----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:05:33]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.158324550564628 1.823459529456688 2.604990663333330 b -3.158324550564621 1.823459529456688 2.604990663333330 c 0.000000000000003 -3.646919058913381 2.604990663333330 Atomic positions (fractional): *1 O 0.96181727577788 0.96181727577788 0.40382155679728 15.999 2 O 0.96181727577788 0.40382155679728 0.96181727577788 15.999 3 O 0.40382155679728 0.96181727577788 0.96181727577788 15.999 *4 Rb 0.48387018150207 0.48387018150207 0.48387018150207 85.468 *5 I 0.99697372014489 0.99697372014489 0.99697372014489 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.316649101129249 0.000000000000000 0.000000000000000 b -3.158324550564624 5.470378588370069 0.000000000000000 c 0.000000000000000 0.000000000000000 7.814971989999999 Atomic positions (fractional): *1 O 0.51933190632687 0.03866381265373 0.44248536945102 15.999 > 1 2 O 0.51933190632687 0.48066809367313 0.44248536945102 15.999 > 2 3 O 0.96133618734627 0.48066809367313 0.44248536945102 15.999 > 3 4 O 0.18599857299353 0.37199714598707 0.77581870278435 15.999 > 1 5 O 0.18599857299353 0.81400142700647 0.77581870278435 15.999 > 2 6 O 0.62800285401293 0.81400142700647 0.77581870278435 15.999 > 3 7 O 0.85266523966020 0.70533047932040 0.10915203611768 15.999 > 1 8 O 0.85266523966020 0.14733476033980 0.10915203611768 15.999 > 2 9 O 0.29466952067960 0.14733476033980 0.10915203611768 15.999 > 3 *10 Rb 0.33333333333333 0.66666666666667 0.15053684816873 85.468 > 4 11 Rb 0.00000000000000 0.00000000000000 0.48387018150207 85.468 > 4 12 Rb 0.66666666666667 0.33333333333333 0.81720351483540 85.468 > 4 *13 I 0.33333333333333 0.66666666666667 0.66364038681156 126.904 > 5 14 I 0.00000000000000 0.00000000000000 0.99697372014489 126.904 > 5 15 I 0.66666666666667 0.33333333333333 0.33030705347822 126.904 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.633298202258498 0.000000000000000 0.000000000000000 b -6.316649101129248 10.940757176740139 0.000000000000000 c 0.000000000000000 0.000000000000000 15.629943979999998 Atomic positions (fractional): *1 O 0.25966595316343 0.01933190632687 0.22124268472551 15.999 > 1 2 O 0.75966595316343 0.01933190632687 0.22124268472551 15.999 > 1 3 O 0.25966595316343 0.51933190632687 0.22124268472551 15.999 > 1 4 O 0.75966595316343 0.51933190632687 0.22124268472551 15.999 > 1 5 O 0.25966595316343 0.01933190632687 0.72124268472551 15.999 > 1 6 O 0.75966595316343 0.01933190632687 0.72124268472551 15.999 > 1 7 O 0.25966595316343 0.51933190632687 0.72124268472551 15.999 > 1 8 O 0.75966595316343 0.51933190632687 0.72124268472551 15.999 > 1 9 O 0.25966595316343 0.24033404683657 0.22124268472551 15.999 > 2 10 O 0.75966595316343 0.24033404683657 0.22124268472551 15.999 > 2 11 O 0.25966595316343 0.74033404683657 0.22124268472551 15.999 > 2 12 O 0.75966595316343 0.74033404683657 0.22124268472551 15.999 > 2 13 O 0.25966595316343 0.24033404683657 0.72124268472551 15.999 > 2 14 O 0.75966595316343 0.24033404683657 0.72124268472551 15.999 > 2 15 O 0.25966595316343 0.74033404683657 0.72124268472551 15.999 > 2 16 O 0.75966595316343 0.74033404683657 0.72124268472551 15.999 > 2 17 O 0.48066809367313 0.24033404683657 0.22124268472551 15.999 > 3 