 8.296 3.314 ( -7.115 0.279 -5.672) 9.103 3.571 ( -1.390 8.178 -2.701) 8.724 3.640 ( -1.485 2.458 3.129) 4.247 3.922 ( 2.025 -1.021 3.883) 4.497 3.978 ( -8.387 -2.752 0.648) 8.851 4.151 ( 1.595 -0.294 -1.826) 2.442 4.251 ( 1.862 -0.437 -0.690) 2.033 4.434 ( 0.971 -5.035 -9.207) 10.539 4.711 ( 4.227 1.377 4.232) 6.138 4.881 ( -1.468 -3.674 7.340) 8.339 7.407 ( 0.359 -1.794 -6.328) 6.587 7.707 ( 0.474 3.570 7.185) 8.037 8.118 ( -0.980 5.170 -4.977) 7.243 8.402 ( -8.058 3.263 3.084) 9.224 8.778 ( -0.193 4.386 -3.817) 5.817 8.937 ( -3.140 -0.703 0.901) 3.341 9.352 ( 4.806 1.535 -0.220) 5.050 9.549 ( 3.009 -0.407 -0.165) 3.041 9.738 ( 0.290 -1.099 -2.027) 2.323 9.845 ( -1.127 -0.663 2.105) 2.478 23.600 ( -0.227 -0.164 -0.700) 0.754 23.632 ( 0.309 0.048 0.782) 0.842 24.348 ( 1.305 -1.601 0.519) 2.129 24.389 ( 1.149 -1.808 2.226) 3.090 24.517 ( 1.778 1.493 -4.772) 5.306 24.680 ( -2.644 1.998 -1.239) 3.538 24.771 ( 1.092 4.457 -0.885) 4.673 25.344 ( -3.625 -1.547 2.767) 4.815 ======================= Grid point 111 (72/105) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 7.709 -1.075 -14.651) 16.590 1.411 ( 1.755 -11.347 -10.100) 15.292 1.760 ( 1.672 3.816 7.350) 8.449 1.950 ( -3.093 3.052 0.525) 4.377 2.062 ( 0.547 -0.834 4.609) 4.716 2.142 ( 1.288 -0.442 5.598) 5.761 2.860 ( 0.977 -2.166 0.943) 2.557 3.119 ( -3.662 0.727 0.895) 3.839 3.308 ( 1.473 1.005 -4.386) 4.735 3.586 ( -5.777 1.410 -1.226) 6.072 3.744 ( -0.252 7.752 -1.345) 7.872 3.868 ( 1.978 1.969 3.975) 4.857 3.958 ( 3.305 -0.783 2.568) 4.258 4.073 ( -3.799 -3.580 2.256) 5.686 4.259 ( -1.365 -0.107 -3.915) 4.148 4.378 ( 2.016 -3.835 -7.471) 8.637 4.747 ( -0.575 -3.086 7.410) 8.047 4.864 ( 4.625 0.407 5.588) 7.265 7.414 ( 1.836 -0.337 -7.143) 7.382 7.751 ( -0.111 0.559 8.955) 8.973 8.126 ( -7.634 3.796 -6.309) 10.606 8.412 ( -2.188 8.846 0.704) 9.140 8.762 ( -5.078 -0.382 -2.653) 5.742 8.935 ( -0.380 3.470 -0.018) 3.490 9.418 ( 0.782 -1.673 -2.261) 2.920 9.559 ( 0.948 -2.606 3.713) 4.634 9.733 ( 1.675 -1.263 -1.743) 2.727 9.820 ( -0.026 0.157 0.915) 0.928 23.588 ( -0.522 -0.039 -0.177) 0.553 23.641 ( 0.335 -0.060 0.340) 0.481 24.318 ( -0.609 -0.913 0.938) 1.443 24.374 ( 1.995 -3.175 2.060) 4.278 24.530 ( -1.889 0.006 -4.783) 5.143 24.665 ( -1.440 1.526 1.264) 2.450 24.942 ( 2.891 4.752 -5.949) 8.145 25.244 ( -3.304 0.310 4.862) 5.887 ======================= Grid point 112 (73/105) ======================= q-point: (-0.60 -0.15 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 7.281 -5.711 -10.074) 13.679 1.490 ( 11.242 4.945 -14.439) 18.956 1.790 ( -5.848 -1.582 2.250) 6.462 1.946 ( 3.774 2.316 1.013) 4.543 2.095 ( -0.761 0.962 5.594) 5.727 2.193 ( 2.807 0.455 7.466) 7.989 2.851 ( -0.923 2.397 2.830) 3.822 2.988 ( -3.617 -5.179 1.394) 6.469 3.359 ( 0.011 6.814 -8.811) 11.138 3.623 ( 2.997 -1.028 1.686) 3.589 3.774 ( -3.534 -2.588 4.415) 6.220 3.893 ( 0.028 -2.138 4.909) 5.355 4.045 ( 4.877 4.513 -5.636) 8.713 4.060 ( 0.233 2.899 -2.135) 3.607 4.224 ( -2.529 1.302 -0.154) 2.849 4.344 ( 0.629 -0.716 0.584) 1.118 4.688 ( 0.385 -2.635 1.697) 3.158 4.944 ( 3.074 -0.634 4.807) 5.741 7.443 ( 2.970 -1.522 -6.100) 6.953 7.713 ( -3.830 -0.698 5.540) 6.771 8.057 ( -4.874 2.984 -1.194) 5.838 8.561 ( -4.889 8.443 -3.513) 10.370 8.655 ( -0.777 -1.085 -0.353) 1.380 8.984 ( -0.237 1.818 -0.545) 1.912 9.331 ( -2.554 -4.169 0.229) 4.894 9.505 ( -0.387 -2.039 0.849) 2.243 9.748 ( 1.192 -0.535 -1.420) 1.930 9.848 ( 1.023 0.846 1.461) 1.974 23.584 ( -0.267 0.492 0.092) 0.568 23.641 ( 0.216 -0.381 0.148) 0.462 24.296 ( -1.672 0.783 2.553) 3.151 24.369 ( 2.694 -1.481 1.032) 3.243 24.488 ( -1.669 -0.096 -5.286) 5.544 24.671 ( -0.289 0.437 2.098) 2.162 24.910 ( -4.829 -3.395 -5.445) 8.030 25.319 ( 2.746 4.630 3.735) 6.552 ======================= Grid point 119 (74/105) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -0.969 17.060 0.000) 17.088 1.125 ( -17.252 17.524 0.000) 24.591 1.662 ( 7.638 16.984 0.000) 18.622 1.820 ( 3.978 1.143 -0.000) 4.139 2.365 ( 3.227 -10.286 -0.000) 10.780 2.486 ( 0.169 -6.245 -0.000) 6.247 2.952 ( -0.924 -4.948 -0.000) 5.034 3.160 ( -8.621 8.297 0.000) 11.965 3.390 ( -6.726 2.568 0.000) 7.200 3.442 ( 8.838 4.764 -0.000) 10.041 3.497 ( 8.610 -9.455 -0.000) 12.788 3.824 ( -0.383 1.466 0.000) 1.515 3.974 ( -6.117 -6.092 0.000) 8.633 4.141 ( 2.019 2.596 0.000) 3.289 4.436 ( 3.388 0.152 -0.000) 3.391 4.612 ( -4.611 0.944 0.000) 4.706 4.768 ( 4.186 -7.949 -0.000) 8.984 5.029 ( -1.421 -2.079 -0.000) 2.518 7.259 ( -0.567 8.638 0.000) 8.656 7.623 ( -0.582 -2.834 -0.000) 2.893 8.259 ( -0.125 -8.951 -0.000) 8.952 8.346 ( 0.752 2.523 0.000) 2.632 8.658 ( -3.513 0.419 0.000) 3.538 9.020 ( 1.160 -1.536 -0.000) 1.924 9.370 ( 1.856 -4.146 -0.000) 4.542 9.424 ( -1.286 1.085 0.000) 1.682 9.649 ( 0.828 4.226 0.000) 4.307 9.858 ( -0.596 0.953 0.000) 1.124 23.582 ( 0.370 0.312 -0.000) 0.484 23.658 ( -0.218 -0.546 -0.000) 0.588 24.174 ( 1.362 1.027 -0.000) 1.706 24.498 ( 1.684 -1.742 -0.000) 2.423 24.528 ( 0.076 3.078 0.000) 3.079 24.627 ( -1.739 3.672 0.000) 4.063 24.658 ( -0.227 -4.053 -0.000) 4.059 25.478 ( -0.775 -1.671 -0.000) 1.842 ======================= Grid point 120 (75/105) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -12.320 18.978 0.000) 22.626 1.359 ( 1.426 12.310 0.000) 12.393 1.744 ( 2.576 -6.127 -0.000) 6.647 2.144 ( 5.518 9.281 0.000) 10.798 2.167 ( 0.369 -12.915 -0.000) 12.920 2.283 ( -5.463 -9.320 -0.000) 10.803 2.920 ( 1.512 0.369 -0.000) 1.556 3.166 ( -7.574 9.390 0.000) 12.064 3.289 ( -6.850 4.148 0.000) 8.008 3.354 ( 8.196 -13.968 -0.000) 16.195 3.669 ( -12.606 -3.594 0.000) 13.109 3.873 ( 0.299 1.544 0.000) 1.572 3.913 ( 14.724 6.105 -0.000) 15.940 4.126 ( -3.123 -2.850 0.000) 4.228 4.368 ( -2.641 -3.563 -0.000) 4.435 4.652 ( -0.551 5.505 0.000) 5.532 4.748 ( 5.587 -4.748 -0.000) 7.332 4.918 ( -3.539 -4.178 -0.000) 5.476 7.422 ( 0.857 7.561 0.000) 7.609 7.565 ( 0.073 -1.950 -0.000) 1.952 8.102 ( -0.896 -5.241 -0.000) 5.317 8.306 ( -7.826 1.125 0.000) 7.906 8.653 ( 0.098 2.615 0.000) 2.616 8.956 ( -4.262 -1.436 0.000) 4.498 9.397 ( 6.513 -2.757 -0.000) 7.072 9.499 ( 3.994 2.787 -0.000) 4.870 9.717 ( -0.327 2.319 0.000) 2.342 9.846 ( -1.319 0.104 0.000) 1.323 23.602 ( 0.646 0.585 -0.000) 0.872 23.638 ( -0.567 -0.745 -0.000) 0.936 24.259 ( 2.642 3.458 0.000) 4.352 24.513 ( 2.086 -3.722 -0.000) 4.267 24.582 ( -1.318 3.006 0.000) 3.282 24.585 ( 1.264 -1.817 -0.000) 2.213 24.663 ( 1.076 1.597 0.000) 1.926 25.377 ( -5.786 -1.498 0.000) 5.977 ======================= Grid point 121 (76/105) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( -4.615 17.536 0.000) 18.133 1.510 ( -0.472 0.862 0.000) 0.983 1.657 ( 2.066 -6.131 -0.000) 6.470 1.958 ( 0.341 -10.532 -0.000) 10.537 2.009 ( -3.677 -3.951 -0.000) 5.397 2.262 ( -1.117 -1.427 -0.000) 1.812 2.946 ( -4.032 4.262 0.000) 5.867 3.158 ( -0.247 -3.485 -0.000) 3.494 3.280 ( 0.339 -2.848 -0.000) 2.868 3.360 ( 2.602 6.765 0.000) 7.248 3.467 ( -4.904 5.069 0.000) 7.053 3.802 ( -9.522 -1.601 0.000) 9.656 4.019 ( 1.560 -3.478 -0.000) 3.811 4.205 ( 3.672 1.166 -0.000) 3.853 4.284 ( 0.114 0.207 0.000) 0.236 4.701 ( -3.379 -5.279 -0.000) 6.268 4.741 ( 2.394 2.410 0.000) 3.397 4.800 ( 2.389 -4.204 -0.000) 4.836 7.559 ( 2.601 2.575 -0.000) 3.660 7.571 ( 2.658 -0.071 -0.000) 2.659 8.055 ( -1.786 3.558 0.000) 3.981 8.150 ( -9.001 0.205 0.000) 9.004 8.722 ( -0.560 4.396 0.000) 4.432 8.833 ( -5.406 -1.160 0.000) 5.529 9.478 ( 5.470 -1.345 -0.000) 5.633 9.612 ( 2.865 -0.072 -0.000) 2.866 9.741 ( -0.443 2.112 0.000) 2.158 9.820 ( -0.756 -0.665 0.000) 1.006 23.610 ( -0.609 -0.850 -0.000) 1.046 23.625 ( 0.471 0.659 0.000) 0.810 24.381 ( 2.331 3.339 0.000) 4.072 24.420 ( -1.851 -4.070 -0.000) 4.471 24.574 ( -2.103 0.088 0.000) 2.105 24.635 ( 4.590 -1.371 -0.000) 4.791 24.768 ( 4.419 4.100 -0.000) 6.028 25.222 ( -7.989 -0.476 0.000) 8.004 ======================= Grid point 122 (77/105) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 2.822 -0.454 -0.000) 2.859 1.611 ( -0.485 8.450 0.000) 8.464 1.661 ( 3.227 4.119 0.000) 5.233 1.779 ( 2.587 -7.387 -0.000) 7.827 1.995 ( -2.659 2.667 0.000) 3.766 2.130 ( -2.617 -4.767 -0.000) 5.438 2.964 ( -3.436 5.633 0.000) 6.598 3.015 ( -1.081 -8.967 -0.000) 9.032 3.345 ( 4.628 5.890 0.000) 7.491 3.447 ( -9.373 -1.826 0.000) 9.549 3.619 ( -0.361 12.037 0.000) 12.043 3.658 ( 2.040 5.511 0.000) 5.877 4.011 ( 2.242 -2.220 -0.000) 3.156 4.132 ( -0.925 -5.466 -0.000) 5.544 4.337 ( 0.363 0.273 -0.000) 0.454 4.502 ( -5.227 -5.600 -0.000) 7.660 4.775 ( 1.912 -3.412 -0.000) 3.911 4.851 ( 4.396 1.707 -0.000) 4.715 7.610 ( 2.329 -1.914 -0.000) 3.015 7.646 ( 4.414 -0.354 -0.000) 4.428 7.984 ( -8.364 0.813 0.000) 8.404 8.164 ( -2.282 10.886 0.000) 11.122 8.716 ( -4.184 -1.076 0.000) 4.320 8.793 ( -1.881 5.494 0.000) 5.807 9.538 ( 2.923 -1.179 -0.000) 3.152 9.576 ( -0.547 -4.723 -0.000) 4.754 9.793 ( -0.505 -0.944 -0.000) 1.071 9.795 ( 0.947 1.894 0.000) 2.117 23.586 ( -0.352 -0.665 -0.000) 0.753 23.642 ( 0.135 0.416 0.000) 0.438 24.310 ( -2.400 -2.855 -0.000) 3.729 24.455 ( 1.893 0.278 -0.000) 1.913 24.530 ( -0.586 -1.413 -0.000) 1.530 24.674 ( 2.987 -2.429 -0.000) 3.850 24.981 ( 4.959 7.889 0.000) 9.318 25.060 ( -8.212 -0.052 0.000) 8.212 ======================= Grid point 124 (78/105) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 4.780 -2.777 -0.000) 5.528 1.646 ( -6.920 0.520 0.000) 6.939 1.832 ( -2.872 8.503 0.000) 8.975 1.844 ( 6.897 4.017 -0.000) 7.981 1.955 ( 0.387 -1.802 -0.000) 1.843 2.125 ( 4.653 3.130 -0.000) 5.608 2.861 ( 0.345 -4.633 -0.000) 4.645 2.982 ( -0.482 -1.849 -0.000) 1.911 3.246 ( -9.336 6.663 0.000) 11.470 3.576 ( 4.507 4.713 0.000) 6.521 3.787 ( 1.515 -2.346 -0.000) 2.793 3.847 ( -2.620 13.952 0.000) 14.196 4.008 ( 1.092 -6.858 -0.000) 6.945 4.050 ( 4.183 1.621 -0.000) 4.486 4.304 ( -4.950 -4.077 0.000) 6.413 4.354 ( 4.393 -0.981 -0.000) 4.501 4.740 ( -0.486 -1.681 -0.000) 1.750 4.947 ( 2.843 0.667 -0.000) 2.920 7.597 ( 1.089 -2.169 -0.000) 2.427 7.633 ( -3.851 -2.907 0.000) 4.825 7.944 ( 1.438 3.050 0.000) 3.372 8.326 ( -4.145 10.286 0.000) 11.090 8.652 ( -0.663 0.181 0.000) 0.688 8.864 ( -1.828 5.739 0.000) 6.023 9.448 ( 0.146 -7.363 -0.000) 7.365 9.538 ( 1.120 -2.786 -0.000) 3.003 9.761 ( -1.812 -0.163 0.000) 1.819 9.837 ( 0.666 1.039 0.000) 1.234 23.574 ( 0.003 -0.137 -0.000) 0.137 23.648 ( 0.095 0.115 0.000) 0.149 24.225 ( -2.313 -1.177 0.000) 2.595 24.469 ( 3.206 -3.720 -0.000) 4.911 24.525 ( 0.464 1.304 0.000) 1.384 24.655 ( -0.043 -2.373 -0.000) 2.373 24.904 ( -6.605 -1.393 0.000) 6.751 25.222 ( 3.452 7.946 0.000) 8.663 ======================= Grid point 125 (79/105) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -13.418 -3.248 0.000) 13.805 1.554 ( -5.425 -1.343 0.000) 5.588 1.750 ( -4.871 -1.190 0.000) 5.014 1.935 ( -8.515 -0.215 0.000) 8.518 2.086 ( 10.311 3.746 -0.000) 10.970 2.319 ( 6.843 3.524 -0.000) 7.697 2.868 ( 4.493 -0.554 -0.000) 4.527 3.055 ( 9.555 4.366 -0.000) 10.505 3.317 ( -6.590 13.294 0.000) 14.837 3.574 ( -5.906 -1.888 0.000) 6.200 3.604 ( -3.303 -12.532 -0.000) 12.960 3.899 ( 0.538 -5.294 -0.000) 5.321 4.066 ( -0.257 8.747 0.000) 8.751 4.069 ( 0.419 -6.960 -0.000) 6.973 4.295 ( 2.802 5.999 0.000) 6.621 4.517 ( 9.335 3.232 -0.000) 9.879 4.691 ( -2.465 -0.648 0.000) 2.549 4.996 ( 2.406 -0.262 -0.000) 2.420 7.454 ( -8.416 -2.043 0.000) 8.661 7.591 ( 1.837 -1.112 -0.000) 2.147 8.085 ( 7.174 1.640 -0.000) 7.359 8.366 ( -5.092 4.523 0.000) 6.811 8.688 ( 0.560 1.211 0.000) 1.334 8.945 ( -0.286 4.701 0.000) 4.710 9.339 ( 2.891 -5.777 -0.000) 6.460 9.486 ( -0.017 -3.364 -0.000) 3.364 9.712 ( -3.449 0.362 0.000) 3.468 9.862 ( 0.109 0.699 0.000) 0.708 23.578 ( 0.018 0.327 0.000) 0.328 23.652 ( 0.330 -0.070 -0.000) 0.338 24.180 ( -1.788 0.616 0.000) 1.891 24.464 ( 2.545 -2.101 -0.000) 3.300 24.581 ( 2.895 0.894 -0.000) 3.030 24.593 ( -2.607 -1.025 0.000) 2.801 24.755 ( -4.511 -2.948 0.000) 5.389 25.400 ( 2.135 4.757 0.000) 5.214 ======================= Grid point 140 (80/105) ======================= q-point: (-0.31 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -4.492 2.436 -19.131) 19.802 0.864 ( 5.494 -10.534 -15.698) 19.687 1.389 ( -0.830 -15.012 -20.975) 25.807 1.969 ( -0.117 2.949 -3.698) 4.732 2.182 ( -1.241 -1.103 12.191) 12.303 2.215 ( 0.909 -4.000 11.884) 12.572 3.021 ( -0.559 0.983 0.369) 1.190 3.098 ( 1.048 -4.440 3.979) 6.053 3.378 ( -4.388 5.431 -8.196) 10.767 3.441 ( 4.662 1.623 -6.796) 8.400 3.841 ( -1.481 -4.827 3.152) 5.952 3.879 ( 0.202 4.370 -0.707) 4.431 4.044 ( 1.202 4.287 -0.590) 4.491 4.152 ( 1.968 1.376 0.569) 2.468 4.193 ( -2.728 -2.049 4.608) 5.734 4.226 ( 0.052 -7.172 4.225) 8.324 4.866 ( 0.823 1.128 7.653) 7.779 4.905 ( -0.733 -2.807 6.906) 7.491 7.382 ( -0.107 6.630 -2.994) 7.275 7.979 ( 0.023 1.457 9.308) 9.422 8.208 ( -0.123 7.878 -14.192) 16.233 8.643 ( -1.086 -0.011 0.675) 1.279 8.749 ( 2.738 -3.911 0.382) 4.790 8.846 ( -1.441 0.095 -5.277) 5.471 9.451 ( -1.713 1.037 -1.370) 2.426 9.461 ( 1.948 -0.177 -1.954) 2.765 9.671 ( -0.303 -0.328 2.456) 2.497 9.864 ( 0.140 0.342 2.344) 2.372 23.585 ( 0.004 -0.063 -0.625) 0.628 23.654 ( 0.008 0.235 0.920) 0.949 24.318 ( -0.174 -0.780 2.854) 2.964 24.335 ( 0.263 -2.397 3.481) 4.234 24.582 ( 0.744 8.896 -6.747) 11.190 24.692 ( -0.514 