----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:54:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.920281795000000 2.920281795000000 5.752426030000000 b 2.920281795000000 -2.920281795000000 5.752426030000000 c 2.920281795000000 2.920281795000000 -5.752426030000000 Atomic positions (fractional): *1 Se 0.08728989653818 0.57784093018270 0.94625477506177 78.960 2 Se 0.85896487852359 0.91271010346182 0.49055103364452 78.960 3 Se 0.42215906981730 0.36841384487907 0.50944896635548 78.960 4 Se 0.63158615512093 0.14103512147641 0.05374522493823 78.960 *5 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 *6 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.840563590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.840563590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.504852059999999 Atomic positions (fractional): *1 Se 0.21840290435314 0.72785187070862 0.35943802582956 78.960 > 1 2 Se 0.77214812929138 0.71840290435314 0.14056197417044 78.960 > 2 3 Se 0.22785187070862 0.28159709564686 0.14056197417044 78.960 > 3 4 Se 0.78159709564686 0.27214812929138 0.35943802582956 78.960 > 4 5 Se 0.71840290435314 0.22785187070862 0.85943802582956 78.960 > 1 6 Se 0.27214812929138 0.21840290435314 0.64056197417044 78.960 > 2 7 Se 0.72785187070862 0.78159709564686 0.64056197417044 78.960 > 3 8 Se 0.28159709564686 0.77214812929138 0.85943802582956 78.960 > 4 *9 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 5 *10 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 6 11 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 5 12 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 6 *13 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 14 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.681127180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.681127180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.009704119999999 Atomic positions (fractional): *1 Se 0.10920145217657 0.36392593535431 0.17971901291478 78.960 > 1 2 Se 0.60920145217657 0.36392593535431 0.17971901291478 78.960 > 1 3 Se 0.10920145217657 0.86392593535431 0.17971901291478 78.960 > 1 4 Se 0.60920145217657 0.86392593535431 0.17971901291478 78.960 > 1 5 Se 0.10920145217657 0.36392593535431 0.67971901291478 78.960 > 1 6 Se 0.60920145217657 0.36392593535431 0.67971901291478 78.960 > 1 7 Se 0.10920145217657 0.86392593535431 0.67971901291478 78.960 > 1 8 Se 0.60920145217657 0.86392593535431 0.67971901291478 78.960 > 1 9 Se 0.38607406464569 0.35920145217657 0.07028098708522 78.960 > 2 10 Se 0.88607406464569 0.35920145217657 0.07028098708522 78.960 > 2 11 Se 0.38607406464569 0.85920145217657 0.07028098708522 78.960 > 2 12 Se 0.88607406464569 0.85920145217657 0.07028098708522 78.960 > 2 13 Se 0.38607406464569 0.35920145217657 0.57028098708522 78.960 > 2 14 Se 0.88607406464569 0.35920145217657 0.57028098708522 78.960 > 2 15 Se 0.38607406464569 0.85920145217657 0.57028098708522 78.960 > 2 16 Se 0.88607406464569 0.85920145217657 0.57028098708522 78.960 > 2 17 Se 0.11392593535431 0.14079854782343 0.07028098708522 78.960 > 3 18 Se 0.61392593535431 0.14079854782343 0.07028098708522 78.960 > 3 19 Se 0.11392593535431 0.64079854782343 0.07028098708522 78.960 > 3 20 Se 0.61392593535431 0.64079854782343 0.07028098708522 78.960 > 3 21 Se 0.11392593535431 0.14079854782343 0.57028098708522 78.960 > 3 22 Se 0.61392593535431 0.14079854782343 0.57028098708522 78.960 > 3 23 Se 0.11392593535431 0.64079854782343 0.57028098708522 78.960 > 3 24 Se 0.61392593535431 0.64079854782343 0.57028098708522 78.960 > 3 25 Se 0.39079854782343 0.13607406464569 0.17971901291478 78.960 > 4 26 Se 0.89079854782343 0.13607406464569 0.17971901291478 78.960 > 4 27 Se 0.39079854782343 0.63607406464569 0.17971901291478 78.960 > 4 28 Se 0.89079854782343 0.63607406464569 0.17971901291478 78.960 > 4 29 Se 0.39079854782343 0.13607406464569 0.67971901291478 78.960 > 4 30 Se 0.89079854782343 0.13607406464569 0.67971901291478 78.960 > 4 31 Se 0.39079854782343 0.63607406464569 0.67971901291478 78.960 > 4 32 Se 0.89079854782343 0.63607406464569 0.67971901291478 78.960 > 4 33 Se 0.35920145217657 0.11392593535431 0.42971901291478 78.960 > 1 34 Se 0.85920145217657 0.11392593535431 0.42971901291478 78.960 > 1 35 Se 0.35920145217657 0.61392593535431 0.42971901291478 78.960 > 1 36 Se 0.85920145217657 0.61392593535431 0.42971901291478 78.960 > 1 37 Se 0.35920145217657 0.11392593535431 0.92971901291478 78.960 > 1 38 Se 0.85920145217657 0.11392593535431 0.92971901291478 78.960 > 1 39 Se 0.35920145217657 0.61392593535431 0.92971901291478 78.960 > 1 40 Se 0.85920145217657 0.61392593535431 0.92971901291478 78.960 > 1 41 Se 0.13607406464569 0.10920145217657 0.32028098708522 78.960 > 2 42 Se 0.63607406464569 0.10920145217657 0.32028098708522 78.960 > 2 43 Se 0.13607406464569 0.60920145217657 0.32028098708522 78.960 > 2 44 Se 0.63607406464569 0.60920145217657 0.32028098708522 78.960 > 2 45 Se 0.13607406464569 0.10920145217657 0.82028098708522 78.960 > 2 46 Se 0.63607406464569 0.10920145217657 0.82028098708522 78.960 > 2 47 Se 0.13607406464569 0.60920145217657 0.82028098708522 78.960 > 2 48 Se 0.63607406464569 0.60920145217657 0.82028098708522 78.960 > 2 49 Se 0.36392593535431 0.39079854782343 0.32028098708522 78.960 > 3 50 Se 0.86392593535431 0.39079854782343 0.32028098708522 78.960 > 3 51 Se 0.36392593535431 0.89079854782343 0.32028098708522 78.960 > 3 52 Se 0.86392593535431 0.89079854782343 0.32028098708522 78.960 > 3 53 Se 0.36392593535431 0.39079854782343 0.82028098708522 78.960 > 3 54 Se 0.86392593535431 0.39079854782343 0.82028098708522 78.960 > 3 55 Se 0.36392593535431 0.89079854782343 0.82028098708522 78.960 > 3 56 Se 0.86392593535431 0.89079854782343 0.82028098708522 78.960 > 3 57 Se 0.14079854782343 0.38607406464569 0.42971901291478 78.960 > 4 58 Se 0.64079854782343 0.38607406464569 0.42971901291478 78.960 > 4 59 Se 0.14079854782343 0.88607406464569 0.42971901291478 78.960 > 4 60 Se 0.64079854782343 0.88607406464569 0.42971901291478 78.960 > 4 61 Se 0.14079854782343 0.38607406464569 0.92971901291478 78.960 > 4 62 Se 0.64079854782343 0.38607406464569 0.92971901291478 78.960 > 4 63 Se 0.14079854782343 0.88607406464569 0.92971901291478 78.960 > 4 64 Se 0.64079854782343 0.88607406464569 0.92971901291478 78.960 > 4 *65 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 5 66 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 5 67 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 5 68 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 5 69 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 5 70 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 5 71 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 5 72 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 5 *73 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 6 74 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 6 75 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 6 76 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 6 77 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 6 78 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 6 79 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 6 80 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 6 81 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 5 82 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 5 83 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 5 84 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 5 85 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 5 86 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 5 87 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 5 88 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 5 89 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 6 90 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 6 91 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 6 92 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 6 93 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 6 94 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 6 95 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 6 96 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 6 *97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 7 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 7 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 7 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 7 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 7 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 7 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 7 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 7 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 7 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 7 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 7 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 7 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 7 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.0676507 0.0000005 0.0000000 -0.0000005 16.0676507 0.0000000 0.0000000 0.0000000 9.9088902 -------------------------- Born effective charges -------------------------- 1 Se -2.2823653 0.7042251 0.4490399 0.4764193 -2.0012578 0.3695647 0.4920462 0.5553137 -2.1060874 2 Se -2.0012578 -0.4764193 0.3695647 -0.7042251 -2.2823653 -0.4490399 0.5553137 -0.4920462 -2.1060874 3 Se -2.0012578 -0.4764193 -0.3695647 -0.7042251 -2.2823653 0.4490399 -0.5553137 0.4920462 -2.1060874 4 Se -2.2823653 0.7042251 -0.4490399 0.4764193 -2.0012578 -0.3695647 -0.4920462 -0.5553137 -2.1060874 5 In 2.6672444 -0.0732375 0.0000000 0.0732375 2.6672444 0.0000000 0.0000000 0.0000000 3.0270384 6 In 2.9228165 -0.7096779 0.0000000 0.7096779 2.9228165 0.0000000 0.0000000 0.0000000 2.8138830 7 Hg 2.9771853 0.3273037 0.0000000 -0.3273037 2.9771853 0.0000000 0.0000000 0.0000000 2.5834280 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.908 Solver_block: 200 / 240 - Time: 0.927 Solver_block: 240 / 240 - Time: 0.431 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.282 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:55:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:55:02]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.920281795000000 2.920281795000000 5.752426030000000 b 2.920281795000000 -2.920281795000000 5.752426030000000 c 2.920281795000000 2.920281795000000 -5.752426030000000 Atomic positions (fractional): 1 Se 0.08728989653818 0.57784093018270 0.94625477506177 78.960 2 Se 0.85896487852359 0.91271010346182 0.49055103364452 78.960 3 Se 0.42215906981730 0.36841384487907 0.50944896635548 78.960 4 Se 0.63158615512093 0.14103512147641 0.05374522493823 78.960 5 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 6 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.681127180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.681127180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.009704119999999 Atomic positions (fractional): 1 Se 0.10920145217657 0.36392593535431 0.17971901291478 78.960 > 1 2 Se 0.60920145217657 0.36392593535431 0.17971901291478 78.960 > 1 3 Se 0.10920145217657 0.86392593535431 0.17971901291478 78.960 > 1 4 Se 0.60920145217657 0.86392593535431 0.17971901291478 78.960 > 1 5 Se 0.10920145217657 0.36392593535431 0.67971901291478 78.960 > 1 6 Se 0.60920145217657 0.36392593535431 0.67971901291478 78.960 > 1 7 Se 0.10920145217657 0.86392593535431 0.67971901291478 78.960 > 1 8 Se 0.60920145217657 0.86392593535431 0.67971901291478 78.960 > 1 9 Se 0.38607406464569 0.35920145217657 0.07028098708522 78.960 > 9 10 Se 0.88607406464569 0.35920145217657 0.07028098708522 78.960 > 9 11 Se 0.38607406464569 0.85920145217657 0.07028098708522 78.960 > 9 12 Se 0.88607406464569 0.85920145217657 0.07028098708522 78.960 > 9 13 Se 0.38607406464569 0.35920145217657 0.57028098708522 78.960 > 9 14 Se 0.88607406464569 0.35920145217657 0.57028098708522 78.960 > 9 15 Se 0.38607406464569 0.85920145217657 0.57028098708522 78.960 > 9 16 Se 0.88607406464569 0.85920145217657 0.57028098708522 78.960 > 9 17 Se 0.11392593535431 0.14079854782343 0.07028098708522 78.960 > 17 18 Se 0.61392593535431 0.14079854782343 0.07028098708522 78.960 > 17 19 Se 0.11392593535431 0.64079854782343 0.07028098708522 78.960 > 17 20 Se 0.61392593535431 0.64079854782343 0.07028098708522 78.960 > 17 21 Se 0.11392593535431 0.14079854782343 0.57028098708522 78.960 > 17 22 Se 0.61392593535431 0.14079854782343 0.57028098708522 78.960 > 17 23 Se 0.11392593535431 0.64079854782343 0.57028098708522 78.960 > 17 24 Se 0.61392593535431 0.64079854782343 0.57028098708522 78.960 > 17 25 Se 0.39079854782343 0.13607406464569 0.17971901291478 78.960 > 25 26 Se 0.89079854782343 0.13607406464569 0.17971901291478 78.960 > 25 27 Se 0.39079854782343 0.63607406464569 0.17971901291478 78.960 > 25 28 Se 0.89079854782343 0.63607406464569 0.17971901291478 78.960 > 25 29 Se 0.39079854782343 0.13607406464569 0.67971901291478 78.960 > 25 30 Se 0.89079854782343 0.13607406464569 0.67971901291478 78.960 > 25 31 Se 0.39079854782343 0.63607406464569 0.67971901291478 78.960 > 25 32 Se 0.89079854782343 0.63607406464569 0.67971901291478 78.960 > 25 33 Se 0.35920145217657 0.11392593535431 0.42971901291478 78.960 > 1 34 Se 0.85920145217657 0.11392593535431 0.42971901291478 78.960 > 1 35 Se 0.35920145217657 0.61392593535431 0.42971901291478 78.960 > 1 36 Se 0.85920145217657 0.61392593535431 0.42971901291478 78.960 > 1 37 Se 0.35920145217657 0.11392593535431 0.92971901291478 78.960 > 1 38 Se 0.85920145217657 0.11392593535431 0.92971901291478 78.960 > 1 39 Se 0.35920145217657 0.61392593535431 0.92971901291478 78.960 > 1 40 Se 0.85920145217657 0.61392593535431 0.92971901291478 78.960 > 1 41 Se 0.13607406464569 0.10920145217657 0.32028098708522 78.960 > 9 42 Se 0.63607406464569 0.10920145217657 0.32028098708522 78.960 > 9 43 Se 0.13607406464569 0.60920145217657 0.32028098708522 78.960 > 9 44 Se 0.63607406464569 0.60920145217657 0.32028098708522 78.960 > 9 45 Se 0.13607406464569 0.10920145217657 0.82028098708522 78.960 > 9 46 Se 0.63607406464569 0.10920145217657 0.82028098708522 78.960 > 9 47 Se 0.13607406464569 0.60920145217657 0.82028098708522 78.960 > 9 48 Se 0.63607406464569 0.60920145217657 0.82028098708522 78.960 > 9 49 Se 0.36392593535431 0.39079854782343 0.32028098708522 78.960 > 17 50 Se 0.86392593535431 0.39079854782343 0.32028098708522 78.960 > 17 51 Se 0.36392593535431 0.89079854782343 0.32028098708522 78.960 > 17 52 Se 0.86392593535431 0.89079854782343 0.32028098708522 78.960 > 17 53 Se 0.36392593535431 0.39079854782343 0.82028098708522 78.960 > 17 54 Se 0.86392593535431 0.39079854782343 0.82028098708522 78.960 > 17 55 Se 0.36392593535431 0.89079854782343 0.82028098708522 78.960 > 17 56 Se 0.86392593535431 0.89079854782343 0.82028098708522 78.960 > 17 57 Se 0.14079854782343 0.38607406464569 