18 O 0.98066809367313 0.24033404683657 0.22124268472551 15.999 > 3 19 O 0.48066809367313 0.74033404683657 0.22124268472551 15.999 > 3 20 O 0.98066809367313 0.74033404683657 0.22124268472551 15.999 > 3 21 O 0.48066809367313 0.24033404683657 0.72124268472551 15.999 > 3 22 O 0.98066809367313 0.24033404683657 0.72124268472551 15.999 > 3 23 O 0.48066809367313 0.74033404683657 0.72124268472551 15.999 > 3 24 O 0.98066809367313 0.74033404683657 0.72124268472551 15.999 > 3 25 O 0.09299928649677 0.18599857299353 0.38790935139217 15.999 > 1 26 O 0.59299928649677 0.18599857299353 0.38790935139217 15.999 > 1 27 O 0.09299928649677 0.68599857299353 0.38790935139217 15.999 > 1 28 O 0.59299928649677 0.68599857299353 0.38790935139217 15.999 > 1 29 O 0.09299928649677 0.18599857299353 0.88790935139217 15.999 > 1 30 O 0.59299928649677 0.18599857299353 0.88790935139217 15.999 > 1 31 O 0.09299928649677 0.68599857299353 0.88790935139217 15.999 > 1 32 O 0.59299928649677 0.68599857299353 0.88790935139217 15.999 > 1 33 O 0.09299928649677 0.40700071350323 0.38790935139217 15.999 > 2 34 O 0.59299928649677 0.40700071350323 0.38790935139217 15.999 > 2 35 O 0.09299928649677 0.90700071350323 0.38790935139217 15.999 > 2 36 O 0.59299928649677 0.90700071350323 0.38790935139217 15.999 > 2 37 O 0.09299928649677 0.40700071350323 0.88790935139217 15.999 > 2 38 O 0.59299928649677 0.40700071350323 0.88790935139217 15.999 > 2 39 O 0.09299928649677 0.90700071350323 0.88790935139217 15.999 > 2 40 O 0.59299928649677 0.90700071350323 0.88790935139217 15.999 > 2 41 O 0.31400142700647 0.40700071350323 0.38790935139217 15.999 > 3 42 O 0.81400142700647 0.40700071350323 0.38790935139217 15.999 > 3 43 O 0.31400142700647 0.90700071350323 0.38790935139217 15.999 > 3 44 O 0.81400142700647 0.90700071350323 0.38790935139217 15.999 > 3 45 O 0.31400142700647 0.40700071350323 0.88790935139217 15.999 > 3 46 O 0.81400142700647 0.40700071350323 0.88790935139217 15.999 > 3 47 O 0.31400142700647 0.90700071350323 0.88790935139217 15.999 > 3 48 O 0.81400142700647 0.90700071350323 0.88790935139217 15.999 > 3 49 O 0.42633261983010 0.35266523966020 0.05457601805884 15.999 > 1 50 O 0.92633261983010 0.35266523966020 0.05457601805884 15.999 > 1 51 O 0.42633261983010 0.85266523966020 0.05457601805884 15.999 > 1 52 O 0.92633261983010 0.85266523966020 0.05457601805884 15.999 > 1 53 O 0.42633261983010 0.35266523966020 0.55457601805884 15.999 > 1 54 O 0.92633261983010 0.35266523966020 0.55457601805884 15.999 > 1 55 O 0.42633261983010 0.85266523966020 0.55457601805884 15.999 > 1 56 O 0.92633261983010 0.85266523966020 0.55457601805884 15.999 > 1 57 O 0.42633261983010 0.07366738016990 0.05457601805884 15.999 > 2 58 O 0.92633261983010 0.07366738016990 0.05457601805884 15.999 > 2 59 O 0.42633261983010 0.57366738016990 0.05457601805884 15.999 > 2 60 O 0.92633261983010 0.57366738016990 0.05457601805884 15.999 > 2 61 O 0.42633261983010 0.07366738016990 0.55457601805884 15.999 > 2 62 O 0.92633261983010 0.07366738016990 0.55457601805884 15.999 > 2 63 O 0.42633261983010 0.57366738016990 0.55457601805884 15.999 > 2 64 O 0.92633261983010 0.57366738016990 0.55457601805884 15.999 > 2 65 O 0.14733476033980 0.07366738016990 0.05457601805884 15.999 > 3 66 O 0.64733476033980 0.07366738016990 