----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:24:03]------------------------- 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/amd (141) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.703487965000000 2.703487965000000 5.326174680000000 b 2.703487965000000 -2.703487965000000 5.326174680000000 c 2.703487965000000 2.703487965000000 -5.326174680000000 Atomic positions (fractional): *1 F 0.64412859747006 0.62500000000000 0.51912859747006 18.998 2 F 0.87500000000000 0.35587140252994 0.98087140252994 18.998 3 F 0.10587140252994 0.62500000000000 0.98087140252994 18.998 4 F 0.10587140252994 0.12500000000000 0.48087140252994 18.998 5 F 0.37500000000000 0.35587140252994 0.48087140252994 18.998 6 F 0.64412859747006 0.12500000000000 0.01912859747006 18.998 7 F 0.37500000000000 0.89412859747006 0.01912859747006 18.998 8 F 0.87500000000000 0.89412859747006 0.51912859747006 18.998 *9 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 10 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *11 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 12 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.406975930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.406975930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.652349360000001 Atomic positions (fractional): *1 F 0.25000000000000 0.26912859747006 0.37500000000000 18.998 > 1 2 F 0.23087140252994 0.75000000000000 0.12500000000000 18.998 > 2 3 F 0.25000000000000 0.73087140252994 0.37500000000000 18.998 > 3 4 F 0.75000000000000 0.73087140252994 0.37500000000000 18.998 > 4 5 F 0.23087140252994 0.25000000000000 0.12500000000000 18.998 > 5 6 F 0.75000000000000 0.26912859747006 0.37500000000000 18.998 > 6 7 F 0.76912859747006 0.25000000000000 0.12500000000000 18.998 > 7 8 F 0.76912859747006 0.75000000000000 0.12500000000000 18.998 > 8 9 F 0.75000000000000 0.76912859747006 0.87500000000000 18.998 > 1 10 F 0.73087140252994 0.25000000000000 0.62500000000000 18.998 > 2 11 F 0.75000000000000 0.23087140252994 0.87500000000000 18.998 > 3 12 F 0.25000000000000 0.23087140252994 0.87500000000000 18.998 > 4 13 F 0.73087140252994 0.75000000000000 0.62500000000000 18.998 > 5 14 F 0.25000000000000 0.76912859747006 0.87500000000000 18.998 > 6 15 F 0.26912859747006 0.75000000000000 0.62500000000000 18.998 > 7 16 F 0.26912859747006 0.25000000000000 0.62500000000000 18.998 > 8 *17 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 9 18 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 10 19 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 9 20 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 10 *21 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 11 22 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 12 23 Y 0.50000000000000 0.00000000000000 0.75000000000000 88.906 > 11 24 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.813951860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.813951860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.652349360000001 Atomic positions (fractional): *1 F 0.12500000000000 0.13456429873503 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.13456429873503 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.63456429873503 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.63456429873503 0.37500000000000 18.998 > 1 5 F 0.11543570126497 0.37500000000000 0.12500000000000 18.998 > 2 6 F 0.61543570126497 0.37500000000000 0.12500000000000 18.998 > 2 7 F 0.11543570126497 0.87500000000000 0.12500000000000 18.998 > 2 8 F 0.61543570126497 0.87500000000000 0.12500000000000 18.998 > 2 9 F 0.12500000000000 0.36543570126497 0.37500000000000 18.998 > 3 10 F 0.62500000000000 0.36543570126497 0.37500000000000 18.998 > 3 11 F 0.12500000000000 0.86543570126497 0.37500000000000 18.998 > 3 12 F 0.62500000000000 0.86543570126497 0.37500000000000 18.998 > 3 13 F 0.37500000000000 0.36543570126497 0.37500000000000 18.998 > 4 14 F 0.87500000000000 0.36543570126497 0.37500000000000 18.998 > 4 15 F 0.37500000000000 0.86543570126497 0.37500000000000 18.998 > 4 16 F 0.87500000000000 0.86543570126497 0.37500000000000 18.998 > 4 17 F 0.11543570126497 0.12500000000000 0.12500000000000 18.998 > 5 18 F 0.61543570126497 0.12500000000000 0.12500000000000 18.998 > 5 19 F 0.11543570126497 0.62500000000000 0.12500000000000 18.998 > 5 20 F 0.61543570126497 0.62500000000000 0.12500000000000 18.998 > 5 21 F 0.37500000000000 0.13456429873503 0.37500000000000 18.998 > 6 22 F 0.87500000000000 0.13456429873503 0.37500000000000 18.998 > 6 23 F 0.37500000000000 0.63456429873503 0.37500000000000 18.998 > 6 24 F 0.87500000000000 0.63456429873503 0.37500000000000 18.998 > 6 25 F 0.38456429873503 0.12500000000000 0.12500000000000 18.998 > 7 26 F 0.88456429873503 0.12500000000000 0.12500000000000 18.998 > 7 27 F 0.38456429873503 0.62500000000000 0.12500000000000 18.998 > 7 28 F 0.88456429873503 0.62500000000000 0.12500000000000 18.998 > 7 29 F 0.38456429873503 0.37500000000000 0.12500000000000 18.998 > 8 30 F 0.88456429873503 0.37500000000000 0.12500000000000 18.998 > 8 31 F 0.38456429873503 0.87500000000000 0.12500000000000 18.998 > 8 32 F 0.88456429873503 0.87500000000000 0.12500000000000 18.998 > 8 33 F 0.37500000000000 0.38456429873503 0.87500000000000 18.998 > 1 34 F 0.87500000000000 0.38456429873503 0.87500000000000 18.998 > 1 35 F 0.37500000000000 0.88456429873503 0.87500000000000 18.998 > 1 36 F 0.87500000000000 0.88456429873503 0.87500000000000 18.998 > 1 37 F 0.36543570126497 0.12500000000000 0.62500000000000 18.998 > 2 38 F 0.86543570126497 0.12500000000000 0.62500000000000 18.998 > 2 39 F 0.36543570126497 0.62500000000000 0.62500000000000 18.998 > 2 40 F 0.86543570126497 0.62500000000000 0.62500000000000 18.998 > 2 41 F 0.37500000000000 0.11543570126497 0.87500000000000 18.998 > 3 42 F 0.87500000000000 0.11543570126497 0.87500000000000 18.998 > 3 43 F 0.37500000000000 0.61543570126497 0.87500000000000 18.998 > 3 44 F 0.87500000000000 0.61543570126497 0.87500000000000 18.998 > 3 45 F 0.12500000000000 0.11543570126497 0.87500000000000 18.998 > 4 46 F 0.62500000000000 0.11543570126497 0.87500000000000 18.998 > 4 47 F 0.12500000000000 0.61543570126497 0.87500000000000 18.998 > 4 48 F 0.62500000000000 0.61543570126497 0.87500000000000 18.998 > 4 49 F 0.36543570126497 0.37500000000000 0.62500000000000 18.998 > 5 50 F 0.86543570126497 0.37500000000000 0.62500000000000 18.998 > 5 51 F 0.36543570126497 0.87500000000000 0.62500000000000 18.998 > 5 52 F 0.86543570126497 0.87500000000000 0.62500000000000 18.998 > 5 53 F 0.12500000000000 0.38456429873503 0.87500000000000 18.998 > 6 54 F 0.62500000000000 0.38456429873503 0.87500000000000 18.998 > 6 55 F 0.12500000000000 0.88456429873503 0.87500000000000 18.998 > 6 56 F 0.62500000000000 0.88456429873503 0.87500000000000 18.998 > 6 57 F 0.13456429873503 0.37500000000000 0.62500000000000 18.998 > 7 58 F 0.63456429873503 0.37500000000000 0.62500000000000 18.998 > 7 59 F 0.13456429873503 0.87500000000000 0.62500000000000 18.998 > 7 60 F 0.63456429873503 0.87500000000000 0.62500000000000 18.998 > 7 61 F 0.13456429873503 0.12500000000000 0.62500000000000 18.998 > 8 62 F 0.63456429873503 0.12500000000000 0.62500000000000 18.998 > 8 63 F 0.13456429873503 0.62500000000000 0.62500000000000 18.998 > 8 64 F 0.63456429873503 0.62500000000000 0.62500000000000 18.998 > 8 *65 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 9 66 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 9 67 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 9 68 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 9 69 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 10 70 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 10 71 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 10 72 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 10 73 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 9 74 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 9 75 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 9 76 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 9 77 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 10 78 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 10 79 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 10 80 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 10 *81 Y 0.00000000000000 0.25000000000000 0.25000000000000 88.906 > 11 82 Y 0.50000000000000 0.25000000000000 0.25000000000000 88.906 > 11 83 Y 0.00000000000000 0.75000000000000 0.25000000000000 88.906 > 11 84 Y 0.50000000000000 0.75000000000000 0.25000000000000 88.906 > 11 85 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 12 86 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 12 87 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 12 88 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 12 89 Y 0.25000000000000 0.00000000000000 0.75000000000000 88.906 > 11 90 Y 0.75000000000000 0.00000000000000 0.75000000000000 88.906 > 11 91 Y 0.25000000000000 0.50000000000000 0.75000000000000 88.906 > 11 92 Y 0.75000000000000 0.50000000000000 0.75000000000000 88.906 > 11 93 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 12 94 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 12 95 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 12 96 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2571473 0.0000000 0.0000000 0.0000000 2.2571473 0.0000000 0.0000000 0.0000000 2.3394992 -------------------------- Born effective charges -------------------------- 1 F -1.2343655 0.0000000 -0.4598342 0.0000000 -1.0635717 0.0000000 -0.4300203 0.0000000 -1.2336528 2 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 0.4598342 0.0000000 0.4300203 -1.2336528 3 F -1.2343655 0.0000000 -0.4598342 0.0000000 -1.0635717 0.0000000 -0.4300203 0.0000000 -1.2336528 4 F -1.2343655 0.0000000 0.4598342 0.0000000 -1.0635717 0.0000000 0.4300203 0.0000000 -1.2336528 5 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 -0.4598342 0.0000000 -0.4300203 -1.2336528 6 F -1.2343655 0.0000000 0.4598342 0.0000000 -1.0635717 0.0000000 0.4300203 0.0000000 -1.2336528 7 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 -0.4598342 0.0000000 -0.4300203 -1.2336528 8 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 0.4598342 0.0000000 0.4300203 -1.2336528 9 Na 1.1349524 0.0000000 0.0000000 0.0000000 1.1349524 0.0000000 0.0000000 0.0000000 1.0272042 10 Na 1.1349524 0.0000000 0.0000000 0.0000000 1.1349524 0.0000000 0.0000000 0.0000000 1.0272042 11 Y 3.4609221 0.0000000 0.0000000 0.0000000 3.4609221 0.0000000 0.0000000 0.0000000 3.9074070 12 Y 3.4609221 0.0000000 0.0000000 0.0000000 3.4609221 0.0000000 0.0000000 0.0000000 3.9074070 ---------------------------------------------------------------------------- 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: 385 Number of blocks in projector: 389 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 65 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (385, 376), data: False |-- (63, 63), data: True |-- (65, 62), data: True |-- (117, 113), data: True |-- (140, 138), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.267 Solver_block: 160 / 160 - Time: 0.180 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.454 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 385 Number of blocks in projector: 389 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 65 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (385, 376), data: False |-- (63, 63), data: True |-- (65, 62), data: True |-- (117, 113), data: True |-- (140, 138), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:24:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:24:10]------------------------- 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/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.703487965000000 2.703487965000000 5.326174680000000 b 2.703487965000000 -2.703487965000000 5.326174680000000 c 2.703487965000000 2.703487965000000 -5.326174680000000 Atomic positions (fractional): 1 F 0.64412859747006 0.62500000000000 0.51912859747006 18.998 2 F 0.87500000000000 0.35587140252994 0.98087140252994 18.998 3 F 0.10587140252994 0.62500000000000 0.98087140252994 18.998 4 F 0.10587140252994 0.12500000000000 0.48087140252994 18.998 5 F 0.37500000000000 0.35587140252994 0.48087140252994 18.998 6 F 0.64412859747006 0.12500000000000 0.01912859747006 18.998 7 F 0.37500000000000 0.89412859747006 0.01912859747006 18.998 8 F 0.87500000000000 0.89412859747006 0.51912859747006 18.998 9 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 10 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 11 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 12 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.813951860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.813951860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.652349360000001 Atomic positions (fractional): 1 F 0.12500000000000 0.13456429873503 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.13456429873503 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.63456429873503 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.63456429873503 0.37500000000000 18.998 > 1 5 F 0.11543570126497 0.37500000000000 0.12500000000000 18.998 > 5 6 F 0.61543570126497 0.37500000000000 0.12500000000000 18.998 > 5 7 F 0.11543570126497 0.87500000000000 0.12500000000000 18.998 > 5 8 F 0.61543570126497 0.87500000000000 0.12500000000000 18.998 > 5 9 F 0.12500000000000 0.36543570126497 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.36543570126497 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.86543570126497 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.86543570126497 0.37500000000000 18.998 > 9 13 F 0.37500000000000 0.36543570126497 0.37500000000000 18.998 > 13 14 F 0.87500000000000 0.36543570126497 0.37500000000000 18.998 > 13 15 F 0.37500000000000 0.86543570126497 0.37500000000000 18.998 > 13 16 F 0.87500000000000 0.86543570126497 0.37500000000000 18.998 > 13 17 F 0.11543570126497 0.12500000000000 0.12500000000000 18.998 > 17 18 F 0.61543570126497 0.12500000000000 0.12500000000000 18.998 > 17 19 F 0.11543570126497 0.62500000000000 0.12500000000000 18.998 > 17 20 F 0.61543570126497 0.62500000000000 0.12500000000000 18.998 > 17 21 F 0.37500000000000 0.13456429873503 0.37500000000000 18.998 > 21 22 F 0.87500000000000 0.13456429873503 0.37500000000000 18.998 > 21 23 F 0.37500000000000 0.63456429873503 0.37500000000000 18.998 > 21 24 F 0.87500000000000 0.63456429873503 0.37500000000000 18.998 > 21 25 F 0.38456429873503 0.12500000000000 0.12500000000000 18.998 > 25 26 F 0.88456429873503 0.12500000000000 0.12500000000000 18.998 > 25 27 F 0.38456429873503 0.62500000000000 0.12500000000000 18.998 > 25 28 F 0.88456429873503 0.62500000000000 0.12500000000000 18.998 > 25 29 F 0.38456429873503 0.37500000000000 0.12500000000000 18.998 > 29 30 F 0.88456429873503 0.37500000000000 0.12500000000000 18.998 > 29 31 F 0.38456429873503 0.87500000000000 0.12500000000000 18.998 > 29 32 F 0.88456429873503 0.87500000000000 0.12500000000000 18.998 > 29 33 F 0.37500000000000 0.38456429873503 0.87500000000000 18.998 > 1 34 F 0.87500000000000 0.38456429873503 0.87500000000000 18.998 > 1 35 F 0.37500000000000 0.88456429873503 0.87500000000000 18.998 > 1 36 F 0.87500000000000 0.88456429873503 0.87500000000000 18.998 > 1 37 F 0.36543570126497 0.12500000000000 0.62500000000000 18.998 > 5 38 F 0.86543570126497 0.12500000000000 0.62500000000000 18.998 > 5 39 F 0.36543570126497 0.62500000000000 0.62500000000000 18.998 > 5 40 F 0.86543570126497 0.62500000000000 0.62500000000000 18.998 > 5 41 F 0.37500000000000 0.11543570126497 0.87500000000000 18.998 > 9 42 F 0.87500000000000 0.11543570126497 0.87500000000000 18.998 > 9 43 F 0.37500000000000 0.61543570126497 0.87500000000000 18.998 > 9 44 F 0.87500000000000 0.61543570126497 0.87500000000000 18.998 > 9 45 F 0.12500000000000 0.11543570126497 0.87500000000000 18.998 > 13 46 F 0.62500000000000 0.11543570126497 0.87500000000000 18.998 > 13 47 F 0.12500000000000 0.61543570126497 0.87500000000000 18.998 > 13 48 F 0.62500000000000 0.61543570126497 0.87500000000000 18.998 > 13 49 F 0.36543570126497 0.37500000000000 0.62500000000000 18.998 > 17 50 F 0.86543570126497 0.37500000000000 0.62500000000000 18.998 > 17 51 F 0.36543570126497 0.87500000000000 0.62500000000000 18.998 > 17 52 F 0.86543570126497 0.87500000000000 0.62500000000000 18.998 > 17 53 F 0.12500000000000 0.38456429873503 0.87500000000000 18.998 > 21 54 F 0.62500000000000 0.38456429873503 0.87500000000000 18.998 > 21 55 F 0.12500000000000 0.88456429873503 0.87500000000000 18.998 > 21 56 F 0.62500000000000 0.88456429873503 0.87500000000000 18.998 > 21 57 F 0.13456429873503 0.37500000000000 0.62500000000000 18.998 > 25 58 F 0.63456429873503 0.37500000000000 0.62500000000000 18.998 > 25 59 F 0.13456429873503 0.87500000000000 0.62500000000000 18.998 > 25 60 F 0.63456429873503 0.87500000000000 0.62500000000000 18.998 > 25 61 F 0.13456429873503 0.12500000000000 0.62500000000000 18.998 > 29 62 F 0.63456429873503 0.12500000000000 0.62500000000000 18.998 > 29 63 F 0.13456429873503 0.62500000000000 0.62500000000000 18.998 > 29 64 F 0.63456429873503 0.62500000000000 0.62500000000000 18.998 > 29 65 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 65 66 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 65 67 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 65 68 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 65 69 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 69 70 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 69 71 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 69 72 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 69 73 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 65 74 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 65 75 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 65 76 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 65 77 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 69 78 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 69 79 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 69 80 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 69 81 Y 0.00000000000000 0.25000000000000 0.25000000000000 88.906 > 81 82 Y 0.50000000000000 0.25000000000000 0.25000000000000 88.906 > 81 83 Y 0.00000000000000 0.75000000000000 0.25000000000000 88.906 > 81 84 Y 0.50000000000000 0.75000000000000 0.25000000000000 88.906 > 81 85 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 85 86 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 85 87 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 85 88 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 85 89 Y 0.25000000000000 0.00000000000000 0.75000000000000 88.906 > 81 90 Y 0.75000000000000 0.00000000000000 0.75000000000000 88.906 > 81 91 Y 0.25000000000000 0.50000000000000 0.75000000000000 88.906 > 81 92 Y 0.75000000000000 0.50000000000000 0.75000000000000 88.906 > 81 93 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 85 94 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 85 95 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 85 96 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2571473 0.0000000 0.0000000 0.0000000 2.2571473 0.0000000 0.0000000 0.0000000 2.3394992 -------------------------- Born effective charges -------------------------- 1 F -1.2343655 0.0000000 -0.4598342 0.0000000 -1.0635717 0.0000000 -0.4300203 