0.42971901291478 78.960 > 25 58 Se 0.64079854782343 0.38607406464569 0.42971901291478 78.960 > 25 59 Se 0.14079854782343 0.88607406464569 0.42971901291478 78.960 > 25 60 Se 0.64079854782343 0.88607406464569 0.42971901291478 78.960 > 25 61 Se 0.14079854782343 0.38607406464569 0.92971901291478 78.960 > 25 62 Se 0.64079854782343 0.38607406464569 0.92971901291478 78.960 > 25 63 Se 0.14079854782343 0.88607406464569 0.92971901291478 78.960 > 25 64 Se 0.64079854782343 0.88607406464569 0.92971901291478 78.960 > 25 65 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 65 66 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 65 67 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 65 68 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 65 69 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 65 70 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 65 71 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 65 72 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 65 73 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 73 74 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 73 75 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 73 76 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 73 77 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 73 78 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 73 79 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 73 80 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 73 81 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 65 82 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 65 83 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 65 84 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 65 85 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 65 86 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 65 87 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 65 88 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 65 89 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 73 90 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 73 91 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 73 92 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 73 93 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 73 94 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 73 95 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 73 96 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 73 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.0676507 0.0000005 0.0000000 -0.0000005 16.0676507 0.0000000 0.0000000 0.0000000 9.9088902 -------------------------- Born effective charges -------------------------- 1 Se -2.2823653 0.7042251 0.4490399 0.4764193 -2.0012578 0.3695647 0.4920462 0.5553137 -2.1060874 2 Se -2.0012578 -0.4764193 0.3695647 -0.7042251 -2.2823653 -0.4490399 0.5553137 -0.4920462 -2.1060874 3 Se -2.0012578 -0.4764193 -0.3695647 -0.7042251 -2.2823653 0.4490399 -0.5553137 0.4920462 -2.1060874 4 Se -2.2823653 0.7042251 -0.4490399 0.4764193 -2.0012578 -0.3695647 -0.4920462 -0.5553137 -2.1060874 5 In 2.6672444 -0.0732375 0.0000000 0.0732375 2.6672444 0.0000000 0.0000000 0.0000000 3.0270384 6 In 2.9228165 -0.7096779 0.0000000 0.7096779 2.9228165 0.0000000 0.0000000 0.0000000 2.8138830 7 Hg 2.9771853 0.3273037 0.0000000 -0.3273037 2.9771853 0.0000000 0.0000000 0.0000000 2.5834280 ---------------------------------------------------------------------------- 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (yx) -0.00000003 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:55:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:55:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.920281795000000 2.920281795000000 5.752426030000000 b 2.920281795000000 -2.920281795000000 5.752426030000000 c 2.920281795000000 2.920281795000000 -5.752426030000000 Atomic positions (fractional): 1 Se 0.08728989653818 0.57784093018270 0.94625477506177 78.960 2 Se 0.85896487852359 0.91271010346182 0.49055103364452 78.960 3 Se 0.42215906981730 0.36841384487907 0.50944896635548 78.960 4 Se 0.63158615512093 0.14103512147641 0.05374522493823 78.960 5 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 6 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.681127180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.681127180000001 0.000000000000000 c 0.000000000000000 0.000000000000000 23.009704119999999 Atomic positions (fractional): 1 Se 0.10920145217657 0.36392593535431 0.17971901291478 78.960 > 1 2 Se 0.60920145217657 0.36392593535431 0.17971901291478 78.960 > 1 3 Se 0.10920145217657 0.86392593535431 0.17971901291478 78.960 > 1 4 Se 0.60920145217657 0.86392593535431 0.17971901291478 78.960 > 1 5 Se 0.10920145217657 0.36392593535431 0.67971901291478 78.960 > 1 6 Se 0.60920145217657 0.36392593535431 0.67971901291478 78.960 > 1 7 Se 0.10920145217657 0.86392593535431 0.67971901291478 78.960 > 1 8 Se 0.60920145217657 0.86392593535431 0.67971901291478 78.960 > 1 9 Se 0.38607406464569 0.35920145217657 0.07028098708522 78.960 > 9 10 Se 0.88607406464569 0.35920145217657 0.07028098708522 78.960 > 9 11 Se 0.38607406464569 0.85920145217657 0.07028098708522 78.960 > 9 12 Se 0.88607406464569 0.85920145217657 0.07028098708522 78.960 > 9 13 Se 0.38607406464569 0.35920145217657 0.57028098708522 78.960 > 9 14 Se 0.88607406464569 0.35920145217657 0.57028098708522 78.960 > 9 15 Se 0.38607406464569 0.85920145217657 0.57028098708522 78.960 > 9 16 Se 0.88607406464569 0.85920145217657 0.57028098708522 78.960 > 9 17 Se 0.11392593535431 0.14079854782343 0.07028098708522 78.960 > 17 18 Se 0.61392593535431 0.14079854782343 0.07028098708522 78.960 > 17 19 Se 0.11392593535431 0.64079854782343 0.07028098708522 78.960 > 17 20 Se 0.61392593535431 0.64079854782343 0.07028098708522 78.960 > 17 21 Se 0.11392593535431 0.14079854782343 0.57028098708522 78.960 > 17 22 Se 0.61392593535431 0.14079854782343 0.57028098708522 78.960 > 17 23 Se 0.11392593535431 0.64079854782343 0.57028098708522 78.960 > 17 24 Se 0.61392593535431 0.64079854782343 0.57028098708522 78.960 > 17 25 Se 0.39079854782343 0.13607406464569 0.17971901291478 78.960 > 25 26 Se 0.89079854782343 0.13607406464569 0.17971901291478 78.960 > 25 27 Se 0.39079854782343 0.63607406464569 0.17971901291478 78.960 > 25 28 Se 0.89079854782343 0.63607406464569 0.17971901291478 78.960 > 25 29 Se 0.39079854782343 0.13607406464569 0.67971901291478 78.960 > 25 30 Se 0.89079854782343 0.13607406464569 0.67971901291478 78.960 > 25 31 Se 0.39079854782343 0.63607406464569 0.67971901291478 78.960 > 25 32 Se 0.89079854782343 0.63607406464569 0.67971901291478 78.960 > 25 33 Se 0.35920145217657 0.11392593535431 0.42971901291478 78.960 > 1 34 Se 0.85920145217657 0.11392593535431 0.42971901291478 78.960 > 1 35 Se 0.35920145217657 0.61392593535431 0.42971901291478 78.960 > 1 36 Se 0.85920145217657 0.61392593535431 0.42971901291478 78.960 > 1 37 Se 0.35920145217657 0.11392593535431 0.92971901291478 78.960 > 1 38 Se 0.85920145217657 0.11392593535431 0.92971901291478 78.960 > 1 39 Se 0.35920145217657 0.61392593535431 0.92971901291478 78.960 > 1 40 Se 0.85920145217657 0.61392593535431 0.92971901291478 78.960 > 1 41 Se 0.13607406464569 0.10920145217657 0.32028098708522 78.960 > 9 42 Se 0.63607406464569 0.10920145217657 0.32028098708522 78.960 > 9 43 Se 0.13607406464569 0.60920145217657 0.32028098708522 78.960 > 9 44 Se 0.63607406464569 0.60920145217657 0.32028098708522 78.960 > 9 45 Se 0.13607406464569 0.10920145217657 0.82028098708522 78.960 > 9 46 Se 0.63607406464569 0.10920145217657 0.82028098708522 78.960 > 9 47 Se 0.13607406464569 0.60920145217657 0.82028098708522 78.960 > 9 48 Se 0.63607406464569 0.60920145217657 0.82028098708522 78.960 > 9 49 Se 0.36392593535431 0.39079854782343 0.32028098708522 78.960 > 17 50 Se 0.86392593535431 0.39079854782343 0.32028098708522 78.960 > 17 51 Se 0.36392593535431 0.89079854782343 0.32028098708522 78.960 > 17 52 Se 0.86392593535431 0.89079854782343 0.32028098708522 78.960 > 17 53 Se 0.36392593535431 0.39079854782343 0.82028098708522 78.960 > 17 54 Se 0.86392593535431 0.39079854782343 0.82028098708522 78.960 > 17 55 Se 0.36392593535431 0.89079854782343 0.82028098708522 78.960 > 17 56 Se 0.86392593535431 0.89079854782343 0.82028098708522 78.960 > 17 57 Se 0.14079854782343 0.38607406464569 0.42971901291478 78.960 > 25 58 Se 0.64079854782343 0.38607406464569 0.42971901291478 78.960 > 25 59 Se 0.14079854782343 0.88607406464569 0.42971901291478 78.960 > 25 60 Se 0.64079854782343 0.88607406464569 0.42971901291478 78.960 > 25 61 Se 0.14079854782343 0.38607406464569 0.92971901291478 78.960 > 25 62 Se 0.64079854782343 0.38607406464569 0.92971901291478 78.960 > 25 63 Se 0.14079854782343 0.88607406464569 0.92971901291478 78.960 > 25 64 Se 0.64079854782343 0.88607406464569 0.92971901291478 78.960 > 25 65 In 0.25000000000000 0.00000000000000 0.12500000000000 114.818 > 65 66 In 0.75000000000000 0.00000000000000 0.12500000000000 114.818 > 65 67 In 0.25000000000000 0.50000000000000 0.12500000000000 114.818 > 65 68 In 0.75000000000000 0.50000000000000 0.12500000000000 114.818 > 65 69 In 0.25000000000000 0.00000000000000 0.62500000000000 114.818 > 65 70 In 0.75000000000000 0.00000000000000 0.62500000000000 114.818 > 65 71 In 0.25000000000000 0.50000000000000 0.62500000000000 114.818 > 65 72 In 0.75000000000000 0.50000000000000 0.62500000000000 114.818 > 65 73 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 > 73 74 In 0.75000000000000 0.25000000000000 0.00000000000000 114.818 > 73 75 In 0.25000000000000 0.75000000000000 0.00000000000000 114.818 > 73 76 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 > 73 77 In 0.25000000000000 0.25000000000000 0.50000000000000 114.818 > 73 78 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 > 73 79 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 > 73 80 In 0.75000000000000 0.75000000000000 0.50000000000000 114.818 > 73 81 In 0.00000000000000 0.25000000000000 0.37500000000000 114.818 > 65 82 In 0.50000000000000 0.25000000000000 0.37500000000000 114.818 > 65 83 In 0.00000000000000 0.75000000000000 0.37500000000000 114.818 > 65 84 In 0.50000000000000 0.75000000000000 0.37500000000000 114.818 > 65 85 In 0.00000000000000 0.25000000000000 0.87500000000000 114.818 > 65 86 In 0.50000000000000 0.25000000000000 0.87500000000000 114.818 > 65 87 In 0.00000000000000 0.75000000000000 0.87500000000000 114.818 > 65 88 In 0.50000000000000 0.75000000000000 0.87500000000000 114.818 > 65 89 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 73 90 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 73 91 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 73 92 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 73 93 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 73 94 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 73 95 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 73 96 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 73 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.0676507 0.0000005 0.0000000 -0.0000005 16.0676507 0.0000000 0.0000000 0.0000000 9.9088902 -------------------------- Born effective charges -------------------------- 1 Se -2.2823653 0.7042251 0.4490399 0.4764193 -2.0012578 0.3695647 0.4920462 0.5553137 -2.1060874 2 Se -2.0012578 -0.4764193 0.3695647 -0.7042251 -2.2823653 -0.4490399 0.5553137 -0.4920462 -2.1060874 3 Se -2.0012578 -0.4764193 -0.3695647 -0.7042251 -2.2823653 0.4490399 -0.5553137 0.4920462 -2.1060874 4 Se -2.2823653 0.7042251 -0.4490399 0.4764193 -2.0012578 -0.3695647 -0.4920462 -0.5553137 -2.1060874 5 In 2.6672444 -0.0732375 0.0000000 0.0732375 2.6672444 0.0000000 0.0000000 0.0000000 3.0270384 6 In 2.9228165 -0.7096779 0.0000000 0.7096779 2.9228165 0.0000000 0.0000000 0.0000000 2.8138830 7 Hg 2.9771853 0.3273037 0.0000000 -0.3273037 2.9771853 0.0000000 0.0000000 0.0000000 2.5834280 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 297, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.333 ( -0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 2.112 ( -0.000 0.000 0.000) 0.000 2.112 ( -0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 3.853 ( -0.000 0.000 0.000) 0.000 4.295 ( -0.000 0.000 0.000) 0.000 4.295 ( -0.000 0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.997 ( -0.000 0.000 0.000) 0.000 5.326 ( -0.000 0.000 0.000) 0.000 5.396 ( -0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.714 ( -0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.135 ( -0.000 0.000 0.000) 0.000 6.461 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 10.333 10.713 0.000) 14.884 0.533 ( 13.162 13.349 0.000) 18.747 0.737 ( 17.307 17.140 0.000) 24.358 1.336 ( -1.235 1.150 0.000) 1.688 1.413 ( 1.374 0.573 0.000) 1.489 1.431 ( -0.676 -1.971 -0.000) 2.084 2.069 ( -2.157 -2.178 -0.000) 3.065 2.089 ( -1.144 -1.314 -0.000) 1.742 2.714 ( -0.132 0.179 0.000) 0.222 3.845 ( -0.127 0.114 0.000) 0.170 4.284 ( -0.294 -0.906 -0.000) 0.953 4.449 ( -0.038 -2.419 -0.000) 2.419 4.697 ( -0.163 2.194 0.000) 2.200 4.974 ( -0.928 -1.104 -0.000) 1.443 5.318 ( -1.640 0.445 -0.000) 1.699 5.351 ( -0.365 -2.113 -0.000) 2.144 5.764 ( 1.836 2.147 0.000) 2.825 6.039 ( 4.582 2.298 0.000) 5.126 6.142 ( -0.681 1.349 0.000) 1.511 6.276 ( -0.075 0.303 0.000) 0.312 6.428 ( -1.391 -1.900 -0.000) 2.355 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 5.967 5.969 0.000) 8.440 0.961 ( 7.624 8.319 0.000) 11.284 1.211 ( 5.396 5.790 0.000) 7.914 1.324 ( -2.819 2.582 0.000) 3.822 1.380 ( 1.313 -2.762 -0.000) 3.058 1.438 ( 0.989 0.595 0.000) 1.154 1.967 ( -1.272 -4.403 -0.000) 4.583 2.030 ( -2.034 -0.828 -0.000) 2.196 2.727 ( 0.449 1.349 0.000) 1.421 3.888 ( 1.798 3.024 0.000) 3.518 4.254 ( 0.247 -1.940 -0.000) 1.956 4.372 ( -1.179 -3.919 -0.000) 4.092 4.720 ( -1.462 0.933 -0.000) 1.734 4.941 ( -0.469 -0.345 -0.000) 0.582 5.289 ( -2.442 1.774 0.000) 3.018 5.350 ( 2.215 -0.575 0.000) 2.288 5.832 ( 1.926 0.645 0.000) 2.031 6.141 ( 1.288 -0.387 0.000) 1.345 6.154 ( -0.936 1.423 0.000) 1.703 6.290 ( 0.440 0.909 0.000) 1.010 6.357 ( -0.849 -1.371 -0.000) 1.613 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 1.001 -1.119 -0.000) 1.502 1.051 ( -3.360 0.006 -0.000) 3.360 1.157 ( -5.109 -4.918 -0.000) 7.092 1.370 ( -1.949 3.649 0.000) 4.137 1.392 ( 2.911 -2.419 -0.000) 3.785 1.461 ( -1.317 0.758 -0.000) 1.519 1.878 ( 0.838 -3.795 -0.000) 3.886 2.025 ( 1.066 1.409 0.000) 1.767 2.794 ( 1.711 3.134 0.000) 3.570 4.008 ( 2.028 4.477 0.000) 4.915 4.228 ( 1.558 -2.262 -0.000) 2.747 4.290 ( 0.070 -2.821 -0.000) 2.822 4.664 ( -3.156 -1.798 -0.000) 3.633 4.952 ( -0.397 2.033 0.000) 2.072 5.292 ( -0.906 1.525 0.000) 1.774 5.405 ( 2.462 1.391 0.000) 2.828 5.838 ( 0.328 -2.746 -0.000) 2.765 6.078 ( -2.879 -1.995 -0.000) 3.503 6.155 ( -0.805 0.148 -0.000) 0.818 6.243 ( -1.609 -1.969 -0.000) 2.542 6.430 ( 2.906 3.077 0.000) 4.232 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.886 -2.185 -0.000) 2.358 0.931 ( -3.955 -4.124 -0.000) 5.714 1.019 ( -1.563 0.004 -0.000) 1.563 1.294 ( -3.294 -2.290 -0.000) 4.012 1.386 ( -0.269 0.463 0.000) 0.535 1.482 ( 0.473 0.307 0.000) 0.564 1.860 ( 1.081 -0.863 -0.000) 1.383 2.077 ( 0.942 0.920 0.000) 1.317 2.875 ( 1.008 1.663 0.000) 1.944 4.089 ( 0.129 1.599 0.000) 1.605 4.236 ( 1.409 -0.349 0.000) 1.451 4.273 ( 1.195 -0.859 -0.000) 1.472 4.570 ( -2.060 -1.458 -0.000) 2.523 4.982 ( -0.509 1.565 0.000) 1.646 5.310 ( 0.196 0.868 0.000) 0.890 5.471 ( 1.302 0.894 0.000) 1.580 5.760 ( -1.073 -2.738 -0.000) 2.941 6.015 ( -1.061 -0.471 -0.000) 1.161 6.123 ( -0.643 -1.222 -0.000) 1.381 6.206 ( -0.622 0.118 -0.000) 0.633 6.517 ( 1.277 1.294 0.000) 1.817 ======================= Grid point 9 (6/105) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -0.379 -10.884 -1.879) 11.052 0.786 ( 0.128 -10.496 -10.890) 15.125 1.090 ( -0.112 -12.889 -6.723) 14.537 1.333 ( -1.334 0.603 -0.515) 1.552 1.416 ( 0.145 -2.417 -1.633) 2.920 1.471 ( 0.968 -3.740 -0.222) 3.869 2.004 ( 0.402 3.761 0.033) 3.783 2.118 ( -0.059 -0.937 0.617) 1.124 2.663 ( -0.209 1.881 2.841) 3.413 3.864 ( -0.346 -0.885 -1.359) 1.658 4.300 ( 1.122 -0.405 0.625) 1.347 4.401 ( 0.822 0.114 2.762) 2.884 4.662 ( -1.526 2.852 0.196) 3.241 4.969 ( 0.262 1.621 -1.227) 2.050 5.242 ( -0.655 2.755 0.819) 2.948 5.424 ( 0.634 2.626 -4.707) 5.427 5.863 ( -0.314 -5.256 -0.319) 5.275 6.054 ( 0.616 -3.649 0.044) 3.701 6.173 ( -0.853 -2.079 -0.112) 2.249 6.252 ( 0.315 -2.067 1.857) 2.796 6.441 ( 0.062 5.103 -2.828) 5.835 ======================= Grid point 10 (7/105) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 7.118 -6.872 -7.557) 12.450 0.578 ( 7.247 -7.013 -9.874) 14.114 0.976 ( 12.274 -12.495 -12.621) 21.588 1.338 ( 1.064 0.595 -0.381) 1.277 1.391 ( 0.963 -1.249 1.049) 1.894 1.437 ( -0.110 -0.972 -0.518) 1.106 2.057 ( -2.026 1.816 1.427) 3.073 2.090 ( -0.612 0.654 -0.075) 0.899 2.691 ( -0.581 0.717 2.679) 2.834 3.861 ( 0.107 0.114 -1.342) 1.352 4.279 ( -1.085 0.171 0.370) 1.159 4.395 ( 1.584 -1.972 3.221) 4.096 4.714 ( -2.184 3.161 0.807) 3.926 4.986 ( -1.096 0.951 -1.123) 1.835 5.289 ( -1.966 2.485 -0.222) 3.176 5.467 ( -2.825 2.034 -6.476) 7.352 5.778 ( 2.082 -1.323 -1.182) 2.735 6.027 ( 3.768 -5.203 0.895) 6.486 6.140 ( 1.166 0.508 0.128) 1.279 6.224 ( 1.729 -2.312 2.374) 3.738 6.504 ( -4.352 4.309 -4.120) 7.381 ======================= Grid point 12 (8/105) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 6.764 3.312 2.864) 8.058 0.956 ( 7.408 -0.439 -4.110) 8.483 1.209 ( 1.017 -0.719 -0.847) 1.507 1.296 ( -2.073 -0.342 -2.107) 2.976 1.463 ( 1.802 -1.616 -0.459) 2.464 1.601 ( 6.960 -0.401 -3.699) 7.892 1.965 ( -1.178 0.894 -0.714) 1.642 2.101 ( 0.983 -3.517 0.144) 3.655 2.644 ( -2.028 2.916 1.930) 4.042 3.909 ( 3.361 1.135 -1.336) 3.791 4.310 ( 1.347 -1.515 0.217) 2.039 4.383 ( -2.852 -0.194 2.421) 3.746 4.601 ( -2.171 0.272 1.225) 2.507 4.943 ( -1.193 -0.242 -1.363) 1.827 5.198 ( -2.243 1.454 -0.080) 2.674 5.411 ( -0.166 0.761 -2.083) 2.224 5.941 ( 5.704 -2.561 0.504) 6.273 6.116 ( 0.750 0.914 0.377) 1.241 6.188 ( -0.367 -1.760 -0.454) 1.855 6.295 ( 2.162 1.313 -0.363) 2.555 6.350 ( -2.969 -0.776 -0.446) 3.101 ======================= Grid point 13 (9/105) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -2.444 0.259 0.373) 2.485 1.027 ( 4.400 -1.372 0.029) 4.609 1.170 ( -2.295 -4.908 -0.712) 5.464 1.268 ( 1.426 -0.253 1.030) 1.777 1.457 ( 0.638 -0.141 -1.860) 1.971 1.609 ( 2.282 -6.403 -1.703) 7.007 1.952 ( -2.180 -1.067 -0.676) 2.519 2.052 ( 2.383 -3.419 1.313) 4.369 2.714 ( -0.551 6.412 -0.228) 6.439 4.015 ( 3.814 1.871 -0.953) 4.353 4.291 ( -0.001 -2.162 0.469) 2.212 4.327 ( -1.201 -0.489 1.088) 1.693 4.567 ( -2.261 0.137 1.867) 2.936 4.919 ( -0.675 0.178 -1.154) 1.348 5.215 ( -1.236 3.459 -1.115) 3.838 5.443 ( 1.426 1.287 -0.380) 1.958 5.959 ( 2.672 -5.269 0.977) 5.988 6.082 ( -2.046 -2.746 -0.877) 3.535 6.157 ( 1.297 -0.027 0.111) 1.303 6.260 ( -1.679 -2.799 0.143) 3.267 6.401 ( 1.103 3.998 -0.253) 4.155 ======================= Grid point 14 (10/105) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -1.438 -0.172 -2.740) 3.099 0.980 ( -2.961 -4.858 -0.680) 5.730 1.090 ( 4.762 -3.220 0.506) 5.771 1.277 ( 1.153 -1.060 1.660) 2.282 1.467 ( 1.072 -1.112 -0.558) 1.642 1.542 ( 2.478 -4.283 -2.900) 5.736 1.870 ( -2.404 -1.320 0.632) 2.814 2.053 ( 1.875 -1.691 2.371) 3.464 2.817 ( -1.327 5.086 -0.648) 5.296 4.101 ( 2.374 0.962 -0.548) 2.620 4.227 ( -3.400 -0.551 0.733) 3.521 4.317 ( 0.665 -1.061 0.166) 1.263 4.530 ( -0.597 -0.532 1.233) 1.469 4.939 ( 0.721 1.640 -0.000) 1.791 5.262 ( -1.232 3.163 -2.073) 3.977 5.500 ( 1.478 0.974 0.390) 1.813 5.846 ( -0.689 -5.408 0.152) 5.454 6.041 ( 1.814 -2.225 -0.114) 2.873 6.155 ( 0.156 -2.634 0.285) 2.654 6.209 ( 0.717 -0.075 -0.219) 0.754 6.476 ( -0.812 3.056 0.161) 3.166 ======================= Grid point 15 (11/105) ======================= q-point: (-0.24 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -0.061 0.502 -3.784) 3.818 0.976 ( 5.038 2.746 -0.647) 5.774 1.117 ( 3.917 -2.781 0.543) 4.835 1.298 ( 2.433 -0.849 4.000) 4.758 1.480 ( 2.846 -1.181 -0.895) 3.208 1.523 ( 2.185 -2.355 -2.062) 3.817 1.840 ( 0.091 0.795 -1.608) 1.797 2.047 ( 0.697 -1.472 2.272) 2.795 2.833 ( -3.803 1.709 -0.004) 4.169 4.125 ( -1.197 0.540 0.465) 1.393 4.197 ( 0.775 -0.163 -0.432) 0.902 4.269 ( -2.005 -2.002 -1.424) 3.172 4.549 ( 1.700 1.474 1.716) 2.830 4.983 ( 0.833 0.584 1.741) 2.016 5.256 ( -3.896 1.475 -2.214) 4.718 5.506 ( -0.467 -1.616 0.340) 1.716 5.817 ( 3.919 -0.669 -0.921) 4.081 6.050 ( 2.563 -1.093 0.177) 2.792 6.135 ( 1.271 -0.211 -0.019) 1.289 6.232 ( 1.601 -0.490 0.288) 1.699 6.477 ( -2.869 0.804 0.207) 2.986 ======================= Grid point 16 (12/105) ======================= q-point: (-0.24 -0.01 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 1.196 1.172 -1.568) 2.294 1.085 ( -1.595 -4.248 2.562) 5.211 1.154 ( 4.930 2.964 -0.239) 5.758 1.317 ( 1.925 -0.989 1.753) 2.785 1.496 ( 1.478 -2.082 -2.597) 3.642 1.565 ( 5.091 -1.218 0.306) 5.243 1.888 ( 1.749 1.045 -3.273) 3.855 2.043 ( 1.660 -0.254 0.066) 1.681 2.751 ( -5.343 -0.321 1.206) 5.487 4.087 ( -2.676 -5.292 -1.043) 6.021 4.156 ( 0.240 2.303 0.471) 2.363 4.283 ( 2.030 1.304 -1.523) 2.853 4.625 ( 1.291 2.621 2.220) 3.669 4.971 ( -0.754 -1.563 1.047) 2.027 5.220 ( -3.477 2.898 -0.672) 4.576 5.442 ( -1.369 -2.335 -0.207) 2.715 5.902 ( 5.042 -1.534 -1.256) 5.418 6.102 ( 2.636 1.181 -0.002) 2.888 6.181 ( 1.909 1.152 -0.212) 2.240 6.245 ( 0.731 -0.541 0.572) 1.074 6.410 ( -3.180 -1.124 0.058) 3.374 ======================= Grid point 17 (13/105) ======================= q-point: (-0.24 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -4.391 -6.136 4.504) 8.787 0.931 ( 1.333 -7.522 -4.723) 8.981 1.228 ( 0.605 -0.890 -0.780) 1.329 1.335 ( -0.585 1.262 -1.281) 1.891 1.477 ( 0.937 -2.765 -3.034) 4.210 1.564 ( 1.232 -6.673 -1.530) 6.956 1.929 ( 0.767 2.085 -1.659) 2.772 2.100 ( 3.046 -0.086 -0.561) 3.098 2.664 ( -3.392 0.929 2.719) 4.446 3.935 ( -2.193 -4.251 -1.335) 4.966 4.241 ( 2.983 1.820 1.504) 3.804 4.350 ( 1.444 2.127 -1.292) 2.877 4.666 ( -1.252 1.359 2.413) 3.039 4.941 ( -0.260 0.369 -0.722) 0.851 5.223 ( -2.129 2.604 0.693) 3.435 5.395 ( -0.390 -0.266 -1.922) 1.980 5.923 ( 3.409 -4.425 -0.368) 5.597 6.133 ( -1.279 -1.214 -0.606) 1.864 6.209 ( 0.818 -1.824 -0.176) 2.007 6.262 ( 0.222 1.439 0.939) 1.733 6.362 ( -0.006 1.076 -0.806) 1.344 ======================= Grid point 18 (14/105) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -0.019 -1.330 0.596) 1.457 1.151 ( 0.463 -1.528 -2.028) 2.581 1.283 ( -0.301 -1.044 0.833) 1.370 1.339 ( -0.076 0.300 -1.410) 1.443 1.514 ( -0.653 -0.411 0.343) 0.844 1.737 ( 0.675 -1.172 -1.810) 2.260 1.989 ( 0.466 -0.776 -1.509) 1.760 2.117 ( -0.691 -0.134 1.123) 1.326 2.527 ( 0.184 0.516 1.381) 1.486 4.024 ( -0.966 -3.733 -1.866) 4.284 4.192 ( 1.537 3.384 1.784) 4.122 4.374 ( -0.393 -0.213 -0.317) 0.548 4.587 ( -0.452 0.105 0.871) 0.987 4.949 ( 0.384 0.768 -0.654) 1.079 5.150 ( -0.293 0.460 0.950) 1.096 5.416 ( 0.304 1.035 -1.274) 1.670 6.059 ( 0.373 -4.324 0.124) 4.341 6.129 ( -1.155 -0.229 0.275) 1.209 6.192 ( 0.047 2.432 -0.448) 2.473 6.302 ( 1.446 0.419 -1.028) 1.823 6.326 ( -0.875 -0.242 0.861) 1.251 ======================= Grid point 19 (15/105) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 1.832 -3.019 -0.655) 3.592 1.061 ( -4.163 -5.163 -4.449) 7.986 1.220 ( -1.540 -1.352 0.065) 2.050 1.342 ( -0.744 0.919 -2.099) 2.409 1.473 ( -0.372 -1.915 -0.540) 2.024 1.689 ( -1.416 -2.423 -3.815) 4.736 1.963 ( -1.010 -0.732 1.114) 1.672 2.099 ( -0.648 0.801 0.370) 1.095 2.593 ( 4.396 -0.104 2.243) 4.937 3.950 ( 1.197 -3.214 -2.273) 4.115 4.296 ( 1.475 1.550 2.037) 2.954 4.326 ( -2.634 -0.033 1.255) 2.918 4.578 ( -0.941 1.055 1.057) 1.765 4.979 ( -0.273 1.181 -1.782) 2.155 5.181 ( 1.608 1.747 1.502) 2.809 5.472 ( 0.922 2.672 -3.100) 4.195 5.930 ( -2.785 -4.861 0.421) 5.618 6.109 ( 0.503 -0.976 0.300) 1.138 6.201 ( -0.770 -0.305 -0.749) 1.117 6.293 ( -0.011 -2.070 0.501) 2.130 6.368 ( -0.004 3.776 -0.998) 3.906 ======================= Grid point 20 (16/105) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 2.254 -2.216 -3.288) 4.561 0.910 ( 1.945 -2.516 -3.947) 5.069 1.201 ( -0.470 0.852 -0.432) 1.064 1.345 ( -1.084 0.905 -0.207) 1.427 1.465 ( 2.615 -0.385 -1.873) 3.240 1.626 ( -0.667 -1.581 -3.957) 4.313 1.945 ( -1.158 1.106 3.081) 3.473 2.111 ( -0.122 0.726 -2.659) 2.759 2.637 ( 2.709 -3.045 3.468) 5.351 3.946 ( 3.271 -2.068 -2.312) 4.507 4.239 ( -2.668 -0.202 -0.022) 2.676 4.360 ( 0.158 1.207 1.677) 2.073 4.592 ( -0.703 1.533 3.074) 3.506 4.977 ( -1.411 0.739 -1.402) 2.122 5.237 ( 0.373 0.303 1.222) 1.313 5.503 ( -1.911 0.727 -3.596) 4.137 5.844 ( 0.863 -0.497 -0.360) 1.059 6.126 ( 1.573 0.678 0.418) 1.763 6.179 ( 0.609 -1.173 -0.868) 1.581 6.257 ( 0.424 -1.907 0.629) 2.052 6.411 ( -2.420 2.606 -1.085) 3.718 ======================= Grid point 21 (17/105) ======================= q-point: (-0.47 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 3.058 -1.823 -0.299) 3.573 1.045 ( 4.829 4.206 -4.841) 8.028 1.231 ( 1.154 1.859 0.439) 2.232 1.342 ( -0.233 0.365 0.103) 0.446 1.520 ( 1.405 -0.527 0.494) 1.580 1.640 ( 3.067 2.126 -5.656) 6.777 1.957 ( -0.555 1.757 -0.087) 1.845 2.118 ( 0.132 0.140 -1.300) 1.314 2.586 ( 0.087 -4.342 4.088) 5.964 3.978 ( 4.286 -2.338 -2.482) 5.477 4.215 ( -2.345 1.846 0.752) 3.077 4.371 ( -0.639 0.873 -0.509) 1.196 4.598 ( -0.492 0.279 3.490) 3.536 4.961 ( -1.413 0.521 -1.053) 1.838 5.196 ( -1.612 -1.911 1.736) 3.044 5.452 ( -2.510 -0.436 -3.097) 4.010 5.933 ( 4.351 2.820 -0.539) 5.213 6.143 ( 1.048 -1.471 -0.143) 1.812 6.210 ( 1.376 0.206 0.138) 1.398 6.251 ( 0.665 1.293 -0.166) 1.463 6.376 ( -3.212 -0.029 -0.353) 3.232 ======================= Grid point 23 (18/105) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -1.411 1.980 -1.175) 2.700 1.110 ( -2.140 -3.240 2.168) 4.447 1.250 ( -0.620 -3.642 -0.220) 3.701 1.333 ( 0.684 -1.008 -0.547) 1.336 1.524 ( 0.600 0.431 -1.521) 1.691 1.687 ( -1.723 -4.139 3.541) 5.713 1.961 ( -0.956 -2.211 0.262) 2.423 2.108 ( 1.153 -1.609 1.459) 2.459 2.590 ( -0.296 6.018 -2.382) 6.479 4.055 ( -2.237 2.111 1.177) 3.293 4.172 ( 0.658 -0.411 0.368) 0.859 4.358 ( 0.658 -1.861 1.021) 2.223 4.587 ( 0.769 -0.463 -2.207) 2.382 4.945 ( 0.151 -0.056 -0.340) 0.376 5.173 ( 0.880 2.052 -0.660) 2.328 5.423 ( 0.477 1.032 1.049) 1.546 6.013 ( -3.443 -3.693 0.793) 5.111 6.144 ( 0.934 -0.919 0.063) 1.312 6.192 ( 2.441 0.492 -0.522) 2.544 6.266 ( -1.306 -2.097 0.866) 2.618 6.354 ( -0.037 2.109 -0.643) 2.205 ======================= Grid point 24 (19/105) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -3.023 2.798 -2.158) 4.650 0.976 ( -4.156 -2.351 2.527) 5.403 1.184 ( 1.236 -2.738 0.580) 3.059 1.322 ( 1.257 -1.879 0.119) 2.263 1.514 ( -1.932 -0.930 0.671) 2.247 1.601 ( 1.193 -2.119 4.039) 4.715 1.924 ( 1.008 -1.386 -2.626) 3.135 2.096 ( 1.478 -2.247 2.999) 4.028 2.687 ( -2.319 5.642 -2.308) 6.522 4.028 ( -5.029 2.713 2.548) 6.257 4.189 ( 2.474 -0.683 -0.219) 2.576 4.347 ( 1.315 -1.342 0.627) 1.980 4.582 ( 0.449 -1.383 -3.599) 3.882 4.953 ( 0.935 -0.314 0.289) 1.028 5.238 ( 0.359 2.269 -1.502) 2.745 5.469 ( 1.502 1.119 2.662) 3.255 5.878 ( -2.589 -2.635 0.563) 3.737 6.135 ( 0.973 -1.965 0.050) 2.193 6.190 ( -0.998 -1.929 0.534) 2.237 6.245 ( 1.748 0.150 -0.512) 1.828 6.392 ( -0.505 1.892 0.408) 2.000 ======================= Grid point 25 (20/105) ======================= q-point: ( 0.53 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -2.894 3.120 -1.644) 4.563 0.985 ( 3.021 4.419 2.241) 5.803 1.184 ( 2.202 -0.838 1.029) 2.570 1.312 ( 2.143 -2.259 1.548) 3.478 1.482 ( -0.943 1.222 1.979) 2.510 1.632 ( 3.990 -0.580 1.688) 4.371 1.940 ( 1.525 0.368 -3.606) 3.932 2.078 ( 1.610 -2.489 2.372) 3.797 2.691 ( -5.350 2.392 -1.043) 5.952 3.993 ( -3.310 2.737 2.399) 4.919 4.255 ( 3.514 1.261 -0.303) 3.745 4.329 ( -0.732 -2.104 -2.304) 3.205 4.562 ( 0.734 -1.374 -1.532) 2.185 4.964 ( 0.983 -0.619 1.416) 1.831 5.227 ( -2.818 -0.692 -1.347) 3.199 5.485 ( -0.347 -1.185 2.759) 3.022 5.878 ( 2.458 2.821 -0.551) 3.782 6.114 ( 0.169 -0.396 -0.456) 0.627 6.174 ( 1.946 -1.456 1.126) 2.678 6.276 ( 1.644 -0.300 -0.520) 1.750 6.390 ( -2.216 0.615 0.786) 2.430 ======================= Grid point 26 (21/105) ======================= q-point: ( 0.53 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -1.991 1.430 -0.864) 2.599 1.122 ( 3.080 1.170 2.110) 3.912 1.246 ( 3.342 1.081 -1.640) 3.876 1.327 ( 1.558 -0.351 2.786) 3.212 1.505 ( 0.112 1.384 1.445) 2.004 1.706 ( 3.730 -0.260 -0.252) 3.747 1.977 ( 1.477 -0.098 0.098) 1.483 2.088 ( 2.079 0.299 -1.549) 2.609 2.594 ( -6.031 -0.092 0.333) 6.040 4.022 ( -0.685 3.944 1.940) 4.448 4.227 ( -2.108 -4.561 -3.226) 5.971 4.344 ( 2.626 0.984 -0.381) 2.830 4.573 ( 0.955 0.476 0.433) 1.152 4.955 ( -0.120 -1.099 1.483) 1.850 5.164 ( -1.841 -0.093 -1.120) 2.157 5.433 ( -1.326 -1.383 1.370) 2.356 6.017 ( 3.825 3.454 -1.170) 5.285 6.124 ( 0.293 0.581 -0.156) 0.670 6.182 ( 1.082 -1.402 1.199) 2.139 6.292 ( 1.614 -1.407 -0.912) 2.327 6.349 ( -2.569 0.676 0.934) 2.816 ======================= Grid point 27 (22/105) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.582 7.539 -2.796) 8.062 0.957 ( -0.777 7.404 7.211) 10.364 1.220 ( 0.759 2.348 1.972) 3.159 1.312 ( 1.347 -1.517 1.934) 2.803 1.485 ( 0.359 3.158 1.119) 3.370 1.589 ( -1.301 8.707 1.930) 9.013 1.948 ( -1.004 -1.741 0.844) 2.180 2.135 ( -0.182 0.787 -0.433) 0.916 2.621 ( 0.699 -2.572 -2.731) 3.816 3.905 ( 0.757 3.577 1.308) 3.883 4.301 ( -2.598 -0.861 -1.879) 3.320 4.371 ( -0.801 -2.163 -0.222) 2.318 4.626 ( 2.423 -1.270 -0.820) 2.856 4.942 ( -0.253 -1.043 1.120) 1.551 5.192 ( 0.837 -2.721 -0.093) 2.849 5.397 ( -0.565 -0.149 