0.05457601805884 15.999 > 3 67 O 0.14733476033980 0.57366738016990 0.05457601805884 15.999 > 3 68 O 0.64733476033980 0.57366738016990 0.05457601805884 15.999 > 3 69 O 0.14733476033980 0.07366738016990 0.55457601805884 15.999 > 3 70 O 0.64733476033980 0.07366738016990 0.55457601805884 15.999 > 3 71 O 0.14733476033980 0.57366738016990 0.55457601805884 15.999 > 3 72 O 0.64733476033980 0.57366738016990 0.55457601805884 15.999 > 3 *73 Rb 0.16666666666667 0.33333333333333 0.07526842408437 85.468 > 4 74 Rb 0.66666666666667 0.33333333333333 0.07526842408437 85.468 > 4 75 Rb 0.16666666666667 0.83333333333333 0.07526842408437 85.468 > 4 76 Rb 0.66666666666667 0.83333333333333 0.07526842408437 85.468 > 4 77 Rb 0.16666666666667 0.33333333333333 0.57526842408437 85.468 > 4 78 Rb 0.66666666666667 0.33333333333333 0.57526842408437 85.468 > 4 79 Rb 0.16666666666667 0.83333333333333 0.57526842408437 85.468 > 4 80 Rb 0.66666666666667 0.83333333333333 0.57526842408437 85.468 > 4 81 Rb 0.00000000000000 0.00000000000000 0.24193509075103 85.468 > 4 82 Rb 0.50000000000000 0.00000000000000 0.24193509075103 85.468 > 4 83 Rb 0.00000000000000 0.50000000000000 0.24193509075103 85.468 > 4 84 Rb 0.50000000000000 0.50000000000000 0.24193509075103 85.468 > 4 85 Rb 0.00000000000000 0.00000000000000 0.74193509075103 85.468 > 4 86 Rb 0.50000000000000 0.00000000000000 0.74193509075103 85.468 > 4 87 Rb 0.00000000000000 0.50000000000000 0.74193509075103 85.468 > 4 88 Rb 0.50000000000000 0.50000000000000 0.74193509075103 85.468 > 4 89 Rb 0.33333333333333 0.16666666666667 0.40860175741770 85.468 > 4 90 Rb 0.83333333333333 0.16666666666667 0.40860175741770 85.468 > 4 91 Rb 0.33333333333333 0.66666666666667 0.40860175741770 85.468 > 4 92 Rb 0.83333333333333 0.66666666666667 0.40860175741770 85.468 > 4 93 Rb 0.33333333333333 0.16666666666667 0.90860175741770 85.468 > 4 94 Rb 0.83333333333333 0.16666666666667 0.90860175741770 85.468 > 4 95 Rb 0.33333333333333 0.66666666666667 0.90860175741770 85.468 > 4 96 Rb 0.83333333333333 0.66666666666667 0.90860175741770 85.468 > 4 *97 I 0.16666666666667 0.33333333333333 0.33182019340578 126.904 > 5 98 I 0.66666666666667 0.33333333333333 0.33182019340578 126.904 > 5 99 I 0.16666666666667 0.83333333333333 0.33182019340578 126.904 > 5 100 I 0.66666666666667 0.83333333333333 0.33182019340578 126.904 > 5 101 I 0.16666666666667 0.33333333333333 0.83182019340578 126.904 > 5 102 I 0.66666666666667 0.33333333333333 0.83182019340578 126.904 > 5 103 I 0.16666666666667 0.83333333333333 0.83182019340578 126.904 > 5 104 I 0.66666666666667 0.83333333333333 0.83182019340578 126.904 > 5 105 I 0.00000000000000 0.00000000000000 0.49848686007245 126.904 > 5 106 I 0.50000000000000 0.00000000000000 0.49848686007245 126.904 > 5 107 I 0.00000000000000 0.50000000000000 0.49848686007245 126.904 > 5 108 I 0.50000000000000 0.50000000000000 0.49848686007245 126.904 > 5 109 I 0.00000000000000 0.00000000000000 0.99848686007245 126.904 > 5 110 I 0.50000000000000 0.00000000000000 0.99848686007245 126.904 > 5 111 I 0.00000000000000 0.50000000000000 0.99848686007245 126.904 > 5 112 I 0.50000000000000 0.50000000000000 0.99848686007245 126.904 > 5 113 I 0.33333333333333 0.16666666666667 0.16515352673911 126.904 > 5 114 I 0.83333333333333 