0.0000000 -1.2336528 2 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 0.4598342 0.0000000 0.4300203 -1.2336528 3 F -1.2343655 0.0000000 -0.4598342 0.0000000 -1.0635717 0.0000000 -0.4300203 0.0000000 -1.2336528 4 F -1.2343655 0.0000000 0.4598342 0.0000000 -1.0635717 0.0000000 0.4300203 0.0000000 -1.2336528 5 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 -0.4598342 0.0000000 -0.4300203 -1.2336528 6 F -1.2343655 0.0000000 0.4598342 0.0000000 -1.0635717 0.0000000 0.4300203 0.0000000 -1.2336528 7 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 -0.4598342 0.0000000 -0.4300203 -1.2336528 8 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 0.4598342 0.0000000 0.4300203 -1.2336528 9 Na 1.1349524 0.0000000 0.0000000 0.0000000 1.1349524 0.0000000 0.0000000 0.0000000 1.0272042 10 Na 1.1349524 0.0000000 0.0000000 0.0000000 1.1349524 0.0000000 0.0000000 0.0000000 1.0272042 11 Y 3.4609221 0.0000000 0.0000000 0.0000000 3.4609221 0.0000000 0.0000000 0.0000000 3.9074070 12 Y 3.4609221 0.0000000 0.0000000 0.0000000 3.4609221 0.0000000 0.0000000 0.0000000 3.9074070 ---------------------------------------------------------------------------- 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: 0.00000001 (yyz) 0.00000001 (yyz) 0.00000001 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 09:24:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:24:17]------------------------- 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/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.703487965000000 2.703487965000000 5.326174680000000 b 2.703487965000000 -2.703487965000000 5.326174680000000 c 2.703487965000000 2.703487965000000 -5.326174680000000 Atomic positions (fractional): 1 F 0.64412859747006 0.62500000000000 0.51912859747006 18.998 2 F 0.87500000000000 0.35587140252994 0.98087140252994 18.998 3 F 0.10587140252994 0.62500000000000 0.98087140252994 18.998 4 F 0.10587140252994 0.12500000000000 0.48087140252994 18.998 5 F 0.37500000000000 0.35587140252994 0.48087140252994 18.998 6 F 0.64412859747006 0.12500000000000 0.01912859747006 18.998 7 F 0.37500000000000 0.89412859747006 0.01912859747006 18.998 8 F 0.87500000000000 0.89412859747006 0.51912859747006 18.998 9 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 10 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 11 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 12 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.813951860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.813951860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.652349360000001 Atomic positions (fractional): 1 F 0.12500000000000 0.13456429873503 0.37500000000000 18.998 > 1 2 F 0.62500000000000 0.13456429873503 0.37500000000000 18.998 > 1 3 F 0.12500000000000 0.63456429873503 0.37500000000000 18.998 > 1 4 F 0.62500000000000 0.63456429873503 0.37500000000000 18.998 > 1 5 F 0.11543570126497 0.37500000000000 0.12500000000000 18.998 > 5 6 F 0.61543570126497 0.37500000000000 0.12500000000000 18.998 > 5 7 F 0.11543570126497 0.87500000000000 0.12500000000000 18.998 > 5 8 F 0.61543570126497 0.87500000000000 0.12500000000000 18.998 > 5 9 F 0.12500000000000 0.36543570126497 0.37500000000000 18.998 > 9 10 F 0.62500000000000 0.36543570126497 0.37500000000000 18.998 > 9 11 F 0.12500000000000 0.86543570126497 0.37500000000000 18.998 > 9 12 F 0.62500000000000 0.86543570126497 0.37500000000000 18.998 > 9 13 F 0.37500000000000 0.36543570126497 0.37500000000000 18.998 > 13 14 F 0.87500000000000 0.36543570126497 0.37500000000000 18.998 > 13 15 F 0.37500000000000 0.86543570126497 0.37500000000000 18.998 > 13 16 F 0.87500000000000 0.86543570126497 0.37500000000000 18.998 > 13 17 F 0.11543570126497 0.12500000000000 0.12500000000000 18.998 > 17 18 F 0.61543570126497 0.12500000000000 0.12500000000000 18.998 > 17 19 F 0.11543570126497 0.62500000000000 0.12500000000000 18.998 > 17 20 F 0.61543570126497 0.62500000000000 0.12500000000000 18.998 > 17 21 F 0.37500000000000 0.13456429873503 0.37500000000000 18.998 > 21 22 F 0.87500000000000 0.13456429873503 0.37500000000000 18.998 > 21 23 F 0.37500000000000 0.63456429873503 0.37500000000000 18.998 > 21 24 F 0.87500000000000 0.63456429873503 0.37500000000000 18.998 > 21 25 F 0.38456429873503 0.12500000000000 0.12500000000000 18.998 > 25 26 F 0.88456429873503 0.12500000000000 0.12500000000000 18.998 > 25 27 F 0.38456429873503 0.62500000000000 0.12500000000000 18.998 > 25 28 F 0.88456429873503 0.62500000000000 0.12500000000000 18.998 > 25 29 F 0.38456429873503 0.37500000000000 0.12500000000000 18.998 > 29 30 F 0.88456429873503 0.37500000000000 0.12500000000000 18.998 > 29 31 F 0.38456429873503 0.87500000000000 0.12500000000000 18.998 > 29 32 F 0.88456429873503 0.87500000000000 0.12500000000000 18.998 > 29 33 F 0.37500000000000 0.38456429873503 0.87500000000000 18.998 > 1 34 F 0.87500000000000 0.38456429873503 0.87500000000000 18.998 > 1 35 F 0.37500000000000 0.88456429873503 0.87500000000000 18.998 > 1 36 F 0.87500000000000 0.88456429873503 0.87500000000000 18.998 > 1 37 F 0.36543570126497 0.12500000000000 0.62500000000000 18.998 > 5 38 F 0.86543570126497 0.12500000000000 0.62500000000000 18.998 > 5 39 F 0.36543570126497 0.62500000000000 0.62500000000000 18.998 > 5 40 F 0.86543570126497 0.62500000000000 0.62500000000000 18.998 > 5 41 F 0.37500000000000 0.11543570126497 0.87500000000000 18.998 > 9 42 F 0.87500000000000 0.11543570126497 0.87500000000000 18.998 > 9 43 F 0.37500000000000 0.61543570126497 0.87500000000000 18.998 > 9 44 F 0.87500000000000 0.61543570126497 0.87500000000000 18.998 > 9 45 F 0.12500000000000 0.11543570126497 0.87500000000000 18.998 > 13 46 F 0.62500000000000 0.11543570126497 0.87500000000000 18.998 > 13 47 F 0.12500000000000 0.61543570126497 0.87500000000000 18.998 > 13 48 F 0.62500000000000 0.61543570126497 0.87500000000000 18.998 > 13 49 F 0.36543570126497 0.37500000000000 0.62500000000000 18.998 > 17 50 F 0.86543570126497 0.37500000000000 0.62500000000000 18.998 > 17 51 F 0.36543570126497 0.87500000000000 0.62500000000000 18.998 > 17 52 F 0.86543570126497 0.87500000000000 0.62500000000000 18.998 > 17 53 F 0.12500000000000 0.38456429873503 0.87500000000000 18.998 > 21 54 F 0.62500000000000 0.38456429873503 0.87500000000000 18.998 > 21 55 F 0.12500000000000 0.88456429873503 0.87500000000000 18.998 > 21 56 F 0.62500000000000 0.88456429873503 0.87500000000000 18.998 > 21 57 F 0.13456429873503 0.37500000000000 0.62500000000000 18.998 > 25 58 F 0.63456429873503 0.37500000000000 0.62500000000000 18.998 > 25 59 F 0.13456429873503 0.87500000000000 0.62500000000000 18.998 > 25 60 F 0.63456429873503 0.87500000000000 0.62500000000000 18.998 > 25 61 F 0.13456429873503 0.12500000000000 0.62500000000000 18.998 > 29 62 F 0.63456429873503 0.12500000000000 0.62500000000000 18.998 > 29 63 F 0.13456429873503 0.62500000000000 0.62500000000000 18.998 > 29 64 F 0.63456429873503 0.62500000000000 0.62500000000000 18.998 > 29 65 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 65 66 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 65 67 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 65 68 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 65 69 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 69 70 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 69 71 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 69 72 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 69 73 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 65 74 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 65 75 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 65 76 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 65 77 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 69 78 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 69 79 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 69 80 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 69 81 Y 0.00000000000000 0.25000000000000 0.25000000000000 88.906 > 81 82 Y 0.50000000000000 0.25000000000000 0.25000000000000 88.906 > 81 83 Y 0.00000000000000 0.75000000000000 0.25000000000000 88.906 > 81 84 Y 0.50000000000000 0.75000000000000 0.25000000000000 88.906 > 81 85 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 85 86 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 85 87 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 85 88 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 85 89 Y 0.25000000000000 0.00000000000000 0.75000000000000 88.906 > 81 90 Y 0.75000000000000 0.00000000000000 0.75000000000000 88.906 > 81 91 Y 0.25000000000000 0.50000000000000 0.75000000000000 88.906 > 81 92 Y 0.75000000000000 0.50000000000000 0.75000000000000 88.906 > 81 93 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 85 94 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 85 95 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 85 96 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2571473 0.0000000 0.0000000 0.0000000 2.2571473 0.0000000 0.0000000 0.0000000 2.3394992 -------------------------- Born effective charges -------------------------- 1 F -1.2343655 0.0000000 -0.4598342 0.0000000 -1.0635717 0.0000000 -0.4300203 0.0000000 -1.2336528 2 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 0.4598342 0.0000000 0.4300203 -1.2336528 3 F -1.2343655 0.0000000 -0.4598342 0.0000000 -1.0635717 0.0000000 -0.4300203 0.0000000 -1.2336528 4 F -1.2343655 0.0000000 0.4598342 0.0000000 -1.0635717 0.0000000 0.4300203 0.0000000 -1.2336528 5 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 -0.4598342 0.0000000 -0.4300203 -1.2336528 6 F -1.2343655 0.0000000 0.4598342 0.0000000 -1.0635717 0.0000000 0.4300203 0.0000000 -1.2336528 7 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 -0.4598342 0.0000000 -0.4300203 -1.2336528 8 F -1.0635717 0.0000000 0.0000000 0.0000000 -1.2343655 0.4598342 0.0000000 0.4300203 -1.2336528 9 Na 1.1349524 0.0000000 0.0000000 0.0000000 1.1349524 0.0000000 0.0000000 0.0000000 1.0272042 10 Na 1.1349524 0.0000000 0.0000000 0.0000000 1.1349524 0.0000000 0.0000000 0.0000000 1.0272042 11 Y 3.4609221 0.0000000 0.0000000 0.0000000 3.4609221 0.0000000 0.0000000 0.0000000 3.9074070 12 Y 3.4609221 0.0000000 0.0000000 0.0000000 3.4609221 0.0000000 0.0000000 0.0000000 3.9074070 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyz) 0.00000001 (yyz) 0.00000001 (yzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 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: 0.77, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 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 0.562 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 -0.000 -0.000) 0.000 4.830 ( 0.000 -0.000 -0.000) 0.000 4.830 ( 0.000 0.000 -0.000) 0.000 4.980 ( -0.000 0.000 -0.000) 0.000 4.980 ( -0.000 -0.000 -0.000) 0.000 4.997 ( 0.000 -0.000 -0.000) 0.000 5.028 ( 0.000 -0.000 -0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.484 ( -0.000 0.000 -0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 5.943 ( -0.000 -0.000 0.000) 0.000 5.990 ( -0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 -0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.872 ( 0.000 0.000 0.000) 0.000 8.243 ( 0.000 0.000 0.000) 0.000 8.243 ( -0.000 0.000 -0.000) 0.000 9.012 ( 0.000 -0.000 0.000) 0.000 9.012 ( 0.000 0.000 0.000) 0.000 9.793 ( -0.000 -0.000 -0.000) 0.000 10.308 ( 0.000 0.000 -0.000) 0.000 10.308 ( 0.000 -0.000 -0.000) 0.000 10.439 ( 0.000 -0.000 0.000) 0.000 10.566 ( -0.000 -0.000 0.000) 0.000 11.163 ( 0.000 -0.000 -0.000) 0.000 11.163 ( 0.000 -0.000 0.000) 0.000 11.796 ( 0.000 -0.000 0.000) 0.000 12.176 ( 0.000 0.000 0.000) 0.000 13.841 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 19.513 19.513 0.000) 27.595 0.949 ( 22.566 22.566 0.000) 31.913 1.271 ( 24.070 24.070 0.000) 34.040 1.479 ( 34.194 34.194 0.000) 48.358 4.224 ( 7.932 7.932 0.000) 11.218 4.645 ( -5.709 -5.709 0.000) 8.074 4.679 ( -10.670 -10.670 0.000) 15.089 5.010 ( -1.431 -1.431 0.000) 2.023 5.037 ( 9.468 9.468 0.000) 13.390 5.095 ( 4.992 4.992 0.000) 7.060 5.119 ( 4.139 4.139 0.000) 5.853 5.594 ( 5.225 5.225 0.000) 7.389 5.626 ( 14.009 14.009 0.000) 19.811 5.967 ( -6.223 -6.223 0.000) 8.801 6.062 ( 5.394 5.394 0.000) 7.629 6.320 ( -5.620 -5.620 0.000) 7.948 6.400 ( 0.026 0.026 0.000) 0.037 6.439 ( 7.984 7.984 0.000) 11.291 6.848 ( 6.550 6.550 0.000) 9.262 7.350 ( 2.736 2.736 0.000) 3.869 7.418 ( 6.918 6.918 0.000) 9.783 7.718 ( -7.038 -7.038 0.000) 9.953 8.360 ( 5.288 5.288 0.000) 7.478 8.992 ( 4.570 4.570 0.000) 6.463 9.053 ( 2.053 2.053 0.000) 2.903 9.722 ( -3.666 -3.666 0.000) 5.185 10.245 ( -3.129 -3.129 0.000) 4.425 10.281 ( -1.144 -1.144 0.000) 1.617 10.310 ( -5.904 -5.904 0.000) 8.350 10.567 ( 0.102 0.102 0.000) 0.144 11.116 ( -2.266 -2.266 0.000) 3.204 11.167 ( -0.059 -0.059 0.000) 0.083 11.685 ( -5.300 -5.300 0.000) 7.495 12.136 ( -2.070 -2.070 0.000) 2.927 13.591 ( -5.136 -5.136 0.000) 7.263 13.776 ( -3.117 -3.117 0.000) 4.409 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 19.193 19.193 0.000) 27.142 1.824 ( 19.600 19.600 0.000) 27.718 2.246 ( 22.397 22.397 0.000) 31.674 2.716 ( 24.481 24.481 0.000) 34.621 4.223 ( -10.581 -10.581 0.000) 14.963 4.432 ( -4.177 -4.177 0.000) 5.907 4.638 ( 11.504 11.504 0.000) 16.269 4.906 ( -3.441 -3.441 0.000) 4.866 5.175 ( -8.145 -8.145 0.000) 11.519 5.420 ( 9.802 9.802 0.000) 13.863 5.599 ( 17.118 17.118 0.000) 24.208 5.651 ( -0.878 -0.878 0.000) 1.241 5.843 ( 5.380 5.380 0.000) 7.609 6.068 ( 5.129 5.129 0.000) 7.254 6.083 ( -3.890 -3.890 0.000) 5.502 6.373 ( -0.711 -0.711 0.000) 1.006 6.515 ( 17.658 17.658 0.000) 24.972 6.854 ( 7.049 7.049 0.000) 9.969 7.037 ( 2.980 2.980 0.000) 4.214 7.349 ( -10.035 -10.035 0.000) 14.192 7.650 ( 14.492 14.492 0.000) 20.494 7.907 ( 15.162 15.162 0.000) 21.443 8.610 ( 5.594 5.594 0.000) 7.911 9.217 ( 6.761 6.761 0.000) 9.562 9.252 ( 7.714 7.714 0.000) 10.910 9.468 ( -8.882 -8.882 0.000) 12.561 9.981 ( -9.485 -9.485 0.000) 13.414 10.054 ( -6.350 -6.350 0.000) 8.980 10.241 ( -0.479 -0.479 0.000) 0.677 10.581 ( 0.580 0.580 0.000) 0.820 10.984 ( -4.036 -4.036 0.000) 5.708 11.137 ( -1.588 -1.588 0.000) 2.246 11.382 ( -9.079 -9.079 0.000) 12.839 11.980 ( -5.962 -5.962 0.000) 8.432 13.293 ( -8.820 -8.820 0.000) 12.473 13.591 ( -5.800 -5.800 0.000) 8.202 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( 16.963 16.963 0.000) 23.989 2.520 ( 13.737 13.737 0.000) 19.426 3.060 ( 16.553 16.553 0.000) 23.410 3.370 ( 7.292 7.292 0.000) 10.312 3.851 ( -7.229 -7.229 0.000) 10.223 4.329 ( -0.723 -0.723 0.000) 1.022 4.521 ( -18.438 -18.438 0.000) 26.075 4.738 ( -4.656 -4.656 0.000) 6.584 5.162 ( 14.112 14.112 0.000) 19.958 5.737 ( 2.447 2.447 0.000) 3.460 5.843 ( 5.441 5.441 0.000) 7.694 5.909 ( -2.407 -2.407 0.000) 3.404 6.020 ( 4.664 4.664 0.000) 6.596 6.272 ( 7.347 7.347 0.000) 10.390 6.409 ( 2.465 2.465 0.000) 3.486 6.487 ( 21.774 21.774 0.000) 30.794 6.910 ( -2.984 -2.984 0.000) 4.220 6.990 ( -5.608 -5.608 0.000) 7.930 7.148 ( 2.403 2.403 0.000) 3.399 7.307 ( 19.201 19.201 0.000) 27.155 8.498 ( 11.466 11.466 0.000) 16.215 8.501 ( 23.682 23.682 0.000) 33.491 8.763 ( 2.319 2.319 0.000) 3.279 8.993 ( -13.660 -13.660 0.000) 19.319 9.555 ( -10.822 -10.822 0.000) 15.304 9.586 ( 7.940 7.940 0.000) 11.229 9.612 ( 11.094 11.094 0.000) 15.689 9.766 ( -6.420 -6.420 0.000) 9.079 10.260 ( 1.600 1.600 0.000) 2.263 10.603 ( 0.236 0.236 0.000) 0.334 10.799 ( -4.728 -4.728 0.000) 6.687 10.975 ( -10.112 -10.112 0.000) 14.301 11.027 ( -3.852 -3.852 0.000) 5.447 11.601 ( -13.029 -13.029 0.000) 18.426 12.949 ( -6.561 -6.561 0.000) 9.279 13.313 ( -7.422 -7.422 0.000) 10.496 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( 7.766 7.766 0.000) 10.983 2.923 ( 5.544 5.544 0.000) 7.840 3.524 ( 3.686 3.686 0.000) 5.213 3.541 ( 6.095 6.095 0.000) 8.619 3.650 ( -2.362 -2.362 0.000) 3.340 3.851 ( -12.774 -12.774 0.000) 18.066 4.367 ( 2.576 2.576 0.000) 3.643 4.534 ( -4.999 -4.999 0.000) 7.069 5.690 ( -1.440 -1.440 0.000) 2.037 5.708 ( 10.648 10.648 0.000) 15.059 5.748 ( -3.900 -3.900 0.000) 5.515 5.950 ( -1.106 -1.106 0.000) 1.564 6.310 ( 8.725 8.725 0.000) 12.339 6.505 ( 1.679 1.679 0.000) 2.375 6.520 ( 1.912 1.912 0.000) 2.704 6.673 ( -8.048 -8.048 0.000) 11.382 6.993 ( 5.472 5.472 0.000) 7.738 7.180 ( -1.767 -1.767 0.000) 2.499 7.414 ( 22.345 22.345 0.000) 31.600 8.055 ( 16.663 16.663 0.000) 23.565 8.276 ( -19.172 -19.172 0.000) 27.113 8.601 ( -7.787 -7.787 0.000) 11.012 8.875 ( 4.054 4.054 0.000) 5.733 9.139 ( -8.734 -8.734 0.000) 12.352 9.488 ( 19.548 19.548 0.000) 27.646 9.733 ( 5.721 5.721 0.000) 8.091 9.828 ( 2.095 2.095 0.000) 2.962 9.931 ( 1.080 1.080 0.000) 1.528 10.397 ( 6.130 6.130 0.000) 8.668 10.590 ( -0.552 -0.552 0.000) 0.781 10.627 ( -2.966 -2.966 0.000) 4.195 10.673 ( -1.793 -1.793 0.000) 2.536 10.822 ( -5.839 -5.839 0.000) 8.257 10.929 ( -18.048 -18.048 0.000) 25.523 12.837 ( 1.275 1.275 0.000) 1.804 13.014 ( -6.556 -6.556 0.000) 9.272 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.000 17.593 14.333) 22.693 1.423 ( 0.000 21.998 23.668) 32.312 1.841 ( 0.000 21.603 24.670) 32.791 2.464 ( 0.000 44.156 21.761) 49.227 4.094 ( -0.000 -0.194 -3.867) 3.872 4.478 ( -0.000 -10.167 -8.487) 13.244 4.650 ( -0.000 -7.515 0.104) 7.516 4.733 ( -0.000 5.604 -12.284) 13.502 4.946 ( -0.000 -3.159 -1.752) 3.612 5.008 ( -0.000 2.673 -7.517) 7.979 5.548 ( -0.000 2.376 -2.863) 3.720 5.627 ( 0.000 19.610 1.362) 19.657 5.859 ( 0.000 9.536 4.670) 10.619 6.011 ( -0.000 4.544 -10.173) 11.141 6.035 ( 0.000 15.466 5.107) 16.288 6.410 ( 0.000 17.296 1.498) 17.361 6.525 ( -0.000 -3.006 -5.089) 5.911 6.703 ( 0.000 14.466 -1.065) 14.505 7.117 ( -0.000 0.584 -10.534) 10.550 7.127 ( 0.000 -11.971 32.225) 34.377 7.502 ( -0.000 -2.190 -7.286) 7.607 7.612 ( -0.000 7.568 -4.538) 8.825 8.141 ( 0.000 -8.627 7.209) 11.242 9.036 ( 0.000 -4.008 7.156) 8.202 9.360 ( 0.000 12.991 0.831) 13.018 9.631 ( -0.000 -3.286 -0.765) 3.374 10.068 ( 0.000 -11.825 3.525) 12.339 10.109 ( -0.000 -1.825 -10.808) 10.961 10.432 ( 0.000 4.479 2.736) 5.248 10.490 ( -0.000 -0.010 -7.694) 7.694 10.912 ( -0.000 -11.670 0.909) 11.706 11.314 ( 0.000 4.768 -0.721) 4.822 11.601 ( 0.000 -10.628 6.224) 12.317 12.152 ( 0.000 -1.775 2.959) 3.450 13.544 ( -0.000 -10.868 -3.392) 11.385 13.824 ( 0.000 -3.425 5.779) 6.718 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 23.388 13.997 7.827) 28.358 1.966 ( 7.490 21.685 14.501) 27.140 2.446 ( 18.084 16.885 16.564) 29.774 3.278 ( 0.996 28.317 14.552) 31.852 4.113 ( -1.953 -6.478 -4.697) 8.236 4.248 ( 7.471 -6.491 3.847) 10.619 4.556 ( -0.461 0.220 -2.963) 3.007 4.709 ( 6.993 -9.975 -3.464) 12.665 5.010 ( -3.647 0.474 -6.562) 7.522 5.258 ( 16.085 7.280 -6.328) 18.755 5.653 ( 0.654 4.206 -3.495) 5.508 5.802 ( -7.347 4.160 -2.883) 8.922 5.956 ( -3.587 6.996 -0.950) 7.919 6.072 ( -0.603 2.979 5.643) 6.409 6.324 ( -5.982 7.435 -10.796) 14.408 6.524 ( 8.333 3.049 -7.125) 11.380 6.788 ( -7.571 1.016 15.702) 17.462 6.843 ( 5.364 14.002 9.812) 17.920 7.097 ( 0.684 8.517 -4.302) 9.566 7.209 ( 0.238 -1.092 -2.156) 2.428 7.573 ( 16.256 13.961 -0.804) 21.444 7.971 ( 6.541 15.755 -4.766) 17.712 8.215 ( 21.951 -9.020 4.974) 24.248 8.954 ( 2.640 -6.903 1.637) 7.570 9.292 ( -3.836 -12.365 -6.201) 14.355 9.781 ( -2.687 2.299 2.066) 4.096 9.858 ( 1.616 -0.626 3.840) 4.213 9.992 ( -5.150 2.236 0.504) 5.637 10.478 ( -4.328 5.086 0.323) 6.686 10.494 ( 0.418 -0.535 -5.656) 5.696 10.691 ( 3.039 -12.166 1.271) 12.604 11.220 ( -2.863 -13.447 1.053) 13.789 11.440 ( -6.364 4.068 