1.706) 1.803 5.968 ( -0.517 5.587 -0.354) 5.622 6.106 ( 0.551 1.897 0.295) 1.997 6.211 ( 0.591 1.096 -0.160) 1.255 6.273 ( -0.842 -0.038 0.374) 0.922 6.363 ( 0.223 -2.489 0.462) 2.542 ======================= Grid point 28 (23/105) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 1.130 -1.136 -2.238) 2.752 1.065 ( -0.268 6.292 0.924) 6.365 1.223 ( -2.156 -1.639 2.186) 3.481 1.328 ( 0.986 1.043 1.872) 2.359 1.522 ( -1.052 1.765 0.276) 2.073 1.667 ( -5.124 3.832 -1.012) 6.478 1.921 ( -1.509 1.032 2.652) 3.221 2.091 ( -3.096 -1.074 0.394) 3.301 2.644 ( 5.470 -1.175 -2.218) 6.018 4.031 ( 2.659 5.448 0.863) 6.123 4.183 ( -2.315 -3.912 -1.070) 4.670 4.330 ( -2.382 -0.160 1.419) 2.777 4.631 ( 0.715 -2.360 -1.518) 2.896 4.951 ( 1.128 1.402 -0.188) 1.809 5.165 ( 2.144 -3.057 0.955) 3.854 5.421 ( 0.791 2.156 -0.494) 2.349 5.996 ( -4.652 2.720 0.643) 5.427 6.138 ( -0.897 -0.704 0.322) 1.185 6.204 ( 0.096 -1.814 -0.547) 1.898 6.251 ( -0.446 1.200 0.549) 1.393 6.366 ( 1.317 0.547 -0.441) 1.493 ======================= Grid point 29 (24/105) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -0.334 -1.283 0.766) 1.531 1.085 ( -5.602 -3.371 0.283) 6.544 1.162 ( -0.840 3.165 -0.912) 3.400 1.341 ( -1.989 1.090 -3.086) 3.830 1.526 ( -0.965 0.550 0.449) 1.198 1.592 ( -5.898 2.170 0.600) 6.313 1.873 ( -3.253 -0.840 3.018) 4.516 2.056 ( -0.378 1.232 -0.138) 1.296 2.739 ( 5.998 -1.743 -0.850) 6.303 4.089 ( 1.710 -2.779 -1.394) 3.548 4.202 ( 1.922 4.573 1.938) 5.326 4.268 ( -2.916 -0.415 0.882) 3.075 4.576 ( -0.999 -2.192 -1.238) 2.708 4.996 ( -0.273 0.703 -2.092) 2.223 5.179 ( 3.859 -0.886 2.264) 4.561 5.489 ( 1.083 2.469 -0.988) 2.872 5.903 ( -4.908 -1.397 1.158) 5.233 6.097 ( -1.925 0.389 0.204) 1.974 6.170 ( -2.330 0.532 -0.522) 2.447 6.260 ( -1.083 0.666 -0.137) 1.279 6.417 ( 3.171 -0.410 -0.299) 3.211 ======================= Grid point 30 (25/105) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -0.540 0.888 -0.756) 1.285 0.956 ( -1.063 1.003 0.308) 1.494 1.171 ( -3.250 2.458 -0.607) 4.120 1.312 ( -2.280 0.548 -2.098) 3.146 1.497 ( -1.982 0.449 0.463) 2.084 1.588 ( -2.333 4.518 1.304) 5.250 1.834 ( 0.740 0.276 1.250) 1.478 2.082 ( -1.010 2.172 -0.582) 2.465 2.770 ( 3.557 -4.921 0.240) 6.076 4.109 ( 3.239 -1.252 -0.746) 3.552 4.190 ( -1.808 -0.265 -0.248) 1.845 4.314 ( 1.142 2.084 0.749) 2.492 4.533 ( -0.745 -0.334 -0.451) 0.932 4.965 ( -1.813 -0.850 -1.008) 2.242 5.232 ( 1.998 -1.332 2.335) 3.350 5.523 ( -0.859 0.200 -1.124) 1.429 5.840 ( -0.421 1.831 0.179) 1.887 6.085 ( -2.036 2.306 0.275) 3.089 6.160 ( -0.939 2.251 -0.415) 2.474 6.238 ( -1.839 0.160 0.013) 1.846 6.445 ( 2.211 -2.419 -0.256) 3.287 ======================= Grid point 31 (26/105) ======================= q-point: ( 0.29 -0.04 -0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 1.958 0.029 -0.432) 2.005 1.078 ( 1.256 4.550 -1.418) 4.929 1.152 ( -2.331 3.360 0.690) 4.147 1.297 ( -1.228 1.379 0.062) 1.848 1.472 ( -1.031 -0.365 2.275) 2.524 1.654 ( -2.258 6.900 0.095) 7.261 1.901 ( 2.941 1.815 -0.502) 3.492 2.098 ( -2.126 2.968 -1.030) 3.793 2.694 ( 1.639 -7.555 0.803) 7.772 4.085 ( -3.024 -0.673 0.179) 3.103 4.227 ( 4.742 -0.939 -1.333) 5.015 4.342 ( -1.204 1.658 -0.845) 2.217 4.538 ( 0.978 0.308 0.292) 1.066 4.924 ( -1.262 0.123 0.652) 1.426 5.199 ( 0.445 -3.403 1.770) 3.862 5.477 ( -2.022 -1.247 -1.114) 2.623 5.948 ( 3.095 4.911 -0.481) 5.824 6.094 ( -2.552 3.095 0.378) 4.029 6.194 ( -2.409 0.160 -0.135) 2.418 6.227 ( 1.615 2.747 -0.074) 3.187 6.407 ( 0.418 -3.854 0.034) 3.877 ======================= Grid point 32 (27/105) ======================= q-point: ( 0.29 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.506 -1.863 -3.152) 3.696 1.068 ( -5.014 1.997 2.537) 5.964 1.229 ( 0.664 1.345 2.724) 3.110 1.275 ( -1.767 0.535 1.831) 2.600 1.482 ( -0.250 2.418 0.327) 2.453 1.713 ( -4.499 3.831 -0.069) 5.910 1.954 ( 0.480 -0.459 1.285) 1.446 2.125 ( -1.451 3.144 -1.396) 3.734 2.600 ( 2.474 -4.723 -0.617) 5.367 3.991 ( -5.024 -0.594 0.844) 5.129 4.292 ( 4.882 -2.030 -2.244) 5.744 4.349 ( -1.080 1.501 -0.255) 1.867 4.570 ( 1.235 0.925 -0.249) 1.563 4.926 ( 0.358 0.577 1.102) 1.295 5.159 ( 1.656 -2.116 1.278) 2.976 5.423 ( -1.333 -0.812 -0.331) 1.596 6.043 ( -4.191 3.498 -1.141) 5.577 6.125 ( 0.415 0.869 0.096) 0.968 6.157 ( 1.117 0.696 0.962) 1.631 6.309 ( 1.506 1.644 -0.585) 2.305 6.331 ( -1.214 -2.665 0.620) 2.993 ======================= Grid point 34 (28/105) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -10.382 6.346 -1.598) 12.272 0.762 ( -10.260 -0.106 7.345) 12.618 1.167 ( -6.763 4.753 4.573) 9.447 1.353 ( 0.202 0.264 -0.378) 0.503 1.421 ( -2.756 0.686 3.629) 4.608 1.458 ( -3.102 0.484 1.918) 3.679 1.992 ( 4.034 -0.742 -0.000) 4.102 2.093 ( -0.499 -2.353 0.475) 2.451 2.679 ( 0.677 1.303 -2.900) 3.251 3.877 ( -1.795 1.012 1.353) 2.465 4.262 ( 0.766 -1.864 -0.754) 2.152 4.393 ( 1.656 -0.489 -0.471) 1.790 4.686 ( 0.946 0.479 -2.533) 2.746 4.960 ( 1.433 -0.512 1.088) 1.871 5.258 ( 1.388 0.742 -1.372) 2.088 5.415 ( 2.233 -0.192 4.687) 5.196 5.840 ( -4.058 -1.630 0.712) 4.431 6.092 ( -2.994 3.478 0.417) 4.608 6.173 ( -1.906 -0.894 -0.081) 2.107 6.255 ( -1.454 0.649 -1.986) 2.546 6.420 ( 4.206 -1.933 2.595) 5.306 ======================= Grid point 35 (29/105) ======================= q-point: ( 0.29 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -5.331 9.566 0.536) 10.964 0.774 ( -1.032 11.170 5.744) 12.603 1.162 ( -4.503 5.852 4.107) 8.449 1.324 ( -0.748 -0.887 1.737) 2.089 1.417 ( -0.022 2.328 1.037) 2.549 1.486 ( -0.764 4.173 2.880) 5.128 2.006 ( 0.221 -2.917 -0.345) 2.946 2.088 ( 2.705 0.340 0.453) 2.764 2.674 ( -1.259 -1.147 -2.606) 3.113 3.867 ( -0.882 1.042 1.408) 1.961 4.287 ( 1.895 0.940 -0.217) 2.127 4.413 ( 0.546 -0.283 -2.679) 2.749 4.652 ( -0.768 -3.090 -1.427) 3.489 4.966 ( 0.600 -1.149 1.205) 1.770 5.242 ( -0.665 -2.390 -0.731) 2.586 5.429 ( 0.288 -1.664 4.747) 5.039 5.839 ( 1.145 4.698 0.237) 4.842 6.099 ( -2.777 1.605 -0.725) 3.288 6.157 ( 0.352 2.609 0.379) 2.660 6.260 ( -0.540 1.608 -0.908) 1.924 6.421 ( 1.980 -4.204 2.188) 5.136 ======================= Grid point 36 (30/105) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 1.177 16.877 0.000) 16.918 0.346 ( -0.787 17.133 0.000) 17.152 0.534 ( -0.084 26.770 0.000) 26.771 1.339 ( 1.203 0.274 0.000) 1.234 1.398 ( -0.725 1.307 0.000) 1.495 1.449 ( -0.351 -0.910 -0.000) 0.975 2.078 ( 0.025 -3.348 -0.000) 3.348 2.115 ( -0.075 0.265 0.000) 0.275 2.711 ( 0.154 -0.482 -0.000) 0.507 3.847 ( 0.064 -0.450 -0.000) 0.455 4.298 ( -0.208 0.246 0.000) 0.322 4.466 ( -1.601 -0.407 -0.000) 1.652 4.667 ( 1.548 -0.687 0.000) 1.694 4.984 ( -0.054 -1.224 -0.000) 1.225 5.316 ( 0.378 -1.457 -0.000) 1.505 5.370 ( -0.307 -1.845 -0.000) 1.871 5.760 ( 0.406 4.328 0.000) 4.347 5.993 ( -1.288 2.932 0.000) 3.203 6.143 ( 1.011 0.946 0.000) 1.384 6.276 ( 0.129 0.414 0.000) 0.434 6.443 ( -0.252 -1.836 -0.000) 1.853 ======================= Grid point 37 (31/105) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 3.803 11.879 0.000) 12.472 0.775 ( 10.614 11.571 0.000) 15.702 1.065 ( 7.527 14.943 0.000) 16.732 1.359 ( 0.747 -0.928 -0.000) 1.192 1.381 ( -1.760 -0.689 -0.000) 1.890 1.443 ( -1.326 2.984 0.000) 3.265 1.989 ( -0.936 -4.875 -0.000) 4.964 2.087 ( -3.203 0.344 -0.000) 3.222 2.710 ( 1.175 -0.575 0.000) 1.308 3.862 ( 1.005 1.844 0.000) 2.100 4.272 ( -2.048 -0.335 -0.000) 2.075 4.396 ( -1.498 -3.223 -0.000) 3.554 4.714 ( 2.261 -0.262 0.000) 2.276 4.948 ( -0.391 -1.352 -0.000) 1.407 5.298 ( 2.022 -3.189 -0.000) 3.777 5.336 ( -1.277 1.400 0.000) 1.895 5.832 ( -1.745 4.442 0.000) 4.773 6.086 ( 3.452 2.540 0.000) 4.286 6.174 ( -0.731 1.702 0.000) 1.853 6.290 ( -0.162 0.925 0.000) 0.940 6.378 ( -1.113 -2.986 -0.000) 3.187 ======================= Grid point 38 (32/105) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -0.006 4.150 0.000) 4.150 1.066 ( 2.835 3.017 0.000) 4.140 1.227 ( -1.372 -2.959 -0.000) 3.261 1.326 ( 2.623 -1.545 0.000) 3.044 1.408 ( -2.002 4.993 0.000) 5.379 1.501 ( -2.435 4.527 0.000) 5.140 1.879 ( -0.993 -3.860 -0.000) 3.986 2.033 ( -2.103 0.626 -0.000) 2.195 2.751 ( 2.735 1.119 0.000) 2.955 3.966 ( 2.402 5.073 0.000) 5.613 4.218 ( -0.844 -2.048 -0.000) 2.216 4.302 ( -1.269 -3.167 -0.000) 3.411 4.705 ( -0.953 -2.197 -0.000) 2.395 4.948 ( 0.742 1.134 0.000) 1.355 5.281 ( 2.111 -2.662 -0.000) 3.397 5.376 ( 0.533 3.063 0.000) 3.109 5.855 ( -2.284 1.647 0.000) 2.816 6.124 ( -1.516 -1.165 -0.000) 1.912 6.180 ( -1.595 1.024 -0.000) 1.895 6.269 ( -0.981 -2.100 -0.000) 2.318 6.374 ( 2.532 2.251 0.000) 3.388 ======================= Grid point 39 (33/105) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -2.025 -1.848 -0.000) 2.742 1.034 ( -6.122 -3.274 -0.000) 6.943 1.084 ( -4.192 -0.246 -0.000) 4.199 1.351 ( -1.049 -0.752 -0.000) 1.291 1.432 ( -5.119 1.477 -0.000) 5.328 1.477 ( -0.199 1.223 0.000) 1.240 1.832 ( 1.129 -1.127 -0.000) 1.595 2.054 ( 1.222 1.368 0.000) 1.834 2.837 ( 2.934 1.205 0.000) 3.172 4.092 ( -0.055 3.757 0.000) 3.758 4.196 ( 2.380 -0.810 0.000) 2.514 4.248 ( 0.681 -1.384 -0.000) 1.542 4.617 ( -2.408 -2.723 -0.000) 3.635 4.993 ( -0.233 1.921 0.000) 1.935 5.277 ( 2.999 -2.643 -0.000) 3.997 5.454 ( 0.645 3.243 0.000) 3.307 5.802 ( -3.411 -0.821 -0.000) 3.509 6.052 ( -2.561 -0.756 -0.000) 2.670 6.144 ( -1.560 -1.042 -0.000) 1.876 6.228 ( -1.456 0.175 -0.000) 1.466 6.474 ( 3.075 1.386 0.000) 3.373 ======================= Grid point 40 (34/105) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -0.679 1.872 0.000) 1.991 0.899 ( -0.926 1.053 0.000) 1.402 1.040 ( -3.296 2.043 -0.000) 3.878 1.278 ( -1.974 0.620 -0.000) 2.069 1.401 ( -1.798 1.395 0.000) 2.275 1.492 ( -0.547 0.586 0.000) 0.802 1.857 ( 1.320 0.583 0.000) 1.443 2.085 ( 0.188 -0.112 0.000) 0.219 2.874 ( 1.071 -1.746 -0.000) 2.049 4.104 ( -1.378 0.042 -0.000) 1.379 4.229 ( 1.991 -0.392 0.000) 2.029 4.283 ( 0.376 1.740 0.000) 1.780 4.552 ( -0.225 -0.402 -0.000) 0.461 4.984 ( -0.824 -1.426 -0.000) 1.647 5.286 ( 2.424 -2.635 -0.000) 3.580 5.497 ( -1.173 1.322 0.000) 1.767 5.760 ( -1.174 2.729 0.000) 2.971 6.016 ( -1.127 0.593 -0.000) 1.273 6.119 ( -0.287 0.996 0.000) 1.037 6.209 ( -0.878 0.042 -0.000) 0.879 6.519 ( 1.062 -1.085 -0.000) 1.518 ======================= Grid point 42 (35/105) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 1.353 3.981 0.000) 4.205 1.013 ( -1.095 2.116 0.000) 2.383 1.057 ( 4.743 5.306 0.000) 7.116 1.318 ( 2.838 -0.934 0.000) 2.988 1.429 ( -1.298 5.890 0.000) 6.031 1.469 ( -1.585 -1.227 -0.000) 2.004 1.896 ( -0.464 2.877 0.000) 2.914 2.056 ( -1.763 -0.910 -0.000) 1.984 2.815 ( -0.435 -4.526 -0.000) 4.547 4.048 ( -2.289 -2.447 -0.000) 3.351 4.257 ( -0.686 1.813 0.000) 1.938 4.300 ( -0.935 1.792 0.000) 2.022 4.598 ( 3.361 1.009 0.000) 3.510 4.938 ( 0.661 -2.548 -0.000) 2.632 5.263 ( 1.692 -3.333 -0.000) 3.738 5.457 ( -2.784 -0.818 -0.000) 2.902 5.852 ( -0.570 6.264 0.000) 6.290 6.033 ( 1.350 1.405 0.000) 1.948 6.152 ( -0.388 1.244 0.000) 1.303 6.214 ( 1.303 1.350 0.000) 1.876 6.472 ( -1.344 -3.273 -0.000) 3.538 ======================= Grid point 43 (36/105) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -6.516 -0.142 -0.000) 6.517 1.030 ( 0.571 -2.835 -0.000) 2.892 1.222 ( 2.721 0.920 0.000) 2.873 1.286 ( 0.704 -3.902 -0.000) 3.965 1.420 ( -1.519 1.104 0.000) 1.878 1.496 ( -4.787 3.846 0.000) 6.141 1.949 ( 0.495 1.957 0.000) 2.019 2.025 ( -1.466 2.705 0.000) 3.077 2.727 ( 0.466 -3.673 -0.000) 3.702 3.934 ( -3.151 -3.075 -0.000) 4.403 4.274 ( -1.576 2.437 0.000) 2.902 4.351 ( 0.991 3.509 0.000) 3.646 4.669 ( 3.636 -1.534 0.000) 3.946 4.926 ( 1.124 -0.522 0.000) 1.240 5.238 ( 2.587 -3.201 -0.000) 4.115 5.394 ( -2.367 -0.192 -0.000) 2.375 5.894 ( -4.178 2.926 0.000) 5.100 6.124 ( 2.378 2.414 0.000) 3.389 6.146 ( 0.027 -0.333 -0.000) 0.334 6.290 ( 0.960 2.328 0.000) 2.518 6.365 ( -1.765 -3.337 -0.000) 3.775 ======================= Grid point 44 (37/105) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -11.833 -4.059 -0.000) 12.510 0.769 ( -11.197 -10.558 -0.000) 15.390 1.066 ( -14.599 -7.344 -0.000) 16.342 1.303 ( 2.225 0.247 0.000) 2.239 1.410 ( -0.451 0.653 0.000) 0.794 1.462 ( -2.633 1.520 -0.000) 3.040 2.003 ( 3.555 0.238 0.000) 3.563 2.086 ( -0.390 3.632 0.000) 3.652 2.702 ( 1.228 -1.161 -0.000) 1.690 3.851 ( -1.048 -0.872 -0.000) 1.363 4.291 ( -0.900 1.690 0.000) 1.914 4.443 ( 0.888 3.087 0.000) 3.212 4.669 ( 2.330 -3.733 -0.000) 4.400 4.952 ( 1.308 0.528 0.000) 1.411 5.258 ( 3.684 -0.892 0.000) 3.791 5.363 ( -1.068 0.336 -0.000) 1.119 5.837 ( -5.270 1.216 -0.000) 5.409 6.110 ( -1.403 -3.163 -0.000) 3.460 6.152 ( -2.641 0.786 -0.000) 2.756 6.274 ( 0.036 -0.001 0.000) 0.036 6.390 ( 2.362 1.296 0.000) 2.694 ======================= Grid point 46 (38/105) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 0.213 -7.527 -11.414) 13.674 0.570 ( -0.650 -11.834 -13.686) 18.105 0.785 ( 0.335 -16.834 -16.588) 23.636 1.335 ( -0.764 -0.212 0.163) 0.809 1.376 ( 0.363 -2.947 0.988) 3.129 1.438 ( 0.289 0.304 0.691) 0.808 2.071 ( -0.025 2.718 1.080) 2.925 2.103 ( 0.070 -0.623 1.184) 1.340 2.699 ( -0.049 2.345 2.582) 3.489 3.863 ( -0.063 0.469 -1.327) 1.409 4.293 ( 0.468 -0.260 0.420) 0.680 4.361 ( -0.052 -4.240 3.827) 5.712 4.749 ( -0.298 6.319 0.316) 6.334 4.997 ( 0.028 1.189 -1.151) 1.655 5.318 ( -0.198 6.130 -1.528) 6.321 5.495 ( 0.440 5.315 -7.299) 9.039 5.775 ( -0.679 -3.771 -1.277) 4.038 5.963 ( 0.837 -6.391 1.766) 6.683 6.143 ( -0.973 -1.047 -0.001) 1.429 6.195 ( 0.540 -4.032 2.784) 4.930 6.557 ( 0.013 7.568 -4.731) 8.925 ======================= Grid point 49 (39/105) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 5.398 0.236 -0.772) 5.458 0.984 ( 3.057 3.937 3.286) 5.971 1.184 ( -0.224 -1.978 1.446) 2.460 1.286 ( -2.956 -0.881 -0.683) 3.160 1.444 ( 0.757 -0.170 -1.519) 1.706 1.566 ( 2.480 -3.064 -4.273) 5.813 1.979 ( -0.541 -0.054 -1.190) 1.308 2.022 ( 0.309 -3.792 -0.735) 3.875 2.716 ( 0.291 4.259 0.949) 4.373 3.949 ( 3.002 3.109 -1.400) 4.544 4.265 ( 1.563 -2.859 0.617) 3.317 4.356 ( -1.216 -2.238 0.092) 2.548 4.622 ( -3.181 1.026 3.469) 4.818 4.938 ( -0.964 -0.039 -0.990) 1.383 5.242 ( -1.411 2.828 0.061) 3.161 5.423 ( 0.708 0.520 -2.498) 2.648 5.889 ( 3.760 -2.744 0.433) 4.675 6.122 ( -1.100 -0.951 0.258) 1.477 6.153 ( -1.034 -1.087 -0.684) 1.649 6.286 ( -0.751 -2.156 0.355) 2.311 6.373 ( 1.313 2.960 -0.683) 3.309 ======================= Grid point 50 (40/105) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -0.291 -2.168 -2.983) 3.699 1.017 ( 0.561 -0.908 -0.213) 1.089 1.063 ( -4.561 -5.150 -0.467) 6.895 1.268 ( 0.091 -0.178 3.743) 3.748 1.454 ( 0.375 -0.692 -1.439) 1.640 1.503 ( 1.193 -3.760 -3.019) 4.968 1.907 ( -1.300 -2.897 -0.969) 3.320 2.020 ( 1.268 -0.352 2.937) 3.219 2.822 ( 0.689 4.644 -0.561) 4.728 4.059 ( 1.961 2.572 -1.101) 3.416 4.247 ( 1.403 -2.028 0.866) 2.614 4.311 ( -0.125 -1.147 -0.633) 1.315 4.561 ( -2.718 -0.871 