0.16666666666667 0.16515352673911 126.904 > 5 115 I 0.33333333333333 0.66666666666667 0.16515352673911 126.904 > 5 116 I 0.83333333333333 0.66666666666667 0.16515352673911 126.904 > 5 117 I 0.33333333333333 0.16666666666667 0.66515352673911 126.904 > 5 118 I 0.83333333333333 0.16666666666667 0.66515352673911 126.904 > 5 119 I 0.33333333333333 0.66666666666667 0.66515352673911 126.904 > 5 120 I 0.83333333333333 0.66666666666667 0.66515352673911 126.904 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1403095 0.0000000 0.0000000 0.0000000 4.1403095 0.0000000 0.0000000 0.0000000 3.5275618 -------------------------- Born effective charges -------------------------- 1 O -0.9972795 0.0000000 -0.0000000 0.0000000 -2.7776274 1.2406745 -0.0000000 0.5367851 -1.4410234 2 O -2.3325404 0.7709132 1.0744556 0.7709132 -1.4423665 -0.6203372 0.4648696 -0.2683926 -1.4410234 3 O -2.3325404 -0.7709132 -1.0744556 -0.7709132 -1.4423665 -0.6203372 -0.4648696 -0.2683926 -1.4410234 4 Rb 1.2892087 -0.0000000 0.0000000 0.0000000 1.2892087 -0.0000000 -0.0000000 0.0000000 1.2453371 5 I 4.3731516 0.0000000 0.0000000 0.0000000 4.3731516 -0.0000000 -0.0000000 0.0000000 3.0777332 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 3642/3642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 502 Number of blocks in projector: 342 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (502, 493), data: False |-- (90, 87), data: True |-- (192, 190), data: True |-- (220, 216), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.427 Solver_block: 160 / 160 - Time: 0.312 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.758 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 3642/3642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 502 Number of blocks in projector: 342 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (502, 493), data: False |-- (90, 87), data: True |-- (192, 190), data: True |-- (220, 216), 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 06:05:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:05:45]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.158324550564628 1.823459529456688 2.604990663333330 b -3.158324550564621 1.823459529456688 2.604990663333330 c 0.000000000000003 -3.646919058913381 2.604990663333330 Atomic positions (fractional): 1 O 0.96181727577788 0.96181727577788 0.40382155679728 15.999 2 O 0.96181727577788 0.40382155679728 0.96181727577788 15.999 3 O 0.40382155679728 0.96181727577788 0.96181727577788 15.999 4 Rb 0.48387018150207 0.48387018150207 0.48387018150207 85.468 5 I 0.99697372014489 0.99697372014489 0.99697372014489 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.633298202258498 0.000000000000000 0.000000000000000 b -6.316649101129248 10.940757176740139 0.000000000000000 c 0.000000000000000 0.000000000000000 15.629943979999998 Atomic positions (fractional): 1 O 0.25966595316343 0.01933190632687 0.22124268472551 15.999 > 1 2 O 0.75966595316343 0.01933190632687 0.22124268472551 15.999 > 1 3 O 0.25966595316343 0.51933190632687 0.22124268472551 15.999 > 1 4 O 0.75966595316343 0.51933190632687 0.22124268472551 15.999 > 1 5 O 0.25966595316343 0.01933190632687 0.72124268472551 15.999 > 1 6 O 0.75966595316343 0.01933190632687 0.72124268472551 15.999 > 1 7 O 