3.651) 8.390 12.062 ( -5.242 -2.333 3.827) 6.897 13.283 ( -6.379 -8.217 -8.221) 13.259 13.663 ( -7.600 -3.473 5.142) 9.812 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 22.690 9.885 2.852) 24.913 2.553 ( 8.682 17.522 4.366) 20.037 3.159 ( 18.411 12.032 13.933) 26.036 3.601 ( -2.166 8.938 10.358) 13.852 3.876 ( -3.115 -6.941 4.286) 8.732 4.264 ( -5.022 -9.494 -4.753) 11.745 4.408 ( 4.350 -7.647 3.199) 9.361 4.842 ( -3.842 -2.172 -2.768) 5.210 4.984 ( 9.006 9.360 3.591) 13.476 5.568 ( 9.307 -3.703 -5.796) 11.573 5.712 ( -0.968 -0.141 -7.030) 7.098 5.798 ( 5.777 -0.826 -4.372) 7.292 5.960 ( -0.749 -4.858 4.569) 6.711 6.274 ( 8.613 13.760 -2.427) 16.413 6.325 ( -0.622 -2.925 -9.053) 9.534 6.473 ( 7.548 -13.999 -3.141) 16.211 6.760 ( 1.814 0.109 5.700) 5.982 7.035 ( -3.554 9.903 -4.258) 11.351 7.421 ( 5.667 17.524 3.328) 18.716 7.579 ( 5.381 18.465 7.987) 20.826 8.178 ( 15.461 0.146 -5.402) 16.378 8.450 ( 12.504 7.507 -4.729) 15.332 8.598 ( 24.504 -2.326 4.202) 24.971 8.855 ( 4.979 -15.800 -6.441) 17.774 8.938 ( -0.560 -1.824 -2.892) 3.465 9.584 ( -2.293 -7.923 10.630) 13.455 9.688 ( -4.952 -6.154 1.328) 8.009 10.301 ( -3.131 17.888 -1.657) 18.236 10.468 ( -0.318 -0.810 -2.642) 2.782 10.496 ( -2.917 4.382 0.811) 5.326 10.585 ( 1.445 -0.730 -1.297) 2.074 10.804 ( -4.349 -17.331 4.455) 18.415 11.369 ( -12.767 6.786 -1.924) 14.586 11.816 ( -14.250 -2.309 4.970) 15.267 12.992 ( -8.219 -3.224 -6.932) 11.225 13.404 ( -10.835 -2.766 3.433) 11.698 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.882 ( 7.654 3.198 -3.557) 9.025 3.019 ( 9.704 9.074 -1.443) 13.364 3.475 ( -0.707 1.076 10.382) 10.461 3.627 ( -1.054 -11.226 6.081) 12.811 3.797 ( 0.227 7.176 8.892) 11.428 4.026 ( -3.337 3.950 12.555) 13.578 4.380 ( -0.334 -0.078 -3.226) 3.245 4.654 ( -8.033 -0.886 3.597) 8.846 5.363 ( 16.776 -3.888 -3.443) 17.561 5.562 ( 6.137 -11.653 -7.536) 15.174 5.662 ( -0.584 -0.419 -7.378) 7.413 5.894 ( 6.144 -2.006 1.686) 6.680 5.920 ( 6.304 -4.587 -4.844) 9.178 6.234 ( 7.720 -12.058 -3.418) 14.720 6.309 ( 4.555 -9.297 0.446) 10.362 6.568 ( 3.525 -3.007 4.509) 6.465 7.073 ( 10.569 11.509 -7.675) 17.409 7.299 ( 9.141 10.475 -4.377) 14.575 7.719 ( -6.904 13.633 13.080) 20.115 7.930 ( -4.599 -24.619 -5.086) 25.556 8.087 ( 14.439 8.147 -1.118) 16.616 8.505 ( -1.520 -15.230 -5.782) 16.361 8.713 ( 7.808 -0.287 -9.353) 12.187 8.997 ( 13.364 -1.753 0.129) 13.479 9.299 ( 6.095 -3.825 1.075) 7.275 9.424 ( 6.637 -0.562 13.292) 14.867 9.624 ( 11.512 0.368 5.463) 12.747 10.187 ( -4.990 -19.015 -0.398) 19.663 10.432 ( -3.896 3.423 -2.666) 5.831 10.553 ( -1.025 -0.112 0.667) 1.228 10.595 ( 1.293 10.323 0.283) 10.407 10.771 ( -4.683 10.345 0.670) 11.375 11.167 ( -18.903 7.156 -7.065) 21.412 11.471 ( -19.983 8.008 6.761) 22.564 12.885 ( -3.145 3.891 -5.196) 7.213 13.138 ( -11.001 0.615 2.466) 11.291 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -16.174 16.174 20.510) 30.723 1.086 ( -19.683 19.683 13.524) 30.947 1.619 ( -19.876 19.876 30.781) 41.684 1.842 ( -25.285 25.285 37.337) 51.698 4.127 ( -6.776 6.776 -9.762) 13.679 4.556 ( 3.630 -3.630 -12.367) 13.391 4.587 ( 1.209 -1.209 -7.593) 7.783 4.882 ( -0.040 0.040 -11.485) 11.485 4.917 ( -0.689 0.689 -3.597) 3.726 5.127 ( -1.745 1.745 2.897) 3.806 5.297 ( -5.070 5.070 8.123) 10.835 5.614 ( -4.134 4.134 0.672) 5.885 5.658 ( -8.050 8.050 1.856) 11.535 5.850 ( -1.750 1.750 -5.686) 6.201 5.962 ( -4.054 4.054 -8.800) 10.503 6.131 ( -2.561 2.561 4.253) 5.586 6.459 ( -8.169 8.169 1.036) 11.600 6.685 ( -8.083 8.083 -7.421) 13.629 7.220 ( -2.092 2.092 -11.348) 11.727 7.253 ( 19.313 -19.313 41.697) 49.845 7.330 ( -8.287 8.287 -7.892) 14.129 7.655 ( 5.160 -5.160 -7.306) 10.326 8.419 ( -4.330 4.330 5.874) 8.485 9.086 ( -3.398 3.398 8.787) 10.015 9.137 ( -0.938 0.938 7.861) 7.972 9.684 ( 3.223 -3.223 -3.854) 5.969 10.079 ( -2.514 2.514 -18.232) 18.576 10.270 ( 3.005 -3.005 2.115) 4.747 10.308 ( 1.107 -1.107 2.982) 3.368 10.491 ( -0.386 0.386 -7.619) 7.638 11.124 ( 2.278 -2.278 0.780) 3.315 11.171 ( 0.247 -0.247 0.357) 0.499 11.728 ( 5.185 -5.185 4.392) 8.548 12.162 ( 1.786 -1.786 2.425) 3.501 13.728 ( 11.987 -11.987 9.604) 19.484 13.786 ( 3.257 -3.257 1.041) 4.723 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 0.000 6.851 7.396) 10.081 2.491 ( 0.000 10.799 7.250) 13.007 2.632 ( 0.000 4.148 3.835) 5.649 3.971 ( -0.000 -7.062 0.837) 7.111 4.054 ( 0.000 9.609 18.642) 20.972 4.162 ( -0.000 0.294 -1.567) 1.594 4.328 ( 0.000 -5.381 7.456) 9.195 4.627 ( -0.000 5.119 -14.042) 14.946 5.008 ( 0.000 5.843 -0.298) 5.851 5.083 ( -0.000 3.167 -5.205) 6.093 5.667 ( -0.000 5.478 -6.300) 8.349 5.902 ( -0.000 0.896 -2.886) 3.021 6.019 ( -0.000 -11.410 -3.148) 11.836 6.028 ( 0.000 3.551 -0.926) 3.670 6.172 ( -0.000 -10.204 -1.747) 10.353 6.281 ( -0.000 3.196 -4.165) 5.250 7.112 ( 0.000 9.848 -1.190) 9.919 7.194 ( 0.000 -3.727 4.832) 6.102 7.282 ( 0.000 2.199 5.851) 6.250 7.425 ( 0.000 12.363 7.814) 14.625 7.602 ( -0.000 12.618 -5.034) 13.585 7.912 ( 0.000 -1.251 4.444) 4.616 8.138 ( 0.000 10.577 -0.928) 10.617 8.679 ( -0.000 -12.433 -3.243) 12.849 8.951 ( -0.000 -10.703 -4.669) 11.677 9.810 ( 0.000 -4.188 10.376) 11.189 9.832 ( -0.000 -0.815 -3.270) 3.370 10.240 ( -0.000 -3.426 -7.449) 8.199 10.339 ( 0.000 12.424 -0.985) 12.463 10.522 ( -0.000 -3.288 -0.146) 3.291 10.708 ( 0.000 6.263 3.558) 7.203 10.997 ( -0.000 -13.391 2.113) 13.556 11.642 ( 0.000 2.535 1.511) 2.952 12.193 ( 0.000 0.464 4.285) 4.310 13.011 ( -0.000 -5.470 -7.079) 8.946 13.773 ( 0.000 -1.658 2.145) 2.711 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 19.088 -0.838 -0.075) 19.107 2.648 ( 2.813 1.642 -7.253) 7.951 2.989 ( 23.588 3.656 -3.068) 24.066 3.848 ( -2.547 -7.497 6.434) 10.202 4.080 ( -4.574 4.771 12.433) 14.081 4.140 ( 1.542 -0.097 5.254) 5.477 4.441 ( 7.868 3.688 14.239) 16.681 4.571 ( -1.706 -7.532 -17.560) 19.183 5.077 ( 3.473 -5.033 -6.010) 8.574 5.205 ( 8.947 -3.184 -1.968) 9.699 5.570 ( -2.112 -10.695 -0.609) 10.918 5.791 ( -3.449 -6.318 2.924) 7.770 5.859 ( -5.322 3.591 0.620) 6.450 6.023 ( 0.136 -5.553 0.760) 5.607 6.220 ( 1.561 -4.881 3.554) 6.237 6.294 ( 8.280 8.117 -1.893) 11.748 6.857 ( -8.311 -6.130 7.358) 12.680 7.282 ( -5.537 8.754 -7.635) 12.868 7.356 ( 9.766 -4.129 -2.295) 10.849 7.687 ( 8.629 -4.193 -3.361) 10.165 7.856 ( 18.430 -14.388 -5.253) 23.964 8.064 ( 1.206 2.413 1.497) 3.085 8.233 ( 12.069 -6.269 -1.524) 13.685 8.654 ( 1.151 12.677 0.683) 12.748 8.904 ( 1.142 7.672 -0.813) 7.799 9.735 ( -6.082 -1.691 -0.093) 6.313 9.779 ( 1.685 -1.340 15.250) 15.401 10.254 ( 0.386 0.082 -4.981) 4.996 10.328 ( 0.189 -9.175 -2.129) 9.420 10.541 ( 1.224 4.008 -0.444) 4.214 10.722 ( -3.190 -4.064 -1.290) 5.325 10.969 ( -3.511 15.347 0.724) 15.760 11.619 ( -7.144 2.498 -3.988) 8.555 12.145 ( -7.101 2.171 2.201) 7.745 12.953 ( -3.356 3.901 -4.551) 6.870 13.672 ( -8.492 0.737 2.773) 8.964 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 19.356 -4.802 -9.644) 22.152 2.670 ( 7.093 -9.422 -13.650) 18.039 3.523 ( 1.348 -7.260 5.702) 9.330 3.599 ( 18.094 -0.640 -9.047) 20.240 4.104 ( -3.879 5.823 14.704) 16.284 4.257 ( -2.706 -3.885 -10.885) 11.870 4.405 ( 7.753 0.487 9.341) 12.150 4.614 ( 0.790 -2.063 12.182) 12.381 4.963 ( 9.215 -15.841 -8.673) 20.275 5.285 ( 0.661 -0.337 9.680) 9.708 5.363 ( 14.267 -13.816 3.773) 20.216 5.594 ( -0.425 -8.242 4.078) 9.205 5.830 ( -0.677 -5.860 -1.174) 6.014 5.850 ( -4.184 0.631 -0.355) 4.246 6.205 ( 3.129 -1.188 2.157) 3.981 6.591 ( 1.654 -1.282 6.127) 6.475 6.814 ( 15.212 3.350 -1.801) 15.681 7.251 ( 1.519 -14.608 -6.826) 16.196 7.408 ( -5.309 6.331 -16.468) 18.424 7.605 ( 9.612 -12.496 -14.003) 21.086 7.889 ( 8.033 -15.610 3.703) 17.942 7.940 ( 21.778 -18.860 1.955) 28.875 8.488 ( 2.016 6.012 10.045) 11.879 9.061 ( 3.287 14.979 -0.953) 15.365 9.207 ( 6.353 9.542 -3.879) 12.102 9.554 ( -6.021 -1.294 2.240) 6.553 9.762 ( -2.607 -3.310 13.505) 14.147 9.945 ( -0.691 -12.778 7.708) 14.939 10.404 ( 1.922 3.620 -7.249) 8.328 10.550 ( -4.456 -2.602 -4.794) 7.044 10.794 ( 3.394 12.712 -0.356) 13.162 11.086 ( -8.345 3.105 1.050) 8.966 11.510 ( -11.695 8.754 -8.541) 16.922 12.039 ( -10.183 6.509 0.055) 12.086 13.037 ( -6.224 12.059 -2.487) 13.796 13.486 ( -11.769 3.475 2.047) 12.441 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -11.220 19.908 10.621) 25.200 2.264 ( -14.793 4.875 16.356) 22.586 2.784 ( -7.630 22.103 16.715) 28.743 3.626 ( -22.032 -3.928 17.327) 28.304 4.040 ( -0.578 -1.634 1.052) 2.027 4.306 ( 1.461 9.781 -0.024) 9.890 4.442 ( 7.105 -2.250 -9.968) 12.447 4.649 ( 0.153 7.976 -2.060) 8.239 4.868 ( -3.481 -1.904 -7.311) 8.318 5.114 ( -9.659 14.710 -7.381) 19.083 5.527 ( -5.029 0.354 -9.941) 11.147 5.747 ( -5.270 -7.037 -3.563) 9.486 5.941 ( -1.207 -5.567 -0.645) 5.733 6.059 ( -11.564 -2.431 -9.878) 15.402 6.185 ( 2.567 -2.613 -0.261) 3.672 6.435 ( 3.554 9.282 -1.463) 10.046 6.855 ( -10.891 1.512 -5.529) 12.307 7.062 ( -12.904 -0.434 4.682) 13.734 7.147 ( -2.848 0.884 11.038) 11.434 7.290 ( -0.258 -3.361 14.700) 15.082 7.554 ( -14.062 18.162 -1.904) 23.049 7.864 ( -16.931 3.942 -5.301) 18.174 8.312 ( 9.855 17.757 4.471) 20.794 8.985 ( 12.974 1.980 1.422) 13.200 9.177 ( 11.572 -2.076 -5.180) 12.848 9.746 ( -4.385 -5.040 -3.870) 7.720 9.938 ( 2.989 -1.242 0.969) 3.379 10.026 ( -8.407 0.375 1.360) 8.524 10.324 ( 1.617 1.274 -6.942) 7.241 10.554 ( -4.580 -4.458 4.932) 8.073 10.712 ( 11.818 2.808 1.029) 12.191 11.225 ( 7.884 -3.616 -0.446) 8.685 11.548 ( 2.691 -6.566 7.483) 10.313 12.146 ( 1.744 -5.035 4.375) 6.895 13.158 ( 12.639 -4.044 -4.272) 13.941 13.724 ( 2.588 -8.964 1.215) 9.409 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( -13.376 13.376 16.315) 24.980 2.094 ( -16.868 16.868 12.618) 26.986 2.990 ( -19.105 19.105 27.029) 38.218 3.286 ( -11.802 11.802 22.282) 27.840 3.993 ( -1.376 1.376 -6.864) 7.134 4.405 ( 4.918 -4.918 -3.548) 7.808 4.592 ( -9.330 9.330 0.098) 13.194 4.679 ( -4.984 4.984 -20.320) 21.508 4.843 ( 1.727 -1.727 -5.684) 6.187 5.287 ( -12.642 12.642 -12.146) 21.614 5.418 ( 1.145 -1.145 -3.322) 3.695 5.624 ( -3.674 3.674 -8.900) 10.306 5.732 ( -3.861 3.861 -3.887) 6.702 5.919 ( 4.157 -4.157 0.036) 5.879 6.150 ( -3.226 3.226 3.412) 5.698 6.581 ( -9.554 9.554 3.149) 13.874 6.790 ( -8.137 8.137 -5.570) 12.784 6.891 ( -6.617 6.617 -1.647) 9.502 7.163 ( -5.073 5.073 4.166) 8.296 7.234 ( 12.484 -12.484 26.364) 31.730 7.628 ( -14.694 14.694 -3.873) 21.138 7.703 ( -14.554 14.554 -8.206) 22.159 8.670 ( -3.350 3.350 -1.510) 4.973 9.193 ( 4.502 -4.502 2.068) 6.694 9.335 ( -0.783 0.783 2.784) 2.996 9.505 ( 0.705 -0.705 -0.394) 1.073 9.814 ( 2.415 -2.415 -6.664) 7.488 10.127 ( 1.464 -1.464 -7.041) 7.339 10.364 ( 0.313 -0.313 6.726) 6.741 10.393 ( 0.485 -0.485 -0.781) 1.039 11.008 ( 4.133 -4.133 1.012) 5.932 11.109 ( 2.891 -2.891 -1.043) 4.219 11.548 ( 9.069 -9.069 7.705) 14.962 12.102 ( 5.025 -5.025 4.489) 8.405 13.298 ( 12.330 -12.330 0.300) 17.440 13.600 ( 6.417 -6.417 0.078) 9.076 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -0.000 -12.393 -12.209) 17.396 2.218 ( -0.000 -15.285 -18.162) 23.738 2.527 ( -0.000 -6.710 -14.057) 15.577 3.674 ( -0.000 -27.297 -24.496) 36.676 4.100 ( 0.000 -4.740 1.847) 5.087 4.140 ( 0.000 8.254 4.940) 9.619 4.502 ( 0.000 9.224 2.271) 9.499 4.536 ( 0.000 -0.445 7.071) 7.085 4.923 ( 0.000 -2.792 4.269) 5.101 4.923 ( 0.000 -12.036 9.650) 15.427 5.515 ( 0.000 -6.247 9.571) 11.429 5.839 ( 0.000 -6.441 6.113) 8.880 6.000 ( -0.000 -0.211 -2.507) 2.516 6.079 ( 0.000 -13.836 8.708) 16.348 6.258 ( 0.000 9.719 5.119) 10.985 6.324 ( 0.000 2.120 0.889) 2.299 6.792 ( -0.000 -18.368 -0.110) 18.369 7.080 ( -0.000 -16.427 -11.214) 19.889 7.210 ( -0.000 -22.777 4.981) 23.315 7.242 ( 0.000 3.979 5.840) 7.067 7.401 ( -0.000 9.495 -19.467) 21.660 7.839 ( -0.000 -15.806 1.773) 15.905 8.079 ( -0.000 11.642 -8.064) 14.162 8.965 ( 0.000 12.995 -1.612) 13.095 9.200 ( 0.000 11.292 6.666) 13.113 9.801 ( 0.000 -5.814 3.742) 6.914 9.933 ( -0.000 7.507 -3.029) 8.095 10.038 ( -0.000 -11.581 0.622) 11.597 10.309 ( 0.000 2.186 7.112) 7.440 10.604 ( -0.000 -4.772 -4.663) 6.672 10.680 ( 0.000 11.499 -0.964) 11.539 11.262 ( 0.000 8.851 0.085) 8.851 11.617 ( -0.000 1.814 -7.570) 7.785 12.198 ( -0.000 0.720 -4.308) 4.368 13.200 ( 0.000 12.653 4.924) 13.578 13.824 ( -0.000 3.044 -1.330) 3.322 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 21.882 -10.894 -15.449) 28.917 1.911 ( 5.215 -20.103 -19.727) 28.644 2.561 ( 19.677 -14.491 -25.745) 35.496 3.105 ( 5.419 -25.166 -34.058) 42.692 3.983 ( 0.040 -4.216 11.428) 12.181 4.349 ( 8.372 0.207 6.442) 10.566 4.514 ( 0.133 -7.305 7.475) 10.452 4.583 ( 1.321 1.185 15.630) 15.731 4.869 ( -0.994 0.186 4.289) 4.406 5.000 ( 12.368 3.519 8.457) 15.390 5.479 ( 1.353 -0.192 8.118) 8.232 5.565 ( -1.988 -11.266 4.437) 12.270 5.761 ( -4.672 -10.875 7.386) 13.952 5.987 ( -0.089 0.258 -4.781) 4.789 6.149 ( -5.272 -6.963 -2.528) 9.092 6.371 ( 8.262 -8.212 -8.703) 14.541 6.623 ( 8.477 -8.468 6.926) 13.840 6.753 ( 6.205 -16.698 0.136) 17.814 7.053 ( 7.180 -1.977 3.380) 8.178 7.396 ( 6.232 -3.187 7.772) 10.460 7.435 ( 0.133 -3.095 -0.480) 3.135 7.593 ( -9.519 4.076 -18.446) 21.154 8.494 ( 12.225 6.917 -5.881) 15.227 9.194 ( 1.755 7.233 -6.362) 9.791 9.331 ( -1.619 1.354 0.854) 2.277 9.588 ( -3.583 -5.383 0.119) 6.468 9.872 ( -2.447 -3.068 9.417) 10.202 10.114 ( 1.571 6.148 7.285) 9.661 10.349 ( 0.805 1.433 1.437) 2.183 10.464 ( -3.925 -3.863 -5.278) 7.628 10.967 ( 3.117 11.558 -0.947) 12.008 11.245 ( -5.646 -3.296 0.400) 6.550 11.694 ( -4.885 8.720 -8.189) 12.921 12.185 ( -2.882 1.838 -3.781) 5.097 13.476 ( -4.666 17.738 -0.684) 18.354 13.778 ( -9.554 2.490 -1.357) 9.966 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( 6.590 18.917 -5.760) 20.843 2.523 ( 9.978 3.730 -6.242) 12.347 2.903 ( 4.607 23.216 -6.462) 24.535 3.920 ( 5.615 -6.999 -0.880) 9.016 4.004 ( -1.360 0.397 -15.799) 15.862 4.240 ( -8.585 0.523 5.486) 10.202 4.360 ( 3.757 5.064 -9.168) 11.127 4.659 ( -0.995 3.739 10.839) 11.509 5.006 ( 9.025 1.816 -0.709) 9.233 5.228 ( 1.392 11.456 4.610) 12.427 5.632 ( 2.312 -4.700 5.732) 7.765 5.815 ( 1.964 -6.501 0.997) 6.863 5.924 ( -4.015 -2.341 5.557) 7.245 6.102 ( 1.123 2.872 4.825) 5.726 6.252 ( -6.730 3.996 -1.325) 7.939 6.284 ( -0.357 2.686 3.680) 4.570 6.951 ( -1.466 -9.278 0.065) 9.393 7.105 ( 2.860 -8.851 -5.324) 10.717 7.329 ( 9.857 10.086 -3.599) 14.555 7.560 ( 14.920 7.805 -6.106) 17.911 7.851 ( 12.057 17.087 0.858) 20.930 8.090 ( -4.423 10.644 1.028) 11.572 8.209 ( 8.231 12.353 -0.405) 14.849 8.695 ( -13.074 1.734 3.501) 13.645 8.928 ( -10.018 -1.930 3.399) 10.754 9.763 ( -0.948 -6.199 2.745) 6.846 9.832 ( -4.151 1.666 -9.656) 10.642 10.264 ( -2.949 1.856 6.836) 7.672 10.329 ( 12.382 -0.768 1.839) 12.541 10.537 ( -3.632 1.408 0.143) 3.898 10.669 ( 7.228 -3.599 -3.924) 8.977 10.959 ( -14.368 -3.519 -2.081) 14.938 11.568 ( 2.582 -7.125 -1.288) 7.687 12.124 ( -0.163 -6.842 -4.132) 7.995 12.971 ( -5.307 -3.720 6.283) 9.026 13.681 ( -1.448 -8.599 -1.948) 8.935 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( -0.798 20.105 2.471) 20.272 2.746 ( 1.405 6.853 5.946) 9.181 3.527 ( 4.112 24.360 -2.649) 24.846 3.757 ( -11.780 -6.443 -2.123) 13.594 3.971 ( 6.586 -4.728 -11.028) 13.687 4.179 ( 5.539 2.179 -2.383) 6.411 4.436 ( -1.329 -4.259 -1.329) 4.655 4.710 ( -4.966 8.458 -1.979) 10.006 5.171 ( -2.087 4.514 -0.241) 4.979 5.343 ( -6.621 1.438 -0.607) 6.802 5.537 ( -0.716 3.583 9.142) 9.845 5.744 ( -5.053 0.771 -1.451) 5.313 5.827 ( -1.027 1.053 0.277) 1.497 6.043 ( -13.480 1.763 -1.907) 13.728 6.275 ( -5.538 4.826 -2.576) 7.784 6.497 ( 11.013 9.800 1.813) 14.853 6.791 ( -1.867 2.558 -2.689) 4.155 7.141 ( 9.513 -3.630 9.800) 14.132 7.646 ( -10.215 13.244 3.384) 17.065 7.836 ( -6.745 7.299 5.763) 11.488 8.025 ( 2.253 -1.867 -3.146) 4.296 8.300 ( -14.801 17.272 0.734) 22.759 8.487 ( -6.986 8.957 -4.990) 12.407 8.740 ( 12.824 9.627 -1.580) 16.113 9.004 ( 9.241 10.638 4.624) 14.831 9.573 ( -0.996 -8.679 -0.403) 8.746 9.808 ( -1.976 0.651 -13.385) 13.546 10.238 ( -9.285 -1.472 -0.785) 9.434 10.353 ( -1.411 1.850 6.183) 6.607 10.570 ( 3.508 1.275 -0.035) 3.733 10.635 ( -3.205 -4.990 1.516) 6.121 10.877 ( 16.173 -4.822 -0.564) 16.886 11.402 ( 2.494 -13.921 4.312) 14.786 11.924 ( 3.780 -14.447 -2.378) 15.122 12.869 ( 3.886 -4.232 3.622) 6.791 13.442 ( 0.859 -13.035 -2.005) 13.216 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( -7.312 7.312 8.247) 13.227 2.885 ( -10.162 10.162 10.039) 17.531 3.480 ( -0.936 0.936 -4.379) 4.575 3.857 ( -0.642 0.642 -6.521) 6.584 4.052 ( 1.986 -1.986 -5.324) 6.020 4.233 ( -1.079 1.079 9.065) 9.193 4.474 ( 5.033 -5.033 -15.722) 17.258 4.620 ( -4.982 4.982 -0.657) 7.077 5.200 ( -12.336 12.336 5.307) 18.235 5.263 ( -0.419 0.419 -6.210) 6.238 5.592 ( -1.724 1.724 -3.601) 4.349 5.723 ( -11.789 11.789 -4.912) 17.381 5.812 ( -1.620 1.620 2.534) 3.416 5.884 ( -7.659 7.659 5.671) 12.227 6.282 ( -3.826 3.826 -3.352) 6.365 6.627 ( -2.099 2.099 -7.036) 7.637 7.057 ( 2.788 -2.788 11.504) 12.161 7.278 ( -8.839 8.839 6.160) 13.935 7.366 ( -5.094 5.094 9.344) 11.798 7.816 ( -10.594 10.594 14.545) 20.881 8.141 ( -13.163 13.163 -6.389) 19.681 8.238 ( -1.217 1.217 -7.667) 7.858 8.537 ( -8.087 8.087 -6.422) 13.117 9.136 ( -2.009 2.009 3.069) 4.182 9.175 ( 6.727 -6.727 -1.027) 9.568 9.617 ( -5.793 5.793 0.216) 8.196 9.677 ( 0.100 -0.100 -6.748) 6.750 9.985 ( -5.455 5.455 -12.190) 14.426 10.409 ( 1.988 -1.988 5.449) 6.132 10.499 ( -0.213 0.213 5.637) 5.645 10.833 ( 4.872 -4.872 0.665) 6.922 10.886 ( 6.262 -6.262 -1.991) 9.077 11.249 ( 12.725 -12.725 7.388) 19.454 11.791 ( 13.198 -13.198 -0.869) 18.685 12.901 ( 6.341 -6.341 2.925) 9.433 13.276 ( 7.896 -7.896 -1.978) 11.340 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -0.000 -13.982 -21.233) 25.423 0.965 ( -0.000 -24.492 -23.486) 33.933 1.379 ( -0.000 -21.327 -34.306) 40.395 1.596 ( -0.000 -34.924 -44.475) 56.548 4.037 ( 0.000 -5.211 8.184) 9.702 4.590 ( 0.000 -3.651 16.891) 17.281 4.592 ( 0.000 0.247 16.599) 16.601 4.847 ( 0.000 10.450 0.385) 10.457 4.975 ( 0.000 0.306 4.203) 4.214 5.071 ( -0.000 5.096 -4.600) 6.865 5.284 ( -0.000 -12.409 -5.589) 13.610 5.525 ( -0.000 -2.557 -2.484) 3.565 5.572 ( -0.000 -9.908 -9.794) 13.932 5.864 ( 0.000 -6.135 4.507) 7.613 5.899 ( 0.000 -6.216 15.402) 16.609 6.112 ( -0.000 -9.723 -3.082) 10.200 6.463 ( -0.000 -7.869 1.885) 8.091 6.496 ( 0.000 -5.917 4.425) 7.388 7.154 ( 0.000 2.148 11.035) 11.242 7.285 ( 0.000 -9.884 9.547) 13.742 7.569 ( -0.000 33.044 -43.918) 54.961 7.718 ( 0.000 6.426 7.312) 9.734 8.280 ( -0.000 4.709 -8.221) 9.474 9.097 ( -0.000 1.964 -9.234) 9.440 9.109 ( -0.000 -8.448 -8.694) 12.122 9.717 ( 0.000 3.093 4.240) 5.248 10.013 ( 0.000 -15.594 23.226) 27.976 10.262 ( -0.000 6.761 -2.444) 7.190 10.360 ( -0.000 -2.425 -2.813) 3.714 10.486 ( 0.000 -0.330 8.312) 8.318 11.103 ( 0.000 6.541 -0.807) 6.591 11.215 ( -0.000 -4.001 -0.553) 4.039 11.778 ( -0.000 5.866 -4.514) 7.401 12.182 ( -0.000 1.037 -2.042) 2.290 13.792 ( 0.000 9.557 -2.419) 9.858 13.931 ( -0.000 12.410 -10.697) 16.384 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 15.076 24.111 -10.412) 30.283 1.534 ( 20.352 11.365 -19.617) 30.467 2.056 ( 20.894 18.664 -24.606) 37.287 2.554 ( 38.982 9.444 -21.198) 45.367 4.196 ( -1.143 6.207 9.314) 11.251 4.417 ( -8.761 -1.454 1.909) 9.084 4.572 ( -1.584 -4.776 0.807) 5.096 4.873 ( -0.531 8.103 10.464) 13.245 4.980 ( 2.466 -1.181 8.408) 8.842 5.118 ( 0.882 14.864 3.957) 15.407 5.544 ( 15.022 -4.708 -2.002) 15.869 5.613 ( 1.909 4.497 2.146) 5.336 5.890 ( 4.452 -9.849 6.005) 12.365 5.910 ( 7.266 4.308 -2.025) 8.687 