2.704) 3.932 4.939 ( -0.533 1.725 -0.167) 1.813 5.282 ( -0.847 3.360 -1.205) 3.669 5.468 ( 1.797 1.182 -0.925) 2.342 5.850 ( 0.486 -5.789 0.262) 5.815 6.036 ( -1.449 -1.875 -0.298) 2.388 6.147 ( 0.349 -1.115 0.420) 1.242 6.217 ( -1.165 -1.398 -0.273) 1.840 6.472 ( 1.231 3.165 0.011) 3.397 ======================= Grid point 51 (41/105) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -0.931 0.394 -6.030) 6.114 0.917 ( 0.639 -1.125 -1.698) 2.135 1.037 ( 3.595 -2.023 0.494) 4.155 1.255 ( 1.526 -0.871 2.335) 2.922 1.449 ( 0.593 -0.269 -1.354) 1.503 1.484 ( 1.748 -2.220 -1.931) 3.423 1.857 ( -1.199 -0.048 -0.006) 1.200 2.030 ( 0.876 -0.770 4.351) 4.504 2.882 ( -1.292 1.741 -0.538) 2.233 4.114 ( 1.244 0.163 -0.770) 1.472 4.223 ( -1.938 0.174 0.605) 2.038 4.294 ( -0.285 -1.248 -0.904) 1.567 4.524 ( 0.487 0.195 2.016) 2.083 4.970 ( 0.399 1.126 0.949) 1.526 5.316 ( -2.211 2.346 -2.131) 3.865 5.504 ( 0.681 -0.715 -0.388) 1.061 5.764 ( 1.497 -2.615 -0.252) 3.024 6.013 ( 1.110 -0.719 0.213) 1.339 6.120 ( 0.362 -0.912 -0.012) 0.981 6.208 ( 0.766 -0.136 0.090) 0.783 6.516 ( -1.082 1.098 0.178) 1.552 ======================= Grid point 53 (42/105) ======================= q-point: (-0.18 -0.07 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.872 0.494 -3.565) 3.704 1.040 ( 5.460 2.381 -0.426) 5.972 1.089 ( 2.774 0.969 0.077) 2.939 1.282 ( 1.445 -0.732 4.954) 5.212 1.465 ( 1.627 -0.467 -2.469) 2.994 1.489 ( 2.621 -0.984 -1.249) 3.065 1.865 ( 0.424 1.986 -2.442) 3.175 2.025 ( 0.461 -0.829 2.369) 2.552 2.837 ( -3.553 -1.205 0.051) 3.752 4.109 ( 0.229 -3.394 -1.234) 3.619 4.181 ( -2.369 0.333 0.732) 2.502 4.270 ( -0.699 1.577 -1.568) 2.331 4.586 ( 2.590 2.207 2.519) 4.234 4.976 ( 0.143 -1.213 1.293) 1.778 5.288 ( -3.301 1.396 -0.789) 3.670 5.467 ( -1.116 -2.153 -1.000) 2.623 5.815 ( 3.853 0.528 -1.007) 4.018 6.049 ( 2.619 0.972 0.205) 2.801 6.145 ( 1.692 0.909 -0.113) 1.924 6.224 ( 1.226 -0.049 0.321) 1.269 6.473 ( -3.032 -1.265 0.057) 3.286 ======================= Grid point 54 (43/105) ======================= q-point: (-0.18 -0.07 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.857 -3.603 -1.909) 4.167 0.995 ( -5.566 -5.585 5.390) 9.551 1.190 ( 3.077 1.086 1.329) 3.523 1.321 ( 2.103 1.086 0.147) 2.371 1.459 ( 0.806 -1.679 -3.501) 3.965 1.538 ( 1.632 -1.607 -2.277) 3.230 1.923 ( -0.026 2.709 -2.690) 3.818 2.040 ( 2.686 -0.124 -1.100) 2.905 2.733 ( -3.582 -1.399 1.622) 4.173 3.982 ( -2.522 -5.108 -1.494) 5.889 4.204 ( 0.762 2.297 0.950) 2.600 4.322 ( 1.284 2.720 -1.420) 3.326 4.666 ( 1.321 1.414 3.358) 3.875 4.949 ( -0.372 -0.556 -0.122) 0.680 5.264 ( -1.974 1.198 1.064) 2.543 5.410 ( -1.123 -0.724 -2.532) 2.863 5.864 ( 2.375 -2.008 -0.648) 3.177 6.129 ( 1.674 1.205 -0.369) 2.095 6.182 ( 1.774 -1.106 -0.211) 2.101 6.260 ( 0.403 1.844 0.725) 2.022 6.381 ( -2.158 -1.535 -0.541) 2.703 ======================= Grid point 56 (44/105) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.002 -3.021 -1.462) 3.356 1.101 ( 0.746 -3.774 -4.928) 6.252 1.243 ( -0.656 -2.880 0.151) 2.958 1.344 ( 0.090 0.093 -1.301) 1.307 1.496 ( -1.630 -1.646 0.750) 2.434 1.681 ( 1.845 -5.037 -6.039) 8.077 1.976 ( 0.021 0.019 -1.839) 1.839 2.110 ( -0.666 -0.707 2.063) 2.280 2.544 ( 0.326 1.222 3.864) 4.066 3.946 ( -0.820 -3.572 -2.341) 4.349 4.255 ( 2.311 2.435 1.963) 3.889 4.369 ( -1.303 -0.341 0.024) 1.347 4.594 ( -0.648 0.811 2.149) 2.386 4.973 ( 0.663 1.604 -1.637) 2.386 5.172 ( -0.539 1.923 1.722) 2.637 5.455 ( 0.683 2.991 -3.269) 4.483 5.965 ( -0.142 -5.047 -0.097) 5.050 6.108 ( -1.045 -1.891 0.119) 2.164 6.209 ( -0.237 -0.894 -0.085) 0.928 6.279 ( 1.295 -2.508 -0.184) 2.828 6.375 ( -0.291 5.098 -0.523) 5.133 ======================= Grid point 57 (45/105) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 2.114 -1.422 -6.725) 7.191 0.933 ( -4.109 -7.859 -7.218) 11.435 1.197 ( 0.965 -1.252 -0.210) 1.594 1.355 ( 0.331 0.347 -1.190) 1.283 1.432 ( 0.418 -2.333 -0.252) 2.384 1.608 ( 2.504 -5.794 -6.914) 9.362 1.971 ( -1.620 1.529 2.628) 3.445 2.102 ( 0.896 -0.536 -0.296) 1.086 2.591 ( 1.978 -0.143 4.749) 5.147 3.906 ( 1.072 -1.354 -1.904) 2.571 4.286 ( -1.777 -1.064 -0.119) 2.074 4.344 ( 1.019 0.456 3.130) 3.323 4.610 ( -1.073 2.183 2.396) 3.414 5.000 ( -0.829 1.122 -1.870) 2.333 5.230 ( 0.279 3.262 0.671) 3.342 5.531 ( -0.685 3.342 -4.134) 5.360 5.847 ( -1.259 -3.524 -0.506) 3.776 6.085 ( 2.564 -1.942 0.502) 3.255 6.167 ( 0.133 -2.683 -0.520) 2.736 6.244 ( 0.818 -2.618 0.513) 2.791 6.462 ( -2.467 5.533 -1.362) 6.209 ======================= Grid point 58 (46/105) ======================= q-point: (-0.42 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 1.411 -2.170 -6.883) 7.354 0.926 ( 7.357 3.979 -6.783) 10.769 1.207 ( 1.643 -0.619 -0.097) 1.758 1.346 ( -0.233 -0.470 0.256) 0.584 1.467 ( 3.810 0.176 -0.925) 3.925 1.574 ( 3.915 -3.116 -6.935) 8.552 1.978 ( -1.516 1.895 1.507) 2.857 2.105 ( 1.125 -1.131 -0.649) 1.722 2.587 ( -0.141 -1.999 5.419) 5.778 3.915 ( 2.142 -1.217 -1.946) 3.139 4.249 ( -1.371 1.171 0.279) 1.824 4.371 ( 0.984 -0.147 1.412) 1.727 4.615 ( -1.529 0.919 3.539) 3.963 4.993 ( -1.741 0.858 -1.832) 2.669 5.237 ( -2.763 -0.288 1.025) 2.961 5.514 ( -3.864 0.564 -4.211) 5.743 5.858 ( 3.413 1.636 -0.830) 3.875 6.098 ( 3.718 -3.635 -0.003) 5.199 6.172 ( 2.150 1.076 -0.132) 2.408 6.225 ( 1.612 -1.202 0.645) 2.111 6.464 ( -5.387 2.460 -1.316) 6.067 ======================= Grid point 61 (47/105) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -1.597 2.681 -1.864) 3.635 1.049 ( -3.050 -2.635 0.439) 4.054 1.158 ( 1.164 -5.468 0.049) 5.591 1.295 ( 1.483 -2.841 -0.107) 3.207 1.523 ( 0.585 -1.078 -1.909) 2.269 1.602 ( -0.865 -4.090 4.316) 6.009 1.918 ( -0.641 -2.055 -0.912) 2.338 2.061 ( 1.852 -3.079 1.873) 4.052 2.720 ( -1.002 6.847 -1.499) 7.080 4.093 ( 0.504 1.642 -0.439) 1.773 4.179 ( -3.350 0.968 2.417) 4.242 4.318 ( 1.615 -1.882 1.448) 2.872 4.568 ( 1.041 -1.523 -2.462) 3.077 4.945 ( -0.048 0.040 -1.218) 1.219 5.226 ( 0.700 3.423 -0.434) 3.521 5.453 ( 0.115 1.894 0.849) 2.079 5.930 ( -2.304 -4.854 1.151) 5.494 6.101 ( 1.858 -3.005 -0.177) 3.537 6.188 ( 1.853 -1.456 0.349) 2.383 6.232 ( -1.167 -1.196 -0.513) 1.748 6.409 ( -0.701 3.433 -0.064) 3.504 ======================= Grid point 62 (48/105) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -1.559 2.148 -1.506) 3.052 0.971 ( -1.815 1.449 -2.549) 3.449 1.134 ( 3.131 -2.457 1.899) 4.409 1.271 ( 2.020 -3.192 1.385) 4.023 1.493 ( 0.327 -1.122 1.012) 1.546 1.566 ( 2.100 -1.247 2.641) 3.597 1.907 ( 1.735 -0.487 -3.936) 4.329 2.039 ( 2.290 -3.318 3.009) 5.031 2.781 ( -3.823 3.962 -0.648) 5.544 4.070 ( -4.503 1.582 2.440) 5.360 4.194 ( 2.587 1.159 -0.589) 2.896 4.328 ( 0.806 -0.747 0.008) 1.099 4.548 ( 0.743 -1.979 -2.361) 3.169 4.950 ( 0.385 0.006 0.300) 0.488 5.274 ( -1.895 1.392 -1.256) 2.666 5.487 ( 0.027 0.630 2.121) 2.213 5.843 ( 1.062 -0.908 -0.023) 1.398 6.088 ( 2.508 -2.696 0.081) 3.683 6.152 ( 0.130 -1.649 0.172) 1.663 6.240 ( 1.897 -0.657 -0.113) 2.011 6.438 ( -2.440 2.476 0.331) 3.492 ======================= Grid point 63 (49/105) ======================= q-point: ( 0.58 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -2.947 1.506 -1.998) 3.866 1.055 ( 3.540 2.474 2.371) 4.927 1.164 ( 4.786 -1.411 -0.876) 5.066 1.280 ( 3.054 -0.419 2.012) 3.681 1.506 ( 0.240 1.153 2.233) 2.524 1.617 ( 4.823 -0.818 -1.097) 5.013 1.940 ( 2.261 -0.916 -2.382) 3.410 2.042 ( 2.715 -0.438 0.755) 2.852 2.722 ( -6.728 0.765 0.581) 6.796 4.048 ( -2.035 2.988 1.977) 4.120 4.262 ( -0.244 -3.209 -2.733) 4.222 4.291 ( 1.491 0.568 -1.388) 2.115 4.551 ( 1.352 0.399 0.608) 1.535 4.952 ( 0.291 -0.625 1.806) 1.933 5.219 ( -3.634 -0.008 -1.009) 3.771 5.463 ( -1.664 -1.007 1.288) 2.333 5.933 ( 4.875 2.190 -1.382) 5.520 6.097 ( 2.526 -1.373 0.325) 2.894 6.158 ( 1.146 0.656 0.356) 1.368 6.258 ( 1.898 -1.295 -0.006) 2.298 6.409 ( -3.517 0.714 0.390) 3.610 ======================= Grid point 65 (50/105) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.173 0.256 -3.416) 3.430 1.081 ( -0.614 5.770 3.652) 6.856 1.240 ( 0.128 -0.640 3.530) 3.590 1.297 ( 1.683 1.100 2.723) 3.385 1.523 ( 1.228 0.851 -0.645) 1.628 1.737 ( -1.530 5.764 -1.128) 6.069 1.942 ( -0.784 1.002 2.009) 2.378 2.142 ( -1.497 -0.213 -0.728) 1.679 2.568 ( 1.704 -2.867 -1.924) 3.850 3.995 ( 1.052 5.472 0.797) 5.629 4.238 ( -3.225 -5.121 -2.181) 6.433 4.360 ( -0.556 0.624 0.907) 1.233 4.602 ( 2.010 -1.521 -0.464) 2.563 4.935 ( 0.500 0.488 0.515) 0.867 5.141 ( 0.244 -2.389 1.343) 2.751 5.414 ( -0.097 1.727 -0.726) 1.876 6.066 ( -2.023 4.157 -0.499) 4.650 6.131 ( 1.179 0.525 0.081) 1.293 6.183 ( 1.445 -2.726 0.262) 3.097 6.276 ( -1.981 0.657 1.095) 2.357 6.347 ( 1.149 -0.172 -0.813) 1.418 ======================= Grid point 66 (51/105) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.201 -1.159 -2.243) 2.532 1.155 ( -1.084 1.983 -0.877) 2.424 1.185 ( -2.462 -0.922 3.263) 4.191 1.356 ( 0.533 1.312 0.503) 1.503 1.533 ( 0.080 -0.799 -1.287) 1.517 1.720 ( -6.505 2.141 -1.371) 6.984 1.946 ( -3.728 0.753 2.259) 4.424 2.066 ( -1.104 -0.982 0.695) 1.633 2.615 ( 6.639 -2.071 -1.267) 7.069 4.070 ( 0.407 -3.352 -2.197) 4.028 4.167 ( 1.145 4.186 2.127) 4.833 4.331 ( -3.099 0.010 0.660) 3.169 4.583 ( 0.327 -2.375 -0.345) 2.422 4.988 ( 1.100 2.134 -1.455) 2.807 5.123 ( 1.797 -0.953 2.197) 2.994 5.469 ( 0.912 2.895 -1.566) 3.415 5.996 ( -4.616 -2.782 0.696) 5.434 6.118 ( -0.351 -0.876 0.354) 1.008 6.209 ( -1.073 1.655 -1.246) 2.333 6.271 ( -0.516 0.977 1.013) 1.499 6.368 ( 1.920 -0.320 -0.692) 2.066 ======================= Grid point 67 (52/105) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.085 2.007 -3.038) 3.642 1.025 ( -5.253 -2.951 -1.145) 6.133 1.206 ( -0.621 1.458 -0.477) 1.655 1.353 ( -1.749 0.072 -2.176) 2.793 1.518 ( 0.321 -0.974 -0.947) 1.396 1.650 ( -4.762 3.348 -0.088) 5.822 1.854 ( -2.669 -0.873 3.446) 4.445 2.089 ( 0.318 1.964 1.223) 2.335 2.681 ( 5.699 -4.327 -0.131) 7.157 4.037 ( 3.292 -2.623 -1.338) 4.416 4.249 ( -3.352 -0.062 0.117) 3.354 4.283 ( 1.536 2.466 1.381) 3.216 4.548 ( -0.654 -0.754 0.110) 1.004 5.000 ( -1.656 0.162 -1.842) 2.482 5.186 ( 2.727 1.077 2.238) 3.688 5.532 ( -0.168 2.002 -1.526) 2.522 5.868 ( -2.403 -1.769 0.329) 3.002 6.103 ( -0.209 0.417 0.466) 0.660 6.198 ( -2.361 1.493 -0.959) 2.954 6.266 ( -0.874 -0.129 0.368) 0.957 6.403 ( 1.762 -0.424 -0.399) 1.856 ======================= Grid point 68 (53/105) ======================= q-point: (-0.65 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -2.213 0.133 -3.918) 4.502 1.024 ( 3.346 5.396 -1.762) 6.589 1.203 ( -1.919 0.987 -0.758) 2.287 1.320 ( -1.341 0.556 0.287) 1.479 1.494 ( -1.070 -0.808 2.035) 2.437 1.685 ( -0.763 5.139 -2.269) 5.669 1.856 ( 1.235 2.273 1.865) 3.189 2.126 ( -0.721 2.308 0.365) 2.445 2.649 ( 3.058 -7.567 0.955) 8.218 4.075 ( 4.371 -2.250 -1.408) 5.114 4.194 ( -2.018 0.612 -0.473) 2.161 4.349 ( 0.608 1.690 0.113) 1.800 4.529 ( -0.220 -0.113 1.329) 1.351 4.963 ( -2.613 0.687 -0.632) 2.775 5.197 ( -0.222 -2.304 2.030) 3.078 5.519 ( -2.408 -0.359 -1.796) 3.025 5.887 ( 2.824 2.915 -0.256) 4.067 6.130 ( -0.570 2.097 0.397) 2.209 6.201 ( 0.529 1.250 -0.320) 1.395 6.242 ( -1.770 0.618 -0.201) 1.886 6.397 ( 0.083 -2.164 -0.073) 2.167 ======================= Grid point 69 (54/105) ======================= q-point: ( 0.35 -0.10 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 1.223 -0.392 -2.800) 3.081 1.139 ( -1.747 2.161 -0.591) 2.841 1.206 ( 0.500 1.787 3.161) 3.665 1.324 ( -1.978 0.951 1.035) 2.427 1.478 ( 0.413 1.545 1.625) 2.281 1.770 ( -1.428 4.459 -2.954) 5.537 1.938 ( 1.110 2.089 1.484) 2.793 2.150 ( -0.916 1.601 -1.881) 2.634 2.552 ( 2.478 -6.132 1.016) 6.691 4.076 ( -2.338 -0.375 -0.635) 2.451 4.195 ( 3.559 -1.989 -1.334) 4.290 4.371 ( -0.910 1.116 -0.312) 1.473 4.547 ( 1.298 0.796 1.358) 2.040 4.938 ( -1.717 1.176 0.221) 2.093 5.140 ( 0.293 -2.517 1.881) 3.156 5.459 ( -2.429 -0.511 -1.751) 3.038 6.027 ( 4.202 3.360 -0.471) 5.400 6.141 ( -0.937 0.841 0.254) 1.284 6.184 ( -3.022 -0.224 0.225) 3.039 6.286 ( 0.952 2.854 -0.814) 3.117 6.340 ( -0.150 -2.903 0.551) 2.958 ======================= Grid point 72 (55/105) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -5.406 4.310 2.366) 7.307 0.863 ( -7.487 8.385 -4.066) 11.954 1.203 ( -0.140 -0.668 -0.460) 0.824 1.337 ( 0.274 -1.940 0.383) 1.997 1.430 ( -1.431 0.570 1.561) 2.193 1.507 ( -1.495 3.629 6.587) 7.667 1.981 ( 2.767 -0.224 0.024) 2.777 2.045 ( 1.029 -2.265 2.192) 3.316 2.703 ( -1.654 1.038 -2.203) 2.944 3.903 ( -3.002 1.831 1.442) 3.801 4.246 ( 2.234 0.213 -0.541) 2.308 4.377 ( 2.763 -1.063 0.073) 2.961 4.672 ( -0.673 -1.853 -3.774) 4.258 4.951 ( 0.685 -0.502 0.898) 1.236 5.262 ( -1.059 -0.512 -1.254) 1.719 5.415 ( 0.898 0.173 4.238) 4.335 5.836 ( -0.750 1.448 0.319) 1.661 6.134 ( -0.866 -0.044 -0.407) 0.958 6.162 ( -0.647 0.352 0.606) 0.953 6.275 ( -0.652 1.402 -0.976) 1.828 6.379 ( 1.722 -1.849 1.590) 2.985 ======================= Grid point 74 (56/105) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.608 14.273 0.000) 14.286 0.647 ( -0.070 14.178 0.000) 14.178 0.987 ( -0.089 19.459 0.000) 19.459 1.327 ( 1.926 -1.872 -0.000) 2.686 1.409 ( -0.816 0.542 -0.000) 0.980 1.469 ( -0.792 3.244 0.000) 3.339 2.001 ( -0.337 -4.153 -0.000) 4.167 2.123 ( -0.102 0.656 0.000) 0.664 2.693 ( 0.366 -1.555 -0.000) 1.597 3.848 ( 0.377 0.909 0.000) 0.984 4.306 ( -0.539 0.656 0.000) 0.849 4.443 ( -3.107 -2.270 -0.000) 3.848 4.651 ( 2.865 -0.862 0.000) 2.992 4.955 ( -0.208 -1.655 -0.000) 1.667 5.262 ( 1.307 -3.727 -0.000) 3.950 5.358 ( -0.855 0.472 -0.000) 0.976 5.860 ( 0.105 5.851 0.000) 5.852 6.055 ( -1.192 3.094 0.000) 3.316 6.172 ( 0.903 2.068 0.000) 2.257 6.285 ( 0.691 0.213 0.000) 0.723 6.396 ( -0.598 -2.778 -0.000) 2.841 ======================= Grid point 75 (57/105) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.362 8.090 0.000) 8.098 0.959 ( 6.890 7.555 0.000) 10.225 1.208 ( 1.918 0.176 0.000) 1.926 1.304 ( 0.586 -2.328 -0.000) 2.401 1.449 ( -2.049 5.371 0.000) 5.749 1.546 ( -2.103 7.791 0.000) 8.069 1.909 ( -1.810 -3.101 -0.000) 3.591 2.093 ( -3.549 0.132 -0.000) 3.551 2.694 ( 3.007 -1.059 0.000) 3.188 3.920 ( 2.153 4.324 0.000) 4.831 4.264 ( -3.740 -1.147 -0.000) 3.912 4.330 ( -1.551 -3.073 -0.000) 3.442 4.693 ( 2.203 -1.814 -0.000) 2.853 4.933 ( 0.553 -0.009 0.000) 0.553 5.229 ( 2.801 -3.992 -0.000) 4.877 5.374 ( -0.179 2.548 0.000) 2.554 5.919 ( -3.907 4.447 0.000) 5.920 6.125 ( 1.342 1.340 0.000) 1.896 6.207 ( -1.021 1.735 0.000) 2.013 6.276 ( 0.291 -2.986 -0.000) 3.000 6.350 ( -0.101 0.783 0.000) 0.790 ======================= Grid point 76 (58/105) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -2.810 -1.126 -0.000) 3.027 1.113 ( -0.735 2.130 0.000) 2.254 1.153 ( -2.960 -3.439 -0.000) 4.538 1.336 ( 2.143 2.120 0.000) 3.014 1.490 ( -1.846 3.334 0.000) 3.811 1.557 ( -6.856 1.174 -0.000) 6.956 1.838 ( -1.858 -0.502 -0.000) 1.925 2.045 ( -0.718 0.602 0.000) 0.937 2.765 ( 4.533 0.184 0.000) 4.537 4.072 ( 2.303 5.783 0.000) 6.224 4.168 ( -0.105 -3.073 -0.000) 3.075 4.263 ( -2.063 -0.897 -0.000) 2.249 4.650 ( -0.930 -3.227 -0.000) 3.359 4.983 ( 1.224 2.463 0.000) 2.751 5.211 ( 3.551 -4.197 -0.000) 5.498 5.440 ( 0.749 3.416 0.000) 3.497 5.886 ( -5.198 1.248 -0.000) 5.346 6.102 ( -2.425 -0.974 -0.000) 2.613 6.179 ( -1.993 -0.880 -0.000) 2.178 6.252 ( -0.691 0.329 -0.000) 0.765 6.411 ( 3.115 1.341 0.000) 3.391 ======================= Grid point 77 (59/105) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -1.704 1.811 0.000) 2.487 0.969 ( -5.650 -2.419 -0.000) 6.146 1.120 ( -4.335 2.584 -0.000) 5.046 1.346 ( -3.864 -0.122 -0.000) 3.866 1.455 ( -4.141 2.120 -0.000) 4.652 1.506 ( -1.052 1.267 0.000) 1.647 1.825 ( 1.333 0.179 0.000) 1.345 2.072 ( 1.002 0.543 0.000) 1.140 2.833 ( 3.267 -1.714 0.000) 3.689 4.123 ( 0.344 -0.118 0.000) 0.364 4.199 ( -0.247 0.039 -0.000) 0.250 4.253 ( 2.448 2.364 0.000) 3.403 4.571 ( -1.384 -1.946 -0.000) 2.388 5.008 ( -1.392 -0.612 -0.000) 1.521 5.224 ( 3.958 -2.110 0.000) 4.485 5.509 ( 0.000 2.239 0.000) 2.239 5.806 ( -3.554 1.049 -0.000) 3.706 6.052 ( -2.391 0.825 -0.000) 2.529 6.135 ( -1.437 0.456 -0.000) 1.508 6.235 ( -1.678 0.350 -0.000) 1.714 6.480 ( 2.856 -0.743 0.000) 2.951 ======================= Grid point 78 (60/105) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -0.939 2.754 0.000) 2.909 0.974 ( 2.975 6.319 0.000) 6.984 1.088 ( -4.536 2.837 -0.000) 5.350 1.292 ( -0.729 0.149 -0.000) 0.744 1.458 ( -1.704 3.080 0.000) 3.520 1.502 ( -1.956 2.232 0.000) 2.968 1.883 ( 1.807 2.032 0.000) 2.719 2.080 ( -0.672 0.080 -0.000) 0.677 2.809 ( 1.118 -5.111 -0.000) 5.232 4.096 ( -2.610 -0.715 -0.000) 2.706 4.231 ( 3.094 0.537 0.000) 3.140 4.319 ( -0.541 1.856 0.000) 1.934 4.550 ( 1.442 -0.105 0.000) 1.445 4.941 ( -1.220 -2.393 -0.000) 2.686 5.233 ( 1.565 -2.888 -0.000) 3.285 5.504 ( -2.077 -0.471 -0.000) 2.130 5.847 ( 0.856 5.694 0.000) 5.758 6.040 ( -1.855 1.952 0.000) 2.693 6.159 ( 0.010 2.947 0.000) 2.947 6.207 ( -0.934 -0.199 -0.000) 0.955 6.478 ( 0.745 -3.110 -0.000) 3.198 ======================= Grid point 79 (61/105) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 2.609 2.605 0.000) 3.686 1.032 ( -5.086 0.357 -0.000) 5.098 1.155 ( 3.670 3.539 0.000) 5.098 1.290 ( -0.431 -1.932 -0.000) 1.980 1.436 ( -0.372 -0.034 -0.000) 0.374 1.580 ( -3.713 8.122 0.000) 8.931 1.943 ( 0.517 1.061 0.000) 1.180 2.069 ( -2.594 2.957 0.000) 3.933 2.711 ( 1.093 -5.978 -0.000) 6.077 4.006 ( -4.202 -1.803 -0.000) 4.573 4.295 ( 0.565 1.914 0.000) 1.996 4.336 ( 0.042 1.719 0.000) 1.719 4.596 ( 3.616 -1.177 0.000) 3.803 4.906 ( 0.614 -0.532 -0.000) 0.812 5.196 ( 1.736 -3.511 -0.000) 3.917 5.441 ( -2.572 -0.773 -0.000) 2.686 5.971 ( -2.891 5.685 0.000) 6.378 6.070 ( 2.274 2.497 0.000) 3.378 6.159 ( -1.326 -0.330 -0.000) 1.367 6.262 ( 1.746 3.213 0.000) 3.657 6.399 ( -1.283 -4.242 -0.000) 4.432 ======================= Grid point 80 (62/105) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -9.871 -1.000 -0.000) 9.922 0.938 ( -5.744 -5.872 -0.000) 8.214 1.194 ( 0.031 -1.631 -0.000) 1.632 1.265 ( 1.648 0.658 0.000) 1.775 1.457 ( -2.640 1.956 0.000) 3.285 1.556 ( -8.327 2.078 -0.000) 8.582 1.954 ( 1.465 -0.476 0.000) 1.540 2.104 ( -1.494 3.849 0.000) 4.129 2.666 ( 2.531 -2.341 -0.000) 3.448 3.894 ( -3.532 -1.114 -0.000) 3.704 4.314 ( -1.369 1.474 0.000) 2.012 4.408 ( 2.918 1.504 0.000) 3.282 4.620 ( 2.560 -2.234 -0.000) 3.397 4.927 ( 1.208 0.291 0.000) 1.243 5.191 ( 3.232 -1.490 0.000) 3.559 5.390 ( -1.758 -0.325 -0.000) 1.788 5.947 ( -6.073 2.587 -0.000) 6.601 6.122 ( -0.568 -1.310 -0.000) 1.428 6.183 ( 0.833 2.446 0.000) 2.584 6.288 ( -1.780 -2.078 -0.000) 2.736 6.347 ( 1.933 1.151 0.000) 2.250 ======================= Grid point 83 (63/105) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -0.000 -0.000 -17.088) 17.088 0.398 ( -0.000 -0.000 -17.088) 17.088 0.570 ( -0.000 -0.000 -25.047) 25.047 1.332 ( 0.000 0.000 0.046) 0.046 1.332 ( 0.000 0.000 0.046) 0.046 1.447 ( 0.000 0.000 1.523) 1.523 2.095 ( 0.000 0.000 1.544) 1.544 2.095 ( 0.000 0.000 1.544) 1.544 2.741 ( 0.000 0.000 4.620) 4.620 3.870 ( -0.000 -0.000 -1.310) 1.310 4.290 ( 0.000 0.000 0.427) 0.427 4.290 ( 0.000 0.000 0.427) 0.427 4.841 ( 0.000 0.000 5.804) 5.804 5.009 ( -0.000 -0.000 -1.161) 1.161 5.421 ( -0.000 -0.000 -1.428) 1.428 5.728 ( -0.000 -0.000 -1.524) 1.524 5.735 ( -0.000 -0.000 -1.765) 1.765 5.735 ( -0.000 -0.000 -1.765) 1.765 6.133 ( 0.000 0.000 0.088) 0.088 6.133 ( 0.000 0.000 0.088) 0.088 6.686 ( -0.000 -0.000 -0.197) 0.197 ======================= Grid point 86 (64/105) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 1.141 -0.228 -1.637) 2.008 1.046 ( -1.206 1.454 1.233) 2.256 1.137 ( -2.416 -2.714 2.181) 4.238 1.275 ( -1.613 -0.072 2.928) 3.344 1.450 ( -0.076 0.686 -2.809) 2.892 1.506 ( -1.323 -2.511 -2.565) 3.825 1.921 ( -0.359 -3.879 -2.848) 4.826 2.011 ( -0.390 0.753 0.990) 1.303 2.792 ( 2.444 3.416 0.255) 4.208 4.024 ( 1.904 4.590 -1.532) 5.200 4.213 ( 1.510 -2.440 1.034) 3.050 4.310 ( 0.001 -2.418 -1.335) 2.763 4.621 ( -3.125 -1.161 3.445) 4.794 4.950 ( -0.355 1.256 0.137) 1.312 5.288 ( 0.395 1.535 0.261) 1.607 5.436 ( 1.548 1.003 -2.343) 2.982 5.841 ( -0.052 -2.150 -0.185) 2.159 6.082 ( -2.851 -2.308 -0.315) 3.682 6.153 ( -1.049 0.207 0.172) 1.083 6.242 ( -1.308 -1.970 0.097) 2.367 6.432 ( 2.743 2.859 -0.200) 3.967 ======================= Grid point 87 (65/105) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.525 -0.487 -4.924) 4.976 0.954 ( -3.319 -3.795 -2.155) 5.483 1.022 ( -2.620 -0.451 -0.484) 2.702 1.254 ( -1.259 -0.772 3.329) 3.642 1.449 ( -0.350 0.534 -2.781) 2.853 1.464 ( 0.063 -0.923 -0.770) 1.204 1.867 ( 0.168 -1.217 -0.616) 1.375 2.021 ( 0.037 0.276 4.539) 4.548 2.883 ( 1.183 1.616 -0.549) 2.077 4.102 ( -0.039 1.569 -1.072) 1.900 4.225 ( 1.734 -0.224 0.823) 1.933 4.289 ( 0.707 -0.884 -1.207) 1.655 4.539 ( -1.947 -1.190 2.421) 3.327 4.970 ( -0.320 1.118 0.867) 1.451 5.331 ( 0.866 1.234 -1.487) 2.117 5.486 ( 0.983 0.796 -1.088) 1.668 5.763 ( -1.419 -2.621 -0.263) 2.992 6.012 ( -1.049 -0.629 0.196) 1.239 6.122 ( -0.678 -1.041 0.067) 1.244 6.206 ( -0.548 -0.049 0.033) 0.551 6.515 ( 1.235 1.245 0.126) 1.758 ======================= Grid point 92 (66/105) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.033 -2.106 -7.668) 7.952 0.995 ( 0.473 -7.506 -7.353) 10.518 1.181 ( -0.664 -3.722 -1.472) 4.057 1.342 ( 0.380 -0.204 -0.665) 0.792 1.449 ( -1.741 -3.258 0.613) 3.744 1.558 ( 1.728 -6.952 -8.812) 11.357 1.996 ( -0.404 1.839 0.365) 1.918 2.089 ( 0.032 -1.400 2.193) 2.602 2.569 ( 0.193 1.241 5.626) 5.764 3.900 ( -0.325 -1.263 -1.755) 2.187 4.280 ( 1.771 0.395 1.024) 2.083 4.353 ( -1.494 -1.564 1.491) 2.627 4.623 ( -0.161 2.320 3.001) 3.796 5.005 ( 0.286 1.672 -2.026) 2.642 5.230 ( -0.308 4.420 0.677) 4.482 5.528 ( 0.731 4.580 -4.448) 6.426 5.875 ( -0.664 -4.191 -0.765) 4.312 6.051 ( -0.073 -4.353 0.299) 4.364 6.177 ( -0.790 -1.997 -0.242) 2.161 6.224 ( 1.068 -3.113 0.660) 3.357 6.489 ( -0.076 6.525 -1.392) 6.672 ======================= Grid point 93 (67/105) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.650 -0.761 -12.053) 12.095 0.798 ( 2.900 -3.012 -9.518) 10.396 1.155 ( 3.963 -3.559 -3.234) 6.231 1.351 ( -0.100 -0.924 -0.400) 1.012 1.395 ( 3.106 -1.216 -0.938) 3.465 1.498 ( 3.487 -4.624 -6.874) 8.989 2.008 ( -1.568 1.989 2.935) 3.877 2.081 ( 1.299 -1.518 0.918) 2.199 2.589 ( -0.126 0.001 6.426) 6.427 3.893 ( 0.354 -0.167 -1.322) 1.379 4.272 ( -1.142 -0.218 0.152) 1.173 4.335 ( 2.453 -1.202 2.273) 3.554 4.653 ( -1.994 2.015 3.949) 4.861 5.022 ( -1.198 1.076 -2.130) 2.671 5.300 ( -3.494 3.740 -0.017) 5.118 5.592 ( -3.859 2.793 -4.710) 6.699 5.808 ( 1.647 -0.421 -1.411) 2.209 6.011 ( 5.055 -5.548 0.553) 7.526 6.140 ( 0.878 0.120 -0.218) 0.913 6.195 ( 1.658 -2.577 0.515) 3.108 6.564 ( -4.581 4.632 -1.361) 6.655 ======================= Grid point 97 (68/105) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -1.878 0.034 0.093) 1.881 1.026 ( -3.166 -0.163 -4.186) 5.251 1.064 ( 4.001 -3.748 1.096) 5.591 1.235 ( 1.649 -3.080 1.184) 3.689 1.475 ( 0.690 -2.995 -0.256) 3.084 1.556 ( -0.135 -1.161 2.391) 2.662 1.887 ( 0.144 -1.232 -1.443) 1.903 1.999 ( 1.688 -3.210 1.467) 3.912 2.831 ( -1.362 4.597 -0.552) 4.826 4.117 ( 0.725 0.804 -0.631) 1.253 4.194 ( -3.154 0.571 1.857) 3.705 4.304 ( 1.369 0.336 1.268) 1.896 4.532 ( 0.923 -2.147 -1.747) 2.918 4.949 ( -0.153 0.453 -0.967) 1.079 5.294 ( -0.300 3.479 -0.547) 3.535 5.487 ( -0.135 1.520 0.786) 1.716 5.837 ( -0.150 -4.691 0.807) 4.763 6.045 ( 1.485 -2.599 -0.203) 3.000 6.149 ( 0.543 -2.083 0.240) 2.166 6.216 ( 0.292 -0.657 -0.375) 0.811 6.473 ( -1.011 2.992 0.075) 3.159 ======================= Grid point 98 (69/105) ======================= q-point: ( 0.64 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -0.576 1.738 -1.044) 2.108 0.996 ( 1.881 1.549 -1.969) 3.133 1.087 ( 3.065 -2.717 1.998) 4.558 1.224 ( 2.442 -1.028 1.141) 2.885 1.475 ( 2.703 -0.582 0.704) 2.853 1.556 ( 1.434 -0.002 0.539) 1.532 1.898 ( 2.060 -0.763 -2.966) 3.691 1.990 ( 2.548 -1.198 1.855) 3.372 2.832 ( -4.528 1.312 0.228) 4.720 4.094 ( -2.483 1.166 1.923) 3.350 4.222 ( 2.068 1.055 -1.357) 2.689 4.306 ( -0.864 -1.601 -1.388) 2.289 4.523 ( 1.525 -0.346 -0.072) 1.566 4.951 ( -0.243 0.006 1.047) 1.075 5.291 ( -3.728 0.509 -0.653) 3.819 5.491 ( -1.195 -0.125 0.986) 1.554 5.838 ( 4.785 0.062 -0.831) 4.857 6.044 ( 2.555 -1.464 0.368) 2.968 6.138 ( 1.053 0.178 -0.305) 1.110 6.224 ( 1.470 -0.830 0.372) 1.729 6.473 ( -2.967 0.991 0.139) 3.131 ======================= Grid point 101 (70/105) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -0.029 -0.731 -3.467) 3.543 1.162 ( 0.231 2.193 0.718) 2.319 1.217 ( -0.582 -0.769 3.876) 3.994 1.337 ( 0.920 2.166 2.118) 3.166 1.517 ( 1.752 -1.443 -0.942) 2.457 1.801 ( -1.451 1.284 -3.212) 3.751 1.974 ( 1.046 1.917 2.311) 3.180 2.123 ( -4.041 -1.812 -1.266) 4.606 2.515 ( 2.647 -2.622 -0.109) 3.728 4.069 ( -0.250 -0.693 -1.973) 2.106 4.165 ( -0.907 0.503 0.687) 1.245 4.373 ( -1.099 0.478 0.322) 1.241 4.567 ( 1.164 -1.948 0.840) 2.420 4.962 ( 1.347 2.239 -0.566) 2.674 5.111 ( -0.457 -0.617 2.082) 2.219 5.457 ( 0.306 2.786 -1.919) 3.397 6.061 ( -0.967 -4.453 -0.215) 4.562 6.120 ( -0.900 -0.230 0.416) 1.018 6.202 ( 1.231 2.613 -0.495) 2.931 6.294 ( -1.660 1.616 1.069) 2.551 6.335 ( 1.815 -1.072 -0.929) 2.303 ======================= Grid point 102 (71/105) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -0.136 1.763 -5.146) 5.441 1.121 ( -4.065 -3.067 -0.503) 5.117 1.207 ( 0.076 0.670 0.667) 0.948 1.370 ( -0.125 0.174 -0.198) 0.291 1.499 ( 1.275 -2.365 -1.844) 3.259 1.751 ( -4.709 0.877 -1.752) 5.100 1.929 ( -5.459 -1.996 1.494) 6.002 2.069 ( 1.712 0.967 2.217) 2.963 2.563 ( 6.297 -3.344 0.502) 7.148 3.995 ( 1.045 -3.642 -1.638) 4.128 4.247 ( 1.360 3.413 1.496) 3.967 4.321 ( -3.233 -1.098 -0.076) 3.415 4.552 ( 0.246 -0.624 1.163) 1.343 5.020 ( -0.319 1.326 -2.104) 2.507 5.139 ( 1.795 2.520 2.235) 3.817 5.530 ( 0.396 3.455 -1.959) 3.991 5.925 ( -3.291 -3.972 0.064) 5.159 6.102 ( 0.343 -0.976 0.370) 1.099 6.221 ( 0.073 -0.894 -1.023) 1.361 6.278 ( -0.636 -1.206 0.807) 1.584 6.386 ( 0.250 3.352 -0.535) 3.404 ======================= Grid point 103 (72/105) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -0.858 3.055 -6.755) 7.463 0.980 ( -1.426 -0.566 -3.040) 3.405 1.217 ( 0.335 -0.231 -0.721) 0.828 1.346 ( -1.223 -0.546 -0.033) 1.340 1.497 ( 1.130 -1.324 -0.483) 1.807 1.699 ( -1.488 1.484 -3.233) 3.856 1.860 ( -1.328 1.980 4.216) 4.843 2.123 ( 1.126 1.322 1.680) 2.416 2.578 ( 4.372 -6.325 1.611) 7.856 3.990 ( 3.814 -2.343 -1.382) 4.685 4.245 ( -2.783 -0.061 -0.350) 2.806 4.323 ( 1.773 1.596 1.144) 2.646 4.543 ( -0.963 0.044 1.572) 1.844 5.012 ( -2.365 1.168 -1.829) 3.209 5.202 ( -0.186 0.453 1.949) 2.010 5.565 ( -2.314 1.476 -2.008) 3.401 5.851 ( 0.758 0.189 -0.298) 0.836 6.116 ( 1.620 0.623 0.455) 1.794 6.197 ( 0.541 -1.623 -0.732) 1.861 6.249 ( 0.620 -1.479 0.139) 1.610 6.424 ( -2.715 2.548 -0.204) 3.729 ======================= Grid point 104 (73/105) ======================= q-point: (-0.60 -0.15 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -2.015 0.004 -5.610) 5.961 1.120 ( 3.068 3.764 -1.739) 5.158 1.215 ( -0.366 0.342 0.853) 0.990 1.341 ( -0.184 1.613 0.033) 1.623 1.474 ( 0.111 -0.909 3.037) 3.172 1.763 ( 2.047 2.866 -4.869) 6.010 1.924 ( 0.215 4.493 2.547) 5.169 2.152 ( 0.744 -0.462 -1.414) 1.663 2.506 ( 2.340 -6.186 2.788) 7.177 4.030 ( 4.734 -2.268 -1.989) 5.614 4.209 ( -2.692 0.865 -0.096) 2.829 4.374 ( 0.821 0.743 0.041) 1.108 4.530 ( 0.043 0.332 2.487) 2.510 4.985 ( -2.912 1.435 -1.130) 3.437 5.152 ( -1.688 -2.129 2.056) 3.407 5.515 ( -3.475 0.035 -2.357) 4.199 5.943 ( 4.258 2.745 -0.343) 5.078 6.139 ( 1.113 -1.602 0.343) 1.980 6.208 ( 0.703 0.330 0.048) 0.778 6.263 ( 2.023 1.164 -0.647) 2.422 6.377 ( -4.315 0.041 0.150) 4.318 ======================= Grid point 110 (74/105) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -0.117 10.045 0.000) 10.046 0.873 ( 0.628 9.474 0.000) 9.495 1.185 ( 0.435 1.113 0.000) 1.196 1.286 ( 1.258 -1.743 -0.000) 2.149 1.474 ( -0.343 4.884 0.000) 4.896 1.572 ( -0.391 8.800 0.000) 8.809 1.938 ( -1.184 -2.182 -0.000) 2.483 2.138 ( -0.534 0.806 0.000) 0.967 2.651 ( 0.994 -2.717 -0.000) 2.893 3.891 ( 0.778 3.725 0.000) 3.805 4.323 ( -0.961 1.077 0.000) 1.444 4.376 ( -3.764 -4.776 -0.000) 6.081 4.634 ( 3.184 -1.024 0.000) 3.345 4.929 ( -0.020 -0.869 -0.000) 0.869 5.188 ( 1.204 -3.868 -0.000) 4.052 5.381 ( -0.504 1.895 0.000) 1.961 5.974 ( -0.793 5.871 0.000) 5.925 6.101 ( 0.070 1.838 0.000) 1.839 6.213 ( 0.549 1.540 0.000) 1.635 6.268 ( 0.108 -2.090 -0.000) 2.092 6.358 ( -0.163 -0.700 -0.000) 0.719 ======================= Grid point 111 (75/105) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -1.469 -0.360 -0.000) 1.513 1.079 ( 3.052 5.538 0.000) 6.323 1.180 ( -0.022 -2.058 -0.000) 2.059 1.293 ( 1.872 1.492 0.000) 2.394 1.528 ( -1.539 2.785 0.000) 3.182 1.683 ( -5.843 5.131 0.000) 7.776 1.884 ( -2.366 0.686 -0.000) 2.464 2.086 ( -3.321 -0.984 -0.000) 3.464 2.671 ( 5.116 -1.500 0.000) 5.332 4.022 ( 2.507 6.067 0.000) 6.564 4.200 ( -2.933 -4.960 -0.000) 5.762 4.310 ( -2.446 0.416 -0.000) 2.481 4.647 ( 1.297 -2.946 -0.000) 3.219 4.953 ( 1.646 2.139 0.000) 2.699 5.152 ( 2.504 -3.914 -0.000) 4.646 5.428 ( 0.410 3.066 0.000) 3.093 5.989 ( -5.291 2.414 -0.000) 5.816 6.134 ( -0.767 -0.543 -0.000) 0.939 6.211 ( -0.759 -1.332 -0.000) 1.534 6.244 ( 0.961 0.839 0.000) 1.276 6.371 ( 0.967 0.833 0.000) 1.276 ======================= Grid point 112 (76/105) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -2.663 0.991 -0.000) 2.842 1.074 ( -4.547 -2.854 -0.000) 5.369 1.176 ( -1.146 2.235 0.000) 2.512 1.378 ( 0.797 1.623 0.000) 1.808 1.529 ( -1.722 0.736 -0.000) 1.873 1.577 ( -8.006 1.901 -0.000) 8.229 1.837 ( -2.887 -0.304 -0.000) 2.903 2.054 ( 0.633 0.384 0.000) 0.740 2.750 ( 5.441 -1.952 0.000) 5.780 4.101 ( 0.944 -2.864 -0.000) 3.016 4.186 ( 2.776 4.992 0.000) 5.712 4.256 ( -3.280 -0.117 -0.000) 3.282 4.591 ( -0.514 -2.819 -0.000) 2.866 5.026 ( -0.237 1.353 0.000) 1.373 5.145 ( 3.930 -1.795 0.000) 4.321 5.501 ( 0.675 2.874 0.000) 2.952 5.890 ( -5.027 -0.938 -0.000) 5.114 6.094 ( -1.697 0.007 -0.000) 1.697 6.176 ( -2.763 1.029 -0.000) 2.949 6.261 ( -0.731 0.351 -0.000) 0.810 6.420 ( 3.052 -0.314 0.000) 3.068 ======================= Grid point 113 (77/105) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -2.328 5.324 0.000) 5.810 0.952 ( -2.116 1.050 -0.000) 2.362 1.165 ( -3.272 2.136 -0.000) 3.908 1.340 ( -3.428 -0.782 -0.000) 3.516 1.490 ( -1.813 -0.231 -0.000) 1.828 1.552 ( -3.544 5.390 0.000) 6.450 1.837 ( 2.518 1.045 0.000) 2.726 2.081 ( 0.551 0.693 0.000) 0.885 2.769 ( 3.154 -5.088 -0.000) 5.986 4.112 ( 2.458 -0.886 0.000) 2.613 4.195 ( -1.468 -0.084 -0.000) 1.470 4.307 ( 1.767 2.665 0.000) 3.198 4.541 ( -0.286 -1.341 -0.000) 1.371 4.981 ( -2.606 -1.459 -0.000) 2.987 5.199 ( 2.086 -1.029 0.000) 2.326 5.535 ( -1.152 0.629 -0.000) 1.313 5.838 ( -0.269 2.266 0.000) 2.281 6.081 ( -1.774 2.089 0.000) 2.741 6.165 ( -1.271 2.455 0.000) 2.764 6.238 ( -1.840 0.009 -0.000) 1.840 6.448 ( 2.175 -2.456 -0.000) 3.280 ======================= Grid point 115 (78/105) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.155 2.083 0.000) 2.089 1.093 ( 2.553 5.040 0.000) 5.650 1.139 ( -4.800 1.841 -0.000) 5.141 1.294 ( -0.300 0.748 0.000) 0.806 1.444 ( -0.582 -1.531 -0.000) 1.638 1.640 ( -2.779 9.196 0.000) 9.607 1.917 ( 2.279 1.026 0.000) 2.499 2.107 ( -1.096 2.954 0.000) 3.151 2.685 ( 1.722 -7.607 -0.000) 7.799 4.084 ( -3.553 -0.388 -0.000) 3.574 4.237 ( 4.394 -0.273 0.000) 4.402 4.353 ( -0.907 1.634 0.000) 1.868 4.539 ( 2.285 -0.919 0.000) 2.463 4.917 ( -1.929 0.033 -0.000) 1.930 5.174 ( 0.625 -3.269 -0.000) 3.328 5.490 ( -2.600 -0.748 -0.000) 2.706 5.953 ( 3.426 5.005 0.000) 6.065 6.089 ( -2.821 3.041 0.000) 4.148 6.195 ( -2.271 -0.463 -0.000) 2.317 6.229 ( 1.414 3.545 0.000) 3.817 6.407 ( 0.339 -4.078 -0.000) 4.093 ======================= Grid point 116 (79/105) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 1.873 -0.617 0.000) 1.972 1.034 ( -7.249 -0.025 -0.000) 7.249 1.185 ( 1.173 -0.188 0.000) 1.188 1.251 ( -1.519 -0.791 -0.000) 1.713 1.482 ( -0.091 3.581 0.000) 3.582 1.712 ( -6.629 5.098 0.000) 8.362 1.939 ( 0.464 -0.867 -0.000) 0.984 2.141 ( -2.131 3.081 0.000) 3.747 2.609 ( 3.365 -3.981 -0.000) 5.213 3.983 ( -5.503 -0.542 -0.000) 5.530 4.314 ( 4.100 -0.515 0.000) 4.132 4.355 ( -0.213 0.135 -0.000) 0.252 4.576 ( 2.178 0.047 0.000) 2.179 4.913 ( -0.011 0.877 0.000) 0.877 5.139 ( 2.083 -2.217 -0.000) 3.042 5.430 ( -2.433 -0.388 -0.000) 2.464 6.058 ( -4.972 3.452 0.000) 6.053 6.122 ( 2.181 2.328 0.000) 3.190 6.146 ( 0.265 -0.629 -0.000) 0.682 6.314 ( 0.829 -0.895 -0.000) 1.220 6.326 ( -0.822 -0.250 -0.000) 0.859 ======================= Grid point 130 (80/105) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.069 -0.663 -11.979) 11.998 0.829 ( 0.015 -9.096 -9.678) 13.282 1.095 ( -0.147 -4.792 -9.145) 10.325 1.339 ( 0.399 -0.123 -0.649) 0.772 1.378 ( -0.706 -3.677 -0.571) 3.787 1.459 ( 0.387 -2.871 -5.482) 6.201 2.031 ( -0.306 1.496 2.273) 2.738 2.061 ( 0.254 -1.358 2.611) 2.954 2.590 ( 0.037 0.987 7.046) 7.115 3.892 ( -0.049 0.167 -1.056) 1.070 4.281 ( 0.843 -0.105 0.615) 1.049 4.310 ( -0.822 -2.608 1.415) 3.079 4.674 ( 0.007 2.590 4.775) 5.432 5.034 ( 0.026 1.243 -2.203) 2.530 5.342 ( -0.097 6.904 -0.041) 6.905 5.628 ( 0.583 6.119 -4.813) 7.807 5.809 ( -0.929 -2.663 -1.684) 3.285 5.939 ( 0.516 -7.443 0.534) 7.480 6.145 ( -0.974 -1.206 -0.240) 1.569 6.165 ( 0.907 -2.859 0.425) 3.030 6.613 ( -0.015 6.083 -0.875) 6.146 ======================= Grid point 135 (81/105) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.851 -0.346 -0.249) 0.952 0.997 ( -0.173 -1.176 0.235) 1.211 1.041 ( 1.520 -0.511 -1.378) 2.115 1.195 ( 0.694 -0.896 0.834) 1.407 1.438 ( 0.923 -0.886 0.095) 1.283 1.541 ( 0.370 -0.398 0.713) 0.897 1.870 ( 0.713 -0.548 -1.096) 1.418 1.952 ( 1.214 -1.347 0.821) 1.991 2.890 ( -1.529 1.535 -0.040) 2.167 4.122 ( -0.280 -0.004 0.372) 0.466 4.212 ( -0.815 1.072 -0.035) 1.347 4.308 ( 0.387 -0.229 0.098) 0.460 4.499 ( 0.785 -0.936 -0.422) 1.293 4.958 ( -0.322 0.341 -0.021) 0.470 5.348 ( -1.834 1.790 -0.330) 2.584 5.504 ( -0.241 0.286 0.440) 0.577 5.767 ( 2.163 -2.136 0.014) 3.040 6.010 ( 0.940 -0.940 0.017) 1.329 6.120 ( 0.652 -0.774 -0.071) 1.015 6.206 ( 0.435 -0.351 0.047) 0.561 6.514 ( -1.148 1.151 0.037) 1.626 ======================= Grid point 139 (82/105) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.113 1.897 -6.211) 6.495 1.157 ( 0.248 -1.998 -0.337) 2.041 1.214 ( -0.509 -0.569 2.087) 2.222 1.365 ( 0.628 0.750 0.356) 1.041 1.475 ( 1.030 -2.637 0.104) 2.833 1.794 ( 0.146 -1.966 -3.548) 4.058 2.002 ( 2.682 0.925 1.239) 3.096 2.078 ( -6.224 -2.707 -1.113) 6.878 2.469 ( 2.495 -2.141 2.765) 4.296 3.997 ( -1.062 -4.364 -1.960) 4.900 4.226 ( 0.952 3.257 0.718) 3.468 4.368 ( -1.469 -1.139 0.002) 1.859 4.542 ( 0.737 -0.341 2.301) 2.440 5.011 ( 1.120 2.589 -1.833) 3.364 5.126 ( -0.439 2.411 2.253) 3.329 5.521 ( 0.470 3.899 -2.394) 4.599 5.970 ( -0.616 -4.601 -0.342) 4.654 6.102 ( -1.085 -1.868 0.376) 2.192 6.214 ( 0.327 -1.010 -0.301) 1.104 6.281 ( 0.515 -2.953 0.067) 2.999 6.383 ( 0.245 5.713 -0.200) 5.722 ======================= Grid point 140 (83/105) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.524 1.912 -6.700) 6.987 1.055 ( -3.852 -3.436 -3.709) 6.356 1.198 ( 1.347 -1.359 -0.147) 1.919 1.365 ( -0.840 -0.605 0.466) 1.135 1.457 ( 2.503 -1.868 -2.268) 3.860 1.736 ( -1.431 -2.408 -4.407) 5.222 1.909 ( -4.389 0.463 2.537) 5.090 2.083 ( 3.005 0.070 2.123) 3.680 2.492 ( 4.241 -3.864 3.654) 6.803 3.939 ( 1.487 -2.224 -0.988) 2.852 4.288 ( 0.697 0.228 0.421) 0.846 4.297 ( -1.533 -0.531 0.570) 1.719 4.557 ( -0.342 0.819 2.210) 2.382 5.047 ( -1.204 1.591 -2.444) 3.155 5.203 ( 0.068 3.888 1.791) 4.281 5.600 ( -1.151 3.849 -2.174) 4.568 5.860 ( -1.621 -2.593 -0.572) 3.111 6.075 ( 2.539 -2.189 0.422) 3.380 6.180 ( 0.588 -2.820 -0.610) 2.944 6.237 ( 0.666 -2.391 0.150) 2.486 6.477 ( -2.393 5.432 -0.142) 5.937 ======================= Grid point 141 (84/105) ======================= q-point: (-0.54 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -2.001 -0.811 -6.765) 7.101 1.047 ( 3.715 3.945 -4.660) 7.147 1.203 ( 1.465 -1.037 0.074) 1.796 1.345 ( -0.406 0.757 -0.353) 0.929 1.463 ( 1.383 -2.251 1.483) 3.029 1.716 ( 2.205 0.809 -5.781) 6.240 1.925 ( -0.240 4.327 3.157) 5.362 2.120 ( 2.572 -2.266 -0.633) 3.486 2.464 ( 2.038 -4.540 5.089) 7.118 3.951 ( 3.233 -1.653 -1.164) 3.813 4.250 ( -1.528 0.566 -0.248) 1.649 4.342 ( 2.284 0.293 0.995) 2.508 4.547 ( -1.506 0.384 2.489) 2.935 5.039 ( -2.503 1.354 -2.307) 3.664 5.204 ( -3.601 -0.146 1.997) 4.121 5.590 ( -4.280 1.142 -2.575) 5.124 5.873 ( 3.029 1.791 -0.476) 3.551 6.092 ( 3.888 -3.464 0.410) 5.223 6.180 ( 1.929 0.702 -0.439) 2.099 6.222 ( 1.819 -1.237 -0.103) 2.203 6.477 ( -5.535 2.436 -0.030) 6.048 ======================= Grid point 148 (85/105) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -0.561 0.278 -0.000) 0.626 1.038 ( 0.899 7.264 0.000) 7.320 1.176 ( -0.069 -0.269 -0.000) 0.278 1.264 ( 1.371 0.162 0.000) 1.380 1.532 ( 1.290 1.474 0.000) 1.959 1.754 ( -0.945 8.132 0.000) 8.187 1.918 ( -1.311 -0.050 -0.000) 1.312 2.149 ( -2.277 0.141 -0.000) 2.281 2.591 ( 2.336 -3.531 -0.000) 4.234 3.987 ( 1.038 6.052 0.000) 6.140 4.268 ( -3.743 -6.298 -0.000) 7.327 4.346 ( -1.139 1.268 0.000) 1.705 4.607 ( 2.548 -2.024 -0.000) 3.254 4.929 ( 0.877 1.030 0.000) 1.352 5.122 ( 0.463 -2.924 -0.000) 2.960 5.426 ( -0.070 2.672 0.000) 2.673 6.074 ( -2.963 3.995 0.000) 4.974 6.129 ( 1.012 0.839 0.000) 1.315 6.181 ( 2.585 -3.020 -0.000) 3.975 6.262 ( -2.142 0.891 -0.000) 2.320 6.356 ( 1.095 -0.052 0.000) 1.096 ======================= Grid point 149 (86/105) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -1.895 0.843 -0.000) 2.074 1.130 ( -1.590 -1.586 -0.000) 2.246 1.171 ( 1.104 2.604 0.000) 2.828 1.339 ( 2.513 2.418 0.000) 3.487 1.552 ( -0.375 -0.299 -0.000) 0.480 1.740 ( -8.008 1.706 -0.000) 8.188 1.916 ( -4.170 1.501 -0.000) 4.432 2.057 ( -1.559 -1.776 -0.000) 2.363 2.632 ( 6.731 -2.770 0.000) 7.279 4.099 ( -0.486 -4.669 -0.000) 4.694 4.141 ( 1.351 5.515 0.000) 5.678 4.322 ( -3.197 0.554 -0.000) 3.245 4.586 ( 1.038 -3.243 -0.000) 3.405 5.009 ( 1.960 3.460 0.000) 3.977 5.092 ( 1.449 -2.001 -0.000) 2.471 5.488 ( 0.564 3.193 0.000) 3.242 5.988 ( -5.101 -2.435 -0.000) 5.652 6.113 ( -0.361 -0.997 -0.000) 1.060 6.228 ( -2.121 2.565 0.000) 3.329 6.254 ( 1.109 0.001 0.000) 1.109 6.376 ( 1.614 -0.230 0.000) 1.630 ======================= Grid point 150 (87/105) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -1.743 4.667 0.000) 4.982 1.036 ( -4.441 -0.975 -0.000) 4.546 1.205 ( -0.907 1.004 0.000) 1.353 1.384 ( -0.531 -1.015 -0.000) 1.146 1.525 ( -1.280 -0.913 -0.000) 1.572 1.643 ( -6.242 4.771 0.000) 7.857 1.820 ( -1.599 -1.228 -0.000) 2.016 2.064 ( 1.186 0.709 0.000) 1.382 2.686 ( 5.599 -4.896 -0.000) 7.438 4.049 ( 2.973 -2.521 -0.000) 3.898 4.253 ( -3.248 -0.184 -0.000) 3.253 4.267 ( 1.691 3.272 0.000) 3.684 4.547 ( -0.036 -1.751 -0.000) 1.752 5.028 ( -2.165 -0.216 -0.000) 2.175 5.152 ( 2.804 1.489 0.000) 3.175 5.549 ( -0.386 2.246 0.000) 2.279 5.864 ( -2.464 -1.249 -0.000) 2.763 6.098 ( -0.241 0.442 0.000) 0.504 6.209 ( -2.821 1.599 -0.000) 3.243 6.261 ( -0.262 -0.361 -0.000) 0.446 6.408 ( 1.649 -0.482 0.000) 1.718 ======================= Grid point 152 (88/105) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -3.846 1.412 -0.000) 4.097 1.051 ( 1.602 5.963 0.000) 6.175 1.204 ( -2.015 1.794 0.000) 2.698 1.317 ( -2.001 -0.918 -0.000) 2.202 1.460 ( -1.265 -2.361 -0.000) 2.678 1.690 ( -2.624 8.232 0.000) 8.640 1.858 ( 3.602 1.008 0.000) 3.740 2.110 ( 0.642 2.571 0.000) 2.650 2.641 ( 3.075 -8.206 -0.000) 8.763 4.088 ( 3.944 -1.619 0.000) 4.264 4.200 ( -1.820 0.556 -0.000) 1.903 4.350 ( 1.374 1.841 0.000) 2.297 4.516 ( 0.121 -1.295 -0.000) 1.301 4.973 ( -3.612 0.718 -0.000) 3.682 5.170 ( -0.077 -2.123 -0.000) 2.125 5.540 ( -2.595 0.079 -0.000) 2.597 5.889 ( 2.830 3.028 0.000) 4.145 6.124 ( -0.443 2.108 0.000) 2.154 6.204 ( 0.206 0.714 0.000) 0.743 6.246 ( -1.671 1.312 0.000) 2.124 6.397 ( 0.062 -2.411 -0.000) 2.411 ======================= Grid point 154 (89/105) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -0.404 0.950 0.000) 1.032 1.144 ( -3.164 -0.445 -0.000) 3.195 1.155 ( 0.275 1.468 0.000) 1.494 1.301 ( -2.646 -0.601 -0.000) 2.714 1.465 ( 1.703 3.713 0.000) 4.085 1.800 ( -2.897 6.709 0.000) 7.308 1.921 ( 1.607 -0.215 0.000) 1.621 2.172 ( -0.883 2.510 0.000) 2.661 2.542 ( 3.513 -6.131 -0.000) 7.066 4.083 ( -3.842 0.261 -0.000) 3.851 4.212 ( 4.774 -2.359 0.000) 5.325 4.376 ( -0.998 0.536 -0.000) 1.133 4.531 ( 2.466 0.475 0.000) 2.512 4.936 ( -2.485 1.641 -0.000) 2.978 5.115 ( 0.385 -2.635 -0.000) 2.663 5.481 ( -2.915 -0.232 -0.000) 2.925 6.033 ( 4.552 3.345 0.000) 5.649 6.137 ( -0.952 0.926 0.000) 1.328 6.182 ( -3.253 -0.098 -0.000) 3.255 6.296 ( 0.674 2.988 0.000) 3.063 6.334 ( -0.064 -3.240 -0.000) 3.241 ======================= Grid point 168 (90/105) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.000 -0.000 -11.965) 11.965 0.719 ( -0.000 -0.000 -11.965) 11.965 1.042 ( -0.000 -0.000 -15.855) 15.855 1.338 ( -0.000 -0.000 -0.758) 0.758 1.338 ( -0.000 -0.000 -0.758) 0.758 1.436 ( -0.000 -0.000 -3.016) 3.016 2.046 ( 0.000 0.000 2.859) 2.859 2.046 ( 0.000 0.000 2.859) 2.859 2.601 ( 0.000 0.000 8.019) 8.019 3.896 ( -0.000 -0.000 -0.733) 0.733 4.279 ( 0.000 0.000 0.526) 0.526 4.279 ( 0.000 0.000 0.526) 0.526 4.703 ( 0.000 0.000 6.167) 6.167 5.047 ( -0.000 -0.000 -2.233) 2.233 5.429 ( 0.000 0.000 0.872) 0.872 5.767 ( -0.000 -0.000 -1.837) 1.837 5.781 ( -0.000 -0.000 -2.237) 2.237 5.781 ( -0.000 -0.000 -2.237) 2.237 6.133 ( -0.000 -0.000 -0.177) 0.177 6.133 ( -0.000 -0.000 -0.177) 0.177 6.683 ( 0.000 0.000 0.652) 0.652 ======================= Grid point 177 (91/105) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -0.274 1.497 -8.128) 8.269 1.093 ( 0.414 -4.967 -1.664) 5.255 1.186 ( -0.432 -1.818 0.390) 1.909 1.370 ( 0.997 -0.075 -1.126) 1.506 1.428 ( -0.437 -2.169 0.456) 2.259 1.736 ( 1.059 -3.579 -5.881) 6.965 2.005 ( 2.039 -0.645 -0.142) 2.143 2.031 ( -4.462 -1.963 1.159) 5.011 2.434 ( 1.271 -1.538 6.183) 6.497 3.930 ( -0.424 -2.487 -0.889) 2.675 4.265 ( 1.018 0.939 0.257) 1.409 4.332 ( -1.310 -2.381 0.582) 2.779 4.555 ( 0.373 1.476 2.715) 3.112 5.056 ( 0.310 2.120 -2.591) 3.362 5.202 ( 0.003 5.355 1.941) 5.696 5.606 ( 0.417 5.036 -2.598) 5.682 5.892 ( -0.660 -3.488 -0.680) 3.614 6.042 ( -0.268 -4.569 0.427) 4.596 6.184 ( -0.666 -1.820 -0.351) 1.970 6.219 ( 1.067 -3.195 -0.023) 3.369 6.502 ( -0.003 6.377 0.004) 6.377 ======================= Grid point 178 (92/105) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 1.477 -1.012 -4.215) 4.579 1.007 ( 1.514 -2.031 -7.151) 7.587 1.173 ( 1.115 -0.827 0.120) 1.393 1.357 ( -0.828 0.042 -0.556) 0.998 1.421 ( 2.597 -2.078 -1.349) 3.589 1.691 ( 0.537 -1.501 -8.883) 9.025 1.939 ( -1.669 2.372 3.096) 4.242 2.060 ( 3.513 -2.571 0.602) 4.395 2.430 ( 1.526 -2.277 7.528) 8.012 3.910 ( 1.183 -0.946 -0.183) 1.526 4.271 ( -0.845 -0.639 -0.007) 1.059 4.299 ( 1.924 -0.259 0.939) 2.157 4.574 ( -1.080 0.852 2.804) 3.123 5.076 ( -1.394 1.259 -2.715) 3.301 5.278 ( -3.656 3.582 1.856) 5.444 5.670 ( -3.687 3.183 -2.453) 5.454 5.833 ( 0.918 -0.103 -0.870) 1.269 6.001 ( 5.103 -5.192 0.317) 7.287 6.149 ( 0.849 -0.127 -0.513) 1.000 6.192 ( 1.451 -2.308 -0.142) 2.730 6.571 ( -3.919 3.934 0.350) 5.564 ======================= Grid point 186 (93/105) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -0.321 0.952 0.000) 1.004 1.140 ( 0.226 2.889 0.000) 2.898 1.162 ( -0.334 -0.381 -0.000) 0.507 1.301 ( 1.113 2.823 0.000) 3.035 1.532 ( 2.523 -1.452 0.000) 2.911 1.845 ( -2.458 1.300 -0.000) 2.781 1.938 ( 1.609 2.021 0.000) 2.583 2.140 ( -5.577 -1.086 -0.000) 5.682 2.519 ( 3.863 -4.098 -0.000) 5.631 4.093 ( 0.811 2.260 0.000) 2.402 4.159 ( -2.661 -2.451 -0.000) 3.617 4.368 ( -1.438 0.914 -0.000) 1.704 4.557 ( 1.820 -3.010 -0.000) 3.517 4.970 ( 1.889 3.146 0.000) 3.670 5.084 ( -0.543 -0.904 -0.000) 1.054 5.481 ( 0.199 3.146 0.000) 3.152 6.064 ( -1.446 -4.591 -0.000) 4.813 6.115 ( -0.870 -0.188 -0.000) 0.890 6.209 ( 2.093 2.842 0.000) 3.530 6.279 ( -2.222 1.421 -0.000) 2.637 6.346 ( 1.859 -0.880 0.000) 2.056 ======================= Grid point 187 (94/105) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -2.092 4.177 0.000) 4.672 1.096 ( -2.116 -1.696 -0.000) 2.712 1.204 ( 0.825 0.751 0.000) 1.115 1.367 ( 1.573 0.323 0.000) 1.606 1.526 ( 1.081 -1.891 -0.000) 2.178 1.768 ( -5.406 1.202 -0.000) 