0.25966595316343 0.51933190632687 0.72124268472551 15.999 > 1 8 O 0.75966595316343 0.51933190632687 0.72124268472551 15.999 > 1 9 O 0.25966595316343 0.24033404683657 0.22124268472551 15.999 > 9 10 O 0.75966595316343 0.24033404683657 0.22124268472551 15.999 > 9 11 O 0.25966595316343 0.74033404683657 0.22124268472551 15.999 > 9 12 O 0.75966595316343 0.74033404683657 0.22124268472551 15.999 > 9 13 O 0.25966595316343 0.24033404683657 0.72124268472551 15.999 > 9 14 O 0.75966595316343 0.24033404683657 0.72124268472551 15.999 > 9 15 O 0.25966595316343 0.74033404683657 0.72124268472551 15.999 > 9 16 O 0.75966595316343 0.74033404683657 0.72124268472551 15.999 > 9 17 O 0.48066809367313 0.24033404683657 0.22124268472551 15.999 > 17 18 O 0.98066809367313 0.24033404683657 0.22124268472551 15.999 > 17 19 O 0.48066809367313 0.74033404683657 0.22124268472551 15.999 > 17 20 O 0.98066809367313 0.74033404683657 0.22124268472551 15.999 > 17 21 O 0.48066809367313 0.24033404683657 0.72124268472551 15.999 > 17 22 O 0.98066809367313 0.24033404683657 0.72124268472551 15.999 > 17 23 O 0.48066809367313 0.74033404683657 0.72124268472551 15.999 > 17 24 O 0.98066809367313 0.74033404683657 0.72124268472551 15.999 > 17 25 O 0.09299928649677 0.18599857299353 0.38790935139217 15.999 > 1 26 O 0.59299928649677 0.18599857299353 0.38790935139217 15.999 > 1 27 O 0.09299928649677 0.68599857299353 0.38790935139217 15.999 > 1 28 O 0.59299928649677 0.68599857299353 0.38790935139217 15.999 > 1 29 O 0.09299928649677 0.18599857299353 0.88790935139217 15.999 > 1 30 O 0.59299928649677 0.18599857299353 0.88790935139217 15.999 > 1 31 O 0.09299928649677 0.68599857299353 0.88790935139217 15.999 > 1 32 O 0.59299928649677 0.68599857299353 0.88790935139217 15.999 > 1 33 O 0.09299928649677 0.40700071350323 0.38790935139217 15.999 > 9 34 O 0.59299928649677 0.40700071350323 0.38790935139217 15.999 > 9 35 O 0.09299928649677 0.90700071350323 0.38790935139217 15.999 > 9 36 O 0.59299928649677 0.90700071350323 0.38790935139217 15.999 > 9 37 O 0.09299928649677 0.40700071350323 0.88790935139217 15.999 > 9 38 O 0.59299928649677 0.40700071350323 0.88790935139217 15.999 > 9 39 O 0.09299928649677 0.90700071350323 0.88790935139217 15.999 > 9 40 O 0.59299928649677 0.90700071350323 0.88790935139217 15.999 > 9 41 O 0.31400142700647 0.40700071350323 0.38790935139217 15.999 > 17 42 O 0.81400142700647 0.40700071350323 0.38790935139217 15.999 > 17 43 O 0.31400142700647 0.90700071350323 0.38790935139217 15.999 > 17 44 O 0.81400142700647 0.90700071350323 0.38790935139217 15.999 > 17 45 O 0.31400142700647 0.40700071350323 0.88790935139217 15.999 > 17 46 O 0.81400142700647 0.40700071350323 0.88790935139217 15.999 > 17 47 O 0.31400142700647 0.90700071350323 0.88790935139217 15.999 > 17 48 O 0.81400142700647 0.90700071350323 0.88790935139217 15.999 > 17 49 O 0.42633261983010 0.35266523966020 0.05457601805884 15.999 > 1 50 O 0.92633261983010 0.35266523966020 0.05457601805884 15.999 > 1 51 O 0.42633261983010 0.85266523966020 0.05457601805884 15.999 > 1 52 O 0.92633261983010 0.85266523966020 0.05457601805884 15.999 > 1 53 O 0.42633261983010 0.35266523966020 0.55457601805884 15.999 > 1 54 O 0.92633261983010 0.35266523966020 0.55457601805884 15.999 > 1 55 O 0.42633261983010 0.85266523966020 