6.121 ( 13.251 -1.060 0.866) 13.322 6.271 ( 10.554 4.089 -1.926) 11.481 6.685 ( 8.752 9.561 -1.552) 13.055 6.818 ( 6.377 4.649 -2.263) 8.210 6.955 ( -7.405 -9.931 -21.356) 24.688 7.229 ( 0.712 6.222 10.955) 12.619 7.504 ( -3.872 2.071 3.366) 5.533 7.638 ( 14.609 4.303 5.255) 16.111 8.383 ( -6.274 17.506 -5.229) 19.317 9.066 ( -3.961 3.503 -6.420) 8.317 9.330 ( 12.843 -2.950 -0.731) 13.197 9.595 ( -3.342 -3.537 0.388) 4.882 10.059 ( -3.710 -4.669 9.181) 10.948 10.092 ( -11.525 2.091 -3.612) 12.258 10.370 ( 4.627 -5.544 -2.594) 7.673 10.498 ( 0.209 0.628 7.126) 7.157 10.950 ( -11.611 3.326 -0.749) 12.101 11.254 ( 5.086 -5.682 0.590) 7.649 11.561 ( -10.588 -4.007 -5.519) 12.594 12.115 ( -2.629 -3.451 -3.160) 5.367 13.479 ( -10.858 -6.507 0.962) 12.695 13.732 ( -3.029 -7.131 -3.302) 8.422 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( 17.766 16.526 -7.600) 25.426 2.225 ( 14.122 18.587 -8.533) 24.854 2.870 ( 16.183 21.135 -19.412) 32.945 3.326 ( 18.842 3.701 -10.970) 22.115 4.012 ( -6.714 -5.406 0.451) 8.632 4.352 ( -2.869 -1.551 0.648) 3.325 4.671 ( -8.521 6.355 5.155) 11.814 4.835 ( -0.258 9.701 -1.371) 9.801 4.897 ( -3.834 -8.364 2.851) 9.633 5.571 ( 5.685 5.463 6.164) 10.007 5.713 ( 0.605 4.386 2.830) 5.254 5.763 ( 8.028 14.337 9.261) 18.862 5.881 ( 6.575 -1.617 2.811) 7.331 6.102 ( 3.094 2.346 -7.259) 8.232 6.221 ( 11.676 -4.284 11.414) 16.881 6.617 ( -1.217 -3.410 -13.148) 13.637 6.744 ( 0.109 9.792 1.860) 9.968 7.029 ( 4.002 3.434 4.692) 7.059 7.041 ( 8.098 3.544 -2.131) 9.093 7.235 ( 11.939 0.142 -5.070) 12.972 7.977 ( 16.245 22.052 1.667) 27.440 8.180 ( 15.845 12.893 5.531) 21.164 8.659 ( -2.864 16.582 -3.205) 17.130 9.059 ( -8.763 5.924 3.273) 11.072 9.199 ( -13.593 -1.161 2.587) 13.886 9.671 ( 6.816 -7.650 2.512) 10.549 9.845 ( -0.757 -6.308 -0.409) 6.366 9.920 ( -0.789 0.987 -10.002) 10.081 10.349 ( 6.038 -6.462 -2.747) 9.260 10.520 ( -0.075 1.314 7.066) 7.188 10.769 ( -13.146 4.140 -0.752) 13.803 11.132 ( -9.798 -5.905 0.202) 11.442 11.253 ( 0.840 -11.266 -3.488) 11.823 11.900 ( -5.385 -10.392 -4.259) 12.455 13.107 ( -7.685 -9.818 3.754) 13.021 13.484 ( -4.795 -9.005 -1.523) 10.316 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( 13.161 10.185 -3.584) 17.024 2.785 ( 9.218 13.285 -2.959) 16.439 3.432 ( 2.625 6.344 -9.624) 11.822 3.596 ( 11.694 3.727 -10.993) 16.477 3.830 ( -5.434 -1.458 -10.032) 11.501 4.094 ( -10.897 -10.657 3.688) 15.682 4.403 ( -2.783 -2.093 -4.141) 5.411 4.668 ( -1.067 -8.991 -0.498) 9.068 5.353 ( 6.341 18.638 1.991) 19.788 5.649 ( -1.722 -3.186 9.833) 10.479 5.746 ( -5.254 9.316 4.966) 11.792 5.934 ( -0.146 -0.004 -1.860) 1.866 6.000 ( -5.297 7.896 2.407) 9.808 6.317 ( 4.073 -1.469 15.498) 16.092 6.398 ( 7.171 4.248 3.283) 8.958 6.701 ( -11.461 9.304 -1.161) 14.808 6.902 ( 5.460 11.991 -0.369) 13.180 7.055 ( 10.525 8.674 -3.736) 14.141 7.395 ( 15.746 -6.196 -8.465) 18.920 7.776 ( 19.564 12.585 -4.103) 23.621 8.405 ( -17.404 3.431 7.583) 19.291 8.657 ( 1.918 6.042 4.300) 7.660 8.700 ( -1.567 -5.804 7.301) 9.458 9.136 ( 12.459 17.305 -3.130) 21.552 9.148 ( -8.158 9.415 3.801) 13.025 9.525 ( -7.286 8.070 -3.621) 11.459 9.702 ( -5.961 4.138 -8.976) 11.542 10.199 ( 21.290 -7.908 -2.926) 22.899 10.365 ( 3.834 -3.277 -1.091) 5.160 10.527 ( -3.081 1.086 5.799) 6.656 10.613 ( -5.561 1.449 -0.022) 5.747 10.740 ( -13.801 -1.697 -3.800) 14.415 11.053 ( 5.211 -17.353 3.414) 18.437 11.449 ( -5.714 -20.823 -5.640) 22.317 12.851 ( -0.848 -4.668 3.197) 5.721 13.182 ( -4.543 -10.178 -0.431) 11.154 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.969 ( -1.988 1.988 0.083) 2.812 3.095 ( 3.507 -3.507 -4.048) 6.402 3.510 ( -3.466 3.466 -1.372) 5.091 3.613 ( -0.871 0.871 -1.224) 1.736 3.780 ( 0.230 -0.230 -15.201) 15.204 3.938 ( 5.022 -5.022 -16.238) 17.723 4.390 ( -1.094 1.094 3.927) 4.220 4.513 ( 4.415 -4.415 -2.731) 6.815 5.552 ( -3.341 3.341 5.002) 6.881 5.621 ( -0.207 0.207 4.701) 4.710 5.801 ( -9.061 9.061 7.357) 14.775 5.964 ( 0.183 -0.183 -1.648) 1.668 6.048 ( -7.476 7.476 10.144) 14.652 6.330 ( 1.355 -1.355 15.541) 15.659 6.474 ( -11.187 11.187 -6.222) 17.000 6.624 ( -1.567 1.567 -2.954) 3.693 7.098 ( -0.592 0.592 1.140) 1.415 7.500 ( 13.209 -13.209 -15.291) 24.141 7.744 ( -7.160 7.160 3.760) 10.801 7.769 ( -6.325 6.325 2.554) 9.302 8.353 ( -0.435 0.435 4.724) 4.764 8.379 ( 0.689 -0.689 0.873) 1.309 8.819 ( -2.533 2.533 9.220) 9.891 8.976 ( 4.037 -4.037 4.721) 7.408 9.624 ( -18.327 18.327 -6.949) 26.834 9.643 ( -10.072 10.072 -10.774) 17.860 9.875 ( -1.971 1.971 1.392) 3.115 10.099 ( -1.155 1.155 -6.808) 7.001 10.373 ( 0.081 -0.081 5.226) 5.227 10.562 ( -1.710 1.710 -0.175) 2.425 10.616 ( 3.641 -3.641 0.286) 5.158 10.647 ( 3.910 -3.910 -0.528) 5.554 10.810 ( 11.889 -11.889 4.273) 17.348 11.073 ( 15.778 -15.778 -5.914) 23.083 12.861 ( 0.316 -0.316 3.734) 3.760 12.960 ( 4.817 -4.817 -1.021) 6.888 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 21.647 -0.000) 21.647 0.568 ( 0.000 27.761 -0.000) 27.761 0.972 ( 0.000 29.614 -0.000) 29.614 1.174 ( 0.000 55.879 -0.000) 55.879 4.117 ( 0.000 4.331 -0.000) 4.331 4.782 ( -0.000 -5.649 0.000) 5.649 4.799 ( 0.000 0.448 -0.000) 0.448 4.829 ( -0.000 -10.877 0.000) 10.877 4.971 ( -0.000 -1.445 0.000) 1.445 5.052 ( 0.000 2.173 -0.000) 2.173 5.189 ( 0.000 15.370 -0.000) 15.370 5.454 ( 0.000 15.769 -0.000) 15.769 5.520 ( 0.000 2.227 -0.000) 2.227 5.934 ( -0.000 -0.654 0.000) 0.654 6.077 ( 0.000 10.121 -0.000) 10.121 6.297 ( -0.000 -5.403 0.000) 5.403 6.462 ( 0.000 1.275 -0.000) 1.275 6.472 ( 0.000 9.146 -0.000) 9.146 6.736 ( 0.000 3.819 -0.000) 3.819 7.277 ( -0.000 -2.257 0.000) 2.257 7.393 ( 0.000 8.879 -0.000) 8.879 7.796 ( -0.000 -7.173 0.000) 7.173 8.198 ( -0.000 -4.349 0.000) 4.349 8.998 ( -0.000 -1.401 0.000) 1.401 9.016 ( 0.000 11.423 -0.000) 11.423 9.758 ( -0.000 -3.483 0.000) 3.483 10.237 ( -0.000 -6.872 0.000) 6.872 10.333 ( 0.000 2.434 -0.000) 2.434 10.375 ( -0.000 -5.758 0.000) 5.758 10.566 ( -0.000 -0.011 0.000) 0.011 11.095 ( -0.000 -6.561 0.000) 6.561 11.210 ( 0.000 4.244 -0.000) 4.244 11.731 ( -0.000 -6.378 0.000) 6.378 12.159 ( -0.000 -1.495 0.000) 1.495 13.677 ( -0.000 -1.987 0.000) 1.987 13.809 ( -0.000 -3.000 0.000) 3.000 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 11.962 25.025 0.000) 27.737 1.291 ( 30.160 14.712 0.000) 33.557 1.794 ( 19.199 25.082 0.000) 31.586 2.356 ( 9.899 44.048 -0.000) 45.147 4.289 ( 13.988 -2.850 0.000) 14.275 4.436 ( -9.583 -12.514 -0.000) 15.762 4.576 ( -4.942 -1.835 -0.000) 5.271 4.950 ( 0.824 -5.043 0.000) 5.109 5.128 ( 16.611 9.332 0.000) 19.053 5.130 ( 5.864 -2.443 0.000) 6.352 5.500 ( -5.575 22.112 -0.000) 22.804 5.632 ( 4.904 0.190 0.000) 4.907 5.896 ( 6.689 5.024 0.000) 8.366 5.964 ( -15.362 3.675 -0.000) 15.796 6.162 ( 11.508 15.376 0.000) 19.205 6.347 ( -9.800 5.285 -0.000) 11.134 6.411 ( -1.847 3.449 -0.000) 3.912 6.675 ( 6.311 9.847 0.000) 11.696 6.956 ( 6.723 5.516 0.000) 8.696 7.375 ( 12.325 3.406 0.000) 12.787 7.520 ( -6.327 -11.851 -0.000) 13.435 7.689 ( 5.311 16.046 -0.000) 16.902 8.327 ( 19.076 -6.319 0.000) 20.095 8.996 ( 4.588 -2.416 0.000) 5.185 9.320 ( -2.706 20.648 -0.000) 20.825 9.599 ( -4.053 -8.602 -0.000) 9.509 10.054 ( 1.758 -12.798 0.000) 12.919 10.158 ( -6.250 -8.159 -0.000) 10.278 10.345 ( -5.689 4.811 -0.000) 7.450 10.570 ( 0.417 0.137 0.000) 0.439 10.942 ( 3.458 -11.734 0.000) 12.233 11.262 ( -5.836 6.399 -0.000) 8.660 11.505 ( -3.318 -11.975 0.000) 12.426 12.083 ( -3.611 -2.945 -0.000) 4.660 13.496 ( -9.770 -4.490 -0.000) 10.752 13.689 ( -3.467 -5.126 -0.000) 6.189 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 13.851 22.437 0.000) 26.368 2.142 ( 23.795 12.840 0.000) 27.038 2.671 ( 20.365 18.752 0.000) 27.683 3.217 ( 6.237 20.319 -0.000) 21.254 4.016 ( -8.477 -9.359 -0.000) 12.627 4.355 ( 0.351 -2.446 0.000) 2.471 4.760 ( -3.811 -15.921 0.000) 16.370 4.786 ( 19.651 5.627 0.000) 20.441 4.923 ( -11.628 -6.693 -0.000) 13.417 5.660 ( 4.972 6.160 0.000) 7.916 5.714 ( 4.968 4.147 0.000) 6.471 5.872 ( 19.528 4.257 0.000) 19.987 5.932 ( -0.373 1.023 -0.000) 1.089 5.987 ( 0.349 8.505 -0.000) 8.512 6.394 ( -4.498 19.747 -0.000) 20.252 6.398 ( -2.143 2.605 -0.000) 3.373 6.819 ( 7.402 -9.437 0.000) 11.994 6.948 ( 14.912 24.053 0.000) 28.301 7.130 ( -6.402 -9.983 -0.000) 11.859 7.185 ( -1.619 10.445 -0.000) 10.570 8.000 ( 23.115 18.179 0.000) 29.407 8.234 ( 13.142 15.491 0.000) 20.315 8.611 ( 15.744 -3.418 0.000) 16.111 9.101 ( 16.155 -7.041 0.000) 17.623 9.228 ( -8.779 -14.177 -0.000) 16.675 9.747 ( -5.032 27.661 -0.000) 28.115 9.749 ( -4.820 -14.158 0.000) 14.956 9.849 ( -4.814 -9.609 -0.000) 10.747 10.326 ( -6.700 6.563 -0.000) 9.378 10.590 ( 0.914 0.357 0.000) 0.982 10.760 ( 4.487 -13.636 0.000) 14.355 11.125 ( -5.220 -15.820 0.000) 16.659 11.228 ( -11.002 7.130 -0.000) 13.110 11.857 ( -10.764 -5.669 -0.000) 12.166 13.149 ( -12.188 -5.266 -0.000) 13.277 13.464 ( -6.843 -6.098 -0.000) 9.166 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 10.250 16.933 0.000) 19.793 2.753 ( 12.241 9.810 0.000) 15.687 3.304 ( 12.629 5.826 0.000) 13.908 3.516 ( 1.492 8.715 -0.000) 8.842 3.721 ( -4.836 -5.839 -0.000) 7.581 4.139 ( -13.902 -17.033 -0.000) 21.987 4.350 ( -0.551 2.386 -0.000) 2.449 4.667 ( -8.134 -2.629 -0.000) 8.549 5.381 ( 20.750 6.777 0.000) 21.828 5.733 ( -0.741 0.623 -0.000) 0.968 5.803 ( -0.789 -6.856 0.000) 6.901 5.932 ( 2.485 2.383 0.000) 3.443 6.002 ( 14.214 -6.344 0.000) 15.565 6.438 ( 3.308 -1.772 0.000) 3.753 6.498 ( 3.537 8.613 0.000) 9.311 6.672 ( 5.521 -16.783 0.000) 17.667 6.888 ( 16.474 10.102 0.000) 19.325 7.027 ( 2.016 16.964 -0.000) 17.083 7.305 ( -7.687 10.105 -0.000) 12.697 7.737 ( 14.330 21.442 0.000) 25.790 8.478 ( 1.228 -18.555 0.000) 18.596 8.713 ( -0.832 -1.997 -0.000) 2.163 8.795 ( 5.124 2.117 0.000) 5.544 9.027 ( 18.063 17.034 0.000) 24.828 9.344 ( -9.309 -8.874 -0.000) 12.861 9.361 ( 26.770 -13.191 0.000) 29.843 9.622 ( 3.235 -5.693 0.000) 6.548 10.163 ( -10.483 23.524 -0.000) 25.754 10.369 ( -2.783 7.638 -0.000) 8.129 10.592 ( 3.546 -9.553 0.000) 10.190 10.605 ( -0.925 -0.765 -0.000) 1.200 10.693 ( -1.171 -15.091 0.000) 15.136 11.101 ( -15.982 7.549 -0.000) 17.676 11.381 ( -21.779 -7.149 -0.000) 22.922 12.886 ( -6.179 0.243 -0.000) 6.184 13.177 ( -8.810 -5.482 -0.000) 10.376 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.007 ( -2.366 2.335 0.000) 3.324 3.007 ( -2.335 2.366 0.000) 3.324 3.530 ( 0.987 -8.699 0.000) 8.754 3.530 ( 8.699 -0.987 0.000) 8.754 3.718 ( -6.527 2.054 -0.000) 6.842 3.718 ( -2.054 6.527 0.000) 6.842 4.456 ( -5.167 -1.902 -0.000) 5.506 4.456 ( 1.902 5.167 0.000) 5.506 5.644 ( 2.665 -5.937 0.000) 6.508 5.644 ( 5.937 -2.665 0.000) 6.508 5.900 ( -5.465 -1.827 -0.000) 5.763 5.900 ( 1.827 5.465 0.000) 5.763 6.283 ( 10.150 -19.188 0.000) 21.707 6.283 ( 19.188 -10.150 0.000) 21.707 6.541 ( 2.492 -2.507 0.000) 3.535 6.541 ( 2.507 -2.492 0.000) 3.535 7.234 ( -11.995 7.877 0.000) 14.351 7.234 ( -7.877 11.996 0.000) 14.351 7.784 ( -13.391 -26.571 -0.000) 29.754 7.784 ( 26.571 13.391 0.000) 29.754 8.393 ( -14.442 -12.389 -0.000) 19.028 8.393 ( 12.389 14.442 0.000) 19.028 8.995 ( -6.346 -3.742 -0.000) 7.367 8.995 ( 3.742 6.346 0.000) 7.367 9.515 ( 15.495 -17.870 0.000) 23.653 9.515 ( 17.870 -15.495 0.000) 23.653 9.961 ( -12.439 -11.659 0.000) 17.049 9.961 ( 11.659 12.439 0.000) 17.049 10.492 ( 2.147 -2.937 0.000) 3.639 10.492 ( 2.937 -2.147 0.000) 3.639 10.627 ( -8.571 -1.110 -0.000) 8.642 10.627 ( 1.110 8.571 -0.000) 8.642 10.939 ( -14.873 14.872 0.000) 21.033 10.939 ( -14.872 14.873 0.000) 21.033 12.925 ( -6.215 -1.094 -0.000) 6.310 12.925 ( 1.094 6.215 0.000) 6.310 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 0.000 15.514 11.271) 19.176 1.889 ( 0.000 23.187 15.587) 27.939 2.237 ( 0.000 17.034 14.597) 22.433 3.271 ( 0.000 31.457 15.333) 34.995 4.063 ( 0.000 -1.891 3.107) 3.637 4.238 ( -0.000 -12.161 -3.489) 12.651 4.586 ( 0.000 3.014 -0.670) 3.088 4.598 ( -0.000 -12.765 -5.978) 14.095 5.056 ( -0.000 1.743 -7.164) 7.373 5.079 ( -0.000 8.366 -5.976) 10.281 5.636 ( -0.000 5.987 -3.574) 6.972 5.931 ( -0.000 5.332 -4.077) 6.712 5.942 ( 0.000 2.778 3.345) 4.349 6.114 ( 0.000 4.458 3.584) 5.720 6.413 ( -0.000 8.269 -7.721) 11.313 6.439 ( -0.000 -1.880 -12.021) 12.167 6.727 ( 0.000 17.362 6.604) 18.576 6.980 ( 0.000 14.505 0.820) 14.528 6.991 ( 0.000 -1.879 20.504) 20.590 7.303 ( -0.000 -10.834 -0.934) 10.874 7.333 ( -0.000 19.652 -7.098) 20.894 7.909 ( 0.000 15.140 -3.921) 15.640 7.944 ( 0.000 -9.689 5.816) 11.300 8.929 ( 0.000 -6.543 2.048) 6.856 9.332 ( -0.000 -12.044 -6.717) 13.790 9.798 ( 0.000 -13.728 7.497) 15.642 9.847 ( 0.000 17.650 -0.090) 17.650 10.051 ( -0.000 -0.332 -1.249) 1.292 10.477 ( -0.000 -1.964 -7.835) 8.078 10.537 ( 0.000 5.481 2.163) 5.893 10.657 ( -0.000 -11.462 1.502) 11.560 11.250 ( -0.000 -13.900 1.392) 13.970 11.506 ( 0.000 4.547 3.838) 5.950 12.116 ( 0.000 -1.511 3.716) 4.011 13.350 ( -0.000 -8.202 -10.261) 13.136 13.750 ( 0.000 -3.724 6.526) 7.514 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 22.540 9.643 6.576) 25.382 2.411 ( 4.811 21.063 5.394) 22.269 2.758 ( 17.827 13.846 7.621) 23.824 3.645 ( -1.852 8.281 14.193) 16.536 3.952 ( -3.800 -8.300 0.359) 9.135 4.169 ( 10.575 -1.602 8.172) 13.460 4.343 ( 1.265 -15.085 -4.761) 15.870 4.807 ( 0.642 10.921 -3.744) 11.562 5.031 ( -4.245 2.824 -2.977) 5.904 5.312 ( 12.408 -0.831 -3.337) 12.876 5.723 ( -2.996 1.443 -2.742) 4.310 5.842 ( -4.163 -0.679 -1.932) 4.639 5.992 ( -3.045 -5.937 1.666) 6.877 6.119 ( 5.897 7.641 -0.968) 9.700 6.323 ( 4.009 -15.308 -5.749) 16.836 6.389 ( -1.420 -5.104 -8.241) 9.797 6.830 ( -7.850 -3.098 8.333) 11.860 7.138 ( -5.597 11.156 -3.416) 12.941 7.242 ( 9.046 14.416 3.525) 17.380 7.465 ( 7.461 16.877 4.646) 19.028 7.877 ( 12.553 11.382 -2.036) 17.067 8.069 ( 21.123 -2.659 2.613) 21.450 8.242 ( 7.585 8.699 -2.871) 11.893 8.787 ( 1.785 -8.935 -6.228) 11.037 9.010 ( -3.372 -12.186 -4.324) 13.363 9.563 ( 1.889 -10.451 15.195) 18.539 9.835 ( -6.288 -3.987 -3.434) 8.200 10.344 ( -1.287 15.812 -1.817) 15.968 10.408 ( 2.986 -3.178 -4.090) 5.979 10.552 ( 1.217 -1.280 -1.470) 2.298 10.604 ( -4.195 7.385 2.100) 8.749 10.891 ( -3.467 -15.198 4.558) 16.241 11.567 ( -6.486 6.870 -0.800) 9.482 12.031 ( -6.821 -0.313 4.602) 8.234 13.147 ( -5.881 -4.806 -10.975) 13.347 13.600 ( -7.508 -2.278 6.338) 10.087 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 22.855 4.594 -0.175) 23.313 2.867 ( 4.903 11.314 -6.732) 14.049 3.384 ( 12.373 10.794 10.252) 19.358 3.681 ( -2.807 -12.665 5.098) 13.938 3.752 ( 1.398 5.997 10.512) 12.183 4.077 ( -1.402 -3.714 5.039) 6.415 4.349 ( 5.687 -1.345 5.184) 7.812 4.778 ( -3.541 -4.725 -5.792) 8.272 5.101 ( 3.451 1.524 3.805) 5.358 5.441 ( 6.740 -9.101 -7.096) 13.365 5.687 ( -0.363 -10.768 0.941) 10.815 5.740 ( 7.245 -3.929 -5.556) 9.940 5.832 ( 0.619 -3.391 -1.412) 3.725 6.130 ( 3.005 -8.524 -4.689) 10.182 6.212 ( 3.851 -10.721 -0.559) 11.405 6.489 ( 5.403 3.040 2.914) 6.850 6.739 ( 12.223 2.636 2.869) 12.829 7.345 ( -5.934 15.554 -11.477) 20.221 7.675 ( 14.952 2.285 -0.351) 15.130 7.829 ( 5.510 4.602 7.385) 10.300 8.002 ( -1.365 -11.964 -1.295) 12.111 8.408 ( 17.136 -10.317 -2.199) 20.122 8.455 ( 10.570 -14.914 -8.496) 20.158 8.727 ( 4.971 11.291 -1.784) 12.466 9.079 ( 10.938 10.699 -2.620) 15.523 9.441 ( 1.692 -5.519 21.211) 21.982 9.593 ( -8.254 -3.789 -0.200) 9.084 10.269 ( -3.234 -16.371 -2.942) 16.945 10.457 ( 1.641 2.550 -3.968) 4.994 10.565 ( 0.408 2.826 0.593) 2.917 10.630 ( -4.447 2.227 1.465) 5.185 10.864 ( -4.578 17.056 0.589) 17.669 11.505 ( -13.293 6.660 -6.247) 16.128 11.834 ( -14.785 4.661 6.276) 16.724 12.986 ( -6.053 2.921 -7.488) 10.062 13.379 ( -11.628 0.489 4.424) 12.451 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( 2.544 -2.544 -10.792) 11.376 3.052 ( 7.678 -7.678 -6.586) 12.700 3.375 ( 2.864 -2.864 5.072) 6.491 3.611 ( -4.438 4.438 15.681) 16.890 3.894 ( -1.723 1.723 8.176) 8.532 4.136 ( -4.507 4.507 17.796) 18.903 4.395 ( -0.295 0.295 -7.798) 7.809 4.602 ( 4.172 -4.172 2.559) 6.431 5.250 ( 9.255 -9.255 -3.520) 13.554 5.292 ( 9.612 -9.612 -3.630) 14.070 5.598 ( 5.382 -5.382 -2.309) 7.955 5.658 ( 16.895 -16.895 2.279) 24.001 5.876 ( 0.122 -0.122 -4.387) 4.391 6.071 ( 5.336 -5.336 -11.823) 14.026 6.169 ( 3.781 -3.781 7.392) 9.123 6.488 ( 3.793 -3.793 8.034) 9.660 7.263 ( 2.757 -2.757 -9.274) 10.061 7.362 ( 9.316 -9.316 -2.553) 13.420 7.532 ( -2.693 2.693 -8.722) 9.517 7.933 ( -1.855 1.855 7.724) 8.158 8.086 ( 14.047 -14.047 -0.960) 19.888 8.214 ( 1.709 -1.709 -4.930) 5.490 8.488 ( 17.682 -17.682 -7.191) 26.019 9.167 ( -5.079 5.079 0.650) 7.212 9.174 ( -1.802 1.802 -1.163) 2.801 9.380 ( 2.147 -2.147 22.773) 22.974 9.659 ( 5.682 -5.682 -4.106) 9.023 9.839 ( 6.714 -6.714 4.505) 10.510 10.498 ( -2.904 2.904 -3.850) 5.630 10.566 ( -1.072 1.072 -1.267) 1.976 10.844 ( -5.141 5.141 -0.476) 7.286 10.860 ( -6.328 6.328 0.838) 8.988 11.401 ( -14.009 14.009 -8.704) 21.639 11.718 ( -13.992 13.992 6.461) 20.816 12.995 ( -6.290 6.290 -6.484) 11.008 13.220 ( -7.447 7.447 4.132) 11.313 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 0.000 -1.248 1.767) 2.163 2.631 ( -0.000 2.148 -7.748) 8.040 2.710 ( -0.000 3.268 -4.865) 5.860 3.874 ( 0.000 -2.616 8.230) 8.636 4.092 ( 0.000 -5.345 3.990) 6.670 4.166 ( 0.000 3.516 16.432) 16.804 4.321 ( 0.000 3.108 10.792) 11.231 4.621 ( -0.000 -6.155 -20.408) 21.316 5.058 ( -0.000 -3.538 -4.687) 5.872 5.077 ( -0.000 -3.946 -4.601) 6.062 5.580 ( -0.000 -14.436 1.521) 14.516 5.844 ( 0.000 -6.345 4.569) 7.819 5.952 ( 0.000 5.334 0.824) 5.398 6.015 ( -0.000 -1.427 0.377) 1.476 6.185 ( 0.000 9.097 -2.283) 9.379 6.212 ( 0.000 -8.011 4.094) 8.997 7.074 ( -0.000 -11.665 2.285) 11.886 7.099 ( 0.000 -4.089 11.253) 11.973 7.461 ( -0.000 12.208 -9.023) 15.181 7.514 ( -0.000 -6.728 1.880) 6.986 7.652 ( -0.000 -5.838 -13.650) 14.846 8.001 ( -0.000 6.341 -4.829) 7.971 8.136 ( -0.000 -11.182 -0.317) 11.186 8.645 ( 0.000 11.744 0.325) 11.749 8.899 ( 0.000 6.485 0.620) 6.514 9.758 ( 0.000 -1.198 15.433) 15.479 9.801 ( -0.000 -2.029 -0.028) 2.029 10.243 ( -0.000 3.972 -7.144) 8.174 10.331 ( -0.000 -12.237 -0.211) 12.239 10.528 ( 0.000 3.760 -0.643) 3.815 10.757 ( -0.000 -3.440 -1.208) 3.646 11.006 ( 0.000 14.458 0.805) 14.480 11.693 ( -0.000 2.517 -3.747) 4.514 12.218 ( 0.000 1.745 2.068) 2.706 12.990 ( -0.000 3.786 -4.976) 6.253 13.763 ( 0.000 0.812 3.105) 3.209 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 19.887 -5.487 -7.266) 21.872 2.578 ( 2.389 -8.746 -17.330) 19.559 3.030 ( 24.075 -0.229 -10.066) 26.096 3.678 ( -7.499 -8.642 7.053) 13.441 4.143 ( 8.904 -0.639 15.037) 17.487 4.210 ( -1.305 5.860 14.188) 15.406 4.355 ( -3.211 -12.254 -24.517) 27.596 4.530 ( 6.487 5.453 13.730) 16.134 4.837 ( 2.953 -17.814 -6.374) 19.149 5.059 ( 10.148 -11.554 -1.857) 15.490 5.319 ( 0.499 -5.858 10.635) 12.151 5.647 ( -3.563 -8.524 7.169) 11.694 5.872 ( -2.692 -11.411 5.010) 12.750 5.964 ( -5.977 4.841 -0.124) 7.693 6.173 ( -0.022 1.855 1.473) 2.369 6.462 ( 8.881 6.397 -3.043) 11.360 6.712 ( -3.825 -8.187 8.583) 12.463 7.091 ( 9.865 -14.363 0.890) 17.447 7.419 ( 9.005 -14.713 -7.177) 18.683 7.490 ( 13.818 -13.803 -7.978) 21.098 7.581 ( -3.724 1.211 -11.015) 11.691 7.846 ( -2.434 -9.922 -4.443) 11.141 8.361 ( 9.122 11.551 -0.554) 14.728 9.003 ( 1.819 17.224 -0.495) 17.327 9.115 ( 2.097 10.620 1.422) 10.918 9.690 ( -5.273 -2.895 1.718) 6.257 9.767 ( 1.043 0.026 19.650) 19.678 9.990 ( -2.563 -15.425 1.672) 15.726 10.361 ( 1.851 3.873 -7.708) 8.823 10.640 ( -3.663 -1.851 -3.532) 5.415 10.729 ( 2.609 10.596 -0.762) 10.939 11.213 ( -4.070 6.284 0.680) 7.517 11.702 ( -6.543 6.271 -8.501) 12.426 12.198 ( -5.193 2.527 -0.622) 5.809 13.141 ( -3.640 14.204 -2.443) 14.866 13.711 ( -8.811 2.932 2.443) 9.602 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 14.758 -14.758 -14.081) 25.177 2.363 ( 10.587 -10.587 -16.832) 22.527 3.433 ( 17.399 -17.399 -19.423) 31.348 3.444 ( 0.738 -0.738 6.184) 6.271 4.089 ( 6.879 -6.879 -14.786) 17.699 4.209 ( -2.845 2.845 19.642) 20.049 4.351 ( 5.538 -5.538 11.522) 13.931 4.582 ( 10.920 -10.920 6.145) 16.621 4.709 ( -0.288 0.288 2.859) 2.888 5.092 ( 11.667 -11.667 6.269) 17.651 5.292 ( -0.710 0.710 9.351) 9.405 5.459 ( 3.973 -3.973 6.479) 8.576 5.674 ( 5.816 -5.816 1.695) 8.398 5.946 ( -5.818 5.818 -1.360) 8.340 6.184 ( 1.273 -1.273 -0.512) 1.872 6.546 ( 1.987 -1.987 6.463) 7.047 6.764 ( 12.071 -12.071 -2.290) 17.224 6.954 ( 7.050 -7.050 -5.495) 11.384 7.373 ( 10.199 -10.199 -17.650) 22.794 7.468 ( 9.459 -9.459 5.455) 14.447 7.528 ( 19.387 -19.387 4.241) 27.744 7.751 ( -9.645 9.645 -17.578) 22.249 8.598 ( -2.892 2.892 5.744) 7.052 9.259 ( -4.310 4.310 -4.441) 7.542 9.376 ( -2.431 2.431 -1.443) 3.729 9.494 ( 0.467 -0.467 0.265) 0.711 9.696 ( 0.187 -0.187 6.778) 6.783 9.816 ( 2.228 -2.228 21.727) 21.954 10.481 ( -1.335 1.335 -6.507) 6.776 10.497 ( -0.128 0.128 -6.773) 6.776 11.026 ( -4.253 4.253 -0.946) 6.089 11.091 ( -3.608 3.608 0.924) 5.186 11.707 ( -9.064 9.064 -8.966) 15.643 12.162 ( -5.007 5.007 -1.318) 7.202 13.318 ( -13.227 13.227 -2.118) 18.825 13.591 ( -7.181 7.181 1.188) 10.225 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( -10.893 18.803 9.398) 23.675 2.428 ( -13.233 11.532 12.165) 21.356 3.286 ( -9.908 23.414 21.624) 33.377 3.544 ( -11.908 -3.367 7.647) 14.547 4.037 ( -2.037 1.105 6.056) 6.484 4.303 ( 5.031 -5.410 -5.738) 9.354 4.573 ( 8.353 7.521 -6.443) 12.955 4.807 ( 1.053 -0.687 -7.022) 7.133 4.854 ( -10.549 8.300 2.168) 13.596 5.457 ( -5.987 4.600 -5.871) 9.564 5.522 ( -3.414 12.883 -13.863) 19.230 5.665 ( -3.028 0.432 -3.422) 4.590 5.838 ( -4.626 -3.045 -1.561) 5.754 5.969 ( -9.098 -5.749 -12.472) 16.474 6.205 ( -2.131 3.513 2.508) 4.814 6.656 ( 3.933 10.115 -1.603) 10.970 6.851 ( 1.282 0.753 -4.652) 4.884 7.019 ( 3.895 -4.036 16.500) 17.427 7.158 ( -16.514 3.978 8.410) 18.954 7.373 ( -15.109 6.524 9.511) 19.008 7.951 ( -14.366 19.419 -1.354) 24.193 8.044 ( -17.461 13.694 -8.123) 23.630 8.646 ( 3.992 10.997 -5.555) 12.951 9.034 ( 10.134 0.676 1.081) 10.214 9.167 ( 13.514 4.748 -0.037) 14.324 9.613 ( -2.491 -6.745 -3.603) 8.042 9.850 ( -6.576 -6.413 -0.572) 9.203 10.074 ( -0.673 2.945 2.818) 4.131 10.354 ( 0.465 1.461 -5.716) 5.919 10.444 ( -4.129 -5.322 5.426) 8.649 10.783 ( 12.860 3.749 0.729) 13.415 11.111 ( 3.806 -7.632 -1.508) 8.661 11.360 ( 6.288 -11.199 7.246) 14.747 11.991 ( 5.282 -9.961 4.558) 12.161 13.040 ( 11.160 -7.124 -2.529) 13.479 13.503 ( 3.510 -11.286 0.229) 11.822 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -0.000 -12.630 -17.854) 21.870 1.860 ( -0.000 -20.235 -21.853) 29.782 2.329 ( -0.000 -13.021 -24.010) 27.314 3.054 ( -0.000 -29.447 -38.134) 48.180 3.981 ( 0.000 -6.806 8.324) 10.752 4.259 ( 0.000 2.187 13.807) 13.979 4.468 ( 0.000 -14.101 14.727) 20.389 4.621 ( 0.000 7.691 4.576) 8.949 4.852 ( 0.000 9.028 8.210) 12.203 4.881 ( 0.000 -0.735 4.226) 4.290 5.446 ( 0.000 -0.838 8.023) 8.067 5.604 ( 0.000 -14.902 4.567) 15.587 5.829 ( 0.000 -9.825 9.824) 13.894 5.971 ( -0.000 -3.850 -6.069) 7.187 6.207 ( -0.000 -12.087 -12.566) 17.436 6.386 ( 0.000 2.473 7.676) 8.065 6.442 ( -0.000 -14.442 -1.905) 14.567 6.681 ( -0.000 -20.941 0.411) 20.945 6.951 ( 0.000 -2.114 4.004) 4.528 7.343 ( 0.000 3.221 11.311) 11.761 7.414 ( 0.000 -11.689 7.208) 13.733 7.772 ( -0.000 15.259 -26.344) 30.444 8.311 ( -0.000 10.080 -10.171) 14.319 9.177 ( -0.000 7.548 -6.889) 10.219 9.350 ( 0.000 1.385 2.387) 2.759 9.625 ( -0.000 -5.967 -0.416) 5.981 9.899 ( 0.000 -5.795 10.126) 11.667 10.094 ( 0.000 7.266 6.295) 9.613 10.340 ( 0.000 1.354 3.090) 3.374 10.509 ( -0.000 -4.291 -5.193) 6.737 10.931 ( 0.000 11.592 -1.059) 11.640 11.303 ( -0.000 -2.768 0.384) 2.795 11.745 ( -0.000 8.378 -8.583) 11.994 12.215 ( -0.000 0.811 -3.407) 3.502 13.519 ( 0.000 17.756 -0.469) 17.763 13.893 ( -0.000 3.876 -1.593) 4.191 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 14.978 -14.978 -19.429) 28.743 1.464 ( 14.956 -14.956 -20.681) 29.581 2.217 ( 16.726 -16.726 -29.729) 37.991 2.707 ( 12.383 -12.383 -50.191) 53.158 3.885 ( 4.670 -4.670 15.116) 16.496 4.270 ( 5.668 -5.668 16.600) 18.434 4.316 ( 7.120 -7.120 20.125) 22.504 4.718 ( -7.409 7.409 6.869) 12.529 4.874 ( -1.780 1.780 1.379) 2.871 5.098 ( -1.120 1.120 6.550) 6.739 5.354 ( 5.429 -5.429 2.650) 8.122 5.546 ( -0.600 0.600 10.999) 11.031 5.570 ( 3.019 -3.019 5.254) 6.770 5.936 ( 7.644 -7.644 -3.701) 11.426 5.983 ( 4.724 -4.724 -14.404) 15.878 6.238 ( 2.842 -2.842 -9.243) 10.079 6.452 ( 10.607 -10.607 0.121) 15.002 6.489 ( 6.145 -6.145 10.791) 13.855 7.031 ( 2.543 -2.543 6.768) 7.664 7.168 ( 9.241 -9.241 8.210) 15.433 7.431 ( -1.765 1.765 16.486) 16.674 7.920 ( -18.949 18.949 -28.304) 38.978 8.558 ( 1.559 -1.559 -8.168) 8.460 9.264 ( 1.479 -1.479 -8.870) 9.113 9.297 ( -1.146 1.146 -8.172) 8.331 9.590 ( -2.134 2.134 5.588) 6.351 9.781 ( 5.821 -5.821 12.391) 14.876 10.190 ( -1.398 1.398 15.324) 15.451 10.391 ( -0.766 0.766 -5.691) 5.793 10.410 ( -0.152 0.152 -3.370) 3.376 11.143 ( -2.322 2.322 -1.209) 3.499 11.180 ( -0.755 0.755 -0.560) 1.205 11.838 ( -4.834 4.834 -7.024) 9.802 12.216 ( -1.090 1.090 -2.977) 3.352 13.812 ( -3.733 3.733 -1.620) 5.523 13.853 ( -14.083 14.083 -3.662) 20.251 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( 6.633 20.605 -3.468) 21.922 2.643 ( 7.940 7.839 -5.119) 12.276 3.433 ( 5.267 24.243 -12.103) 27.604 3.756 ( 8.899 -7.394 -3.311) 12.034 4.029 ( -5.091 0.532 -11.177) 12.294 4.158 ( -6.206 -5.481 6.005) 10.228 4.456 ( -1.753 1.343 -0.497) 2.264 4.779 ( -1.919 5.092 3.379) 6.405 5.082 ( 9.688 6.125 -6.290) 13.074 5.471 ( -4.177 2.516 2.977) 5.713 5.519 ( -0.241 3.958 13.210) 13.793 5.726 ( 2.885 -0.092 0.144) 2.890 5.934 ( -3.680 2.230 7.939) 9.031 6.150 ( 10.572 -1.225 7.879) 13.241 6.276 ( 4.418 4.466 -2.133) 6.634 6.453 ( -12.552 10.515 -1.243) 16.422 6.832 ( -1.288 -2.061 0.082) 2.432 7.002 ( 3.181 0.377 -3.430) 4.693 7.534 ( 16.638 7.766 -7.502) 19.835 7.719 ( 15.566 7.227 -6.568) 18.376 8.087 ( -2.549 7.340 3.943) 8.713 8.351 ( 8.827 14.892 4.820) 17.970 8.596 ( 1.484 14.444 4.842) 15.306 8.774 ( -16.299 8.695 2.382) 18.627 8.928 ( -4.612 6.225 -2.586) 8.167 9.600 ( -1.583 -8.598 2.330) 9.047 9.858 ( -2.952 0.168 -7.833) 8.373 10.278 ( 6.177 -0.682 -0.525) 6.237 10.339 ( 3.528 2.008 8.422) 9.349 10.564 ( 7.412 -3.735 -2.407) 8.641 10.579 ( -3.313 -0.323 -2.145) 3.960 10.869 ( -15.848 -4.651 -1.899) 16.625 11.353 ( 2.519 -13.700 -0.743) 13.949 11.908 ( -2.151 -14.232 -3.776) 14.881 12.876 ( -4.397 -4.922 4.180) 7.812 13.450 ( -1.571 -12.929 -1.145) 13.074 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( -3.777 9.430 1.572) 10.279 2.956 ( 3.098 12.583 4.857) 13.839 3.600 ( -7.948 -7.259 -1.695) 10.897 3.781 ( 3.644 -1.962 -9.550) 10.408 3.981 ( 4.071 6.471 -5.851) 9.627 4.237 ( 4.823 3.008 -1.200) 5.809 4.348 ( 0.387 -3.659 -5.546) 6.655 4.719 ( -1.972 -7.750 -1.827) 8.203 5.303 ( -3.732 10.622 0.739) 11.283 5.400 ( -4.529 6.080 5.924) 9.622 5.624 ( -2.358 1.056 -1.581) 3.029 5.831 ( -1.901 4.643 1.451) 5.223 5.877 ( -4.648 4.750 4.429) 7.986 6.092 ( -4.977 2.630 3.779) 6.780 6.387 ( -7.085 4.881 -1.657) 8.761 6.641 ( 1.509 4.307 -3.381) 5.679 6.941 ( 3.926 9.715 4.659) 11.467 7.237 ( 4.955 14.666 3.552) 15.883 7.778 ( -22.994 -1.111 9.246) 24.808 7.956 ( 8.006 -2.294 -6.995) 10.876 8.045 ( 4.198 9.258 0.366) 10.172 8.430 ( -9.908 -0.637 -0.909) 9.970 8.638 ( 0.903 5.043 1.062) 5.232 8.991 ( 3.537 5.811 0.315) 6.811 9.315 ( -8.764 16.366 0.154) 18.565 9.521 ( 5.910 11.023 -1.671) 12.618 9.810 ( -3.722 0.659 -7.978) 8.829 10.214 ( -13.192 -1.107 -4.909) 14.119 10.370 ( -0.150 -1.267 4.613) 4.786 10.520 ( -0.251 -3.471 3.562) 4.980 10.609 ( 8.384 1.244 -0.696) 8.505 10.787 ( 10.160 -4.108 -0.888) 10.995 11.063 ( 3.654 -18.191 3.958) 18.972 11.559 ( 7.385 -20.484 -2.160) 21.881 12.802 ( 2.840 -1.818 2.808) 4.388 13.174 ( 2.102 -12.242 -1.219) 12.481 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -0.000 -0.000 -28.135) 28.135 0.533 ( -0.000 -0.000 -28.135) 28.135 1.116 ( -0.000 -0.000 -41.044) 41.044 1.239 ( -0.000 -0.000 -65.407) 65.407 3.966 ( 0.000 0.000 8.594) 8.594 4.566 ( 0.000 0.000 19.665) 19.665 4.566 ( 0.000 0.000 19.665) 19.665 4.986 ( 0.000 0.000 1.094) 1.094 5.014 ( 0.000 0.000 1.440) 1.440 5.125 ( -0.000 -0.000 -6.711) 6.711 5.125 ( -0.000 -0.000 -6.711) 6.711 5.418 ( -0.000 -0.000 -15.696) 15.696 5.537 ( -0.000 -0.000 -5.182) 5.182 5.806 ( 0.000 0.000 12.296) 12.296 5.806 ( 0.000 0.000 12.296) 12.296 6.007 ( -0.000 -0.000 -1.958) 1.958 6.385 ( 0.000 0.000 0.295) 0.295 6.385 ( 0.000 0.000 0.295) 0.295 7.177 ( 0.000 0.000 11.170) 11.170 7.177 ( 0.000 0.000 11.170) 11.170 7.777 ( 0.000 0.000 10.176) 10.176 8.329 ( -0.000 -0.000 -8.596) 8.596 8.329 ( -0.000 -0.000 -8.596) 8.596 9.117 ( -0.000 -0.000 -9.766) 9.766 9.117 ( -0.000 -0.000 -9.766) 9.766 9.436 ( 0.000 0.000 2.040) 2.040 9.748 ( 0.000 0.000 4.544) 4.544 10.334 ( -0.000 -0.000 -2.769) 2.769 10.334 ( -0.000 -0.000 -2.769) 2.769 10.481 ( 0.000 0.000 9.116) 9.116 11.171 ( -0.000 -0.000 -0.807) 0.807 11.171 ( -0.000 -0.000 -0.807) 0.807 11.837 ( -0.000 -0.000 -4.082) 4.082 12.192 ( -0.000 -0.000 -1.641) 1.641 13.854 ( -0.000 -0.000 -1.400) 1.400 14.276 ( 0.000 0.000 1.259) 1.259 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 16.805 16.805 -14.185) 27.677 1.899 ( 18.790 18.790 -7.616) 27.643 2.489 ( 20.924 20.924 -23.269) 37.643 2.878 ( 21.486 21.486 -16.905) 34.772 4.154 ( -6.731 -6.731 7.233) 11.955 4.432 ( -4.231 -4.231 0.223) 5.987 4.609 ( 9.072 9.072 1.888) 12.968 4.904 ( -2.016 -2.016 1.075) 3.047 5.017 ( -0.872 -0.872 14.611) 14.663 5.440 ( 1.676 1.676 -0.542) 2.431 5.494 ( 14.669 14.669 9.340) 22.750 5.678 ( 1.103 1.103 -1.751) 2.345 5.809 ( 4.596 4.596 4.000) 7.632 5.999 ( 3.092 3.092 6.443) 7.787 6.072 ( 2.082 2.082 -3.307) 4.428 6.523 ( 15.361 15.361 -1.562) 21.779 6.707 ( -7.723 -7.723 -27.142) 29.257 6.897 ( 8.259 8.259 -2.835) 12.018 6.943 ( 4.431 4.431 8.647) 10.679 7.226 ( -4.950 -4.950 9.289) 11.631 7.662 ( 12.312 12.312 -0.016) 17.411 7.847 ( 15.253 15.253 6.035) 22.400 8.650 ( 5.884 5.884 -2.946) 8.827 9.192 ( 0.831 0.831 1.623) 2.004 9.280 ( 5.246 5.246 -2.661) 7.882 9.493 ( -4.574 -4.574 -1.677) 6.682 9.934 ( -6.817 -6.817 5.253) 10.978 10.096 ( -5.294 -5.294 -4.510) 8.741 10.268 ( -0.501 -0.501 -3.193) 3.271 10.512 ( 0.674 0.674 6.931) 6.997 10.991 ( -4.055 -4.055 -0.696) 5.777 11.128 ( -2.029 -2.029 0.876) 3.000 11.428 ( -9.059 -9.059 -4.743) 13.661 12.018 ( -5.646 -5.646 -3.738) 8.816 13.295 ( -10.103 -10.103 -0.132) 14.288 13.594 ( -5.960 -5.960 -0.343) 8.435 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 15.638 15.638 -7.300) 23.290 2.570 ( 13.284 13.284 -5.165) 19.483 3.261 ( 15.909 15.909 -19.687) 29.896 3.413 ( 4.581 4.581 -4.321) 7.788 3.916 ( -4.032 -4.032 -6.404) 8.575 4.279 ( -4.995 -4.995 4.597) 8.428 4.572 ( -12.870 -12.870 -4.170) 18.673 4.714 ( -4.078 -4.078 2.110) 6.140 5.144 ( 13.377 13.377 1.461) 18.975 5.700 ( -0.793 -0.793 10.735) 10.793 5.746 ( 7.303 7.303 1.682) 10.464 5.874 ( 2.629 2.629 2.461) 4.459 6.095 ( -0.366 -0.366 -1.713) 1.789 6.148 ( 4.344 4.344 13.267) 14.620 6.221 ( 11.105 11.105 7.759) 17.517 6.668 ( 9.645 9.645 -10.632) 17.294 6.867 ( -1.581 -1.581 4.581) 5.098 7.025 ( 0.571 0.571 -4.459) 4.531 7.141 ( 4.797 4.797 -0.254) 6.789 7.390 ( 16.135 16.135 -7.822) 24.122 8.428 ( 18.512 18.512 4.803) 26.616 8.438 ( 11.392 11.392 6.043) 17.207 8.827 ( -0.890 -0.890 0.821) 1.503 8.953 ( -4.740 -4.740 -1.039) 6.784 9.354 ( -4.634 -4.634 9.485) 11.528 9.633 ( 9.308 9.308 -1.291) 13.227 9.704 ( -2.383 -2.383 -1.727) 3.787 9.904 ( -1.678 -1.678 -13.087) 13.300 10.285 ( 1.382 1.382 -2.946) 3.535 10.540 ( 0.439 0.439 6.586) 6.615 10.805 ( -4.738 -4.738 -0.642) 6.732 10.993 ( -4.645 -4.645 3.045) 7.240 11.017 ( -10.311 -10.311 -4.281) 15.197 11.654 ( -12.541 -12.541 -4.961) 18.417 12.928 ( -6.649 -6.649 2.021) 9.617 13.311 ( -7.594 -7.594 0.317) 10.745 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( 7.394 7.394 -3.834) 11.137 2.962 ( 5.509 5.509 -3.891) 8.708 3.491 ( 2.437 2.437 0.795) 3.536 3.683 ( 0.406 0.406 -11.090) 11.105 3.826 ( -0.053 -0.053 -14.917) 14.917 3.875 ( -6.442 -6.442 -4.782) 10.289 4.389 ( 0.701 0.701 -2.256) 2.464 4.521 ( -4.793 -4.793 1.474) 6.937 5.594 ( -1.022 -1.022 8.552) 8.673 5.595 ( 3.973 3.973 4.599) 7.261 5.866 ( 1.413 1.413 -5.222) 5.592 5.954 ( 0.970 0.970 -0.209) 1.388 6.158 ( 3.280 3.280 13.726) 14.489 6.253 ( -0.228 -0.228 20.917) 20.919 6.508 ( 5.286 5.286 0.050) 7.476 6.720 ( -4.756 -4.756 -0.720) 6.764 7.153 ( 4.644 4.644 -13.652) 15.150 7.248 ( 2.225 2.225 -5.572) 6.399 7.420 ( 19.233 19.233 -1.112) 27.222 8.064 ( 15.083 15.083 -1.216) 21.365 8.235 ( -18.311 -18.311 4.905) 26.356 8.555 ( -6.674 -6.674 4.520) 10.465 8.782 ( 4.416 4.416 7.084) 9.444 9.041 ( -8.071 -8.071 7.458) 13.634 9.574 ( 18.516 18.516 -6.636) 27.013 9.750 ( 5.361 5.361 -1.793) 7.790 9.956 ( 2.921 2.921 -2.003) 4.591 9.973 ( 1.297 1.297 -12.023) 12.163 10.381 ( 3.769 3.769 0.823) 5.394 10.532 ( -0.788 -0.788 6.216) 6.315 10.612 ( -3.956 -3.956 0.291) 5.602 10.724 ( -0.823 -0.823 -3.660) 3.841 10.733 ( -8.253 -8.253 4.758) 12.604 11.034 ( -15.023 -15.023 -6.626) 22.255 12.819 ( 1.427 1.427 1.671) 2.620 13.003 ( -6.753 -6.753 1.019) 9.604 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.000 20.021 -0.000) 20.021 1.142 ( 0.000 28.117 -0.000) 28.117 1.573 ( 0.000 27.357 -0.000) 27.357 2.264 ( 0.000 49.175 -0.000) 49.175 4.130 ( -0.000 -3.335 0.000) 3.335 4.562 ( -0.000 -14.357 0.000) 14.357 4.645 ( -0.000 -6.380 0.000) 6.380 4.884 ( -0.000 -7.622 0.000) 7.622 4.931 ( 0.000 11.009 -0.000) 11.009 5.094 ( 0.000 1.952 -0.000) 1.952 5.570 ( 0.000 3.438 -0.000) 3.438 5.602 ( 0.000 22.714 -0.000) 22.714 5.817 ( 0.000 11.109 -0.000) 11.109 5.991 ( 0.000 14.967 -0.000) 14.967 6.180 ( -0.000 -6.031 0.000) 6.031 6.394 ( 0.000 17.788 -0.000) 17.788 6.497 ( 0.000 2.495 -0.000) 2.495 6.713 ( 0.000 13.219 -0.000) 13.219 6.773 ( -0.000 -0.447 0.000) 0.447 7.235 ( 0.000 0.027 -0.000) 0.027 7.592 ( -0.000 -12.317 0.000) 12.317 7.644 ( 0.000 14.527 -0.000) 14.527 8.068 ( -0.000 -8.039 0.000) 8.039 8.958 ( -0.000 -2.364 0.000) 2.364 9.347 ( 0.000 20.332 -0.000) 20.332 9.640 ( -0.000 -8.336 0.000) 8.336 10.032 ( -0.000 -12.899 0.000) 12.899 10.228 ( -0.000 -7.940 0.000) 7.940 10.407 ( 0.000 4.653 -0.000) 4.653 10.565 ( -0.000 -0.083 0.000) 0.083 10.902 ( -0.000 -11.866 0.000) 11.866 11.324 ( 0.000 6.558 -0.000) 6.558 11.536 ( -0.000 -12.443 0.000) 12.443 12.120 ( -0.000 -2.115 0.000) 2.115 13.616 ( -0.000 -3.969 0.000) 3.969 13.725 ( -0.000 -4.887 0.000) 4.887 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 26.754 13.859 0.000) 30.131 1.805 ( 7.913 26.549 -0.000) 27.703 2.273 ( 16.605 21.358 0.000) 27.054 3.139 ( 1.616 29.421 -0.000) 29.465 4.181 ( -7.026 -11.988 -0.000) 13.895 4.186 ( 13.129 -5.577 0.000) 14.265 4.585 ( 0.646 5.215 -0.000) 5.255 4.743 ( 4.914 -14.917 0.000) 15.706 5.077 ( -4.492 -1.180 -0.000) 4.645 5.322 ( 17.072 5.841 0.000) 18.044 5.680 ( 0.300 3.766 -0.000) 3.777 5.849 ( -5.957 7.384 -0.000) 9.487 5.975 ( 0.593 8.967 -0.000) 8.987 5.976 ( -4.453 -2.853 -0.000) 5.289 6.510 ( -8.625 3.851 -0.000) 9.445 6.520 ( -6.760 13.607 -0.000) 15.193 6.683 ( 10.092 29.522 -0.000) 31.199 6.684 ( 4.671 -8.561 0.000) 9.752 7.141 ( 6.530 11.451 0.000) 13.182 7.251 ( -4.858 -13.325 -0.000) 14.182 7.583 ( 16.034 16.449 0.000) 22.971 8.018 ( 6.995 15.218 0.000) 16.749 8.161 ( 22.642 -8.853 0.000) 24.312 8.936 ( 3.269 -3.184 0.000) 4.563 9.362 ( -4.408 -14.249 0.000) 14.915 9.743 ( 1.888 -16.947 0.000) 17.052 9.814 ( -1.774 26.489 -0.000) 26.548 9.998 ( -6.593 -7.081 -0.000) 9.675 10.462 ( -5.316 6.306 -0.000) 8.248 10.571 ( 0.799 0.012 0.000) 0.799 10.673 ( 3.542 -13.532 0.000) 13.988 11.204 ( -2.558 -16.991 0.000) 17.183 11.409 ( -6.127 7.804 -0.000) 9.922 12.023 ( -5.371 -2.661 -0.000) 5.994 13.398 ( -10.471 -4.994 -0.000) 11.601 13.580 ( -4.073 -5.075 -0.000) 6.508 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 24.028 10.160 0.000) 26.088 2.504 ( 9.151 22.968 0.000) 24.724 3.013 ( 15.829 14.432 0.000) 21.421 3.491 ( 0.292 7.749 -0.000) 7.754 3.836 ( -5.917 -8.487 -0.000) 10.346 4.325 ( 6.071 -1.064 0.000) 6.164 4.363 ( -6.528 -19.371 0.000) 20.441 4.869 ( -10.886 -1.161 -0.000) 10.948 4.951 ( 15.564 9.189 0.000) 18.074 5.653 ( 11.961 -2.388 0.000) 12.197 5.754 ( 3.930 -2.048 0.000) 4.432 5.840 ( -0.286 -3.043 0.000) 3.057 5.900 ( 0.546 -2.140 0.000) 2.209 6.308 ( 11.143 14.357 0.000) 18.174 6.408 ( -0.629 -4.963 0.000) 5.003 6.536 ( 6.418 -15.205 0.000) 16.504 6.685 ( 1.725 0.268 0.000) 1.746 7.083 ( -3.872 14.189 -0.000) 14.707 7.423 ( -3.033 12.311 -0.000) 12.679 7.463 ( 12.309 22.239 0.000) 25.418 8.247 ( 18.316 1.414 0.000) 18.370 8.500 ( 13.411 6.949 0.000) 15.104 8.529 ( 22.962 -2.866 0.000) 23.141 8.961 ( 8.798 -6.038 0.000) 10.671 8.967 ( -4.486 -6.244 -0.000) 7.688 9.420 ( 1.235 -16.338 0.000) 16.385 9.699 ( -9.018 -5.565 -0.000) 10.597 10.312 ( -4.198 25.189 -0.000) 25.536 10.472 ( -6.186 7.181 -0.000) 9.478 10.515 ( 3.656 -8.104 0.000) 8.891 10.605 ( 1.105 2.089 0.000) 2.363 10.748 ( -4.180 -20.277 0.000) 20.704 11.394 ( -11.902 8.896 -0.000) 14.860 11.761 ( -14.696 -3.283 -0.000) 15.058 13.075 ( -11.297 -1.876 -0.000) 11.452 13.357 ( -8.277 -3.926 -0.000) 9.161 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( 10.950 7.932 0.000) 13.521 3.019 ( 1.561 12.078 -0.000) 12.178 3.347 ( 5.939 0.697 0.000) 5.980 3.560 ( -2.643 -11.126 0.000) 11.436 3.722 ( 1.443 9.867 -0.000) 9.972 3.893 ( -8.279 -5.377 -0.000) 9.872 4.413 ( 2.021 3.814 0.000) 4.316 4.617 ( -9.624 -2.708 -0.000) 9.998 5.398 ( 18.335 -3.458 0.000) 18.659 5.619 ( 0.951 -11.307 0.000) 11.347 5.816 ( 12.273 -4.398 0.000) 13.037 5.865 ( 5.827 3.774 0.000) 6.943 5.954 ( 2.899 -1.324 0.000) 3.187 6.152 ( 4.538 -22.843 0.000) 23.290 6.444 ( 5.189 -5.943 0.000) 7.889 6.469 ( 4.521 -7.304 0.000) 8.591 7.148 ( 21.793 13.238 0.000) 25.498 7.424 ( -1.233 18.376 -0.000) 18.418 7.510 ( -10.695 8.812 -0.000) 13.857 7.979 ( -5.782 -26.449 0.000) 27.074 8.097 ( 16.406 11.014 0.000) 19.761 8.556 ( 0.578 -14.436 0.000) 14.448 8.904 ( 4.871 9.557 0.000) 10.726 9.082 ( 22.401 -12.808 0.000) 25.803 9.089 ( 5.891 -8.278 0.000) 10.160 9.290 ( -3.209 -2.353 -0.000) 3.979 9.600 ( 15.762 5.230 0.000) 16.607 10.191 ( -8.214 -20.577 -0.000) 22.156 10.485 ( -1.681 2.951 -0.000) 3.396 10.512 ( -2.366 2.433 -0.000) 3.394 10.596 ( 1.532 10.531 -0.000) 10.641 10.765 ( -4.986 10.181 -0.000) 11.336 11.296 ( -17.064 11.399 -0.000) 20.521 11.345 ( -21.593 4.918 -0.000) 22.146 12.950 ( -4.177 5.825 -0.000) 7.168 13.103 ( -10.037 -1.431 -0.000) 10.138 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 0.000 9.940 9.324) 13.629 2.362 ( 0.000 22.322 6.075) 23.134 2.551 ( 0.000 13.778 4.429) 14.472 3.666 ( 0.000 7.625 14.649) 16.514 4.005 ( -0.000 -9.970 0.623) 9.989 4.040 ( 0.000 -0.028 9.005) 9.005 4.315 ( -0.000 -14.162 -3.370) 14.558 4.810 ( -0.000 15.979 -5.059) 16.760 5.082 ( -0.000 1.286 -6.076) 6.211 5.167 ( -0.000 0.521 -2.571) 2.624 5.759 ( -0.000 4.257 -2.846) 5.121 5.905 ( 0.000 -6.415 3.168) 7.155 6.041 ( 0.000 7.292 -0.332) 7.300 6.049 ( -0.000 -6.068 -0.909) 6.136 