0.572 -3.522) 3.605 24.881 ( -0.569 2.099 -4.375) 4.886 25.345 ( 0.217 -4.522 4.953) 6.710 ======================= Grid point 145 (81/105) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -2.341 4.057 1.865) 5.041 1.560 ( 1.447 -1.334 2.110) 2.885 1.626 ( -2.114 0.876 -3.312) 4.026 1.783 ( 2.733 -3.045 0.338) 4.106 2.055 ( -1.363 0.350 -1.489) 2.049 2.175 ( 3.959 -3.147 -0.015) 5.057 2.820 ( -0.599 -0.187 -0.148) 0.645 2.903 ( 3.594 -2.493 0.659) 4.424 3.349 ( -6.880 1.307 2.995) 7.616 3.429 ( 4.131 9.159 -1.112) 10.109 3.513 ( -2.134 -7.345 -1.022) 7.717 3.655 ( 8.042 -6.602 -0.843) 10.439 4.070 ( -2.053 1.721 -0.723) 2.775 4.142 ( 1.514 -1.286 0.206) 1.998 4.336 ( -2.702 2.905 -2.186) 4.530 4.397 ( -0.128 0.110 2.600) 2.605 4.892 ( -1.133 1.182 -0.527) 1.720 4.948 ( 1.301 -1.377 0.142) 1.900 7.673 ( -7.343 5.385 0.577) 9.124 7.782 ( 4.337 4.956 1.924) 6.861 7.823 ( -2.585 -5.906 -1.822) 6.699 7.928 ( 7.165 -6.017 -0.333) 9.362 8.660 ( -0.670 0.821 0.308) 1.103 8.716 ( 2.131 -2.288 -0.161) 3.131 9.596 ( -2.174 2.248 -0.291) 3.141 9.658 ( 0.910 -0.964 0.118) 1.331 9.773 ( -0.085 0.315 -0.076) 0.336 9.778 ( -0.195 -0.028 0.332) 0.386 23.603 ( -0.558 0.559 -0.084) 0.795 23.626 ( 0.592 -0.589 0.073) 0.839 24.342 ( -1.636 1.543 0.633) 2.337 24.410 ( 1.903 -1.756 -0.551) 2.647 24.686 ( -2.179 2.235 -2.043) 3.730 24.742 ( 0.945 -0.065 1.858) 2.085 24.805 ( -4.324 2.977 0.579) 5.281 24.989 ( 5.374 -5.026 -0.379) 7.368 ======================= Grid point 149 (82/105) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -1.800 -9.394 -12.966) 16.112 1.580 ( 3.521 -9.777 -9.476) 14.064 1.741 ( -2.525 4.685 3.086) 6.152 1.976 ( -0.891 -1.504 2.682) 3.201 2.088 ( -1.182 0.846 2.529) 2.917 2.187 ( -0.071 -4.008 3.464) 5.298 2.905 ( -2.014 -1.682 3.126) 4.082 2.951 ( 6.743 2.866 3.615) 8.170 3.465 ( -3.404 -2.096 -4.789) 6.238 3.535 ( 0.811 1.033 -4.670) 4.852 3.697 ( -4.452 6.011 3.573) 8.290 3.905 ( 0.858 -4.473 10.576) 11.516 4.072 ( -0.173 -0.567 -7.874) 7.896 4.125 ( 0.978 3.154 -2.149) 3.940 4.216 ( 0.357 -2.584 1.482) 3.000 4.394 ( 3.533 -3.630 -2.378) 5.596 4.660 ( 0.424 0.795 1.698) 1.922 4.918 ( -1.951 -3.280 6.123) 7.215 7.416 ( -1.144 -1.984 -6.343) 6.744 7.705 ( -0.169 4.036 6.441) 7.603 8.106 ( 1.879 5.377 -2.577) 6.252 8.548 ( -6.214 3.810 0.712) 7.324 8.736 ( 4.987 2.504 -2.896) 6.287 8.981 ( -1.467 -1.505 -1.083) 2.364 9.293 ( 0.591 3.560 1.387) 3.866 9.501 ( 1.552 0.367 -0.840) 1.803 9.739 ( -0.339 -1.420 -1.915) 2.408 9.857 ( -0.061 -0.927 2.345) 2.522 23.596 ( 0.584 0.140 -0.301) 0.671 23.633 ( -0.367 -0.165 0.474) 0.621 24.318 ( 1.470 0.406 1.987) 2.505 24.366 ( 0.961 -2.715 1.709) 3.349 24.494 ( 0.732 2.449 -5.900) 6.430 24.683 ( 0.870 1.238 0.772) 1.699 24.826 ( -4.861 4.531 -3.177) 7.366 25.373 ( 0.732 -2.535 3.156) 4.114 ======================= Grid point 150 (83/105) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 3.460 -3.246 -17.532) 18.163 1.396 ( 0.446 -12.509 -9.197) 15.533 1.745 ( -0.547 1.699 8.784) 8.964 1.978 ( 0.777 -0.262 -3.011) 3.120 2.052 ( 0.177 -2.232 3.764) 4.380 2.124 ( 0.559 -2.295 3.946) 4.599 2.855 ( -1.508 1.088 2.911) 3.455 3.126 ( 3.841 1.202 3.223) 5.156 3.328 ( -4.982 2.003 -5.961) 8.023 3.690 ( 6.344 4.304 -5.633) 9.513 3.702 ( -5.520 2.168 1.554) 6.130 3.881 ( 2.544 -2.172 4.408) 5.533 3.934 ( -6.229 -0.948 4.354) 7.659 4.133 ( -2.024 -1.423 0.256) 2.487 4.248 ( 2.417 -0.497 -2.813) 3.742 4.333 ( 2.216 -5.063 -7.386) 9.225 4.744 ( 2.800 1.336 6.899) 7.564 4.802 ( -0.398 -3.996 7.757) 8.735 7.402 ( -0.321 1.260 -7.411) 7.525 7.753 ( -0.236 1.628 9.411) 9.554 8.243 ( -3.337 7.099 -8.576) 11.622 8.475 ( -5.280 4.393 3.518) 7.717 8.853 ( -3.064 2.636 -4.321) 5.917 8.918 ( 1.640 -1.022 -0.374) 1.969 9.394 ( 1.531 2.597 -0.344) 3.034 9.529 ( 1.866 -1.420 1.478) 2.772 9.705 ( 0.971 -2.139 -2.163) 3.194 9.826 ( -0.423 -1.296 2.551) 2.892 23.597 ( -0.368 -0.079 -0.610) 0.716 23.634 ( 0.320 0.094 0.769) 0.838 24.312 ( 0.859 -1.719 0.885) 2.116 24.343 ( 1.368 -2.788 2.611) 4.058 24.561 ( -1.286 3.090 -4.744) 5.805 24.714 ( -2.387 1.431 -1.473) 3.149 24.879 ( 1.919 6.197 -3.304) 7.281 25.305 ( -2.217 -2.593 4.084) 5.322 ======================= Grid point 151 (84/105) ======================= q-point: (-0.54 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 4.206 -5.600 -13.010) 14.775 1.284 ( 9.421 2.170 -16.288) 18.941 1.839 ( 3.237 4.330 5.860) 7.973 1.885 ( -0.823 -5.859 0.923) 5.988 2.082 ( 1.976 0.608 4.462) 4.918 2.133 ( 3.236 -1.178 5.487) 6.479 2.886 ( -2.136 4.566 1.257) 5.195 3.076 ( -4.133 -5.436 1.235) 6.940 3.367 ( -0.917 5.932 -6.067) 8.535 3.582 ( -0.661 -2.835 -1.139) 3.126 3.814 ( -0.358 -1.430 7.935) 8.070 3.889 ( 0.326 1.271 -3.007) 3.280 3.947 ( 3.602 0.867 -1.236) 3.905 4.091 ( -1.652 4.819 1.349) 5.270 4.250 ( -0.081 -1.848 -1.417) 2.330 4.315 ( 2.871 -2.170 -3.165) 4.792 4.691 ( -0.924 -2.063 6.042) 6.451 4.867 ( 4.777 -0.524 6.280) 7.908 7.416 ( -0.203 0.204 -7.281) 7.287 7.757 ( -1.364 0.200 9.087) 9.191 8.196 ( -8.802 3.410 -5.230) 10.791 8.591 ( 0.722 8.893 -1.614) 9.068 8.732 ( -5.871 -2.561 -1.291) 6.534 8.974 ( 1.380 0.180 -2.182) 2.589 9.387 ( -3.000 -1.215 -0.304) 3.251 9.512 ( -0.197 -1.909 1.544) 2.463 9.711 ( 2.468 -0.918 -1.388) 2.977 9.824 ( 1.414 0.289 2.164) 2.601 23.591 ( -0.392 0.341 -0.255) 0.579 23.638 ( 0.169 -0.274 0.461) 0.562 24.310 ( 0.379 -0.132 2.268) 2.303 24.322 ( 2.018 -1.788 1.327) 3.006 24.544 ( -4.142 1.338 -5.806) 7.256 24.690 ( -1.749 1.072 1.235) 2.394 24.980 ( -1.872 -1.247 -6.959) 7.314 25.271 ( 1.855 2.497 6.036) 6.790 ======================= Grid point 160 (85/105) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -1.397 13.857 0.000) 13.928 1.432 ( -12.001 13.583 0.000) 18.125 1.703 ( 0.473 -3.438 -0.000) 3.470 2.025 ( 6.528 11.481 0.000) 13.207 2.143 ( 2.112 -11.982 -0.000) 12.167 2.349 ( -0.893 -7.954 -0.000) 8.004 2.878 ( 1.749 -2.783 -0.000) 3.287 3.178 ( 7.691 -10.556 -0.000) 13.061 3.368 ( -11.211 5.416 0.000) 12.451 3.459 ( -9.030 4.356 0.000) 10.025 3.602 ( 15.797 5.119 -0.000) 16.605 3.857 ( 0.372 1.387 0.000) 1.436 3.903 ( -10.232 0.277 0.000) 10.235 4.157 ( 0.849 -0.568 -0.000) 1.022 4.376 ( 2.046 -4.966 -0.000) 5.371 4.620 ( 6.932 -7.299 -0.000) 10.066 4.673 ( -1.231 3.870 0.000) 4.061 4.974 ( -2.091 -3.589 -0.000) 4.153 7.425 ( -0.951 8.130 0.000) 8.185 7.573 ( -0.779 -2.185 -0.000) 2.320 8.105 ( 0.507 -6.382 -0.000) 6.402 8.404 ( -1.313 3.372 0.000) 3.618 8.675 ( -2.151 1.359 0.000) 2.544 8.999 ( 0.288 -0.620 -0.000) 0.683 9.300 ( 2.271 -2.914 -0.000) 3.695 9.452 ( 0.368 1.738 0.000) 1.777 9.718 ( 0.167 2.977 0.000) 2.982 9.864 ( -0.467 -0.308 0.000) 0.559 23.588 ( 0.688 0.272 -0.000) 0.740 23.648 ( -0.412 -0.557 -0.000) 0.693 24.209 ( 2.263 2.436 0.000) 3.325 24.461 ( 1.813 -2.163 -0.000) 2.823 24.587 ( -0.272 -3.045 -0.000) 3.057 24.587 ( 0.271 2.831 0.000) 2.844 24.692 ( -3.218 3.332 0.000) 4.632 25.441 ( -0.646 -2.123 -0.000) 2.219 ======================= Grid point 161 (86/105) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -5.614 10.953 0.000) 12.308 1.530 ( -1.596 4.393 0.000) 4.674 1.627 ( -1.131 -2.189 -0.000) 2.464 1.943 ( 0.866 -9.950 -0.000) 9.988 2.103 ( -5.379 -8.239 -0.000) 9.839 2.246 ( 2.651 1.577 -0.000) 3.084 2.949 ( 3.675 2.620 -0.000) 4.513 3.089 ( 6.503 -12.798 -0.000) 14.356 3.337 ( -6.573 7.145 0.000) 9.708 3.394 ( -6.058 6.424 0.000) 8.830 3.599 ( -6.501 -1.579 0.000) 6.690 3.901 ( 0.797 0.831 0.000) 1.151 4.045 ( -5.378 -4.957 0.000) 7.314 4.077 ( 7.604 8.768 0.000) 11.606 4.296 ( -0.262 -3.554 -0.000) 3.563 4.656 ( 6.771 -4.889 -0.000) 8.351 4.720 ( 0.149 1.359 0.000) 1.367 4.824 ( -3.666 -5.400 -0.000) 6.527 7.532 ( 0.275 3.257 0.000) 3.269 7.541 ( 0.518 -0.432 -0.000) 0.674 8.068 ( 0.384 2.338 0.000) 2.369 8.328 ( -9.183 1.243 0.000) 9.267 8.724 ( 0.234 4.742 0.000) 4.748 8.934 ( -4.715 -0.858 0.000) 4.792 9.358 ( 6.508 -1.179 -0.000) 6.614 9.544 ( 3.774 1.550 -0.000) 4.080 9.754 ( -0.682 1.659 0.000) 1.794 9.835 ( -0.796 -1.195 -0.000) 1.436 23.612 ( 0.904 0.470 -0.000) 1.019 23.624 ( -0.738 -0.694 0.000) 1.014 24.322 ( 3.428 2.641 -0.000) 4.328 24.435 ( 0.558 -4.113 -0.000) 4.151 24.566 ( 2.043 -0.235 -0.000) 2.056 24.640 ( -2.971 2.979 0.000) 4.207 24.698 ( 1.316 2.534 0.000) 2.855 25.348 ( -4.796 -1.601 0.000) 5.057 ======================= Grid point 162 (87/105) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -0.937 -2.655 -0.000) 2.815 1.548 ( 5.164 -3.217 -0.000) 6.084 1.701 ( -5.303 14.379 0.000) 15.326 1.746 ( 0.546 -10.576 -0.000) 10.590 2.017 ( -0.264 2.673 0.000) 2.686 2.184 ( -2.645 -6.320 -0.000) 6.851 2.982 ( 4.333 -9.264 -0.000) 10.228 3.035 ( -2.404 4.626 0.000) 5.213 3.318 ( -1.974 2.426 0.000) 3.128 3.502 ( 0.928 7.343 0.000) 7.401 3.630 ( -0.969 10.769 0.000) 10.812 3.759 ( -10.569 -2.730 0.000) 10.915 3.963 ( 3.290 -2.245 -0.000) 3.983 4.160 ( -1.683 -4.572 -0.000) 4.872 4.322 ( 1.704 1.976 0.000) 2.609 4.583 ( -2.919 -6.718 -0.000) 7.325 4.723 ( 2.989 -3.596 -0.000) 4.676 4.767 ( 4.000 0.623 -0.000) 4.049 7.571 ( 1.551 -0.510 -0.000) 1.633 7.575 ( 2.616 0.436 -0.000) 2.652 8.161 ( -9.803 1.026 0.000) 9.857 8.194 ( -0.607 9.878 0.000) 9.896 8.813 ( -5.635 -0.955 0.000) 5.716 8.824 ( -1.098 6.008 0.000) 6.108 9.464 ( 4.922 -0.168 -0.000) 4.925 9.577 ( 0.658 -3.403 -0.000) 3.466 9.781 ( 0.356 1.727 0.000) 1.763 9.797 ( -0.106 -1.668 -0.000) 1.672 23.596 ( -0.734 -0.577 0.000) 0.934 23.635 ( 0.591 0.318 -0.000) 0.672 24.351 ( -1.559 -3.025 -0.000) 3.403 24.401 ( 3.136 -1.348 -0.000) 3.414 24.591 ( -4.992 1.741 0.000) 5.287 24.613 ( 2.951 -0.777 -0.000) 3.051 24.874 ( 5.909 6.928 0.000) 9.106 25.209 ( -6.898 -1.055 0.000) 6.978 ======================= Grid point 164 (88/105) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 3.776 -2.656 -0.000) 4.616 1.660 ( 6.318 2.156 -0.000) 6.675 1.717 ( 7.783 2.205 -0.000) 8.089 1.817 ( -5.207 4.126 0.000) 6.644 2.041 ( -3.512 2.100 0.000) 4.092 2.057 ( 2.441 -1.086 -0.000) 2.671 2.867 ( -0.522 -5.600 -0.000) 5.625 3.031 ( -4.088 0.078 0.000) 4.089 3.433 ( -9.503 1.683 0.000) 9.651 3.451 ( 6.697 5.519 -0.000) 8.678 3.745 ( 2.416 1.706 -0.000) 2.957 3.881 ( 0.317 14.342 0.000) 14.345 3.993 ( 2.152 1.359 -0.000) 2.545 4.000 ( -1.074 -8.105 -0.000) 8.176 4.321 ( -0.243 -1.956 -0.000) 1.971 4.387 ( -3.834 -6.224 -0.000) 7.310 4.725 ( 2.037 -1.665 -0.000) 2.631 4.875 ( 4.590 0.593 -0.000) 4.628 7.577 ( 0.936 -1.355 -0.000) 1.647 7.630 ( 2.708 -1.323 -0.000) 3.014 8.016 ( -7.696 2.410 0.000) 8.065 8.388 ( -2.067 11.910 0.000) 12.088 8.693 ( -3.803 -1.434 0.000) 4.064 8.906 ( -2.197 5.765 0.000) 6.169 9.461 ( -1.286 -7.018 -0.000) 7.135 9.514 ( 1.541 -1.328 -0.000) 2.034 9.776 ( 0.180 -0.601 -0.000) 0.627 9.819 ( 1.052 0.682 -0.000) 1.254 23.578 ( -0.409 -0.074 0.000) 0.416 23.645 ( 0.260 -0.060 -0.000) 0.266 24.272 ( -2.357 -1.095 0.000) 2.599 24.408 ( 3.039 -3.350 -0.000) 4.523 24.546 ( -2.656 1.482 0.000) 3.042 24.637 ( 1.567 -1.353 -0.000) 2.070 25.041 ( -7.350 -2.109 0.000) 7.647 25.138 ( 5.307 7.962 0.000) 9.569 ======================= Grid point 166 (89/105) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 5.247 -1.367 -0.000) 5.422 1.623 ( -8.939 -2.392 0.000) 9.253 1.890 ( -3.334 -5.160 -0.000) 6.143 1.901 ( 9.015 2.047 -0.000) 9.245 2.014 ( -2.574 9.309 0.000) 9.659 2.191 ( 6.342 2.463 -0.000) 6.803 2.809 ( 1.229 -0.259 -0.000) 1.256 2.937 ( 2.180 -1.151 -0.000) 2.465 3.432 ( -5.255 11.090 0.000) 12.272 3.641 ( -0.277 0.655 0.000) 0.711 3.669 ( -2.677 -8.470 -0.000) 8.883 3.851 ( 3.424 -5.501 -0.000) 6.479 4.071 ( -0.560 -1.561 -0.000) 1.658 4.109 ( -3.859 8.921 0.000) 9.720 4.253 ( 1.027 -0.214 -0.000) 1.049 4.353 ( 7.374 2.493 -0.000) 7.784 4.725 ( -0.670 -0.183 0.000) 0.695 4.941 ( 3.382 -1.372 -0.000) 3.649 7.564 ( 0.893 -1.349 -0.000) 1.618 7.582 ( -3.961 -2.354 0.000) 4.607 7.999 ( 0.684 2.685 0.000) 2.770 8.477 ( -6.343 4.346 0.000) 7.689 8.673 ( 0.978 2.155 0.000) 2.367 8.964 ( -1.456 3.984 0.000) 4.242 9.308 ( 0.280 -6.123 -0.000) 6.129 9.489 ( -0.282 -1.830 -0.000) 1.851 9.762 ( -1.637 0.136 0.000) 1.642 9.850 ( 1.100 0.280 -0.000) 1.135 23.578 ( -0.116 0.533 0.000) 0.545 23.646 ( 0.320 -0.309 -0.000) 0.445 24.223 ( -2.555 1.007 0.000) 2.747 24.413 ( 2.797 -1.578 -0.000) 3.212 24.546 ( 0.496 0.692 0.000) 0.852 24.624 ( -0.640 -0.737 -0.000) 0.976 24.854 ( -5.882 -3.757 0.000) 6.979 25.348 ( 3.334 4.804 0.000) 5.847 ======================= Grid point 182 (90/105) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 0.000 -17.759) 17.759 0.753 ( 0.000 0.000 -17.759) 17.759 1.205 ( 0.000 0.000 -26.873) 26.873 2.001 ( 0.000 0.000 -5.504) 5.504 2.170 ( -0.000 -0.000 13.051) 13.051 2.170 ( -0.000 -0.000 13.051) 13.051 3.029 ( 0.000 0.000 -0.566) 0.566 3.029 ( 0.000 0.000 -0.566) 0.566 3.460 ( 0.000 0.000 -8.098) 8.098 3.460 ( 0.000 0.000 -8.098) 8.098 3.776 ( -0.000 -0.000 3.783) 3.783 3.980 ( -0.000 -0.000 7.819) 7.819 4.091 ( 0.000 0.000 -2.397) 2.397 4.091 ( 0.000 0.000 -2.397) 2.397 4.158 ( -0.000 -0.000 3.875) 3.875 4.187 ( -0.000 -0.000 3.677) 3.677 4.875 ( -0.000 -0.000 7.795) 7.795 4.875 ( -0.000 -0.000 7.795) 7.795 7.464 ( -0.000 -0.000 0.745) 0.745 7.991 ( -0.000 -0.000 9.755) 9.755 8.330 ( 0.000 0.000 -16.118) 16.118 8.641 ( -0.000 -0.000 0.746) 0.746 8.641 ( -0.000 -0.000 0.746) 0.746 8.872 ( 0.000 0.000 -6.709) 6.709 9.459 ( 0.000 0.000 -2.012) 2.012 9.459 ( 0.000 0.000 -2.012) 2.012 9.666 ( -0.000 -0.000 3.251) 3.251 9.873 ( -0.000 -0.000 4.706) 4.706 23.584 ( 0.000 0.000 -0.662) 0.662 23.657 ( -0.000 -0.000 0.949) 0.949 24.310 ( -0.000 -0.000 3.012) 3.012 24.310 ( -0.000 -0.000 3.012) 3.012 24.698 ( 0.000 0.000 -3.714) 3.714 24.698 ( 0.000 0.000 -3.714) 3.714 24.899 ( 0.000 0.000 -4.243) 4.243 25.282 ( -0.000 -0.000 3.362) 3.362 ======================= Grid point 191 (91/105) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -2.809 -3.975 -16.721) 17.415 1.364 ( 3.478 -11.650 -12.023) 17.099 1.787 ( -3.808 0.147 5.470) 6.666 1.924 ( 4.207 -3.218 0.753) 5.350 2.065 ( -1.510 -3.849 3.301) 5.291 2.119 ( -0.085 -2.479 3.249) 4.088 2.932 ( -5.301 3.641 2.317) 6.835 3.019 ( 5.501 2.909 2.312) 6.639 3.454 ( -5.733 1.591 -4.797) 7.642 3.536 ( 7.326 0.033 -5.413) 9.109 3.807 ( -5.180 4.768 4.199) 8.197 3.829 ( 1.852 -2.283 7.754) 8.293 4.022 ( 1.056 -3.045 -5.308) 6.210 4.163 ( -0.521 -3.219 2.609) 4.177 4.193 ( 0.461 2.279 -4.862) 5.389 4.305 ( 0.704 -5.634 -1.333) 5.832 4.686 ( 1.767 1.709 5.768) 6.270 4.840 ( -2.188 -4.561 7.305) 8.886 7.413 ( -0.521 1.665 -7.226) 7.433 7.758 ( -0.157 1.909 9.257) 9.453 8.249 ( 1.831 8.990 -6.352) 11.159 8.604 ( -6.596 1.900 1.710) 7.074 8.790 ( 7.247 2.472 -3.214) 8.305 8.947 ( -2.586 -1.803 -3.086) 4.412 9.376 ( 0.104 4.660 2.322) 5.208 9.501 ( 0.747 -0.277 -1.197) 1.438 9.699 ( -0.266 -2.608 -1.864) 3.217 9.829 ( 0.148 -1.932 3.283) 3.812 23.598 ( 0.282 0.085 -0.607) 0.675 23.633 ( -0.176 0.075 0.798) 0.821 24.301 ( 0.005 -1.603 1.269) 2.045 24.321 ( 0.840 -2.192 2.366) 3.333 24.569 ( 0.730 5.261 -5.359) 7.545 24.713 ( 1.475 1.808 -0.455) 2.377 24.914 ( -4.350 4.383 -4.545) 7.667 25.315 ( 1.230 -3.581 4.728) 6.058 ======================= Grid point 192 (92/105) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 4.582 2.729 -17.574) 18.365 1.182 ( 1.067 -8.607 -13.009) 15.634 1.763 ( 3.152 -0.517 -0.640) 3.258 1.911 ( -0.790 -3.237 1.298) 3.576 2.008 ( 4.530 -2.872 8.522) 10.070 2.096 ( 0.916 -0.813 1.721) 2.112 2.926 ( -2.386 5.105 1.864) 5.935 3.099 ( 1.949 -4.031 2.142) 4.964 3.413 ( -4.758 6.970 -5.084) 9.852 3.670 ( -6.106 -5.106 -6.183) 10.079 3.752 ( 5.772 2.104 0.431) 6.159 3.875 ( 1.099 2.372 0.892) 2.762 3.955 ( -3.747 1.121 5.385) 6.655 4.111 ( -0.447 0.289 3.816) 3.853 4.208 ( 4.406 -3.569 -0.991) 5.756 4.253 ( 2.750 -3.523 -4.919) 6.646 4.722 ( -2.077 -2.046 7.321) 7.880 4.775 ( 4.378 -0.059 6.733) 8.032 7.442 ( -1.959 2.278 -6.523) 7.182 7.777 ( -0.810 0.926 9.598) 9.677 8.367 ( -8.061 5.407 -7.878) 12.501 8.574 ( 0.173 5.817 0.764) 5.870 8.824 ( -2.196 -4.685 -1.909) 5.515 8.932 ( 2.126 1.422 -3.284) 4.163 9.438 ( -2.117 1.660 -1.416) 3.041 9.506 ( 0.849 -0.789 1.916) 2.239 9.665 ( 1.914 -1.745 -1.099) 2.813 9.800 ( 1.013 -1.227 3.616) 3.951 23.597 ( -0.237 0.083 -0.660) 0.706 23.635 ( 0.064 0.026 0.843) 0.846 24.287 ( 1.262 -0.928 1.450) 2.134 24.295 ( 1.136 -1.901 2.033) 3.006 24.633 ( -4.430 4.110 -4.444) 7.501 24.732 ( -2.264 0.494 -1.011) 2.528 24.978 ( 1.228 3.131 -5.711) 6.628 25.253 ( 0.423 -2.215 5.678) 6.109 ======================= Grid point 202 (93/105) ======================= q-point: ( 0.28 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 1.019 -5.041 -0.000) 5.143 1.571 ( -2.632 7.620 0.000) 8.061 1.754 ( -8.613 8.778 0.000) 12.298 1.928 ( 0.889 -10.132 -0.000) 10.171 2.164 ( 6.000 3.244 -0.000) 6.821 2.188 ( -2.786 -8.189 -0.000) 8.650 2.856 ( 4.645 0.818 -0.000) 4.716 2.971 ( 4.680 -9.020 -0.000) 10.162 3.493 ( -9.043 5.920 0.000) 10.808 3.547 ( -8.501 4.617 0.000) 9.674 3.619 ( 5.960 -1.666 -0.000) 6.189 3.846 ( 3.248 -3.284 -0.000) 4.619 4.009 ( -2.009 8.976 0.000) 9.198 4.145 ( -3.406 -0.076 0.000) 3.407 4.280 ( 1.805 -4.580 -0.000) 4.923 4.491 ( 9.672 -6.059 -0.000) 11.413 4.723 ( -0.194 0.835 0.000) 0.858 4.895 ( -3.320 -4.517 -0.000) 5.606 7.544 ( -0.687 -0.680 0.000) 0.967 7.545 ( -1.452 3.648 0.000) 3.927 8.044 ( 1.964 0.843 -0.000) 2.137 8.472 ( -4.660 3.535 0.000) 5.850 8.712 ( 1.237 2.566 0.000) 2.848 8.994 ( -1.048 0.065 0.000) 1.050 9.263 ( 2.071 -0.809 -0.000) 2.223 9.486 ( 1.737 1.637 -0.000) 2.387 9.763 ( -0.166 1.605 0.000) 1.614 9.848 ( -0.427 -1.367 -0.000) 1.432 23.593 ( 0.949 0.280 -0.000) 0.990 23.637 ( -0.614 -0.522 0.000) 0.806 24.260 ( 2.754 2.645 -0.000) 3.818 24.411 ( 1.138 -3.094 -0.000) 3.297 24.552 ( 0.082 -0.413 -0.000) 0.421 24.629 ( 1.220 1.588 0.000) 2.002 24.766 ( -5.155 4.525 0.000) 6.860 25.396 ( -0.018 -2.687 -0.000) 2.687 ======================= Grid point 203 (94/105) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 4.461 -5.730 -0.000) 7.261 1.527 ( -4.498 -2.692 0.000) 5.242 1.748 ( -0.296 -11.156 -0.000) 11.160 1.812 ( -5.285 10.940 0.000) 12.149 2.032 ( -1.624 0.520 0.000) 1.705 2.218 ( -0.367 -4.155 -0.000) 4.171 2.886 ( 4.278 -7.505 -0.000) 8.638 3.019 ( 4.062 4.362 0.000) 5.960 3.403 ( -6.343 0.331 0.000) 6.351 3.525 ( -3.947 7.028 0.000) 8.060 3.649 ( -0.559 6.176 0.000) 6.202 3.871 ( 6.315 -4.379 -0.000) 7.685 3.969 ( -10.448 -2.528 0.000) 10.750 4.184 ( -0.626 -0.201 0.000) 0.658 4.268 ( 3.657 2.461 -0.000) 4.408 4.556 ( 6.308 -5.677 -0.000) 8.486 4.712 ( 1.567 -1.649 -0.000) 2.274 4.724 ( -3.577 -4.526 -0.000) 5.769 7.547 ( 0.507 0.908 0.000) 1.040 7.556 ( -0.000 0.102 0.000) 0.102 8.185 ( 1.551 8.838 0.000) 8.973 8.355 ( -10.177 1.633 0.000) 10.307 8.827 ( 1.013 5.606 0.000) 5.697 8.921 ( -5.229 -0.589 0.000) 5.262 9.354 ( 5.921 0.873 -0.000) 5.985 9.550 ( 2.057 -1.007 -0.000) 2.291 9.779 ( 0.027 0.727 0.000) 0.728 9.802 ( -0.473 -2.258 -0.000) 2.307 23.612 ( -0.867 -0.491 0.000) 0.997 23.619 ( 0.989 0.317 -0.000) 1.039 24.344 ( 2.755 -0.489 -0.000) 2.798 24.362 ( 0.377 -3.419 -0.000) 3.440 24.574 ( 0.953 1.119 0.000) 1.469 24.693 ( -3.468 2.394 0.000) 4.214 24.779 ( 1.863 6.010 0.000) 6.292 25.312 ( -3.527 -2.239 0.000) 4.178 ======================= Grid point 205 (95/105) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.096 -3.206 -0.000) 3.208 1.512 ( 8.194 -0.407 -0.000) 8.204 1.601 ( 4.005 -1.922 -0.000) 4.442 1.932 ( -4.844 8.231 0.000) 9.551 2.034 ( -0.829 -8.446 -0.000) 8.487 2.067 ( 0.181 2.088 0.000) 2.096 2.859 ( 1.723 -2.894 -0.000) 3.368 3.103 ( -2.256 1.534 0.000) 2.729 3.367 ( 1.208 3.232 0.000) 3.450 3.586 ( -5.061 0.196 0.000) 5.065 3.738 ( -3.779 1.111 0.000) 3.939 3.844 ( 2.815 10.659 0.000) 11.024 3.937 ( 4.388 0.310 -0.000) 4.399 4.051 ( -3.791 -6.243 -0.000) 7.304 4.328 ( 0.264 -1.565 -0.000) 1.587 4.454 ( -2.769 -6.416 -0.000) 6.988 4.670 ( 