0.55457601805884 15.999 > 1 56 O 0.92633261983010 0.85266523966020 0.55457601805884 15.999 > 1 57 O 0.42633261983010 0.07366738016990 0.05457601805884 15.999 > 9 58 O 0.92633261983010 0.07366738016990 0.05457601805884 15.999 > 9 59 O 0.42633261983010 0.57366738016990 0.05457601805884 15.999 > 9 60 O 0.92633261983010 0.57366738016990 0.05457601805884 15.999 > 9 61 O 0.42633261983010 0.07366738016990 0.55457601805884 15.999 > 9 62 O 0.92633261983010 0.07366738016990 0.55457601805884 15.999 > 9 63 O 0.42633261983010 0.57366738016990 0.55457601805884 15.999 > 9 64 O 0.92633261983010 0.57366738016990 0.55457601805884 15.999 > 9 65 O 0.14733476033980 0.07366738016990 0.05457601805884 15.999 > 17 66 O 0.64733476033980 0.07366738016990 0.05457601805884 15.999 > 17 67 O 0.14733476033980 0.57366738016990 0.05457601805884 15.999 > 17 68 O 0.64733476033980 0.57366738016990 0.05457601805884 15.999 > 17 69 O 0.14733476033980 0.07366738016990 0.55457601805884 15.999 > 17 70 O 0.64733476033980 0.07366738016990 0.55457601805884 15.999 > 17 71 O 0.14733476033980 0.57366738016990 0.55457601805884 15.999 > 17 72 O 0.64733476033980 0.57366738016990 0.55457601805884 15.999 > 17 73 Rb 0.16666666666667 0.33333333333333 0.07526842408437 85.468 > 73 74 Rb 0.66666666666667 0.33333333333333 0.07526842408437 85.468 > 73 75 Rb 0.16666666666667 0.83333333333333 0.07526842408437 85.468 > 73 76 Rb 0.66666666666667 0.83333333333333 0.07526842408437 85.468 > 73 77 Rb 0.16666666666667 0.33333333333333 0.57526842408437 85.468 > 73 78 Rb 0.66666666666667 0.33333333333333 0.57526842408437 85.468 > 73 79 Rb 0.16666666666667 0.83333333333333 0.57526842408437 85.468 > 73 80 Rb 0.66666666666667 0.83333333333333 0.57526842408437 85.468 > 73 81 Rb 0.00000000000000 0.00000000000000 0.24193509075103 85.468 > 73 82 Rb 0.50000000000000 0.00000000000000 0.24193509075103 85.468 > 73 83 Rb 0.00000000000000 0.50000000000000 0.24193509075103 85.468 > 73 84 Rb 0.50000000000000 0.50000000000000 0.24193509075103 85.468 > 73 85 Rb 0.00000000000000 0.00000000000000 0.74193509075103 85.468 > 73 86 Rb 0.50000000000000 0.00000000000000 0.74193509075103 85.468 > 73 87 Rb 0.00000000000000 0.50000000000000 0.74193509075103 85.468 > 73 88 Rb 0.50000000000000 0.50000000000000 0.74193509075103 85.468 > 73 89 Rb 0.33333333333333 0.16666666666667 0.40860175741770 85.468 > 73 90 Rb 0.83333333333333 0.16666666666667 0.40860175741770 85.468 > 73 91 Rb 0.33333333333333 0.66666666666667 0.40860175741770 85.468 > 73 92 Rb 0.83333333333333 0.66666666666667 0.40860175741770 85.468 > 73 93 Rb 0.33333333333333 0.16666666666667 0.90860175741770 85.468 > 73 94 Rb 0.83333333333333 0.16666666666667 0.90860175741770 85.468 > 73 95 Rb 0.33333333333333 0.66666666666667 0.90860175741770 85.468 > 73 96 Rb 0.83333333333333 0.66666666666667 0.90860175741770 85.468 > 73 97 I 0.16666666666667 0.33333333333333 0.33182019340578 126.904 > 97 98 I 0.66666666666667 0.33333333333333 0.33182019340578 126.904 > 97 99 I 0.16666666666667 0.83333333333333 0.33182019340578 126.904 > 97 100 I 0.66666666666667 0.83333333333333 0.33182019340578 126.904 > 97 101 I 0.16666666666667 0.33333333333333 0.83182019340578 126.904 > 97 102 I 0.66666666666667 0.33333333333333 0.83182019340578 126.904 > 97 103 I 