6.261 ( -0.000 -16.110 -6.375) 17.325 6.420 ( -0.000 -5.978 -10.710) 12.265 6.983 ( 0.000 -5.713 12.823) 14.038 7.105 ( 0.000 9.946 1.590) 10.073 7.230 ( 0.000 10.976 2.657) 11.293 7.336 ( 0.000 16.862 2.045) 16.985 7.713 ( -0.000 13.639 -5.879) 14.852 7.842 ( 0.000 5.040 2.852) 5.792 8.169 ( 0.000 8.289 -1.787) 8.479 8.769 ( -0.000 -8.374 -6.275) 10.464 9.047 ( -0.000 -13.360 -4.654) 14.147 9.540 ( 0.000 -10.510 15.260) 18.529 9.904 ( -0.000 -3.930 -3.617) 5.341 10.360 ( 0.000 18.103 -0.968) 18.129 10.370 ( -0.000 -5.593 -4.536) 7.201 10.538 ( -0.000 -1.168 -1.485) 1.890 10.650 ( 0.000 6.259 1.806) 6.514 10.929 ( 0.000 -14.051 4.563) 14.773 11.634 ( 0.000 6.770 -0.368) 6.780 12.100 ( 0.000 0.364 4.472) 4.486 13.210 ( -0.000 -5.178 -12.564) 13.589 13.682 ( 0.000 -2.490 7.378) 7.787 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 22.714 4.104 3.834) 23.397 2.791 ( 2.470 14.359 -7.449) 16.364 3.024 ( 18.186 12.013 -0.555) 21.803 3.686 ( 0.202 -4.645 10.265) 11.269 3.807 ( -3.691 -3.670 11.504) 12.627 4.066 ( 2.285 -10.623 2.614) 11.176 4.170 ( 8.747 1.483 11.761) 14.732 4.882 ( -6.821 -2.298 -13.278) 15.103 5.122 ( -1.944 2.007 1.600) 3.219 5.276 ( 8.629 -3.366 -5.103) 10.575 5.647 ( 2.734 -18.765 -5.381) 19.712 5.684 ( -1.157 -10.089 6.943) 12.302 5.895 ( -5.504 0.477 -3.374) 6.474 6.085 ( 2.114 -1.468 -1.007) 2.764 6.175 ( 0.052 -13.889 -4.508) 14.603 6.322 ( 8.139 9.727 -1.263) 12.746 6.686 ( -5.030 -8.081 11.087) 14.613 7.294 ( 16.757 -7.427 1.250) 18.372 7.491 ( -4.729 17.461 -7.039) 19.411 7.654 ( 10.812 -2.546 3.444) 11.629 8.010 ( 3.055 4.367 0.187) 5.333 8.095 ( 6.461 -3.761 -11.817) 13.983 8.260 ( 9.090 -4.238 -1.143) 10.095 8.692 ( 0.444 5.982 -5.932) 8.436 8.937 ( 3.076 5.290 -1.987) 6.434 9.399 ( 1.796 -5.732 22.932) 23.705 9.755 ( -6.053 -3.708 -1.481) 7.251 10.322 ( -1.971 -13.499 -2.734) 13.914 10.406 ( 2.598 2.935 -3.977) 5.584 10.552 ( 0.704 2.066 -0.711) 2.296 10.716 ( -3.288 0.248 1.617) 3.672 10.949 ( -3.235 17.545 1.008) 17.870 11.706 ( -6.359 6.671 -4.714) 10.351 12.066 ( -7.580 3.868 5.116) 9.929 13.104 ( -4.694 1.275 -9.832) 10.970 13.584 ( -7.553 0.934 6.234) 9.838 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( 23.418 1.235 -5.047) 23.987 2.945 ( 1.725 -5.662 -15.570) 16.657 3.403 ( -2.714 -10.260 5.057) 11.757 3.636 ( 7.130 12.217 7.097) 15.826 3.823 ( 5.917 0.125 9.937) 11.566 4.123 ( 7.741 6.172 14.614) 17.652 4.313 ( 3.627 -2.489 6.531) 7.874 4.603 ( -4.614 -14.142 -8.652) 17.209 5.074 ( 4.416 -6.651 0.723) 8.016 5.198 ( 2.749 -11.270 -1.919) 11.758 5.338 ( 11.916 -16.118 -1.270) 20.084 5.521 ( 2.827 -10.457 3.836) 11.491 5.891 ( -1.498 2.882 -3.944) 5.109 5.939 ( 5.431 -12.002 -8.459) 15.656 6.144 ( 0.020 2.772 3.090) 4.152 6.441 ( 0.538 -4.050 9.675) 10.502 6.864 ( 19.622 6.128 -2.343) 20.690 7.354 ( 6.529 -18.904 -5.208) 20.667 7.608 ( 5.921 -10.843 1.078) 12.402 7.717 ( 8.265 -0.742 -4.178) 9.291 7.894 ( 3.404 -6.866 -1.451) 7.800 8.155 ( 10.937 -12.257 -25.549) 30.374 8.301 ( -3.714 5.234 8.771) 10.869 9.062 ( 4.287 16.966 1.597) 17.572 9.270 ( 5.797 5.973 1.633) 8.482 9.362 ( 4.334 -1.163 20.648) 21.130 9.531 ( -6.428 -1.898 0.524) 6.722 9.891 ( -4.787 -17.716 0.701) 18.365 10.527 ( 0.438 2.913 -5.144) 5.928 10.609 ( -3.386 0.511 -1.501) 3.739 10.796 ( 3.294 12.651 0.045) 13.073 11.073 ( -8.526 3.241 0.388) 9.129 11.675 ( -11.677 10.017 -8.902) 17.775 11.984 ( -11.225 8.523 5.426) 15.103 13.125 ( -6.040 10.615 -6.133) 13.666 13.426 ( -11.562 4.127 4.170) 12.966 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -0.000 -6.056 -5.903) 8.457 2.563 ( -0.000 -8.984 -18.835) 20.868 2.748 ( -0.000 0.036 -10.432) 10.432 3.807 ( 0.000 -5.730 9.870) 11.413 3.966 ( 0.000 -7.284 10.327) 12.637 4.263 ( 0.000 6.629 17.208) 18.440 4.402 ( -0.000 -12.926 -27.842) 30.696 4.428 ( 0.000 7.200 10.339) 12.599 4.818 ( -0.000 -23.498 -1.146) 23.526 4.947 ( -0.000 -4.961 -5.624) 7.499 5.309 ( 0.000 -6.567 10.880) 12.708 5.691 ( 0.000 -9.147 9.484) 13.176 5.905 ( 0.000 -12.370 7.240) 14.333 6.037 ( -0.000 2.192 -1.617) 2.724 6.184 ( 0.000 6.452 3.936) 7.558 6.361 ( -0.000 6.734 -3.513) 7.595 6.771 ( -0.000 -15.667 1.487) 15.737 7.038 ( 0.000 -1.882 15.741) 15.853 7.155 ( -0.000 -24.015 1.208) 24.046 7.407 ( -0.000 -15.292 -23.548) 28.077 7.637 ( -0.000 -5.246 -5.877) 7.878 7.909 ( -0.000 1.626 -8.050) 8.212 8.226 ( -0.000 13.773 -7.141) 15.514 8.987 ( 0.000 17.244 -0.620) 17.255 9.097 ( 0.000 10.358 4.152) 11.159 9.747 ( 0.000 -3.413 1.497) 3.726 9.752 ( 0.000 0.424 20.123) 20.128 10.019 ( -0.000 -15.374 1.153) 15.417 10.340 ( -0.000 4.220 -7.723) 8.801 10.689 ( -0.000 -3.567 -3.862) 5.257 10.691 ( 0.000 11.694 -0.126) 11.694 11.255 ( 0.000 7.190 0.533) 7.209 11.770 ( -0.000 5.601 -8.259) 9.979 12.252 ( -0.000 1.255 -0.981) 1.593 13.179 ( 0.000 14.482 -2.553) 14.705 13.807 ( 0.000 3.376 2.785) 4.376 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 20.656 -5.903 -14.317) 25.816 2.280 ( 2.491 -19.936 -19.628) 28.088 2.958 ( 22.689 -7.694 -16.300) 28.978 3.511 ( -6.197 -6.714 0.759) 9.169 3.972 ( 9.279 -14.062 -8.243) 18.756 4.117 ( 3.242 -10.123 10.079) 14.648 4.345 ( 7.999 -17.776 6.168) 20.445 4.388 ( -3.928 5.805 5.678) 9.021 4.721 ( 3.094 8.565 13.257) 16.084 4.903 ( 4.765 -3.227 -1.020) 5.844 5.295 ( 1.390 1.285 9.990) 10.168 5.439 ( -1.584 -11.095 7.958) 13.746 5.622 ( -0.400 -11.348 6.834) 13.253 6.052 ( -2.950 3.573 -1.807) 4.974 6.181 ( -2.769 -2.701 -0.951) 3.983 6.495 ( 10.359 -5.924 -1.429) 12.019 6.523 ( 0.998 -9.239 3.313) 9.866 6.813 ( 8.370 -9.277 -3.182) 12.894 7.147 ( 10.842 -8.878 6.679) 15.523 7.209 ( 9.721 -11.111 -12.571) 19.390 7.338 ( 2.444 -17.253 3.397) 17.753 8.013 ( -12.730 15.933 -19.172) 27.990 8.580 ( 4.337 8.831 -2.752) 10.216 9.290 ( 0.418 9.700 -3.555) 10.340 9.304 ( 3.002 7.843 1.320) 8.501 9.596 ( -4.743 -6.554 -0.773) 8.127 9.728 ( -2.059 -7.130 6.460) 9.839 9.784 ( 1.180 -0.523 23.442) 23.477 10.438 ( 1.910 3.745 -7.129) 8.276 10.573 ( -3.356 -3.555 -5.561) 7.405 10.982 ( 2.992 11.773 -0.609) 12.163 11.240 ( -5.764 -2.076 0.131) 6.128 11.856 ( -5.085 7.476 -8.747) 12.580 12.240 ( -2.595 1.525 -1.695) 3.454 13.503 ( -4.836 19.643 -2.100) 20.338 13.783 ( -9.665 3.799 0.675) 10.407 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( -12.180 12.180 7.345) 18.726 2.704 ( -12.074 12.074 8.779) 19.199 3.495 ( -0.385 0.385 2.862) 2.913 3.684 ( -13.792 13.792 21.266) 28.856 4.064 ( -1.043 1.043 8.740) 8.864 4.170 ( 8.021 -8.021 -6.977) 13.317 4.632 ( 4.554 -4.554 1.140) 6.541 4.661 ( 4.370 -4.370 -4.575) 7.689 5.133 ( -13.917 13.917 1.107) 19.712 5.452 ( 1.018 -1.018 -12.805) 12.886 5.730 ( -4.856 4.856 -3.476) 7.697 5.825 ( -0.988 0.988 -3.289) 3.573 5.848 ( -0.537 0.537 -12.935) 12.957 5.916 ( -12.703 12.703 -10.458) 20.787 6.276 ( -2.641 2.641 4.108) 5.552 6.756 ( -0.419 0.419 -6.684) 6.710 6.856 ( -0.582 0.582 9.838) 9.873 7.145 ( -6.937 6.937 7.483) 12.339 7.203 ( -8.269 8.269 6.803) 13.530 7.571 ( -13.315 13.315 11.240) 21.929 8.293 ( -11.855 11.855 -8.761) 18.917 8.352 ( -12.597 12.597 -4.136) 18.288 8.688 ( 4.640 -4.640 -9.429) 11.487 9.054 ( -4.458 4.458 5.738) 8.524 9.223 ( 6.220 -6.220 -4.533) 9.896 9.634 ( -7.017 7.017 -1.119) 9.987 9.718 ( 1.421 -1.421 0.056) 2.011 10.110 ( -1.194 1.194 5.070) 5.344 10.377 ( -0.887 0.887 6.502) 6.622 10.386 ( -0.135 0.135 -6.878) 6.881 10.820 ( 4.767 -4.767 0.796) 6.788 10.934 ( 5.644 -5.644 -2.983) 8.520 11.121 ( 11.167 -11.167 6.355) 17.024 11.752 ( 12.425 -12.425 4.506) 18.140 12.890 ( 6.648 -6.648 -1.351) 9.499 13.301 ( 7.892 -7.892 -0.796) 11.189 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.000 -7.674 -23.855) 25.059 1.376 ( -0.000 -24.990 -21.899) 33.227 2.014 ( -0.000 -15.615 -30.293) 34.081 2.586 ( -0.000 -14.560 -55.972) 57.835 3.830 ( 0.000 -6.882 13.275) 14.953 4.219 ( 0.000 -4.750 21.925) 22.434 4.224 ( 0.000 -7.479 21.324) 22.598 4.813 ( 0.000 10.276 3.513) 10.860 4.913 ( 0.000 3.298 2.441) 4.103 5.059 ( 0.000 8.603 6.332) 10.682 5.321 ( -0.000 -11.776 2.484) 12.035 5.472 ( 0.000 3.459 7.036) 7.840 5.648 ( 0.000 -7.585 12.387) 14.525 5.821 ( -0.000 -9.774 -6.803) 11.908 5.932 ( -0.000 -11.686 -17.006) 20.634 6.217 ( -0.000 -8.588 -11.244) 14.149 6.373 ( 0.000 -2.943 7.486) 8.044 6.381 ( 0.000 -7.207 6.015) 9.387 6.960 ( 0.000 1.327 7.692) 7.806 7.108 ( 0.000 -11.951 7.944) 14.350 7.453 ( 0.000 3.593 18.579) 18.923 8.199 ( -0.000 23.590 -23.804) 33.513 8.474 ( -0.000 5.519 -11.543) 12.795 9.282 ( -0.000 -3.661 -8.209) 8.988 9.285 ( -0.000 3.276 -9.624) 10.166 9.614 ( 0.000 1.748 6.068) 6.315 9.698 ( 0.000 -14.714 10.965) 18.350 10.199 ( 0.000 2.741 15.821) 16.057 10.380 ( -0.000 2.354 -3.461) 4.186 10.436 ( -0.000 -2.547 -5.162) 5.756 11.123 ( 0.000 6.586 -1.202) 6.695 11.229 ( -0.000 -3.372 -0.909) 3.492 11.888 ( -0.000 4.893 -6.846) 8.415 12.227 ( -0.000 0.368 -2.587) 2.613 13.832 ( 0.000 8.043 -2.251) 8.352 14.042 ( 0.000 13.210 -2.066) 13.371 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( 9.555 10.899 -1.892) 14.618 2.858 ( 2.944 13.214 -4.997) 14.431 3.563 ( 5.956 -5.722 -4.827) 9.566 3.882 ( 5.155 13.831 -11.138) 18.491 3.942 ( -11.895 -8.100 1.089) 14.432 4.112 ( 4.075 -0.134 -8.963) 9.847 4.446 ( -7.674 -0.575 0.897) 7.747 4.701 ( 2.714 -10.655 -2.615) 11.302 5.336 ( 3.558 15.618 0.142) 16.019 5.425 ( -0.175 0.183 10.369) 10.372 5.679 ( -4.055 6.060 3.869) 8.255 5.836 ( 0.665 7.335 3.834) 8.303 5.976 ( 0.128 -0.483 13.514) 13.523 6.061 ( 4.360 -4.618 -0.252) 6.356 6.378 ( 7.564 4.659 -0.877) 8.927 6.693 ( -5.983 7.254 1.889) 9.591 6.902 ( 1.791 13.174 -0.292) 13.299 7.150 ( 2.036 12.905 -5.462) 14.161 7.583 ( 20.566 -2.968 -10.814) 23.425 7.881 ( 14.597 9.439 -6.674) 18.620 8.219 ( -16.619 2.969 11.350) 20.342 8.526 ( 1.920 -0.004 7.802) 8.035 8.634 ( -0.330 0.059 0.713) 0.788 9.020 ( -6.592 5.330 4.006) 9.376 9.270 ( 10.984 19.821 -4.838) 23.172 9.543 ( -6.181 9.958 0.513) 11.732 9.843 ( 0.899 -0.064 -3.761) 3.868 10.263 ( 11.192 -1.889 -4.382) 12.167 10.378 ( 0.952 1.168 9.270) 9.392 10.434 ( 3.081 -5.341 -5.174) 8.049 10.614 ( -7.696 1.685 -0.021) 7.879 10.791 ( -11.853 -2.802 -1.062) 12.226 11.020 ( 1.499 -17.965 -0.354) 18.031 11.544 ( -5.935 -20.608 -3.544) 21.736 12.795 ( -2.242 -2.384 1.912) 3.790 13.186 ( -3.188 -12.003 0.162) 12.420 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( -5.656 5.656 -1.492) 8.137 3.118 ( -0.729 0.729 1.739) 2.021 3.529 ( -1.707 1.707 0.075) 2.415 3.671 ( 5.692 -5.692 -4.580) 9.261 4.083 ( -3.192 3.192 -12.306) 13.107 4.259 ( 4.107 -4.107 -11.648) 13.016 4.305 ( -2.502 2.502 2.115) 4.122 4.536 ( 6.826 -6.826 1.456) 9.763 5.524 ( -3.293 3.293 -3.622) 5.900 5.564 ( -9.058 9.058 10.013) 16.259 5.594 ( -2.402 2.402 -1.236) 3.614 5.900 ( -1.954 1.954 12.243) 12.551 5.961 ( -2.469 2.469 0.983) 3.628 6.061 ( 6.196 -6.196 6.464) 10.889 6.521 ( -7.004 7.004 0.127) 9.906 6.672 ( 0.653 -0.653 -2.284) 2.464 7.169 ( -11.800 11.800 -6.603) 17.947 7.618 ( -3.838 3.838 8.021) 9.684 7.677 ( -6.092 6.092 7.261) 11.267 7.804 ( 10.619 -10.619 -14.922) 21.171 8.229 ( -4.929 4.929 7.208) 10.027 8.385 ( 2.077 -2.077 -1.993) 3.550 8.706 ( -2.204 2.204 3.085) 4.385 8.910 ( 5.849 -5.849 1.403) 8.390 9.692 ( -15.835 15.835 -0.643) 22.403 9.794 ( -5.528 5.528 -3.649) 8.627 9.917 ( -8.180 8.180 -4.232) 12.318 10.197 ( -2.749 2.749 -4.115) 5.661 10.320 ( 1.815 -1.815 0.881) 2.714 10.497 ( 2.300 -2.300 5.844) 6.688 10.625 ( 4.716 -4.716 -1.423) 6.819 10.635 ( 5.128 -5.128 0.887) 7.307 10.793 ( 3.970 -3.970 -0.470) 5.634 11.146 ( 16.192 -16.192 -1.667) 22.960 12.801 ( -1.228 1.228 2.126) 2.746 12.971 ( 6.425 -6.425 -0.425) 9.096 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 0.000 16.527 -0.000) 16.527 1.721 ( 0.000 28.181 -0.000) 28.181 2.082 ( 0.000 22.375 -0.000) 22.375 3.128 ( 0.000 32.400 -0.000) 32.400 4.031 ( -0.000 -5.056 0.000) 5.056 4.267 ( -0.000 -13.925 0.000) 13.925 4.594 ( 0.000 3.777 -0.000) 3.777 4.662 ( -0.000 -13.464 0.000) 13.464 5.130 ( 0.000 1.490 -0.000) 1.490 5.135 ( 0.000 6.781 -0.000) 6.781 5.669 ( 0.000 5.775 -0.000) 5.775 5.902 ( 0.000 4.155 -0.000) 4.155 5.992 ( 0.000 11.390 -0.000) 11.390 6.041 ( -0.000 -7.700 0.000) 7.700 6.553 ( 0.000 31.629 -0.000) 31.629 6.599 ( -0.000 -2.986 0.000) 2.986 6.626 ( 0.000 12.109 -0.000) 12.109 6.720 ( -0.000 -4.544 0.000) 4.544 6.981 ( 0.000 14.959 -0.000) 14.959 7.309 ( -0.000 -14.318 0.000) 14.318 7.414 ( 0.000 17.627 -0.000) 17.627 7.884 ( -0.000 -9.010 0.000) 9.010 7.950 ( 0.000 14.306 -0.000) 14.306 8.905 ( -0.000 -2.613 0.000) 2.613 9.408 ( -0.000 -14.085 0.000) 14.085 9.720 ( -0.000 -16.953 0.000) 16.953 9.830 ( 0.000 26.018 -0.000) 26.018 10.071 ( -0.000 -7.012 0.000) 7.012 10.519 ( 0.000 6.037 -0.000) 6.037 10.562 ( -0.000 -0.198 0.000) 0.198 10.632 ( -0.000 -13.428 0.000) 13.428 11.230 ( -0.000 -16.931 0.000) 16.931 11.472 ( 0.000 7.801 -0.000) 7.801 12.078 ( -0.000 -1.837 0.000) 1.837 13.516 ( -0.000 -5.619 0.000) 5.619 13.623 ( -0.000 -4.681 0.000) 4.681 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 24.856 10.391 0.000) 26.940 2.352 ( 5.282 26.455 -0.000) 26.977 2.677 ( 15.027 18.135 0.000) 23.552 3.507 ( -1.409 7.715 -0.000) 7.843 3.946 ( -4.307 -11.141 -0.000) 11.944 4.090 ( 12.310 -3.397 0.000) 12.770 4.395 ( 2.279 -17.829 0.000) 17.974 4.831 ( -0.585 16.078 -0.000) 16.089 5.069 ( -7.560 -0.118 -0.000) 7.561 5.346 ( 13.864 -1.498 0.000) 13.944 5.736 ( -2.392 -0.343 -0.000) 2.416 5.881 ( 1.438 -4.868 0.000) 5.076 5.936 ( -6.668 1.449 -0.000) 6.824 6.142 ( 5.633 8.322 0.000) 10.050 6.383 ( 4.015 -19.525 0.000) 19.933 6.511 ( -4.808 -3.795 -0.000) 6.125 6.721 ( -4.337 -5.393 -0.000) 6.921 7.150 ( -1.623 13.561 -0.000) 13.658 7.237 ( 8.825 18.217 0.000) 20.242 7.408 ( 4.617 13.711 -0.000) 14.468 7.904 ( 12.124 10.941 0.000) 16.331 8.037 ( 20.598 0.506 0.000) 20.604 8.274 ( 8.140 7.787 0.000) 11.265 8.876 ( 1.807 -2.258 0.000) 2.892 9.056 ( -3.539 -13.197 0.000) 13.663 9.380 ( 1.877 -17.699 0.000) 17.798 9.871 ( -6.525 -5.383 -0.000) 8.459 10.359 ( -1.029 23.771 -0.000) 23.793 10.442 ( 2.942 -7.012 0.000) 7.604 10.574 ( 1.443 0.732 0.000) 1.617 10.593 ( -4.557 5.944 -0.000) 7.490 10.834 ( -3.474 -17.150 0.000) 17.499 11.579 ( -6.004 8.690 -0.000) 10.562 11.983 ( -7.026 -0.936 -0.000) 7.088 13.296 ( -8.854 -4.611 -0.000) 9.983 13.498 ( -5.029 -2.436 -0.000) 5.588 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 24.903 6.437 0.000) 25.721 2.955 ( 3.989 20.145 -0.000) 20.537 3.254 ( 6.233 8.839 0.000) 10.815 3.631 ( -3.832 -12.662 0.000) 13.229 3.635 ( 5.909 7.982 0.000) 9.931 4.028 ( -3.965 -11.847 0.000) 12.492 4.300 ( 10.643 -1.405 0.000) 10.736 4.840 ( -11.580 -2.255 -0.000) 11.798 5.062 ( 8.474 0.939 0.000) 8.526 5.560 ( 11.347 -7.838 0.000) 13.791 5.598 ( 0.944 -12.390 0.000) 12.426 5.822 ( 7.246 -12.045 0.000) 14.057 5.871 ( -2.744 6.820 -0.000) 7.352 6.088 ( 2.938 -13.223 0.000) 13.545 6.375 ( 1.203 -6.154 0.000) 6.271 6.379 ( 3.653 -8.525 0.000) 9.274 6.705 ( 17.727 8.335 0.000) 19.588 7.512 ( -4.636 21.244 -0.000) 21.744 7.653 ( -2.586 7.671 -0.000) 8.095 7.716 ( 20.604 0.988 0.000) 20.628 8.019 ( 1.715 -18.903 0.000) 18.980 8.401 ( 9.989 -13.331 0.000) 16.658 8.577 ( 19.462 6.879 0.000) 20.642 8.895 ( 1.767 1.936 0.000) 2.621 9.004 ( 1.553 -2.743 0.000) 3.152 9.177 ( 11.187 -0.113 0.000) 11.187 9.601 ( -9.624 -4.283 -0.000) 10.534 10.307 ( -3.550 -21.335 0.000) 21.628 10.493 ( 1.903 5.779 -0.000) 6.084 10.556 ( -1.286 1.525 -0.000) 1.995 10.610 ( -3.525 6.318 -0.000) 7.235 10.859 ( -4.389 17.265 -0.000) 17.814 11.592 ( -11.384 10.279 -0.000) 15.338 11.746 ( -16.495 2.652 -0.000) 16.707 13.080 ( -7.775 2.781 -0.000) 8.257 13.317 ( -10.157 0.193 -0.000) 10.158 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( -4.490 -10.438 0.000) 11.363 3.076 ( 10.438 4.490 0.000) 11.363 3.371 ( -0.339 -0.476 0.000) 0.584 3.371 ( 0.476 0.339 0.000) 0.584 3.880 ( -3.561 2.959 0.000) 4.630 3.880 ( -2.959 3.561 0.000) 4.630 4.522 ( -5.645 -6.621 0.000) 8.701 4.522 ( 6.621 5.645 0.000) 8.701 5.313 ( 4.387 -18.146 0.000) 18.668 5.313 ( 18.146 -4.387 0.000) 18.668 5.632 ( 9.383 -18.155 0.000) 20.436 5.632 ( 18.155 -9.383 0.000) 20.436 5.995 ( -1.892 1.165 0.000) 2.222 5.995 ( -1.165 1.892 0.000) 2.222 6.311 ( 6.447 -6.458 0.000) 9.125 6.311 ( 6.458 -6.447 0.000) 9.125 7.369 ( -7.703 -24.792 0.000) 25.961 7.369 ( 24.792 7.703 0.000) 25.961 7.725 ( -7.257 6.025 0.000) 9.432 7.725 ( -6.025 7.257 0.000) 9.432 8.162 ( 3.757 -20.238 0.000) 20.583 8.162 ( 20.238 -3.757 0.000) 20.583 8.871 ( 8.575 -9.249 0.000) 12.613 8.871 ( 9.249 -8.575 0.000) 12.613 9.186 ( -14.871 -4.916 -0.000) 15.662 9.186 ( 4.916 14.871 -0.000) 15.662 9.752 ( -6.703 -19.280 0.000) 20.412 9.752 ( 19.280 6.703 0.000) 20.412 10.555 ( -2.567 2.537 0.000) 3.609 10.555 ( -2.537 2.567 0.000) 3.609 10.851 ( -12.478 -0.937 -0.000) 12.514 10.851 ( 0.937 12.478 -0.000) 12.514 11.569 ( -14.359 14.285 -0.000) 20.254 11.569 ( -14.285 14.359 0.000) 20.254 13.120 ( -8.735 4.810 -0.000) 9.972 13.120 ( -4.810 8.735 0.000) 9.972 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 0.000 3.914 6.165) 7.303 2.774 ( -0.000 16.441 -6.897) 17.829 2.802 ( -0.000 10.202 -4.173) 11.022 3.687 ( 0.000 -3.567 10.711) 11.289 3.851 ( 0.000 -4.424 12.934) 13.670 4.029 ( -0.000 -12.311 3.354) 12.760 4.071 ( 0.000 2.081 11.026) 11.221 4.994 ( -0.000 0.362 -15.790) 15.794 5.136 ( -0.000 -2.908 -0.643) 2.979 5.155 ( -0.000 3.118 -4.939) 5.840 5.616 ( -0.000 -23.762 -3.700) 24.048 5.711 ( 0.000 -10.313 7.670) 12.852 6.013 ( -0.000 -1.254 -0.090) 1.258 6.013 ( -0.000 2.938 -1.913) 3.506 6.181 ( -0.000 -15.458 -5.871) 16.536 6.230 ( 0.000 9.950 -1.983) 10.146 6.820 ( 0.000 -7.848 17.527) 19.204 7.039 ( -0.000 -12.030 1.298) 12.100 7.488 ( -0.000 -5.388 0.718) 5.436 7.585 ( 0.000 19.061 -4.155) 19.508 7.931 ( -0.000 9.696 -12.960) 16.185 8.091 ( -0.000 10.328 -5.088) 11.513 8.138 ( -0.000 -12.170 0.130) 12.171 8.687 ( -0.000 5.274 -6.048) 8.024 8.914 ( -0.000 2.072 -1.517) 2.568 9.379 ( 0.000 -5.531 22.827) 23.488 9.820 ( -0.000 -4.003 -1.452) 4.258 10.349 ( -0.000 -15.087 -1.586) 15.170 10.370 ( -0.000 5.609 -4.889) 7.441 10.544 ( -0.000 1.884 -0.964) 2.116 10.751 ( 0.000 0.238 1.436) 1.455 10.984 ( 0.000 17.027 1.199) 17.069 11.770 ( -0.000 6.544 -4.021) 7.681 12.144 ( 0.000 3.908 4.594) 6.032 13.155 ( -0.000 0.568 -10.810) 10.825 13.665 ( 0.000 1.117 6.958) 7.047 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 22.975 0.958 -0.895) 23.012 2.922 ( 0.614 -3.553 -19.176) 19.512 3.202 ( 20.448 2.980 -8.572) 22.371 3.526 ( -3.838 -6.380 7.340) 10.455 3.811 ( -1.281 0.490 19.957) 20.004 3.930 ( 9.174 -0.644 12.447) 15.475 4.236 ( 4.801 5.068 14.068) 15.705 4.744 ( -8.372 -15.591 -13.410) 22.203 5.018 ( 2.572 -20.681 -8.626) 22.555 5.130 ( 4.074 -5.404 -2.312) 7.152 5.184 ( 3.255 -8.902 -0.925) 9.523 5.501 ( -0.397 -9.663 7.780) 12.412 5.846 ( 2.274 -15.435 -1.797) 15.704 5.977 ( -5.147 3.251 -1.139) 6.194 6.149 ( 0.222 4.082 0.087) 4.089 6.472 ( -2.007 0.828 7.237) 7.556 6.561 ( 6.908 -0.645 3.059) 7.582 7.057 ( 17.919 -13.275 2.247) 22.414 7.317 ( 14.236 -22.391 5.114) 27.021 7.699 ( -0.545 -16.034 -3.262) 16.372 7.933 ( -3.327 7.246 -16.090) 17.957 8.016 ( 2.565 -2.987 -21.220) 21.582 8.342 ( -0.171 11.995 1.778) 12.127 8.998 ( 1.953 17.538 2.204) 17.784 9.108 ( 6.251 9.266 -0.177) 11.179 9.313 ( 1.371 -2.710 25.846) 26.024 9.682 ( -5.664 -3.392 -0.376) 6.613 9.973 ( -2.891 -16.971 0.346) 17.219 10.503 ( 1.347 3.022 -6.368) 7.176 10.674 ( -1.911 4.939 -0.150) 5.298 10.741 ( 1.412 6.511 -0.449) 6.678 11.203 ( -4.215 6.235 0.313) 7.532 11.855 ( -5.681 