3.059 -1.877 -0.000) 3.589 4.777 ( 5.342 0.421 -0.000) 5.359 7.564 ( 0.364 0.068 -0.000) 0.370 7.583 ( 1.619 0.207 -0.000) 1.632 8.192 ( -10.108 2.271 0.000) 10.360 8.403 ( 0.440 11.345 0.000) 11.353 8.791 ( -5.889 -1.597 0.000) 6.101 8.937 ( -0.762 5.220 0.000) 5.275 9.470 ( 3.149 0.845 -0.000) 3.260 9.489 ( -1.460 -5.442 -0.000) 5.635 9.762 ( 0.969 -1.711 -0.000) 1.966 9.799 ( 1.109 0.037 -0.000) 1.109 23.590 ( -0.766 -0.078 0.000) 0.770 23.637 ( 0.560 -0.063 -0.000) 0.564 24.305 ( -0.921 -1.678 -0.000) 1.914 24.354 ( 2.482 -2.816 -0.000) 3.754 24.610 ( 0.799 0.612 -0.000) 1.006 24.624 ( -5.370 1.392 0.000) 5.547 25.023 ( 6.353 8.133 0.000) 10.320 25.173 ( -5.946 -2.920 0.000) 6.624 ======================= Grid point 207 (96/105) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 5.051 -2.719 -0.000) 5.736 1.705 ( 6.719 2.153 -0.000) 7.056 1.773 ( -1.910 -6.087 -0.000) 6.380 1.818 ( 7.257 5.802 -0.000) 9.292 2.089 ( -2.781 3.490 0.000) 4.463 2.089 ( 3.842 1.561 -0.000) 4.147 2.825 ( -2.539 1.544 0.000) 2.972 2.965 ( -4.392 -5.797 -0.000) 7.273 3.511 ( -3.087 5.183 0.000) 6.032 3.567 ( 6.627 6.625 -0.000) 9.371 3.700 ( -0.845 -5.254 -0.000) 5.322 3.831 ( -1.442 -8.987 -0.000) 9.102 4.073 ( 1.179 5.838 0.000) 5.955 4.150 ( 1.830 13.229 0.000) 13.355 4.261 ( 0.842 -4.269 -0.000) 4.351 4.274 ( -3.316 -5.124 -0.000) 6.103 4.708 ( 2.442 -0.455 -0.000) 2.484 4.865 ( 4.502 -1.786 -0.000) 4.843 7.558 ( -0.281 -0.692 -0.000) 0.747 7.599 ( 1.132 -1.725 -0.000) 2.063 8.073 ( -7.505 3.388 0.000) 8.234 8.599 ( -5.247 7.791 0.000) 9.393 8.657 ( -0.220 -1.038 -0.000) 1.061 8.993 ( -1.353 2.751 0.000) 3.065 9.328 ( -2.221 -5.945 -0.000) 6.346 9.494 ( -0.230 -0.331 -0.000) 0.403 9.772 ( 0.658 0.097 -0.000) 0.665 9.823 ( 1.660 -0.251 -0.000) 1.679 23.583 ( -0.409 0.593 0.000) 0.720 23.640 ( 0.346 -0.465 -0.000) 0.580 24.269 ( -1.879 0.745 0.000) 2.021 24.358 ( 2.792 -1.551 -0.000) 3.194 24.566 ( -2.485 0.557 0.000) 2.547 24.627 ( -0.100 0.538 0.000) 0.547 24.975 ( -6.485 -4.777 0.000) 8.055 25.271 ( 4.747 5.483 0.000) 7.253 ======================= Grid point 234 (97/105) ======================= q-point: (-0.43 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -2.009 1.616 -16.641) 16.839 1.165 ( 2.040 -8.174 -13.579) 15.980 1.737 ( -0.646 -4.539 -10.746) 11.683 1.900 ( 1.227 0.827 9.328) 9.444 1.968 ( -0.582 -4.874 8.236) 9.588 2.088 ( -0.043 -1.272 0.632) 1.421 2.992 ( -3.480 1.969 1.627) 4.316 3.033 ( 3.191 -1.390 2.129) 4.080 3.538 ( -7.279 6.823 -6.375) 11.840 3.578 ( 9.085 4.600 -5.254) 11.459 3.780 ( -0.738 -2.792 1.791) 3.398 3.870 ( -2.151 -0.954 1.422) 2.749 4.006 ( 2.855 3.177 2.069) 4.746 4.100 ( -2.344 -2.579 3.568) 4.988 4.187 ( -0.581 -5.728 -0.790) 5.811 4.193 ( 1.322 -2.770 -1.101) 3.261 4.715 ( 1.445 1.135 6.475) 6.730 4.760 ( -1.497 -3.296 6.827) 7.728 7.466 ( -0.088 3.135 -5.673) 6.482 7.786 ( -0.035 1.101 9.520) 9.583 8.437 ( 1.236 10.273 -7.602) 12.840 8.625 ( -3.633 0.490 0.989) 3.797 8.779 ( 3.399 -4.645 -4.130) 7.084 8.937 ( -0.989 1.055 -2.319) 2.733 9.458 ( 0.331 3.484 0.744) 3.578 9.495 ( -0.257 -0.169 -1.293) 1.329 9.647 ( -0.043 -2.495 -0.641) 2.577 9.788 ( 0.085 -2.046 4.690) 5.118 23.599 ( 0.044 0.028 -0.787) 0.789 23.635 ( -0.026 0.157 0.971) 0.984 24.274 ( -0.074 -1.070 1.488) 1.834 24.281 ( 0.183 -1.718 1.891) 2.561 24.684 ( -0.183 6.108 -3.559) 7.071 24.745 ( 1.051 1.283 -1.647) 2.338 24.981 ( -1.654 2.143 -5.404) 6.044 25.241 ( 0.663 -3.626 5.349) 6.496 ======================= Grid point 245 (98/105) ======================= q-point: (-0.67 -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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 1.122 -6.210 -0.000) 6.311 1.638 ( -6.715 -0.008 0.000) 6.715 1.742 ( 1.027 -9.929 -0.000) 9.982 1.873 ( -0.495 2.132 0.000) 2.188 2.076 ( -2.346 -2.753 -0.000) 3.617 2.177 ( 4.531 -1.172 -0.000) 4.680 2.867 ( -2.829 -1.255 0.000) 3.095 2.910 ( 6.196 4.400 -0.000) 7.600 3.533 ( -5.641 -1.590 0.000) 5.861 3.634 ( -5.281 4.339 0.000) 6.835 3.637 ( 1.237 4.071 0.000) 4.255 3.740 ( 5.202 -6.537 -0.000) 8.355 4.144 ( -7.585 -0.806 0.000) 7.628 4.178 ( 3.933 5.836 0.000) 7.038 4.208 ( -0.783 -1.423 -0.000) 1.624 4.386 ( 10.771 -4.888 -0.000) 11.828 4.701 ( -0.154 -2.792 -0.000) 2.797 4.806 ( -4.124 -4.484 -0.000) 6.092 7.548 ( -0.411 0.983 0.000) 1.065 7.569 ( -1.261 -0.154 0.000) 1.270 8.138 ( 3.133 7.988 0.000) 8.580 8.534 ( -7.796 2.880 0.000) 8.311 8.770 ( 5.441 3.188 -0.000) 6.306 8.997 ( -2.254 0.082 0.000) 2.256 9.275 ( 1.137 2.109 0.000) 2.396 9.509 ( 1.771 0.686 -0.000) 1.899 9.776 ( 0.251 -0.288 -0.000) 0.382 9.813 ( -0.636 -2.214 -0.000) 2.303 23.599 ( 1.018 0.366 -0.000) 1.082 23.628 ( -0.751 -0.416 0.000) 0.858 24.297 ( 2.058 0.812 -0.000) 2.213 24.349 ( 0.450 -3.121 -0.000) 3.154 24.569 ( -0.041 2.101 0.000) 2.102 24.660 ( 2.852 2.047 -0.000) 3.511 24.864 ( -6.524 5.510 0.000) 8.539 25.336 ( 1.133 -3.574 -0.000) 3.749 ======================= Grid point 247 (99/105) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 6.018 -2.580 -0.000) 6.548 1.472 ( -3.579 -5.655 -0.000) 6.692 1.567 ( -0.661 -3.309 -0.000) 3.374 1.942 ( 2.697 1.797 -0.000) 3.240 2.056 ( 0.549 0.969 0.000) 1.113 2.104 ( -3.774 -6.722 -0.000) 7.709 2.828 ( -0.203 1.526 0.000) 1.539 3.094 ( 3.158 2.524 -0.000) 4.043 3.408 ( -4.812 1.207 0.000) 4.961 3.641 ( -2.928 3.562 0.000) 4.611 3.784 ( 3.381 7.038 0.000) 7.808 3.797 ( 7.514 -0.398 -0.000) 7.525 3.911 ( -9.578 -4.132 0.000) 10.431 4.126 ( -3.200 -4.315 -0.000) 5.372 4.301 ( 2.267 -1.111 -0.000) 2.525 4.438 ( 5.185 -6.412 -0.000) 8.246 4.661 ( -2.728 -2.026 0.000) 3.398 4.686 ( 3.704 -0.466 -0.000) 3.733 7.564 ( -0.285 1.040 0.000) 1.078 7.571 ( -0.183 1.421 0.000) 1.433 8.375 ( 2.359 10.423 0.000) 10.686 8.393 ( -10.571 2.360 0.000) 10.831 8.904 ( -5.505 -1.467 0.000) 5.697 8.922 ( 2.662 3.803 0.000) 4.642 9.395 ( 4.182 3.352 -0.000) 5.359 9.511 ( -0.683 -2.724 -0.000) 2.808 9.752 ( -0.051 -2.855 -0.000) 2.855 9.775 ( 1.361 -1.167 -0.000) 1.793 23.606 ( -0.870 -0.138 0.000) 0.881 23.624 ( 0.834 0.129 -0.000) 0.844 24.306 ( 0.617 -2.379 -0.000) 2.457 24.314 ( 1.702 -2.177 -0.000) 2.763 24.612 ( -0.794 2.797 0.000) 2.907 24.729 ( -3.875 1.266 0.000) 4.077 24.919 ( 2.907 8.028 0.000) 8.538 25.256 ( -2.387 -3.755 -0.000) 4.449 ======================= Grid point 249 (100/105) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 2.107 -4.529 -0.000) 4.995 1.519 ( 10.312 0.666 -0.000) 10.334 1.686 ( 5.513 8.278 0.000) 9.946 1.833 ( -2.776 -10.180 -0.000) 10.551 2.044 ( 1.322 1.949 0.000) 2.355 2.099 ( 1.330 1.441 0.000) 1.961 2.880 ( -2.365 4.588 0.000) 5.162 