0.16666666666667 0.83333333333333 0.83182019340578 126.904 > 97 104 I 0.66666666666667 0.83333333333333 0.83182019340578 126.904 > 97 105 I 0.00000000000000 0.00000000000000 0.49848686007245 126.904 > 97 106 I 0.50000000000000 0.00000000000000 0.49848686007245 126.904 > 97 107 I 0.00000000000000 0.50000000000000 0.49848686007245 126.904 > 97 108 I 0.50000000000000 0.50000000000000 0.49848686007245 126.904 > 97 109 I 0.00000000000000 0.00000000000000 0.99848686007245 126.904 > 97 110 I 0.50000000000000 0.00000000000000 0.99848686007245 126.904 > 97 111 I 0.00000000000000 0.50000000000000 0.99848686007245 126.904 > 97 112 I 0.50000000000000 0.50000000000000 0.99848686007245 126.904 > 97 113 I 0.33333333333333 0.16666666666667 0.16515352673911 126.904 > 97 114 I 0.83333333333333 0.16666666666667 0.16515352673911 126.904 > 97 115 I 0.33333333333333 0.66666666666667 0.16515352673911 126.904 > 97 116 I 0.83333333333333 0.66666666666667 0.16515352673911 126.904 > 97 117 I 0.33333333333333 0.16666666666667 0.66515352673911 126.904 > 97 118 I 0.83333333333333 0.16666666666667 0.66515352673911 126.904 > 97 119 I 0.33333333333333 0.66666666666667 0.66515352673911 126.904 > 97 120 I 0.83333333333333 0.66666666666667 0.66515352673911 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1403095 0.0000000 0.0000000 0.0000000 4.1403095 0.0000000 0.0000000 0.0000000 3.5275618 -------------------------- Born effective charges -------------------------- 1 O -0.9972795 0.0000000 -0.0000000 0.0000000 -2.7776274 1.2406745 -0.0000000 0.5367851 -1.4410234 2 O -2.3325404 0.7709132 1.0744556 0.7709132 -1.4423665 -0.6203372 0.4648696 -0.2683926 -1.4410234 3 O -2.3325404 -0.7709132 -1.0744556 -0.7709132 -1.4423665 -0.6203372 -0.4648696 -0.2683926 -1.4410234 4 Rb 1.2892087 -0.0000000 0.0000000 0.0000000 1.2892087 -0.0000000 -0.0000000 0.0000000 1.2453371 5 I 4.3731516 0.0000000 0.0000000 0.0000000 4.3731516 -0.0000000 -0.0000000 0.0000000 3.0777332 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: -0.00000019 (zzz) -0.00000019 (zzz) -0.00000019 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) 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 06:05:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:05:53]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.158324550564628 1.823459529456688 2.604990663333330 b -3.158324550564621 1.823459529456688 2.604990663333330 c 0.000000000000003 -3.646919058913381 2.604990663333330 Atomic positions (fractional): 1 O 0.96181727577788 0.96181727577788 0.40382155679728 15.999 2 O 0.96181727577788 0.40382155679728 0.96181727577788 15.999 3 O 0.40382155679728 0.96181727577788 0.96181727577788 15.999 4 Rb 0.48387018150207 0.48387018150207 0.48387018150207 85.468 5 I 0.99697372014489 0.99697372014489 0.99697372014489 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.633298202258498 0.000000000000000 0.000000000000000 b -6.316649101129248 10.940757176740139 0.000000000000000 c 0.000000000000000 0.000000000000000 15.629943979999998 Atomic positions (fractional): 1 O 0.25966595316343 0.01933190632687 0.22124268472551 15.999 > 1 2 O 0.75966595316343 0.01933190632687 0.22124268472551 15.999 > 1 3 O 0.25966595316343 0.51933190632687 0.22124268472551 15.999 > 1 4 O 0.75966595316343 