7.936 -7.455) 12.282 12.168 ( -6.383 4.958 3.359) 8.753 13.230 ( -3.837 11.471 -6.005) 13.504 13.643 ( -8.317 4.680 4.360) 10.492 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 13.057 -13.057 -10.614) 21.298 2.650 ( 9.978 -9.978 -11.725) 18.347 3.309 ( 0.512 -0.512 2.946) 3.034 3.717 ( 12.453 -12.453 -8.975) 19.767 3.819 ( -0.376 0.376 17.529) 17.537 4.179 ( 5.987 -5.987 5.688) 10.200 4.227 ( 11.764 -11.764 2.134) 16.774 4.293 ( -2.992 2.992 17.471) 17.976 4.867 ( 6.461 -6.461 -11.534) 14.714 5.098 ( 8.338 -8.338 -6.691) 13.557 5.136 ( 0.050 -0.050 6.789) 6.789 5.356 ( 5.231 -5.231 5.141) 9.009 5.698 ( 10.025 -10.025 -5.089) 15.063 5.949 ( -2.795 2.795 1.552) 4.247 6.186 ( -1.009 1.009 -0.279) 1.453 6.385 ( 1.253 -1.253 9.947) 10.104 6.842 ( 13.945 -13.945 -5.244) 20.406 7.001 ( 8.775 -8.775 0.658) 12.428 7.351 ( 12.858 -12.858 4.956) 18.848 7.362 ( 19.672 -19.672 6.067) 28.474 7.943 ( 8.200 -8.200 -34.349) 36.254 8.062 ( -12.519 12.519 -14.244) 22.724 8.466 ( -7.829 7.829 8.095) 13.715 9.250 ( 0.894 -0.894 28.291) 28.319 9.341 ( -3.626 3.626 -3.906) 6.446 9.421 ( -2.532 2.532 2.852) 4.578 9.508 ( 1.310 -1.310 -1.801) 2.583 9.630 ( 3.298 -3.298 4.153) 6.245 10.585 ( -1.254 1.254 -4.152) 4.515 10.598 ( -0.425 0.425 -3.656) 3.705 11.043 ( -4.307 4.307 -0.820) 6.146 11.074 ( -4.027 4.027 0.864) 5.761 11.877 ( -8.712 8.712 -8.930) 15.217 12.139 ( -6.179 6.179 3.669) 9.477 13.381 ( -12.107 12.107 -4.490) 17.700 13.550 ( -8.372 8.372 3.205) 12.266 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -0.000 -6.295 -14.204) 15.536 2.257 ( -0.000 -20.461 -20.852) 29.214 2.693 ( -0.000 -6.087 -15.153) 16.330 3.642 ( -0.000 -8.117 -9.191) 12.261 3.782 ( 0.000 -10.697 12.383) 16.364 4.130 ( -0.000 -12.255 -11.564) 16.850 4.226 ( 0.000 -26.794 10.310) 28.710 4.465 ( 0.000 11.078 8.386) 13.894 4.640 ( 0.000 10.446 14.069) 17.523 4.878 ( -0.000 -1.512 -3.223) 3.560 5.270 ( 0.000 0.761 9.592) 9.622 5.465 ( 0.000 -12.422 9.109) 15.405 5.639 ( 0.000 -12.123 9.967) 15.694 6.066 ( -0.000 -0.672 -3.977) 4.033 6.275 ( 0.000 1.593 4.293) 4.579 6.347 ( -0.000 -9.985 -1.219) 10.059 6.518 ( -0.000 -12.950 -5.011) 13.886 6.699 ( -0.000 -10.876 -0.384) 10.883 7.016 ( 0.000 -0.391 21.977) 21.981 7.119 ( -0.000 -11.931 -25.040) 27.737 7.319 ( -0.000 -17.769 2.998) 18.020 8.181 ( -0.000 17.485 -16.381) 23.960 8.496 ( -0.000 11.590 -8.902) 14.614 9.279 ( 0.000 6.949 4.502) 8.280 9.280 ( -0.000 10.824 -3.996) 11.538 9.645 ( -0.000 -6.732 -1.417) 6.880 9.754 ( 0.000 -9.951 5.171) 11.214 9.769 ( 0.000 1.061 24.622) 24.645 10.417 ( -0.000 3.565 -7.154) 7.993 10.610 ( -0.000 -3.890 -5.120) 6.430 10.948 ( 0.000 11.898 -0.637) 11.915 11.300 ( -0.000 -1.471 0.066) 1.473 11.909 ( -0.000 6.858 -8.553) 10.963 12.267 ( -0.000 0.323 -1.851) 1.879 13.549 ( 0.000 19.861 -2.367) 20.002 13.895 ( 0.000 5.105 1.023) 5.207 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 11.542 -11.542 -19.233) 25.226 1.851 ( 12.965 -12.965 -19.888) 27.050 2.690 ( 16.204 -16.204 -20.942) 31.043 3.450 ( -1.425 1.425 -3.178) 3.763 3.722 ( 8.979 -8.979 -13.386) 18.451 3.902 ( 8.776 -8.776 22.348) 25.563 4.016 ( 11.859 -11.859 0.430) 16.777 4.573 ( -8.848 8.848 9.270) 15.573 4.847 ( -2.999 2.999 5.121) 6.650 4.906 ( -0.879 0.879 8.722) 8.810 5.241 ( 5.969 -5.969 7.683) 11.415 5.332 ( -0.411 0.411 10.915) 10.930 5.442 ( 4.698 -4.698 7.591) 10.088 6.032 ( 7.732 -7.732 -5.563) 12.268 6.127 ( -1.078 1.078 -2.176) 2.657 6.315 ( 8.683 -8.683 2.360) 12.504 6.342 ( 5.857 -5.857 4.391) 9.374 6.728 ( 2.339 -2.339 -19.431) 19.710 7.035 ( 6.578 -6.578 -13.334) 16.258 7.037 ( 8.073 -8.073 5.666) 12.746 7.050 ( 3.347 -3.347 21.961) 22.465 8.342 ( -14.873 14.873 -17.319) 27.246 8.698 ( -2.125 2.125 -6.019) 6.728 9.391 ( 0.977 -0.977 -4.211) 4.432 9.408 ( -2.820 2.820 -2.312) 4.610 9.509 ( -0.412 0.412 1.338) 1.459 9.617 ( 3.894 -3.894 5.256) 7.613 9.786 ( -0.101 0.101 26.550) 26.551 10.507 ( -0.280 0.280 -6.180) 6.193 10.512 ( -0.246 0.246 -5.963) 5.973 11.166 ( -2.391 2.391 -1.142) 3.569 11.190 ( -1.370 1.370 -0.452) 1.990 11.979 ( -4.185 4.185 -7.637) 9.662 12.262 ( -0.695 0.695 -1.657) 1.926 13.843 ( -4.694 4.694 -1.536) 6.814 13.887 ( -12.812 12.812 -0.547) 18.128 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.000 -0.000 -26.735) 26.735 1.050 ( -0.000 -0.000 -26.735) 26.735 1.821 ( -0.000 -0.000 -32.085) 32.085 2.445 ( -0.000 -0.000 -62.709) 62.709 3.752 ( 0.000 0.000 13.554) 13.554 4.153 ( 0.000 0.000 23.752) 23.752 4.153 ( 0.000 0.000 23.752) 23.752 4.959 ( 0.000 0.000 1.758) 1.758 4.977 ( 0.000 0.000 2.388) 2.388 5.153 ( 0.000 0.000 4.602) 4.602 5.153 ( 0.000 0.000 4.602) 4.602 5.559 ( 0.000 0.000 12.714) 12.714 5.559 ( 0.000 0.000 12.714) 12.714 5.658 ( -0.000 -0.000 -7.149) 7.149 5.813 ( -0.000 -0.000 -20.580) 20.580 6.109 ( -0.000 -0.000 -14.277) 14.277 6.325 ( 0.000 0.000 5.464) 5.464 6.325 ( 0.000 0.000 5.464) 5.464 6.976 ( 0.000 0.000 8.576) 8.576 6.976 ( 0.000 0.000 8.576) 8.576 7.491 ( 0.000 0.000 20.179) 20.179 8.532 ( -0.000 -0.000 -12.023) 12.023 8.532 ( -0.000 -0.000 -12.023) 12.023 9.318 ( -0.000 -0.000 -10.389) 10.389 9.318 ( -0.000 -0.000 -10.389) 10.389 9.387 ( 0.000 0.000 2.991) 2.991 9.636 ( 0.000 0.000 6.911) 6.911 10.223 ( 0.000 0.000 18.336) 18.336 10.409 ( -0.000 -0.000 -5.071) 5.071 10.409 ( -0.000 -0.000 -5.071) 5.071 11.192 ( -0.000 -0.000 -1.274) 1.274 11.192 ( -0.000 -0.000 -1.274) 1.274 11.938 ( -0.000 -0.000 -6.361) 6.361 12.231 ( -0.000 -0.000 -2.298) 2.298 13.891 ( -0.000 -0.000 -2.483) 2.483 14.242 ( 0.000 0.000 2.295) 2.295 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.998 ( 7.054 7.054 -1.015) 10.027 3.050 ( 4.387 4.387 -4.822) 7.858 3.506 ( 1.562 1.562 -1.832) 2.870 3.745 ( -10.026 -10.026 2.346) 14.371 4.100 ( 6.245 6.245 -11.359) 14.389 4.114 ( 2.613 2.613 -13.448) 13.946 4.454 ( -4.701 -4.701 -4.941) 8.284 4.466 ( -4.594 -4.594 5.336) 8.407 5.460 ( 4.099 4.099 2.765) 6.422 5.591 ( 4.591 4.591 -3.070) 7.182 5.800 ( -1.046 -1.046 10.463) 10.568 5.840 ( -0.471 -0.471 20.409) 20.420 5.956 ( 2.659 2.659 0.064) 3.761 6.010 ( -2.308 -2.308 -1.125) 3.453 6.510 ( 6.808 6.808 -0.464) 9.640 6.708 ( -2.850 -2.850 1.506) 4.302 7.277 ( 14.194 14.194 3.444) 20.367 7.415 ( 4.665 4.665 -13.075) 14.645 7.515 ( 7.413 7.413 -8.792) 13.682 8.061 ( -7.172 -7.172 10.030) 14.264 8.125 ( 2.712 2.712 -2.157) 4.400 8.456 ( -4.536 -4.536 5.212) 8.266 8.692 ( 3.242 3.242 1.809) 4.929 8.931 ( -7.175 -7.175 3.656) 10.785 9.671 ( 16.485 16.485 -3.079) 23.516 9.793 ( 5.236 5.236 -2.263) 7.743 9.972 ( 7.534 7.534 0.961) 10.698 10.175 ( -0.012 -0.012 -7.709) 7.709 10.386 ( -0.371 -0.371 7.907) 7.924 10.401 ( -0.760 -0.760 -3.390) 3.556 10.619 ( -4.689 -4.689 -0.780) 6.678 10.667 ( -6.352 -6.352 2.786) 9.406 10.781 ( -1.221 -1.221 -1.977) 2.625 11.131 ( -15.620 -15.620 -3.263) 22.329 12.790 ( 1.651 1.651 0.834) 2.480 12.983 ( -6.967 -6.967 0.958) 9.900 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 0.000 11.086 -0.000) 11.086 2.296 ( 0.000 27.638 -0.000) 27.638 2.501 ( 0.000 18.600 -0.000) 18.600 3.525 ( 0.000 7.584 -0.000) 7.584 3.952 ( -0.000 -2.351 0.000) 2.351 3.995 ( -0.000 -12.695 0.000) 12.695 4.353 ( -0.000 -16.151 0.000) 16.151 4.854 ( 0.000 19.430 -0.000) 19.430 5.151 ( 0.000 0.531 -0.000) 0.531 5.187 ( -0.000 -1.037 0.000) 1.037 5.783 ( 0.000 4.449 -0.000) 4.449 5.857 ( -0.000 -10.306 0.000) 10.306 6.043 ( 0.000 9.153 -0.000) 9.153 6.058 ( -0.000 -1.976 0.000) 1.976 6.334 ( -0.000 -19.698 0.000) 19.698 6.591 ( -0.000 -7.966 0.000) 7.966 6.801 ( -0.000 -7.577 0.000) 7.577 7.084 ( 0.000 12.900 -0.000) 12.900 7.199 ( 0.000 13.645 -0.000) 13.645 7.321 ( 0.000 15.786 -0.000) 15.786 7.785 ( 0.000 15.079 -0.000) 15.079 7.805 ( 0.000 6.961 -0.000) 6.961 8.188 ( 0.000 7.160 -0.000) 7.160 8.859 ( -0.000 -1.591 0.000) 1.591 9.095 ( -0.000 -14.520 0.000) 14.520 9.358 ( -0.000 -17.608 0.000) 17.608 9.942 ( -0.000 -5.631 0.000) 5.631 10.368 ( 0.000 23.472 -0.000) 23.472 10.408 ( -0.000 -6.637 0.000) 6.637 10.558 ( -0.000 -0.226 0.000) 0.226 10.642 ( 0.000 5.537 -0.000) 5.537 10.872 ( -0.000 -15.694 0.000) 15.694 11.641 ( 0.000 8.479 -0.000) 8.479 12.054 ( -0.000 -0.129 0.000) 0.129 13.394 ( -0.000 -5.935 0.000) 5.935 13.551 ( -0.000 -1.814 0.000) 1.814 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 24.657 5.842 0.000) 25.340 2.880 ( 2.833 24.524 -0.000) 24.687 3.019 ( 14.163 14.962 0.000) 20.603 3.563 ( 0.780 -0.315 0.000) 0.842 3.700 ( -2.588 -13.529 0.000) 13.774 4.044 ( 1.720 -15.551 0.000) 15.646 4.054 ( 10.230 -0.095 0.000) 10.230 5.051 ( -4.142 2.881 -0.000) 5.045 5.057 ( -8.496 -1.487 -0.000) 8.625 5.342 ( 9.339 0.836 0.000) 9.376 5.599 ( -1.309 -11.759 0.000) 11.831 5.704 ( 4.172 -21.195 0.000) 21.601 5.949 ( -4.058 1.090 -0.000) 4.202 6.034 ( 1.897 -6.050 0.000) 6.340 6.312 ( 4.213 4.218 0.000) 5.962 6.380 ( -1.182 -8.284 0.000) 8.368 6.486 ( 2.015 -8.109 0.000) 8.356 7.281 ( 19.937 -8.723 0.000) 21.762 7.586 ( 7.590 -2.058 0.000) 7.864 7.592 ( -2.877 22.224 -0.000) 22.410 7.996 ( -1.452 0.206 -0.000) 1.466 8.236 ( 6.761 -9.288 0.000) 11.488 8.271 ( 10.005 16.687 0.000) 19.456 8.874 ( 0.599 3.490 -0.000) 3.541 8.956 ( 2.682 3.798 0.000) 4.650 9.044 ( 2.287 -14.358 0.000) 14.539 9.772 ( -6.096 -4.389 -0.000) 7.511 10.355 ( -1.439 -18.604 0.000) 18.659 10.441 ( 2.351 7.148 -0.000) 7.525 10.562 ( 0.384 0.050 0.000) 0.387 10.692 ( -3.471 3.439 -0.000) 4.886 10.939 ( -3.038 18.633 -0.000) 18.879 11.762 ( -5.337 9.036 -0.000) 10.494 12.004 ( -8.451 3.452 -0.000) 9.129 13.232 ( -6.028 -0.842 -0.000) 6.087 13.494 ( -6.452 2.209 -0.000) 6.820 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 26.070 3.858 0.000) 26.353 3.173 ( -3.718 -10.806 0.000) 11.428 3.387 ( -0.275 4.482 -0.000) 4.490 3.408 ( -1.924 1.321 -0.000) 2.334 3.821 ( 12.226 9.145 0.000) 15.267 3.904 ( 2.526 0.070 0.000) 2.527 4.258 ( 13.093 -2.980 0.000) 13.428 4.700 ( -9.440 -15.890 -0.000) 18.482 5.039 ( 5.223 -1.850 0.000) 5.541 5.232 ( 3.708 -19.384 0.000) 19.736 5.380 ( 7.424 -8.382 0.000) 11.197 5.464 ( 6.452 -14.493 0.000) 15.864 5.969 ( 3.169 -1.921 0.000) 3.705 5.987 ( 1.730 -3.478 0.000) 3.884 6.214 ( 1.230 -2.648 0.000) 2.920 6.250 ( 1.012 -4.522 0.000) 4.634 6.886 ( 20.417 7.344 0.000) 21.697 7.437 ( 2.763 -24.198 0.000) 24.355 7.531 ( 23.964 -12.223 0.000) 26.901 7.759 ( 3.413 -15.427 0.000) 15.800 7.954 ( -2.893 18.127 -0.000) 18.357 8.177 ( -5.317 -0.546 -0.000) 5.345 8.642 ( 9.701 -0.359 0.000) 9.707 8.809 ( 1.405 -10.470 0.000) 10.564 9.112 ( 2.529 15.735 -0.000) 15.937 9.326 ( 10.379 7.723 0.000) 12.937 9.528 ( -7.005 -2.241 -0.000) 7.354 9.886 ( -5.389 -18.952 0.000) 19.703 10.582 ( -0.128 1.651 -0.000) 1.656 10.616 ( -3.350 2.931 -0.000) 4.451 10.795 ( 3.447 12.722 -0.000) 13.180 11.070 ( -8.539 3.308 -0.000) 9.157 11.813 ( -9.172 11.040 -0.000) 14.353 11.878 ( -14.172 8.783 -0.000) 16.673 13.209 ( -5.078 10.000 -0.000) 11.215 13.365 ( -12.346 4.233 -0.000) 13.052 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 0.000 1.013 1.055) 1.463 2.932 ( -0.000 -3.919 -20.435) 20.807 2.944 ( -0.000 3.178 -10.040) 10.530 3.596 ( 0.000 -4.160 9.977) 10.810 3.779 ( 0.000 -11.386 8.427) 14.165 3.854 ( 0.000 6.012 23.126) 23.895 4.172 ( 0.000 7.318 13.340) 15.215 4.887 ( -0.000 -34.409 -3.801) 34.618 4.942 ( -0.000 -4.480 -22.816) 23.251 5.097 ( -0.000 -6.262 -10.778) 12.465 5.144 ( 0.000 -5.281 6.342) 8.252 5.510 ( 0.000 -9.725 9.147) 13.351 5.825 ( -0.000 -17.516 1.355) 17.568 6.061 ( 0.000 3.435 -0.848) 3.538 6.126 ( 0.000 4.846 1.088) 4.967 6.419 ( -0.000 7.202 -2.235) 7.541 6.684 ( 0.000 -5.380 20.521) 21.214 6.748 ( -0.000 -14.109 0.880) 14.137 7.149 ( -0.000 -24.177 -0.216) 24.178 7.708 ( -0.000 -18.723 -2.529) 18.893 7.939 ( -0.000 -7.635 -31.613) 32.522 8.030 ( 0.000 15.955 -3.802) 16.402 8.335 ( 0.000 15.123 -4.130) 15.676 8.979 ( 0.000 17.414 2.720) 17.625 9.045 ( 0.000 8.206 1.555) 8.353 9.297 ( 0.000 -2.442 25.526) 25.643 9.742 ( -0.000 -3.632 -0.506) 3.667 10.003 ( -0.000 -16.615 0.459) 16.622 10.487 ( -0.000 3.329 -6.781) 7.554 10.681 ( 0.000 12.261 1.209) 12.321 10.739 ( -0.000 -1.697 -1.473) 2.247 11.247 ( 0.000 7.128 0.277) 7.134 11.912 ( -0.000 7.281 -6.481) 9.748 12.235 ( 0.000 3.889 2.210) 4.473 13.271 ( -0.000 11.367 -6.082) 12.892 13.733 ( 0.000 5.363 4.582) 7.054 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 22.502 0.439 -7.171) 23.621 2.628 ( -0.031 -22.358 -16.034) 27.513 3.188 ( 19.149 -2.252 -9.008) 21.282 3.420 ( 0.276 -6.831 2.173) 7.174 3.706 ( 8.265 -8.318 17.842) 21.351 4.103 ( 2.587 5.821 8.567) 10.675 4.122 ( 1.990 -26.837 7.813) 28.022 4.360 ( -1.823 5.544 13.095) 14.337 4.807 ( -0.260 -3.458 -22.220) 22.489 4.993 ( 2.128 -5.613 -9.613) 11.333 5.142 ( 0.154 -0.093 6.050) 6.053 5.298 ( 0.927 -9.587 6.585) 11.668 5.541 ( 4.978 -13.100 -0.211) 14.016 6.035 ( -5.563 2.276 5.300) 8.013 6.191 ( 0.522 -0.041 -0.246) 0.579 6.385 ( -0.705 -5.811 8.903) 10.655 6.541 ( 9.753 -8.441 -1.716) 13.012 6.802 ( 10.838 -13.715 3.883) 17.906 6.914 ( 19.034 -8.643 7.410) 22.179 7.279 ( 0.047 -20.176 1.514) 20.233 7.812 ( 4.437 -7.958 -38.169) 39.241 8.293 ( -9.022 16.299 -10.932) 21.600 8.589 ( -3.996 10.732 1.563) 11.558 9.219 ( 1.360 0.835 30.327) 30.369 9.282 ( 6.868 7.404 0.533) 10.112 9.361 ( 1.077 9.397 0.742) 9.488 9.613 ( -5.362 -3.964 -0.747) 6.710 9.666 ( -2.737 -11.824 1.843) 12.276 10.556 ( 1.526 2.576 -4.816) 5.671 10.657 ( -2.688 -2.507 -3.135) 4.831 10.988 ( 3.011 12.235 -0.113) 12.601 11.239 ( -5.905 -1.428 0.006) 6.075 12.012 ( -4.198 6.679 -7.522) 10.901 12.240 ( -3.597 2.087 1.711) 4.497 13.549 ( -4.660 17.835 -2.495) 18.602 13.760 ( -9.679 6.186 1.547) 11.591 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -0.000 -3.293 -20.755) 21.014 1.788 ( -0.000 -22.011 -21.356) 30.669 2.484 ( -0.000 -12.983 -20.180) 23.996 3.548 ( -0.000 -0.562 -29.976) 29.981 3.560 ( 0.000 -8.614 14.782) 17.109 3.823 ( 0.000 -11.807 20.515) 23.670 3.875 ( -0.000 -12.097 -1.507) 12.190 4.702 ( 0.000 11.619 8.197) 14.220 4.855 ( 0.000 9.162 14.191) 16.892 4.890 ( 0.000 2.248 -0.023) 2.249 5.203 ( 0.000 -12.774 8.522) 15.356 5.306 ( 0.000 2.348 9.569) 9.852 5.429 ( 0.000 -7.908 10.786) 13.374 5.931 ( -0.000 -10.990 -5.760) 12.408 6.125 ( -0.000 -12.576 -4.223) 13.266 6.251 ( 0.000 -3.301 4.658) 5.709 6.264 ( 0.000 -1.907 3.691) 4.154 6.690 ( -0.000 2.065 -23.141) 23.233 6.930 ( -0.000 -6.265 -13.713) 15.076 6.989 ( 0.000 -8.953 10.290) 13.640 7.027 ( 0.000 -2.912 21.151) 21.351 8.543 ( -0.000 16.333 -13.647) 21.284 8.683 ( -0.000 6.314 -10.001) 11.827 9.364 ( 0.000 0.573 0.492) 0.755 9.435 ( -0.000 4.664 -6.191) 7.751 9.519 ( 0.000 -3.793 3.892) 5.435 9.581 ( -0.000 -7.392 1.104) 7.474 9.787 ( 0.000 0.553 26.989) 26.995 10.485 ( -0.000 2.669 -6.154) 6.708 10.541 ( -0.000 -2.534 -5.570) 6.119 11.145 ( 0.000 6.787 -1.067) 6.870 11.247 ( -0.000 -2.692 -0.887) 2.835 12.022 ( -0.000 3.862 -7.155) 8.131 12.269 ( -0.000 0.004 -1.632) 1.632 13.877 ( 0.000 8.455 -2.360) 8.778 14.047 ( 0.000 10.734 0.892) 10.771 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 0.000 5.894 -0.000) 5.894 2.844 ( 0.000 14.313 -0.000) 14.313 2.850 ( 0.000 25.948 -0.000) 25.948 3.563 ( -0.000 -1.674 0.000) 1.674 3.728 ( -0.000 -13.786 0.000) 13.786 3.943 ( 0.000 1.628 -0.000) 1.628 4.014 ( -0.000 -16.473 0.000) 16.473 5.134 ( -0.000 -3.223 0.000) 3.223 5.151 ( -0.000 -0.480 0.000) 0.480 5.211 ( 0.000 11.539 -0.000) 11.539 5.623 ( -0.000 -12.090 0.000) 12.090 5.657 ( -0.000 -25.908 0.000) 25.908 5.998 ( -0.000 -3.637 0.000) 3.637 6.015 ( -0.000 -1.832 0.000) 1.832 6.250 ( 0.000 10.296 -0.000) 10.296 6.398 ( -0.000 -10.599 0.000) 10.599 6.522 ( -0.000 -12.973 0.000) 12.973 7.027 ( -0.000 -12.070 0.000) 12.070 7.483 ( -0.000 -4.415 0.000) 4.415 7.623 ( 0.000 22.233 -0.000) 22.233 8.043 ( 0.000 13.464 -0.000) 13.464 8.136 ( -0.000 -13.457 0.000) 13.457 8.168 ( 0.000 20.210 -0.000) 20.210 8.868 ( 0.000 3.776 -0.000) 3.776 8.932 ( 0.000 0.295 -0.000) 0.295 9.023 ( -0.000 -14.643 0.000) 14.643 9.836 ( -0.000 -4.664 0.000) 4.664 10.370 ( -0.000 -17.569 0.000) 17.569 10.415 ( 0.000 7.366 -0.000) 7.366 10.555 ( 0.000 0.053 -0.000) 0.053 10.731 ( 0.000 2.775 -0.000) 2.775 10.971 ( 0.000 18.427 -0.000) 18.427 11.816 ( 0.000 8.491 -0.000) 8.491 12.091 ( 0.000 4.032 -0.000) 4.032 13.298 ( -0.000 -2.439 0.000) 2.439 13.563 ( 0.000 3.100 -0.000) 3.100 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 24.647 3.610 0.000) 24.910 3.227 ( -1.545 -5.738 0.000) 5.942 3.268 ( 15.032 8.379 0.000) 17.210 3.459 ( -3.185 2.081 -0.000) 3.805 3.526 ( 5.749 -3.137 0.000) 6.549 3.793 ( 7.135 -6.482 0.000) 9.640 4.091 ( 5.346 3.934 0.000) 6.638 4.867 ( -5.897 -28.793 0.000) 29.390 5.040 ( -2.884 -1.734 -0.000) 3.365 5.162 ( 2.782 -12.362 0.000) 12.671 5.298 ( 1.313 -4.935 0.000) 5.106 5.387 ( 1.204 -10.918 0.000) 10.984 5.879 ( 4.298 -9.800 0.000) 10.701 5.999 ( -3.211 -3.113 -0.000) 4.472 6.217 ( 2.684 -5.529 0.000) 6.146 6.275 ( -6.469 0.886 -0.000) 6.529 6.559 ( 11.035 6.198 0.000) 12.657 7.031 ( 22.150 -13.026 0.000) 25.697 7.272 ( 9.898 -23.878 0.000) 25.848 7.728 ( -0.153 -22.273 0.000) 22.274 8.029 ( -3.025 19.982 -0.000) 20.210 8.305 ( -5.587 12.161 -0.000) 13.383 8.487 ( 5.288 3.725 0.000) 6.468 8.780 ( 1.513 -10.834 0.000) 10.939 9.076 ( 1.074 14.844 -0.000) 14.882 9.111 ( 7.633 8.686 0.000) 11.563 9.688 ( -5.845 -3.700 -0.000) 6.918 9.971 ( -2.810 -17.617 0.000) 17.840 10.572 ( 0.744 0.999 0.000) 1.246 10.666 ( -0.553 9.717 -0.000) 9.733 10.745 ( 0.558 4.753 -0.000) 4.786 11.201 ( -4.240 6.298 -0.000) 7.592 11.945 ( -3.927 8.537 -0.000) 9.397 12.116 ( -8.328 6.095 -0.000) 10.320 13.305 ( -3.728 8.789 -0.000) 9.547 13.587 ( -8.294 6.533 -0.000) 10.558 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( -3.268 -26.396 0.000) 26.598 2.725 ( 26.396 3.268 0.000) 26.598 3.443 ( 0.243 -0.477 0.000) 0.536 3.443 ( 0.477 -0.243 0.000) 0.536 3.964 ( -0.051 -5.131 0.000) 5.132 3.964 ( 5.131 0.051 0.000) 5.132 4.172 ( 6.126 -16.848 0.000) 17.927 4.172 ( 16.848 -6.126 0.000) 17.927 5.020 ( 1.033 -2.552 0.000) 2.754 5.020 ( 2.552 -1.033 0.000) 2.754 5.250 ( 4.876 -5.280 0.000) 7.187 5.250 ( 5.280 -4.876 0.000) 7.187 5.854 ( 6.329 -7.127 0.000) 9.532 5.854 ( 7.127 -6.329 0.000) 9.532 6.226 ( -1.008 0.859 0.000) 1.324 6.226 ( -0.859 1.008 0.000) 1.324 6.942 ( 5.190 -21.193 0.000) 21.819 6.942 ( 21.193 -5.190 0.000) 21.819 7.302 ( 6.808 -24.101 0.000) 25.044 7.302 ( 24.101 -6.808 0.000) 25.044 8.290 ( -12.137 9.601 -0.000) 15.475 8.290 ( -9.601 12.137 0.000) 15.475 8.622 ( 4.120 -4.675 0.000) 6.231 8.622 ( 4.675 -4.120 0.000) 6.231 9.395 ( -7.957 -0.338 -0.000) 7.965 9.395 ( 0.338 7.957 0.000) 7.965 9.559 ( -4.176 -9.683 0.000) 10.545 9.559 ( 9.683 4.176 0.000) 10.545 10.629 ( -2.740 -0.796 -0.000) 2.854 10.629 ( 0.796 2.740 0.000) 2.854 11.058 ( -11.371 -2.916 -0.000) 11.739 11.058 ( 2.916 11.371 -0.000) 11.739 12.033 ( -8.362 7.058 0.000) 10.943 12.033 ( -7.058 8.362 0.000) 10.943 13.473 ( -13.031 7.179 -0.000) 14.878 13.473 ( -7.179 13.031 -0.000) 14.878 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( -0.000 1.047 -5.631) 5.728 2.631 ( -0.000 -22.419 -17.734) 28.585 2.937 ( -0.000 -3.429 -11.628) 12.124 3.503 ( 0.000 -5.231 11.158) 12.323 3.553 ( 0.000 -10.921 11.066) 15.548 4.087 ( -0.000 -38.571 4.657) 38.851 4.088 ( 0.000 14.775 14.383) 20.619 4.366 ( 0.000 10.965 13.134) 17.109 4.833 ( -0.000 -5.513 -32.828) 33.288 4.981 ( -0.000 -4.463 -8.229) 9.361 5.123 ( 0.000 0.824 5.467) 5.528 5.296 ( 0.000 -11.126 8.607) 14.066 5.493 ( -0.000 -14.060 3.564) 14.505 6.121 ( -0.000 1.858 -1.923) 2.674 6.176 ( 