3.058 ( -3.858 -6.245 -0.000) 7.340 3.459 ( 3.172 6.550 0.000) 7.278 3.575 ( -4.288 -0.421 0.000) 4.308 3.723 ( -2.247 -2.533 -0.000) 3.386 3.879 ( -2.713 -7.301 -0.000) 7.789 4.010 ( 5.335 6.409 0.000) 8.339 4.076 ( 3.821 8.864 0.000) 9.653 4.267 ( 0.544 -4.301 -0.000) 4.336 4.346 ( -2.558 -4.614 -0.000) 5.275 4.647 ( 2.837 -0.685 -0.000) 2.919 4.773 ( 4.891 -1.118 -0.000) 5.017 7.572 ( -1.035 0.547 0.000) 1.171 7.582 ( 0.138 -0.298 -0.000) 0.328 8.248 ( -10.078 3.429 0.000) 10.645 8.608 ( 1.736 8.641 0.000) 8.813 8.746 ( -6.260 -2.438 0.000) 6.718 9.004 ( 0.497 1.427 0.000) 1.511 9.387 ( -3.713 -4.530 -0.000) 5.857 9.493 ( 0.490 1.347 0.000) 1.433 9.740 ( 2.394 -0.402 -0.000) 2.427 9.786 ( 2.133 -1.112 -0.000) 2.405 23.594 ( -0.659 0.486 0.000) 0.819 23.633 ( 0.417 -0.423 -0.000) 0.594 24.286 ( 0.128 -0.366 -0.000) 0.388 24.309 ( 2.230 -1.616 -0.000) 2.754 24.639 ( -4.979 0.113 0.000) 4.981 24.642 ( -1.521 2.708 0.000) 3.106 25.092 ( -5.316 -5.495 -0.000) 7.646 25.168 ( 5.763 6.482 0.000) 8.673 ======================= Grid point 278 (101/105) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 0.000 -14.402) 14.402 1.081 ( 0.000 0.000 -14.402) 14.402 1.681 ( 0.000 0.000 -20.080) 20.080 1.916 ( -0.000 -0.000 11.826) 11.826 1.916 ( -0.000 -0.000 11.826) 11.826 2.073 ( 0.000 0.000 -0.522) 0.522 3.009 ( -0.000 -0.000 1.499) 1.499 3.009 ( -0.000 -0.000 1.499) 1.499 3.655 ( 0.000 0.000 -9.929) 9.929 3.655 ( 0.000 0.000 -9.929) 9.929 3.712 ( -0.000 -0.000 1.940) 1.940 3.826 ( -0.000 -0.000 7.066) 7.066 4.090 ( -0.000 -0.000 2.557) 2.557 4.105 ( -0.000 -0.000 1.249) 1.249 4.105 ( -0.000 -0.000 1.249) 1.249 4.111 ( -0.000 -0.000 3.360) 3.360 4.726 ( -0.000 -0.000 6.116) 6.116 4.726 ( -0.000 -0.000 6.116) 6.116 7.502 ( 0.000 0.000 -4.306) 4.306 7.798 ( -0.000 -0.000 9.378) 9.378 8.629 ( -0.000 -0.000 0.467) 0.467 8.629 ( -0.000 -0.000 0.467) 0.467 8.637 ( 0.000 0.000 -14.074) 14.074 8.954 ( 0.000 0.000 -0.505) 0.505 9.495 ( 0.000 0.000 -1.343) 1.343 9.495 ( 0.000 0.000 -1.343) 1.343 9.619 ( -0.000 -0.000 0.620) 0.620 9.766 ( -0.000 -0.000 5.782) 5.782 23.599 ( 0.000 0.000 -0.835) 0.835 23.637 ( -0.000 -0.000 1.015) 1.015 24.263 ( -0.000 -0.000 1.618) 1.618 24.263 ( -0.000 -0.000 1.618) 1.618 24.757 ( 0.000 0.000 -2.115) 2.115 24.757 ( 0.000 0.000 -2.115) 2.115 24.995 ( 0.000 0.000 -5.199) 5.199 25.201 ( -0.000 -0.000 4.597) 4.597 ======================= Grid point 291 (102/105) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.786 -3.258 -0.000) 3.351 1.521 ( -0.846 -11.072 -0.000) 11.104 1.652 ( -7.968 1.228 0.000) 8.062 1.847 ( 7.219 -3.518 -0.000) 8.030 2.053 ( -0.154 -0.866 -0.000) 0.880 2.125 ( 0.999 -4.138 -0.000) 4.257 2.908 ( -7.581 4.127 0.000) 8.632 2.996 ( 6.431 3.490 -0.000) 7.317 3.519 ( -5.648 1.243 0.000) 5.783 3.615 ( 9.200 -3.643 -0.000) 9.895 3.721 ( 2.624 4.454 0.000) 5.169 3.739 ( -6.280 4.997 0.000) 8.026 4.097 ( -7.888 -3.994 0.000) 8.841 4.125 ( 4.120 -4.511 -0.000) 6.110 4.283 ( -1.556 1.043 0.000) 1.873 4.297 ( 8.157 -4.831 -0.000) 9.480 4.644 ( 0.674 -1.956 -0.000) 2.069 4.729 ( -3.334 -3.408 -0.000) 4.767 7.573 ( -0.553 0.955 0.000) 1.104 7.577 ( -0.154 1.848 0.000) 1.854 8.317 ( 3.537 10.053 0.000) 10.657 8.581 ( -8.272 2.056 0.000) 8.524 8.825 ( 7.196 2.414 -0.000) 7.590 8.988 ( -2.937 -1.348 0.000) 3.232 9.343 ( 0.415 4.806 0.000) 4.824 9.513 ( 0.521 -0.166 -0.000) 0.547 9.749 ( 1.179 -2.514 -0.000) 2.777 9.764 ( -1.072 -2.935 -0.000) 3.125 23.607 ( 0.843 0.417 -0.000) 0.941 23.622 ( -0.721 -0.255 0.000) 0.764 24.290 ( 0.752 -1.276 -0.000) 1.481 24.295 ( 0.120 -2.393 -0.000) 2.396 24.630 ( -0.903 4.194 0.000) 4.290 24.710 ( 3.947 2.896 -0.000) 4.895 24.971 ( -6.380 5.503 0.000) 8.426 25.256 ( 2.411 -4.734 -0.000) 5.313 ======================= Grid point 293 (103/105) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -0.174 -6.467 -0.000) 6.470 1.343 ( 7.261 -0.599 -0.000) 7.286 1.634 ( -0.623 7.177 0.000) 7.204 1.864 ( 0.568 -8.170 -0.000) 8.190 2.024 ( 0.519 -1.545 -0.000) 1.630 2.058 ( 2.469 -0.721 -0.000) 2.572 2.910 ( -1.555 5.678 0.000) 5.887 3.079 ( 1.611 -4.204 -0.000) 4.502 3.475 ( -4.612 6.028 0.000) 7.590 3.663 ( -3.636 0.525 0.000) 3.674 3.806 ( -3.926 -4.853 -0.000) 6.242 3.883 ( 3.110 1.042 -0.000) 3.280 3.895 ( 2.899 7.216 0.000) 7.777 4.058 ( -1.955 -0.572 0.000) 2.037 4.223 ( 3.453 -6.153 -0.000) 7.056 4.317 ( 5.440 -6.015 -0.000) 8.110 4.640 ( -1.860 -0.430 0.000) 1.909 4.689 ( 3.495 0.269 -0.000) 3.506 7.593 ( -0.943 1.609 0.000) 1.865 7.595 ( -1.199 0.949 0.000) 1.529 8.446 ( -10.225 3.091 0.000) 10.682 8.565 ( 2.659 8.531 0.000) 8.936 8.857 ( -5.117 -3.122 0.000) 5.994 8.962 ( 4.129 0.267 -0.000) 4.137 9.460 ( -3.624 -2.097 0.000) 4.187 9.472 ( 1.674 3.942 0.000) 4.283 9.700 ( 1.202 -2.166 -0.000) 2.477 9.740 ( 2.732 -2.242 -0.000) 3.534 23.607 ( -0.675 0.241 0.000) 0.717 23.624 ( 0.498 -0.137 -0.000) 0.517 24.272 ( 1.008 -1.174 -0.000) 1.548 24.275 ( 1.293 -1.572 -0.000) 2.035 24.681 ( -2.348 4.331 0.000) 4.927 24.739 ( -4.509 -0.190 0.000) 4.513 25.066 ( 3.990 6.743 0.000) 7.835 25.166 ( -2.019 -5.518 -0.000) 5.876 ======================= Grid point 336 (104/105) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 0.491 -0.847 -0.000) 0.979 1.334 ( -0.500 -7.516 -0.000) 7.533 1.710 ( -6.749 4.204 0.000) 7.951 1.784 ( 7.158 -2.245 -0.000) 7.502 2.020 ( 1.061 -2.486 -0.000) 2.704 2.035 ( -1.319 -4.520 -0.000) 4.708 2.974 ( -5.271 2.123 0.000) 5.683 3.014 ( 4.755 -1.291 -0.000) 4.927 3.599 ( -6.976 6.787 0.000) 9.733 3.623 ( 7.944 4.384 -0.000) 9.074 3.801 ( 4.072 2.895 -0.000) 4.996 3.821 ( -4.212 1.821 0.000) 4.589 4.022 ( -8.231 -2.045 0.000) 8.481 4.035 ( 5.914 -3.557 -0.000) 6.901 4.190 ( 5.915 -6.242 -0.000) 8.599 4.216 ( -3.886 -6.972 -0.000) 7.982 4.645 ( 1.149 1.274 0.000) 1.715 4.679 ( -1.513 -1.801 -0.000) 2.352 7.604 ( -0.094 1.849 0.000) 1.852 7.610 ( -0.019 1.412 0.000) 1.412 8.508 ( 3.231 9.348 0.000) 9.890 8.613 ( -5.362 1.153 0.000) 5.485 8.859 ( 4.966 1.147 -0.000) 5.096 8.935 ( -2.884 -4.144 -0.000) 5.049 9.445 ( 0.580 5.217 0.000) 5.249 9.509 ( -0.727 -0.128 0.000) 0.738 9.691 ( 1.612 -2.943 -0.000) 3.355 9.702 ( -1.312 -3.312 -0.000) 3.562 23.614 ( 0.472 0.293 -0.000) 0.556 23.618 ( -0.453 -0.105 0.000) 0.465 24.260 ( 0.008 -1.300 -0.000) 1.300 24.261 ( 0.103 -1.363 -0.000) 1.367 24.721 ( -1.629 4.804 0.000) 5.073 24.759 ( 2.732 1.965 -0.000) 3.365 25.064 ( -3.953 3.734 0.000) 5.438 25.160 ( 2.729 -4.903 -0.000) 5.611 ======================= Grid point 382 (105/105) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 0.000 0.000 -0.000) 0.000 1.258 ( 0.000 0.000 -0.000) 0.000 