5.538 1.913 ( -8.170 -1.620 -0.000) 8.329 2.036 ( 1.746 -0.223 0.000) 1.760 2.561 ( 7.244 -4.752 0.000) 8.663 4.013 ( 0.739 -4.022 -0.000) 4.089 4.234 ( 1.155 3.737 0.000) 3.911 4.322 ( -3.235 -0.732 -0.000) 3.317 4.537 ( 1.071 -1.544 -0.000) 1.880 5.058 ( -0.821 1.196 0.000) 1.451 5.100 ( 2.344 3.150 0.000) 3.926 5.552 ( 0.072 3.562 0.000) 3.563 5.925 ( -3.570 -3.563 -0.000) 5.044 6.097 ( 0.313 -0.942 -0.000) 0.993 6.237 ( 0.890 -1.688 -0.000) 1.908 6.265 ( -1.253 -0.202 -0.000) 1.269 6.391 ( 0.288 2.972 0.000) 2.986 ======================= Grid point 189 (95/105) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -0.154 0.614 0.000) 0.633 1.068 ( -2.621 3.871 0.000) 4.675 1.222 ( 0.029 0.734 0.000) 0.734 1.348 ( -0.876 -2.004 -0.000) 2.187 1.493 ( -1.618 -2.712 -0.000) 3.158 1.747 ( -3.539 5.990 0.000) 6.957 1.804 ( 1.171 -0.247 0.000) 1.196 2.087 ( 1.742 1.829 0.000) 2.526 2.563 ( 5.123 -7.871 -0.000) 9.391 4.004 ( 3.998 -2.303 0.000) 4.614 4.250 ( -2.647 -0.020 -0.000) 2.647 4.314 ( 1.983 1.652 0.000) 2.581 4.524 ( -0.605 -0.745 -0.000) 0.960 5.040 ( -3.140 1.423 -0.000) 3.447 5.173 ( -0.112 0.458 0.000) 0.471 5.588 ( -2.342 1.839 0.000) 2.977 5.855 ( 0.632 0.398 0.000) 0.747 6.110 ( 1.585 0.547 0.000) 1.676 6.206 ( 0.284 -1.864 -0.000) 1.886 6.248 ( 0.932 -1.090 -0.000) 1.434 6.425 ( -2.725 2.360 0.000) 3.605 ======================= Grid point 191 (96/105) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -3.580 1.474 -0.000) 3.871 1.123 ( 1.424 1.653 0.000) 2.182 1.206 ( -1.629 -1.320 -0.000) 2.097 1.338 ( -1.320 1.746 0.000) 2.189 1.431 ( 1.352 0.659 0.000) 1.504 1.826 ( 0.320 3.960 0.000) 3.972 1.883 ( 1.808 3.115 0.000) 3.602 2.168 ( 1.285 2.379 0.000) 2.704 2.475 ( 3.624 -7.960 -0.000) 8.746 4.053 ( 5.060 -2.000 0.000) 5.441 4.211 ( -2.848 0.510 -0.000) 2.893 4.375 ( 1.417 0.671 0.000) 1.568 4.500 ( 0.220 -0.097 0.000) 0.240 5.001 ( -4.032 1.986 -0.000) 4.494 5.125 ( -1.419 -2.328 -0.000) 2.726 5.543 ( -3.643 0.248 -0.000) 3.652 5.947 ( 4.213 2.799 0.000) 5.058 6.134 ( 1.195 -1.548 -0.000) 1.956 6.207 ( 0.471 0.472 0.000) 0.667 6.271 ( 2.409 0.806 0.000) 2.540 6.375 ( -4.604 0.130 -0.000) 4.606 ======================= Grid point 216 (97/105) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.170 -1.631 -6.294) 6.504 0.977 ( 0.186 -6.301 -3.853) 7.388 1.167 ( -0.105 -0.186 0.145) 0.258 1.368 ( 0.548 -0.066 -1.491) 1.590 1.389 ( -0.458 -1.911 -1.194) 2.300 1.684 ( 0.305 -1.460 -11.498) 11.595 1.989 ( -0.232 -0.713 1.391) 1.580 1.999 ( -0.262 -1.510 2.209) 2.689 2.411 ( 0.216 -0.842 8.894) 8.936 3.900 ( -0.062 -0.793 0.241) 0.831 4.271 ( 0.607 -0.048 0.238) 0.653 4.289 ( -0.659 -1.878 0.598) 2.078 4.584 ( 0.063 1.241 3.061) 3.303 5.090 ( 0.032 1.316 -2.731) 3.032 5.317 ( 0.031 6.090 2.017) 6.415 5.707 ( 0.243 5.344 -2.427) 5.874 5.840 ( -0.551 -1.940 -1.053) 2.275 5.933 ( 0.275 -6.541 0.151) 6.549 6.154 ( -1.062 -1.217 -0.458) 1.679 6.166 ( 1.066 -2.291 -0.265) 2.541 6.611 ( -0.006 4.617 0.713) 4.672 ======================= Grid point 225 (98/105) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -0.074 4.328 0.000) 4.329 1.127 ( -1.004 -1.785 -0.000) 2.048 1.189 ( 0.104 0.712 0.000) 0.719 1.347 ( 0.353 1.751 0.000) 1.786 1.484 ( 3.240 -3.128 -0.000) 4.503 1.832 ( -1.678 -1.948 -0.000) 2.571 1.970 ( 3.856 0.918 0.000) 3.964 2.109 ( -8.758 -2.012 -0.000) 8.986 2.436 ( 4.411 -4.551 -0.000) 6.338 4.020 ( -1.257 -5.048 -0.000) 5.202 4.220 ( 0.454 3.714 0.000) 3.742 4.369 ( -1.443 -1.213 -0.000) 1.885 4.513 ( 1.237 -0.916 -0.000) 1.539 5.041 ( 2.067 3.961 0.000) 4.468 5.091 ( -1.104 1.801 0.000) 2.112 5.548 ( 0.278 4.030 0.000) 4.040 5.975 ( -0.703 -4.442 -0.000) 4.497 6.097 ( -1.113 -1.864 -0.000) 2.171 6.218 ( 0.689 -1.130 -0.000) 1.324 6.279 ( -0.034 -2.594 -0.000) 2.595 6.385 ( 0.537 5.434 0.000) 5.460 ======================= Grid point 227 (99/105) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -2.495 -1.604 -0.000) 2.966 1.091 ( 0.348 1.272 0.000) 1.319 1.204 ( 1.708 -0.785 0.000) 1.880 1.355 ( -0.244 -0.758 -0.000) 0.797 1.492 ( 1.745 -1.944 -0.000) 2.612 1.784 ( -0.725 0.806 0.000) 1.084 1.884 ( -8.642 -0.808 -0.000) 8.680 2.044 ( 2.726 0.976 0.000) 2.896 2.451 ( 6.322 -6.604 -0.000) 9.142 3.949 ( 1.665 -2.720 -0.000) 3.189 4.280 ( 0.898 1.095 0.000) 1.416 4.298 ( -1.727 -1.427 -0.000) 2.241 4.530 ( 0.083 0.450 0.000) 0.457 5.086 ( -1.604 1.772 0.000) 2.390 5.171 ( 0.270 4.032 0.000) 4.041 5.624 ( -1.342 3.961 0.000) 4.182 5.867 ( -1.812 -2.270 -0.000) 2.905 6.070 ( 2.539 -2.259 -0.000) 3.399 6.188 ( 0.814 -2.956 -0.000) 3.066 6.236 ( 0.532 -2.047 -0.000) 2.115 6.477 ( -2.273 5.145 0.000) 5.625 ======================= Grid point 229 (100/105) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 1.491 1.919 0.000) 2.430 1.110 ( 0.045 0.170 0.000) 0.176 1.208 ( 1.280 -2.222 -0.000) 2.564 1.358 ( -0.924 3.226 0.000) 3.356 1.428 ( -0.909 -3.508 -0.000) 3.624 1.799 ( 1.174 -0.010 0.000) 1.174 1.870 ( -0.098 6.134 0.000) 6.135 2.127 ( 2.917 1.584 0.000) 3.320 2.402 ( 4.071 -8.006 -0.000) 8.981 3.963 ( 3.911 -1.836 0.000) 4.321 4.254 ( -1.431 0.414 -0.000) 1.490 4.332 ( 2.534 0.326 0.000) 2.555 4.518 ( -1.494 0.054 -0.000) 1.495 5.074 ( -3.183 1.838 -0.000) 3.676 5.171 ( -3.505 -0.406 -0.000) 3.529 5.619 ( -4.296 1.395 -0.000) 4.517 5.878 ( 2.911 1.832 0.000) 3.440 6.086 ( 3.852 -3.301 -0.000) 5.073 6.185 ( 1.703 0.519 0.000) 1.780 6.224 ( 1.982 -1.257 0.000) 2.347 6.476 ( -5.397 2.343 -0.000) 5.883 ======================= Grid point 256 (101/105) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.000 -0.000 -5.218) 5.218 0.905 ( -0.000 -0.000 -5.218) 5.218 1.167 ( 0.000 0.000 0.714) 0.714 1.367 ( -0.000 -0.000 -1.735) 1.735 1.367 ( -0.000 -0.000 -1.735) 1.735 1.674 ( -0.000 -0.000 -15.263) 15.263 1.982 ( 0.000 0.000 2.650) 2.650 1.982 ( 0.000 0.000 2.650) 2.650 2.403 ( 0.000 0.000 9.874) 9.874 3.894 ( 0.000 0.000 0.762) 0.762 4.270 ( 0.000 0.000 0.320) 0.320 4.270 ( 0.000 0.000 0.320) 0.320 4.596 ( 0.000 0.000 3.307) 3.307 5.103 ( -0.000 -0.000 -2.694) 2.694 5.388 ( 0.000 0.000 2.564) 2.564 5.801 ( -0.000 -0.000 -1.229) 1.229 5.821 ( -0.000 -0.000 -1.258) 1.258 5.821 ( -0.000 -0.000 -1.258) 1.258 6.141 ( -0.000 -0.000 -0.475) 0.475 6.141 ( -0.000 -0.000 -0.475) 0.475 6.659 ( 0.000 0.000 1.322) 1.322 ======================= Grid point 267 (102/105) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 1.934 -0.044 0.000) 1.935 1.079 ( -2.655 -3.209 -0.000) 4.165 1.181 ( 0.034 -1.243 -0.000) 1.244 1.369 ( -1.545 0.820 -0.000) 1.749 1.438 ( 3.621 -1.360 0.000) 3.868 1.795 ( -0.395 -1.031 -0.000) 1.104 1.972 ( 4.215 -0.546 0.000) 4.250 2.068 ( -8.191 -2.273 -0.000) 8.500 2.348 ( 3.185 -4.555 -0.000) 5.558 3.939 ( -0.529 -3.289 -0.000) 3.331 4.264 ( 0.657 1.028 0.000) 1.219 4.326 ( -0.964 -2.690 -0.000) 2.857 4.523 ( 0.432 1.461 0.000) 1.523 5.098 ( 0.414 2.076 0.000) 2.117 5.166 ( 0.060 5.789 0.000) 5.789 5.635 ( 0.171 5.060 0.000) 5.063 5.901 ( -0.495 -3.289 -0.000) 3.326 6.037 ( -0.341 -4.574 -0.000) 4.586 6.189 ( -0.611 -1.724 -0.000) 1.830 6.220 ( 0.986 -3.088 -0.000) 3.241 6.500 ( 0.046 6.063 0.000) 6.064 ======================= Grid point 269 (103/105) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.724 -0.898 -0.000) 1.154 1.078 ( 3.589 -3.004 -0.000) 4.680 1.174 ( 1.629 -1.659 -0.000) 2.325 1.371 ( -0.365 2.138 0.000) 2.169 1.438 ( 0.446 -3.514 -0.000) 3.542 1.810 ( -1.516 1.495 0.000) 2.129 1.894 ( -3.360 2.240 -0.000) 4.038 2.061 ( 3.933 0.051 0.000) 3.933 2.324 ( 3.830 -5.879 -0.000) 7.017 3.910 ( 1.742 -1.441 -0.000) 2.261 4.271 ( -0.606 -0.720 -0.000) 0.941 4.291 ( 1.681 -0.202 0.000) 1.693 4.543 ( -0.908 0.684 0.000) 1.137 5.116 ( -1.368 1.224 0.000) 1.836 5.246 ( -3.685 3.487 0.000) 5.073 5.697 ( -3.460 3.391 0.000) 4.845 5.843 ( 0.544 -0.187 0.000) 0.575 5.998 ( 5.006 -4.929 -0.000) 7.025 6.156 ( 0.884 -0.178 0.000) 0.902 6.195 ( 1.330 -2.177 -0.000) 2.551 6.564 ( -3.575 3.567 0.000) 5.050 ======================= Grid point 308 (104/105) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 1.241 -3.760 -0.000) 3.959 1.009 ( -1.344 -4.369 -0.000) 4.571 1.158 ( 0.006 -0.970 -0.000) 0.970 1.384 ( -1.553 0.696 -0.000) 1.702 1.413 ( 1.887 -1.688 -0.000) 2.531 1.823 ( 0.006 4.014 0.000) 4.014 1.957 ( 2.228 -0.742 0.000) 2.349 2.017 ( -3.247 -3.420 -0.000) 4.716 2.273 ( 0.810 -3.021 -0.000) 3.127 3.895 ( -0.080 -1.460 -0.000) 1.462 4.269 ( 0.501 -0.169 0.000) 0.528 4.282 ( -0.540 -1.674 -0.000) 1.759 4.550 ( 0.057 1.111 0.000) 1.112 5.129 ( 0.032 1.160 0.000) 1.160 5.285 ( 0.077 5.870 0.000) 5.870 5.733 ( -0.011 5.001 0.000) 5.001 5.852 ( -0.158 -1.777 -0.000) 1.784 5.931 ( 0.085 -6.040 -0.000) 6.041 6.160 ( -1.180 -1.176 -0.000) 1.666 6.170 ( 1.188 -2.087 -0.000) 2.402 6.600 ( 0.000 4.065 0.000) 4.065 ======================= Grid point 350 (105/105) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 6.53e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -0.000 -0.000 -0.000) 0.000 0.958 ( -0.000 -0.000 -0.000) 0.000 1.148 ( -0.000 -0.000 -0.000) 0.000 1.391 ( -0.000 -0.000 -0.000) 0.000 1.391 ( -0.000 -0.000 -0.000) 0.000 1.903 ( -0.000 -0.000 -0.000) 0.000 1.950 ( -0.000 -0.000 -0.000) 0.000 1.950 ( -0.000 -0.000 -0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 3.881 ( -0.000 -0.000 -0.000) 0.000 4.266 ( -0.000 -0.000 -0.000) 0.000 4.266 ( -0.000 -0.000 -0.000) 0.000 4.561 ( -0.000 -0.000 -0.000) 0.000 5.140 ( -0.000 -0.000 -0.000) 0.000 5.350 ( -0.000 -0.000 -0.000) 0.000 5.815 ( -0.000 -0.000 -0.000) 0.000 5.835 ( -0.000 -0.000 -0.000) 0.000 5.835 ( -0.000 -0.000 -0.000) 0.000 6.148 ( -0.000 -0.000 -0.000) 0.000 6.148 ( -0.000 -0.000 -0.000) 0.000 6.641 ( -0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13608 10.0 132.942 132.942 109.931 0.000 0.000 0.000 3/13608 20.0 39.619 39.619 36.627 0.000 0.000 0.000 3/13608 30.0 23.703 23.703 21.914 0.000 0.000 0.000 3/13608 40.0 16.675 16.675 15.356 0.000 0.000 0.000 3/13608 50.0 12.599 12.599 11.551 0.000 0.000 0.000 3/13608 60.0 10.004 10.004 9.131 0.000 0.000 0.000 3/13608 70.0 8.254 8.254 7.500 0.000 0.000 0.000 3/13608 80.0 7.014 7.014 6.348 0.000 0.000 0.000 3/13608 90.0 6.097 6.097 5.499 0.000 0.000 0.000 3/13608 100.0 5.395 5.395 4.851 0.000 0.000 0.000 3/13608 110.0 4.842 4.842 4.341 0.000 0.000 0.000 3/13608 120.0 4.394 4.394 3.930 0.000 0.000 0.000 3/13608 130.0 4.024 4.024 3.592 0.000 0.000 0.000 3/13608 140.0 3.713 3.713 3.308 0.000 0.000 0.000 3/13608 150.0 3.448 3.448 3.068 0.000 0.000 0.000 3/13608 160.0 3.220 3.220 2.861 0.000 0.000 0.000 3/13608 170.0 3.021 3.021 2.680 0.000 0.000 0.000 3/13608 180.0 2.845 2.845 2.522 0.000 0.000 0.000 3/13608 190.0 2.690 2.690 2.382 0.000 0.000 0.000 3/13608 200.0 2.551 2.551 2.257 0.000 0.000 0.000 3/13608 210.0 2.426 2.426 2.145 0.000 0.000 0.000 3/13608 220.0 2.313 2.313 2.043 0.000 0.000 0.000 3/13608 230.0 2.210 2.210 1.951 0.000 0.000 0.000 3/13608 240.0 2.116 2.116 1.867 0.000 0.000 0.000 3/13608 250.0 2.030 2.030 1.790 0.000 0.000 0.000 3/13608 260.0 1.950 1.950 1.719 0.000 0.000 0.000 3/13608 270.0 1.877 1.877 1.654 0.000 0.000 0.000 3/13608 280.0 1.809 1.809 1.594 0.000 0.000 0.000 3/13608 290.0 1.746 1.746 1.538 0.000 0.000 0.000 3/13608 300.0 1.688 1.688 1.486 0.000 0.000 0.000 3/13608 310.0 1.633 1.633 1.437 0.000 0.000 0.000 3/13608 320.0 1.581 1.581 1.391 0.000 0.000 0.000 3/13608 330.0 1.533 1.533 1.348 0.000 0.000 0.000 3/13608 340.0 1.488 1.488 1.308 0.000 0.000 0.000 3/13608 350.0 1.445 1.445 1.270 0.000 0.000 0.000 3/13608 360.0 1.405 1.405 1.235 0.000 0.000 0.000 3/13608 370.0 1.367 1.367 1.201 0.000 0.000 0.000 3/13608 380.0 1.331 1.331 1.169 0.000 0.000 0.000 3/13608 390.0 1.296 1.296 1.139 0.000 0.000 0.000 3/13608 400.0 1.264 1.264 1.110 0.000 0.000 0.000 3/13608 410.0 1.233 1.233 1.083 0.000 0.000 0.000 3/13608 420.0 1.204 1.204 1.057 0.000 0.000 0.000 3/13608 430.0 1.176 1.176 1.032 0.000 0.000 0.000 3/13608 440.0 1.149 1.149 1.009 0.000 0.000 0.000 3/13608 450.0 1.124 1.124 0.986 0.000 0.000 0.000 3/13608 460.0 1.099 1.099 0.965 0.000 0.000 0.000 3/13608 470.0 1.076 1.076 0.944 0.000 0.000 0.000 3/13608 480.0 1.053 1.053 0.924 0.000 0.000 0.000 3/13608 490.0 1.032 1.032 0.905 0.000 0.000 0.000 3/13608 500.0 1.011 1.011 0.887 0.000 0.000 0.000 3/13608 510.0 0.991 0.991 0.870 0.000 0.000 0.000 3/13608 520.0 0.972 0.972 0.853 0.000 0.000 0.000 3/13608 530.0 0.954 0.954 0.837 0.000 0.000 0.000 3/13608 540.0 0.936 0.936 0.821 0.000 0.000 0.000 3/13608 550.0 0.920 0.920 0.806 0.000 0.000 0.000 3/13608 560.0 0.903 0.903 0.792 0.000 0.000 0.000 3/13608 570.0 0.887 0.887 0.778 0.000 0.000 0.000 3/13608 580.0 0.872 0.872 0.765 0.000 0.000 0.000 3/13608 590.0 0.857 0.857 0.752 0.000 0.000 0.000 3/13608 600.0 0.843 0.843 0.739 0.000 0.000 0.000 3/13608 610.0 0.829 0.829 0.727 0.000 0.000 0.000 3/13608 620.0 0.816 0.816 0.715 0.000 0.000 0.000 3/13608 630.0 0.803 0.803 0.704 0.000 0.000 0.000 3/13608 640.0 0.791 0.791 0.693 0.000 0.000 0.000 3/13608 650.0 0.778 0.778 0.682 0.000 0.000 0.000 3/13608 660.0 0.767 0.767 0.672 0.000 0.000 0.000 3/13608 670.0 0.755 0.755 0.662 0.000 0.000 0.000 3/13608 680.0 0.744 0.744 0.652 0.000 0.000 0.000 3/13608 690.0 0.733 0.733 0.643 0.000 0.000 0.000 3/13608 700.0 0.723 0.723 0.633 0.000 0.000 0.000 3/13608 710.0 0.713 0.713 0.625 0.000 0.000 0.000 3/13608 720.0 0.703 0.703 0.616 0.000 0.000 0.000 3/13608 730.0 0.693 0.693 0.607 0.000 0.000 0.000 3/13608 740.0 0.684 0.684 0.599 0.000 0.000 0.000 3/13608 750.0 0.675 0.675 0.591 0.000 0.000 0.000 3/13608 760.0 0.666 0.666 0.583 0.000 0.000 0.000 3/13608 770.0 0.657 0.657 0.576 0.000 0.000 0.000 3/13608 780.0 0.649 0.649 0.568 0.000 0.000 0.000 3/13608 790.0 0.641 0.641 0.561 0.000 0.000 0.000 3/13608 800.0 0.633 0.633 0.554 0.000 0.000 0.000 3/13608 810.0 0.625 0.625 0.547 0.000 0.000 0.000 3/13608 820.0 0.618 0.618 0.541 0.000 0.000 0.000 3/13608 830.0 0.610 0.610 0.534 0.000 0.000 0.000 3/13608 840.0 0.603 0.603 0.528 0.000 0.000 0.000 3/13608 850.0 0.596 0.596 0.522 0.000 0.000 0.000 3/13608 860.0 0.589 0.589 0.516 0.000 0.000 0.000 3/13608 870.0 0.582 0.582 0.510 0.000 0.000 0.000 3/13608 880.0 0.576 0.576 0.504 0.000 0.000 0.000 3/13608 890.0 0.569 0.569 0.498 0.000 0.000 0.000 3/13608 900.0 0.563 0.563 0.493 0.000 0.000 0.000 3/13608 910.0 0.557 0.557 0.487 0.000 0.000 0.000 3/13608 920.0 0.551 0.551 0.482 0.000 0.000 0.000 3/13608 930.0 0.545 0.545 0.477 0.000 0.000 0.000 3/13608 940.0 0.539 0.539 0.472 0.000 0.000 0.000 3/13608 950.0 0.533 0.533 0.467 0.000 0.000 0.000 3/13608 960.0 0.528 0.528 0.462 0.000 0.000 0.000 3/13608 970.0 0.522 0.522 0.457 0.000 0.000 0.000 3/13608 980.0 0.517 0.517 0.453 0.000 0.000 0.000 3/13608 990.0 0.512 0.512 0.448 0.000 0.000 0.000 3/13608 1000.0 0.507 0.507 0.444 0.000 0.000 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:55:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|