0.000 0.664 9.311) 9.335 6.351 ( -0.000 -12.755 -0.088) 12.756 6.582 ( 0.000 -5.241 20.817) 21.467 6.585 ( -0.000 -19.590 -2.501) 19.749 6.685 ( 0.000 -1.179 1.266) 1.730 7.284 ( -0.000 -19.687 0.994) 19.713 7.765 ( -0.000 -8.087 -39.564) 40.382 8.394 ( -0.000 17.650 -6.808) 18.918 8.629 ( -0.000 12.609 -5.025) 13.573 9.204 ( 0.000 6.841 3.081) 7.503 9.204 ( 0.000 1.299 30.765) 30.792 9.349 ( 0.000 9.674 0.782) 9.705 9.669 ( -0.000 -3.851 -0.991) 3.976 9.697 ( -0.000 -12.637 1.330) 12.707 10.539 ( -0.000 2.358 -5.063) 5.585 10.687 ( -0.000 -3.018 -2.876) 4.169 10.954 ( 0.000 12.546 -0.059) 12.546 11.300 ( -0.000 -0.740 -0.049) 0.742 12.053 ( -0.000 5.961 -6.432) 8.770 12.279 ( 0.000 0.594 0.520) 0.790 13.596 ( 0.000 18.263 -2.283) 18.405 13.868 ( 0.000 7.285 1.529) 7.444 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 9.585 -9.585 -13.580) 19.188 2.167 ( 11.491 -11.491 -12.161) 20.297 3.031 ( 16.408 -16.408 -16.158) 28.275 3.277 ( 1.538 -1.538 7.374) 7.688 3.524 ( 8.366 -8.366 16.982) 20.697 3.601 ( 13.806 -13.806 14.385) 24.252 4.385 ( -9.026 9.026 9.132) 15.695 4.422 ( -4.011 4.011 -1.075) 5.774 4.785 ( 0.781 -0.781 -19.026) 19.058 4.928 ( 0.896 -0.896 -8.956) 9.045 5.096 ( 4.363 -4.363 7.760) 9.915 5.179 ( 1.310 -1.310 4.392) 4.766 5.326 ( 7.250 -7.250 2.642) 10.589 6.090 ( -3.465 3.465 9.199) 10.423 6.128 ( 6.464 -6.464 -4.420) 10.154 6.258 ( 7.271 -7.271 3.561) 10.882 6.309 ( 7.154 -7.154 -0.239) 10.121 6.547 ( 8.803 -8.803 21.536) 24.875 6.884 ( 4.167 -4.167 -0.711) 5.936 6.953 ( 6.512 -6.512 3.391) 9.813 7.679 ( 4.668 -4.668 -42.837) 43.342 8.593 ( -11.940 11.940 -9.884) 19.566 8.763 ( -6.099 6.099 -0.734) 8.656 9.206 ( 0.804 -0.804 35.015) 35.033 9.399 ( 0.051 -0.051 0.882) 0.885 9.419 ( 2.729 -2.729 0.626) 3.910 9.540 ( -1.585 1.585 -2.380) 3.269 9.574 ( -0.015 0.015 0.236) 0.237 10.606 ( -0.029 0.029 -3.921) 3.921 10.608 ( -0.049 0.049 -3.817) 3.817 11.184 ( -2.420 2.420 -0.741) 3.501 11.195 ( -1.923 1.923 -0.112) 2.722 12.115 ( -3.190 3.190 -6.594) 7.990 12.269 ( -1.013 1.013 1.126) 1.822 13.867 ( -6.283 6.283 -1.005) 8.943 13.888 ( -10.790 10.790 0.249) 15.261 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -0.000 -0.000 -23.251) 23.251 1.524 ( -0.000 -0.000 -23.251) 23.251 2.311 ( -0.000 -0.000 -20.811) 20.811 3.477 ( 0.000 0.000 15.251) 15.251 3.583 ( -0.000 -0.000 -58.211) 58.211 3.704 ( 0.000 0.000 23.067) 23.067 3.704 ( 0.000 0.000 23.067) 23.067 4.926 ( 0.000 0.000 1.496) 1.496 4.929 ( 0.000 0.000 2.506) 2.506 4.961 ( 0.000 0.000 14.360) 14.360 4.961 ( 0.000 0.000 14.360) 14.360 5.340 ( 0.000 0.000 10.637) 10.637 5.340 ( 0.000 0.000 10.637) 10.637 5.789 ( -0.000 -0.000 -6.573) 6.573 5.979 ( -0.000 -0.000 -2.430) 2.430 6.236 ( 0.000 0.000 2.916) 2.916 6.236 ( 0.000 0.000 2.916) 2.916 6.714 ( -0.000 -0.000 -43.157) 43.157 6.866 ( 0.000 0.000 3.731) 3.731 6.866 ( 0.000 0.000 3.731) 3.731 7.022 ( 0.000 0.000 29.676) 29.676 8.748 ( -0.000 -0.000 -10.377) 10.377 8.748 ( -0.000 -0.000 -10.377) 10.377 9.334 ( 0.000 0.000 2.378) 2.378 9.482 ( -0.000 -0.000 -6.838) 6.838 9.482 ( -0.000 -0.000 -6.838) 6.838 9.504 ( 0.000 0.000 6.792) 6.792 9.792 ( 0.000 0.000 27.568) 27.568 10.514 ( -0.000 -0.000 -5.664) 5.664 10.514 ( -0.000 -0.000 -5.664) 5.664 11.216 ( -0.000 -0.000 -1.217) 1.217 11.216 ( -0.000 -0.000 -1.217) 1.217 12.062 ( -0.000 -0.000 -6.549) 6.549 12.269 ( -0.000 -0.000 -1.546) 1.546 13.945 ( -0.000 -0.000 -3.110) 3.110 14.192 ( 0.000 0.000 2.973) 2.973 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 0.000 3.840 -0.000) 3.840 3.060 ( 0.000 5.947 -0.000) 5.947 3.242 ( -0.000 -3.091 0.000) 3.091 3.497 ( -0.000 -4.482 0.000) 4.482 3.512 ( 0.000 7.369 -0.000) 7.369 3.690 ( -0.000 -14.774 0.000) 14.774 4.029 ( 0.000 7.091 -0.000) 7.091 4.927 ( -0.000 -41.172 0.000) 41.172 5.081 ( -0.000 -1.614 0.000) 1.614 5.133 ( -0.000 -1.400 0.000) 1.400 5.290 ( -0.000 -2.341 0.000) 2.341 5.382 ( -0.000 -10.699 0.000) 10.699 5.830 ( -0.000 -12.728 0.000) 12.728 6.069 ( 0.000 3.813 -0.000) 3.813 6.161 ( -0.000 -12.316 0.000) 12.316 6.403 ( 0.000 0.357 -0.000) 0.357 6.440 ( 0.000 7.038 -0.000) 7.038 6.740 ( -0.000 -13.706 0.000) 13.706 7.152 ( -0.000 -24.191 0.000) 24.191 7.733 ( -0.000 -22.798 0.000) 22.798 8.061 ( 0.000 20.288 -0.000) 20.288 8.367 ( 0.000 16.512 -0.000) 16.512 8.431 ( 0.000 5.139 -0.000) 5.139 8.762 ( -0.000 -10.745 0.000) 10.745 9.031 ( 0.000 7.048 -0.000) 7.048 9.065 ( 0.000 14.453 -0.000) 14.453 9.749 ( -0.000 -3.826 0.000) 3.826 10.000 ( -0.000 -17.104 0.000) 17.104 10.563 ( 0.000 0.803 -0.000) 0.803 10.659 ( 0.000 14.620 -0.000) 14.620 10.751 ( -0.000 -0.675 0.000) 0.675 11.244 ( 0.000 7.203 -0.000) 7.203 11.984 ( 0.000 7.636 -0.000) 7.636 12.203 ( 0.000 5.424 -0.000) 5.424 13.345 ( 0.000 8.166 -0.000) 8.166 13.676 ( 0.000 7.580 -0.000) 7.580 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 24.108 3.934 0.000) 24.426 2.795 ( -2.941 -26.576 0.000) 26.739 3.342 ( 16.210 -0.894 0.000) 16.234 3.437 ( 1.141 -7.593 0.000) 7.679 3.439 ( 12.411 -5.123 0.000) 13.427 3.963 ( 3.075 13.673 -0.000) 14.015 4.076 ( 3.128 -37.129 0.000) 37.260 4.208 ( -2.986 6.532 -0.000) 7.182 5.004 ( -2.726 -2.000 -0.000) 3.381 5.052 ( -2.021 -4.457 -0.000) 4.893 5.188 ( 1.213 -4.434 0.000) 4.597 5.213 ( 0.194 -5.232 0.000) 5.236 5.683 ( 6.976 -6.488 0.000) 9.527 5.838 ( -3.038 -10.522 0.000) 10.952 6.193 ( 3.146 1.371 0.000) 3.432 6.285 ( -3.763 -1.960 -0.000) 4.243 6.561 ( 13.986 -8.126 0.000) 16.176 6.746 ( 11.089 -25.000 0.000) 27.349 6.865 ( 17.022 -0.693 0.000) 17.036 7.265 ( -0.675 -21.145 0.000) 21.156 8.411 ( -4.228 17.132 -0.000) 17.646 8.503 ( 3.919 -0.674 0.000) 3.977 8.549 ( -9.839 9.452 -0.000) 13.644 8.598 ( 0.546 -5.897 0.000) 5.923 9.279 ( 8.788 7.243 0.000) 11.388 9.370 ( 1.134 11.980 -0.000) 12.034 9.621 ( -5.577 -2.892 -0.000) 6.283 9.651 ( -3.386 -13.215 0.000) 13.642 10.603 ( 1.244 1.946 0.000) 2.310 10.686 ( -2.443 -1.904 -0.000) 3.097 10.989 ( 3.075 12.550 -0.000) 12.921 11.239 ( -5.969 -1.241 -0.000) 6.097 12.105 ( -1.936 6.872 -0.000) 7.139 12.201 ( -6.005 2.034 -0.000) 6.340 13.578 ( -3.947 16.056 -0.000) 16.534 13.741 ( -10.206 7.820 -0.000) 12.857 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -0.000 1.517 -12.222) 12.316 2.144 ( -0.000 -21.503 -15.246) 26.359 2.801 ( -0.000 -10.236 -14.300) 17.586 3.314 ( 0.000 -11.964 10.042) 15.620 3.391 ( 0.000 -4.943 13.908) 14.760 3.478 ( 0.000 -16.330 15.846) 22.755 4.398 ( 0.000 14.370 -1.399) 14.438 4.584 ( 0.000 8.999 12.734) 15.593 4.731 ( -0.000 -4.060 -30.453) 30.722 4.928 ( -0.000 -0.645 -6.630) 6.661 5.061 ( 0.000 -11.515 5.813) 12.900 5.153 ( 0.000 1.727 5.938) 6.184 5.263 ( 0.000 -8.075 5.594) 9.823 6.030 ( -0.000 -10.604 -4.545) 11.537 6.154 ( -0.000 -14.535 1.137) 14.580 6.191 ( 0.000 1.227 9.323) 9.403 6.210 ( -0.000 -0.997 -0.276) 1.035 6.460 ( 0.000 -6.034 26.853) 27.523 6.774 ( 0.000 4.060 0.637) 4.110 6.948 ( -0.000 -12.118 1.733) 12.241 7.629 ( -0.000 -4.804 -44.826) 45.083 8.728 ( -0.000 14.086 -6.327) 15.442 8.832 ( -0.000 6.838 -5.595) 8.835 9.197 ( 0.000 -0.584 35.625) 35.630 9.313 ( 0.000 3.290 3.066) 4.498 9.465 ( -0.000 -8.899 1.701) 9.060 9.519 ( -0.000 5.557 -2.802) 6.223 9.607 ( -0.000 -2.699 -1.912) 3.308 10.585 ( -0.000 1.873 -4.068) 4.478 10.630 ( -0.000 -2.215 -3.523) 4.161 11.160 ( 0.000 7.079 -0.567) 7.102 11.261 ( -0.000 -2.210 -0.526) 2.272 12.146 ( -0.000 2.908 -5.737) 6.432 12.281 ( 0.000 -0.034 0.538) 0.539 13.917 ( 0.000 10.163 -1.820) 10.325 14.023 ( 0.000 8.118 1.342) 8.228 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 0.000 4.582 -0.000) 4.582 2.829 ( -0.000 -26.279 0.000) 26.279 3.082 ( -0.000 -3.088 0.000) 3.088 3.382 ( -0.000 -6.501 0.000) 6.501 3.420 ( -0.000 -11.216 0.000) 11.216 3.918 ( 0.000 21.835 -0.000) 21.835 4.044 ( -0.000 -42.880 0.000) 42.880 4.227 ( 0.000 11.408 -0.000) 11.408 5.072 ( 0.000 0.604 -0.000) 0.604 5.077 ( -0.000 -4.683 0.000) 4.683 5.161 ( -0.000 -9.674 0.000) 9.674 5.216 ( -0.000 -4.842 0.000) 4.842 5.604 ( -0.000 -6.559 0.000) 6.559 5.903 ( -0.000 -12.406 0.000) 12.406 6.139 ( 0.000 2.818 -0.000) 2.818 6.353 ( -0.000 -13.603 0.000) 13.603 6.398 ( -0.000 -2.695 0.000) 2.695 6.612 ( -0.000 -25.988 0.000) 25.988 6.668 ( 0.000 5.167 -0.000) 5.167 7.276 ( -0.000 -20.480 0.000) 20.480 8.455 ( 0.000 17.937 -0.000) 17.937 8.463 ( -0.000 -0.426 0.000) 0.426 8.580 ( -0.000 -6.978 0.000) 6.978 8.677 ( 0.000 12.988 -0.000) 12.988 9.174 ( 0.000 6.363 -0.000) 6.363 9.358 ( 0.000 12.296 -0.000) 12.296 9.679 ( -0.000 -3.031 0.000) 3.031 9.687 ( -0.000 -13.273 0.000) 13.273 10.589 ( 0.000 1.671 -0.000) 1.671 10.714 ( -0.000 -2.518 0.000) 2.518 10.954 ( 0.000 12.999 -0.000) 12.999 11.300 ( -0.000 -0.513 0.000) 0.513 12.124 ( 0.000 5.838 -0.000) 5.838 12.265 ( 0.000 0.678 -0.000) 0.678 13.620 ( 0.000 16.657 -0.000) 16.657 13.851 ( 0.000 8.773 -0.000) 8.773 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -3.425 -22.742 0.000) 22.998 2.257 ( 22.742 3.425 0.000) 22.998 3.273 ( 5.226 -14.721 0.000) 15.621 3.273 ( 14.721 -5.226 0.000) 15.621 3.334 ( 7.639 -15.598 0.000) 17.368 3.334 ( 15.598 -7.639 0.000) 17.368 4.310 ( -12.526 3.181 -0.000) 12.924 4.310 ( -3.181 12.526 -0.000) 12.924 4.963 ( 1.865 -2.061 0.000) 2.779 4.963 ( 2.061 -1.865 0.000) 2.779 5.147 ( 0.351 -2.500 0.000) 2.525 5.147 ( 2.500 -0.351 0.000) 2.525 5.642 ( 2.209 -3.417 0.000) 4.069 5.642 ( 3.417 -2.209 0.000) 4.069 6.197 ( 4.733 -4.936 0.000) 6.838 6.197 ( 4.936 -4.733 0.000) 6.838 6.341 ( 10.311 -10.313 0.000) 14.583 6.341 ( 10.313 -10.311 0.000) 14.583 6.906 ( -2.202 -12.752 0.000) 12.940 6.906 ( 12.752 2.202 0.000) 12.940 8.483 ( 2.194 -2.278 0.000) 3.163 8.483 ( 2.278 -2.194 0.000) 3.163 8.726 ( -11.580 7.169 -0.000) 13.619 8.726 ( -7.169 11.580 -0.000) 13.619 9.400 ( -4.390 -8.974 -0.000) 9.990 9.400 ( 8.974 4.390 0.000) 9.990 9.570 ( -5.193 -1.965 -0.000) 5.553 9.570 ( 1.965 5.193 0.000) 5.553 10.644 ( -1.749 -1.770 -0.000) 2.488 10.644 ( 1.770 1.749 0.000) 2.488 11.193 ( -6.936 -2.358 -0.000) 7.326 11.193 ( 2.358 6.936 0.000) 7.326 12.218 ( -2.776 1.213 0.000) 3.030 12.218 ( -1.213 2.776 0.000) 3.030 13.881 ( -11.641 5.251 -0.000) 12.770 13.881 ( -5.251 11.641 -0.000) 12.770 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -0.000 -0.000 -15.086) 15.086 1.894 ( -0.000 -0.000 -15.086) 15.086 2.641 ( -0.000 -0.000 -15.334) 15.334 3.191 ( 0.000 0.000 15.041) 15.041 3.334 ( 0.000 0.000 14.990) 14.990 3.334 ( 0.000 0.000 14.990) 14.990 4.600 ( -0.000 -0.000 -46.070) 46.070 4.686 ( 0.000 0.000 12.803) 12.803 4.686 ( 0.000 0.000 12.803) 12.803 4.888 ( 0.000 0.000 1.812) 1.812 4.930 ( -0.000 -0.000 -5.848) 5.848 5.176 ( 0.000 0.000 6.289) 6.289 5.176 ( 0.000 0.000 6.289) 6.289 5.897 ( -0.000 -0.000 -4.789) 4.789 5.995 ( 0.000 0.000 0.391) 0.391 6.214 ( 0.000 0.000 0.035) 0.035 6.214 ( 0.000 0.000 0.035) 0.035 6.382 ( 0.000 0.000 38.296) 38.296 6.818 ( 0.000 0.000 1.546) 1.546 6.818 ( 0.000 0.000 1.546) 1.546 7.578 ( -0.000 -0.000 -47.133) 47.133 8.903 ( -0.000 -0.000 -5.798) 5.798 8.903 ( -0.000 -0.000 -5.798) 5.798 9.191 ( 0.000 0.000 36.331) 36.331 9.306 ( 0.000 0.000 0.410) 0.410 9.392 ( 0.000 0.000 4.961) 4.961 9.575 ( -0.000 -0.000 -3.133) 3.133 9.575 ( -0.000 -0.000 -3.133) 3.133 10.606 ( -0.000 -0.000 -3.711) 3.711 10.606 ( -0.000 -0.000 -3.711) 3.711 11.234 ( -0.000 -0.000 -0.711) 0.711 11.234 ( -0.000 -0.000 -0.711) 0.711 12.174 ( -0.000 -0.000 -5.176) 5.176 12.281 ( 0.000 0.000 0.396) 0.396 14.006 ( -0.000 -0.000 -3.359) 3.359 14.133 ( 0.000 0.000 3.301) 3.301 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 0.000 4.539 -0.000) 4.539 2.300 ( -0.000 -22.303 0.000) 22.303 2.981 ( -0.000 -5.398 0.000) 5.398 3.218 ( -0.000 -15.801 0.000) 15.801 3.250 ( -0.000 -5.622 0.000) 5.622 3.283 ( -0.000 -20.660 0.000) 20.660 4.329 ( 0.000 17.420 -0.000) 17.420 4.451 ( 0.000 9.107 -0.000) 9.107 4.954 ( -0.000 -8.535 0.000) 8.535 4.957 ( -0.000 -6.198 0.000) 6.198 5.096 ( 0.000 1.484 -0.000) 1.484 5.152 ( -0.000 -2.559 0.000) 2.559 5.566 ( 0.000 1.358 -0.000) 1.358 5.681 ( -0.000 -8.254 0.000) 8.254 6.087 ( -0.000 -10.698 0.000) 10.698 6.125 ( -0.000 -11.434 0.000) 11.434 6.218 ( -0.000 -3.564 0.000) 3.564 6.295 ( -0.000 -6.112 0.000) 6.112 6.766 ( 0.000 3.572 -0.000) 3.572 6.932 ( -0.000 -12.113 0.000) 12.113 8.446 ( -0.000 -0.809 0.000) 0.809 8.473 ( -0.000 -3.447 0.000) 3.447 8.787 ( 0.000 13.752 -0.000) 13.752 8.886 ( 0.000 7.006 -0.000) 7.006 9.281 ( 0.000 3.877 -0.000) 3.877 9.451 ( -0.000 -9.778 0.000) 9.778 9.544 ( 0.000 5.860 -0.000) 5.860 9.626 ( -0.000 -2.008 0.000) 2.008 10.625 ( 0.000 1.537 -0.000) 1.537 10.664 ( -0.000 -2.006 0.000) 2.006 11.166 ( 0.000 7.234 -0.000) 7.234 11.266 ( -0.000 -2.043 0.000) 2.043 12.218 ( 0.000 3.184 -0.000) 3.184 12.259 ( -0.000 -0.672 0.000) 0.672 13.937 ( 0.000 12.242 -0.000) 12.242 14.007 ( 0.000 5.791 -0.000) 5.791 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( -0.000 -0.000 -0.000) 0.000 2.045 ( -0.000 -0.000 -0.000) 0.000 2.915 ( -0.000 -0.000 -14.371) 14.371 2.915 ( 0.000 0.000 14.371) 14.371 3.186 ( -0.000 -0.000 -0.000) 0.000 3.186 ( -0.000 -0.000 -0.000) 0.000 4.553 ( -0.000 -0.000 -0.000) 0.000 4.553 ( -0.000 -0.000 -0.000) 0.000 4.861 ( -0.000 -0.000 -1.299) 1.299 4.861 ( 0.000 0.000 1.299) 1.299 5.116 ( -0.000 -0.000 -0.000) 0.000 5.116 ( -0.000 -0.000 -0.000) 0.000 5.594 ( -0.000 -0.000 -45.221) 45.221 5.594 ( 0.000 0.000 45.221) 45.221 5.967 ( -0.000 -0.000 -2.597) 2.597 5.967 ( 0.000 0.000 2.597) 2.597 6.216 ( -0.000 -0.000 -0.000) 0.000 6.216 ( -0.000 -0.000 -0.000) 0.000 6.804 ( -0.000 -0.000 -0.000) 0.000 6.804 ( -0.000 -0.000 -0.000) 0.000 8.437 ( -0.000 -0.000 -43.537) 43.537 8.437 ( 0.000 0.000 43.537) 43.537 8.959 ( -0.000 -0.000 -0.000) 0.000 8.959 ( -0.000 -0.000 -0.000) 0.000 9.323 ( -0.000 -0.000 -2.291) 2.291 9.323 ( 0.000 0.000 2.291) 2.291 9.603 ( -0.000 -0.000 -0.000) 0.000 9.603 ( -0.000 -0.000 -0.000) 0.000 10.642 ( -0.000 -0.000 -0.000) 0.000 10.642 ( -0.000 -0.000 -0.000) 0.000 11.241 ( -0.000 -0.000 -0.000) 0.000 11.241 ( -0.000 -0.000 -0.000) 0.000 12.251 ( -0.000 -0.000 -2.891) 2.891 12.251 ( 0.000 0.000 2.891) 2.891 14.069 ( -0.000 -0.000 -3.400) 3.400 14.069 ( 0.000 0.000 3.400) 3.400 =================== 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 3/29160 10.0 5151.123 5151.123 8249.908 0.000 0.000 0.000 3/29160 20.0 747.645 747.645 1054.364 0.000 0.000 0.000 3/29160 30.0 203.335 203.335 278.815 -0.000 0.000 0.000 3/29160 40.0 83.888 83.888 113.981 -0.000 0.000 0.000 3/29160 50.0 45.361 45.361 61.153 -0.000 0.000 0.000 3/29160 60.0 28.953 28.953 38.648 -0.000 0.000 0.000 3/29160 70.0 20.564 20.564 27.145 -0.000 0.000 0.000 3/29160 80.0 15.706 15.706 20.494 -0.000 0.000 0.000 3/29160 90.0 12.627 12.627 16.292 -0.000 0.000 0.000 3/29160 100.0 10.539 10.539 13.454 -0.000 0.000 0.000 3/29160 110.0 9.046 9.046 11.435 -0.000 0.000 0.000 3/29160 120.0 7.932 7.932 9.937 -0.000 0.000 0.000 3/29160 130.0 7.071 7.071 8.787 -0.000 0.000 0.000 3/29160 140.0 6.386 6.386 7.879 -0.000 0.000 0.000 3/29160 150.0 5.830 5.830 7.145 -0.000 0.000 0.000 3/29160 160.0 5.368 5.368 6.540 -0.000 0.000 0.000 3/29160 170.0 4.978 4.978 6.033 -0.000 0.000 0.000 3/29160 180.0 4.644 4.644 5.602 -0.000 0.000 0.000 3/29160 190.0 4.354 4.354 5.231 -0.000 0.000 0.000 3/29160 200.0 4.101 4.101 4.908 -0.000 0.000 0.000 3/29160 210.0 3.877 3.877 4.625 -0.000 0.000 0.000 3/29160 220.0 3.678 3.678 4.373 -0.000 0.000 0.000 3/29160 230.0 3.499 3.499 4.149 -0.000 0.000 0.000 3/29160 240.0 3.337 3.337 3.948 -0.000 0.000 0.000 3/29160 250.0 3.190 3.190 3.766 -0.000 0.000 0.000 3/29160 260.0 3.057 3.057 3.600 -0.000 0.000 0.000 3/29160 270.0 2.934 2.934 3.449 -0.000 0.000 0.000 3/29160 280.0 2.821 2.821 3.311 -0.000 0.000 0.000 3/29160 290.0 2.717 2.717 3.184 -0.000 0.000 0.000 3/29160 300.0 2.621 2.621 3.067 -0.000 0.000 0.000 3/29160 310.0 2.531 2.531 2.958 -0.000 0.000 0.000 3/29160 320.0 2.448 2.448 2.857 -0.000 0.000 0.000 3/29160 330.0 2.370 2.370 2.762 -0.000 0.000 0.000 3/29160 340.0 2.297 2.297 2.674 -0.000 0.000 0.000 3/29160 350.0 2.228 2.228 2.592 -0.000 0.000 0.000 3/29160 360.0 2.163 2.163 2.515 -0.000 0.000 0.000 3/29160 370.0 2.103 2.103 2.442 -0.000 0.000 0.000 3/29160 380.0 2.045 2.045 2.373 -0.000 0.000 0.000 3/29160 390.0 1.991 1.991 2.309 -0.000 0.000 0.000 3/29160 400.0 1.939 1.939 2.248 -0.000 0.000 0.000 3/29160 410.0 1.890 1.890 2.190 -0.000 0.000 0.000 3/29160 420.0 1.844 1.844 2.135 -0.000 0.000 0.000 3/29160 430.0 1.800 1.800 2.082 -0.000 0.000 0.000 3/29160 440.0 1.758 1.758 2.033 -0.000 0.000 0.000 3/29160 450.0 1.718 1.718 1.985 -0.000 0.000 0.000 3/29160 460.0 1.680 1.680 1.940 -0.000 0.000 0.000 3/29160 470.0 1.643 1.643 1.897 -0.000 0.000 0.000 3/29160 480.0 1.608 1.608 1.856 -0.000 0.000 0.000 3/29160 490.0 1.574 1.574 1.817 -0.000 0.000 0.000 3/29160 500.0 1.542 1.542 1.779 -0.000 0.000 0.000 3/29160 510.0 1.511 1.511 1.743 -0.000 0.000 0.000 3/29160 520.0 1.482 1.482 1.708 -0.000 0.000 0.000 3/29160 530.0 1.453 1.453 1.675 -0.000 0.000 0.000 3/29160 540.0 1.426 1.426 1.643 -0.000 0.000 0.000 3/29160 550.0 1.400 1.400 1.612 -0.000 0.000 0.000 3/29160 560.0 1.374 1.374 1.582 -0.000 0.000 0.000 3/29160 570.0 1.350 1.350 1.554 -0.000 0.000 0.000 3/29160 580.0 1.326 1.326 1.526 -0.000 0.000 0.000 3/29160 590.0 1.303 1.303 1.499 -0.000 0.000 0.000 3/29160 600.0 1.281 1.281 1.474 -0.000 0.000 0.000 3/29160 610.0 1.260 1.260 1.449 -0.000 0.000 0.000 3/29160 620.0 1.239 1.239 1.425 -0.000 0.000 0.000 3/29160 630.0 1.219 1.219 1.402 -0.000 0.000 0.000 3/29160 640.0 1.200 1.200 1.379 -0.000 0.000 0.000 3/29160 650.0 1.181 1.181 1.358 -0.000 0.000 0.000 3/29160 660.0 1.163 1.163 1.337 -0.000 0.000 0.000 3/29160 670.0 1.146 1.146 1.316 -0.000 0.000 0.000 3/29160 680.0 1.129 1.129 1.297 -0.000 0.000 0.000 3/29160 690.0 1.112 1.112 1.277 -0.000 0.000 0.000 3/29160 700.0 1.096 1.096 1.259 -0.000 0.000 0.000 3/29160 710.0 1.081 1.081 1.241 -0.000 0.000 0.000 3/29160 720.0 1.065 1.065 1.223 -0.000 0.000 0.000 3/29160 730.0 1.051 1.051 1.206 -0.000 0.000 0.000 3/29160 740.0 1.036 1.036 1.190 -0.000 0.000 0.000 3/29160 750.0 1.022 1.022 1.173 -0.000 0.000 0.000 3/29160 760.0 1.009 1.009 1.158 -0.000 0.000 0.000 3/29160 770.0 0.996 0.996 1.142 -0.000 0.000 0.000 3/29160 780.0 0.983 0.983 1.128 -0.000 0.000 0.000 3/29160 790.0 0.970 0.970 1.113 -0.000 0.000 0.000 3/29160 800.0 0.958 0.958 1.099 -0.000 0.000 0.000 3/29160 810.0 0.946 0.946 1.085 -0.000 0.000 0.000 3/29160 820.0 0.934 0.934 1.072 -0.000 0.000 0.000 3/29160 830.0 0.923 0.923 1.059 -0.000 0.000 0.000 3/29160 840.0 0.912 0.912 1.046 -0.000 0.000 0.000 3/29160 850.0 0.901 0.901 1.033 -0.000 0.000 0.000 3/29160 860.0 0.891 0.891 1.021 -0.000 0.000 0.000 3/29160 870.0 0.880 0.880 1.009 -0.000 0.000 0.000 3/29160 880.0 0.870 0.870 0.998 -0.000 0.000 0.000 3/29160 890.0 0.860 0.860 0.986 -0.000 0.000 0.000 3/29160 900.0 0.851 0.851 0.975 -0.000 0.000 0.000 3/29160 910.0 0.841 0.841 0.965 -0.000 0.000 0.000 3/29160 920.0 0.832 0.832 0.954 -0.000 0.000 0.000 3/29160 930.0 0.823 0.823 0.944 -0.000 0.000 0.000 3/29160 940.0 0.814 0.814 0.933 -0.000 0.000 0.000 3/29160 950.0 0.806 0.806 0.923 -0.000 0.000 0.000 3/29160 960.0 0.797 0.797 0.914 -0.000 0.000 0.000 3/29160 970.0 0.789 0.789 0.904 -0.000 0.000 0.000 3/29160 980.0 0.781 0.781 0.895 -0.000 0.000 0.000 3/29160 990.0 0.773 0.773 0.886 -0.000 0.000 0.000 3/29160 1000.0 0.765 0.765 0.877 -0.000 0.000 0.000 3/29160 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:24:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|