1.766 ( 0.000 0.000 -0.000) 0.000 1.766 ( 0.000 0.000 -0.000) 0.000 1.985 ( 0.000 0.000 -9.841) 9.841 1.985 ( -0.000 -0.000 9.841) 9.841 2.992 ( 0.000 0.000 -0.000) 0.000 2.992 ( 0.000 0.000 -0.000) 0.000 3.720 ( 0.000 0.000 -3.019) 3.019 3.720 ( -0.000 -0.000 3.019) 3.019 3.781 ( 0.000 0.000 -0.000) 0.000 3.781 ( 0.000 0.000 -0.000) 0.000 4.069 ( 0.000 0.000 -0.625) 0.625 4.069 ( -0.000 -0.000 0.625) 0.625 4.071 ( 0.000 0.000 -0.000) 0.000 4.071 ( 0.000 0.000 -0.000) 0.000 4.661 ( 0.000 0.000 -0.000) 0.000 4.661 ( 0.000 0.000 -0.000) 0.000 7.625 ( 0.000 0.000 -7.657) 7.657 7.625 ( -0.000 -0.000 7.657) 7.657 8.624 ( 0.000 0.000 -0.000) 0.000 8.624 ( 0.000 0.000 -0.000) 0.000 8.870 ( 0.000 0.000 -8.584) 8.584 8.870 ( -0.000 -0.000 8.584) 8.584 9.509 ( 0.000 0.000 -0.000) 0.000 9.509 ( 0.000 0.000 -0.000) 0.000 9.659 ( 0.000 0.000 -4.312) 4.312 9.659 ( -0.000 -0.000 4.312) 4.312 23.617 ( 0.000 0.000 -0.947) 0.947 23.617 ( -0.000 -0.000 0.947) 0.947 24.247 ( 0.000 0.000 -0.000) 0.000 24.247 ( 0.000 0.000 -0.000) 0.000 24.779 ( 0.000 0.000 -0.000) 0.000 24.779 ( 0.000 0.000 -0.000) 0.000 25.102 ( 0.000 0.000 -5.272) 5.272 25.102 ( -0.000 -0.000 5.272) 5.272 =================== 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 3/23328 10.0 154.880 154.880 143.525 0.000 -0.000 -0.000 3/23328 20.0 44.912 44.912 35.038 0.000 -0.000 -0.000 3/23328 30.0 19.120 19.120 14.865 0.000 -0.000 -0.000 3/23328 40.0 10.672 10.672 8.361 0.000 -0.000 -0.000 3/23328 50.0 7.143 7.143 5.619 0.000 -0.000 -0.000 3/23328 60.0 5.335 5.335 4.204 0.000 -0.000 -0.000 3/23328 70.0 4.263 4.263 3.362 0.000 -0.000 -0.000 3/23328 80.0 3.560 3.560 2.808 0.000 -0.000 -0.000 3/23328 90.0 3.063 3.063 2.416 0.000 -0.000 -0.000 3/23328 100.0 2.694 2.694 2.124 0.000 -0.000 -0.000 3/23328 110.0 2.409 2.409 1.898 0.000 -0.000 -0.000 3/23328 120.0 2.181 2.181 1.718 0.000 -0.000 -0.000 3/23328 130.0 1.995 1.995 1.571 0.000 -0.000 -0.000 3/23328 140.0 1.841 1.841 1.449 0.000 -0.000 -0.000 3/23328 150.0 1.710 1.710 1.346 0.000 -0.000 -0.000 3/23328 160.0 1.599 1.599 1.258 0.000 -0.000 -0.000 3/23328 170.0 1.502 1.502 1.182 0.000 -0.000 -0.000 3/23328 180.0 1.418 1.418 1.116 0.000 -0.000 -0.000 3/23328 190.0 1.344 1.344 1.058 0.000 -0.000 -0.000 3/23328 200.0 1.279 1.279 1.007 0.000 -0.000 -0.000 3/23328 210.0 1.220 1.220 0.962 0.000 -0.000 -0.000 3/23328 220.0 1.168 1.168 0.921 0.000 -0.000 -0.000 3/23328 230.0 1.121 1.121 0.885 0.000 -0.000 -0.000 3/23328 240.0 1.079 1.079 0.852 0.000 -0.000 -0.000 3/23328 250.0 1.040 1.040 0.822 0.000 -0.000 -0.000 3/23328 260.0 1.004 1.004 0.795 0.000 -0.000 -0.000 3/23328 270.0 0.972 0.972 0.770 0.000 -0.000 -0.000 3/23328 280.0 0.942 0.942 0.748 0.000 -0.000 -0.000 3/23328 290.0 0.914 0.914 0.727 0.000 -0.000 -0.000 3/23328 300.0 0.888 0.888 0.707 0.000 -0.000 -0.000 3/23328 310.0 0.864 0.864 0.689 0.000 -0.000 -0.000 3/23328 320.0 0.841 0.841 0.672 0.000 -0.000 -0.000 3/23328 330.0 0.820 0.820 0.656 0.000 -0.000 -0.000 3/23328 340.0 0.800 0.800 0.641 0.000 -0.000 -0.000 3/23328 350.0 0.782 0.782 0.627 0.000 -0.000 -0.000 3/23328 360.0 0.764 0.764 0.614 0.000 -0.000 -0.000 3/23328 370.0 0.747 0.747 0.601 0.000 -0.000 -0.000 3/23328 380.0 0.731 0.731 0.589 0.000 -0.000 -0.000 3/23328 390.0 0.716 0.716 0.578 0.000 -0.000 -0.000 3/23328 400.0 0.702 0.702 0.567 0.000 -0.000 -0.000 3/23328 410.0 0.688 0.688 0.557 0.000 -0.000 -0.000 3/23328 420.0 0.675 0.675 0.547 0.000 -0.000 -0.000 3/23328 430.0 0.662 0.662 0.537 0.000 -0.000 -0.000 3/23328 440.0 0.650 0.650 0.528 0.000 -0.000 -0.000 3/23328 450.0 0.638 0.638 0.520 0.000 -0.000 -0.000 3/23328 460.0 0.627 0.627 0.511 0.000 -0.000 -0.000 3/23328 470.0 0.616 0.616 0.503 0.000 -0.000 -0.000 3/23328 480.0 0.606 0.606 0.496 0.000 -0.000 -0.000 3/23328 490.0 0.596 0.596 0.488 0.000 -0.000 -0.000 3/23328 500.0 0.587 0.587 0.481 0.000 -0.000 -0.000 3/23328 510.0 0.577 0.577 0.474 0.000 -0.000 -0.000 3/23328 520.0 0.568 0.568 0.467 0.000 -0.000 -0.000 3/23328 530.0 0.560 0.560 0.461 0.000 -0.000 -0.000 3/23328 540.0 0.551 0.551 0.454 0.000 -0.000 -0.000 3/23328 550.0 0.543 0.543 0.448 0.000 -0.000 -0.000 3/23328 560.0 0.535 0.535 0.442 0.000 -0.000 -0.000 3/23328 570.0 0.528 0.528 0.436 0.000 -0.000 -0.000 3/23328 580.0 0.520 0.520 0.431 0.000 -0.000 -0.000 3/23328 590.0 0.513 0.513 0.425 0.000 -0.000 -0.000 3/23328 600.0 0.506 0.506 0.420 0.000 -0.000 -0.000 3/23328 610.0 0.499 0.499 0.415 0.000 -0.000 -0.000 3/23328 620.0 0.493 0.493 0.410 0.000 -0.000 -0.000 3/23328 630.0 0.486 0.486 0.405 0.000 -0.000 -0.000 3/23328 640.0 0.480 0.480 0.400 0.000 -0.000 -0.000 3/23328 650.0 0.474 0.474 0.395 0.000 -0.000 -0.000 3/23328 660.0 0.468 0.468 0.391 0.000 -0.000 -0.000 3/23328 670.0 0.462 0.462 0.387 0.000 -0.000 -0.000 3/23328 680.0 0.457 0.457 0.382 0.000 -0.000 -0.000 3/23328 690.0 0.451 0.451 0.378 0.000 -0.000 -0.000 3/23328 700.0 0.446 0.446 0.374 0.000 -0.000 -0.000 3/23328 710.0 0.441 0.441 0.370 0.000 -0.000 -0.000 3/23328 720.0 0.436 0.436 0.366 0.000 -0.000 -0.000 3/23328 730.0 0.431 0.431 0.362 0.000 -0.000 -0.000 3/23328 740.0 0.426 0.426 0.358 0.000 -0.000 -0.000 3/23328 750.0 0.421 0.421 0.355 0.000 -0.000 -0.000 3/23328 760.0 0.416 0.416 0.351 0.000 -0.000 -0.000 3/23328 770.0 0.412 0.412 0.348 0.000 -0.000 -0.000 3/23328 780.0 0.408 0.408 0.344 0.000 -0.000 -0.000 3/23328 790.0 0.403 0.403 0.341 0.000 -0.000 -0.000 3/23328 800.0 0.399 0.399 0.337 0.000 -0.000 -0.000 3/23328 810.0 0.395 0.395 0.334 0.000 -0.000 -0.000 3/23328 820.0 0.391 0.391 0.331 0.000 -0.000 -0.000 3/23328 830.0 0.387 0.387 0.328 0.000 -0.000 -0.000 3/23328 840.0 0.383 0.383 0.325 0.000 -0.000 -0.000 3/23328 850.0 0.379 0.379 0.322 0.000 -0.000 -0.000 3/23328 860.0 0.375 0.375 0.319 0.000 -0.000 -0.000 3/23328 870.0 0.372 0.372 0.316 0.000 -0.000 -0.000 3/23328 880.0 0.368 0.368 0.313 0.000 -0.000 -0.000 3/23328 890.0 0.365 0.365 0.310 0.000 -0.000 -0.000 3/23328 900.0 0.361 0.361 0.308 0.000 -0.000 -0.000 3/23328 910.0 0.358 0.358 0.305 0.000 -0.000 -0.000 3/23328 920.0 0.354 0.354 0.302 0.000 -0.000 -0.000 3/23328 930.0 0.351 0.351 0.300 0.000 -0.000 -0.000 3/23328 940.0 0.348 0.348 0.297 0.000 -0.000 -0.000 3/23328 950.0 0.345 0.345 0.295 0.000 -0.000 -0.000 3/23328 960.0 0.342 0.342 0.292 0.000 -0.000 -0.000 3/23328 970.0 0.339 0.339 0.290 0.000 -0.000 -0.000 3/23328 980.0 0.336 0.336 0.288 0.000 -0.000 -0.000 3/23328 990.0 0.333 0.333 0.285 0.000 -0.000 -0.000 3/23328 1000.0 0.330 0.330 0.283 0.000 -0.000 -0.000 3/23328 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:30:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|