0.51933190632687 0.22124268472551 15.999 > 1 5 O 0.25966595316343 0.01933190632687 0.72124268472551 15.999 > 1 6 O 0.75966595316343 0.01933190632687 0.72124268472551 15.999 > 1 7 O 0.25966595316343 0.51933190632687 0.72124268472551 15.999 > 1 8 O 0.75966595316343 0.51933190632687 0.72124268472551 15.999 > 1 9 O 0.25966595316343 0.24033404683657 0.22124268472551 15.999 > 9 10 O 0.75966595316343 0.24033404683657 0.22124268472551 15.999 > 9 11 O 0.25966595316343 0.74033404683657 0.22124268472551 15.999 > 9 12 O 0.75966595316343 0.74033404683657 0.22124268472551 15.999 > 9 13 O 0.25966595316343 0.24033404683657 0.72124268472551 15.999 > 9 14 O 0.75966595316343 0.24033404683657 0.72124268472551 15.999 > 9 15 O 0.25966595316343 0.74033404683657 0.72124268472551 15.999 > 9 16 O 0.75966595316343 0.74033404683657 0.72124268472551 15.999 > 9 17 O 0.48066809367313 0.24033404683657 0.22124268472551 15.999 > 17 18 O 0.98066809367313 0.24033404683657 0.22124268472551 15.999 > 17 19 O 0.48066809367313 0.74033404683657 0.22124268472551 15.999 > 17 20 O 0.98066809367313 0.74033404683657 0.22124268472551 15.999 > 17 21 O 0.48066809367313 0.24033404683657 0.72124268472551 15.999 > 17 22 O 0.98066809367313 0.24033404683657 0.72124268472551 15.999 > 17 23 O 0.48066809367313 0.74033404683657 0.72124268472551 15.999 > 17 24 O 0.98066809367313 0.74033404683657 0.72124268472551 15.999 > 17 25 O 0.09299928649677 0.18599857299353 0.38790935139217 15.999 > 1 26 O 0.59299928649677 0.18599857299353 0.38790935139217 15.999 > 1 27 O 0.09299928649677 0.68599857299353 0.38790935139217 15.999 > 1 28 O 0.59299928649677 0.68599857299353 0.38790935139217 15.999 > 1 29 O 0.09299928649677 0.18599857299353 0.88790935139217 15.999 > 1 30 O 0.59299928649677 0.18599857299353 0.88790935139217 15.999 > 1 31 O 0.09299928649677 0.68599857299353 0.88790935139217 15.999 > 1 32 O 0.59299928649677 0.68599857299353 0.88790935139217 15.999 > 1 33 O 0.09299928649677 0.40700071350323 0.38790935139217 15.999 > 9 34 O 0.59299928649677 0.40700071350323 0.38790935139217 15.999 > 9 35 O 0.09299928649677 0.90700071350323 0.38790935139217 15.999 > 9 36 O 0.59299928649677 0.90700071350323 0.38790935139217 15.999 > 9 37 O 0.09299928649677 0.40700071350323 0.88790935139217 15.999 > 9 38 O 0.59299928649677 0.40700071350323 0.88790935139217 15.999 > 9 39 O 0.09299928649677 0.90700071350323 0.88790935139217 15.999 > 9 40 O 0.59299928649677 0.90700071350323 0.88790935139217 15.999 > 9 41 O 0.31400142700647 0.40700071350323 0.38790935139217 15.999 > 17 42 O 0.81400142700647 0.40700071350323 0.38790935139217 15.999 > 17 43 O 0.31400142700647 0.90700071350323 0.38790935139217 15.999 > 17 44 O 0.81400142700647 0.90700071350323 0.38790935139217 15.999 > 17 45 O 0.31400142700647 0.40700071350323 0.88790935139217 15.999 > 17 46 O 0.81400142700647 0.40700071350323 0.88790935139217 15.999 > 17 47 O 0.31400142700647 0.90700071350323 0.88790935139217 15.999 > 17 48 O 0.81400142700647 0.90700071350323 0.88790935139217 15.999 > 17 49 O 0.42633261983010 0.35266523966020 0.05457601805884 15.999 > 1 50 O 0.92633261983010 0.35266523966020 0.05457601805884 15.999 > 1 51 O 0.42633261983010 0.85266523966020 0.05457601805884 15.999 > 1 52 O 0.92633261983010 0.85266523966020 0.05457601805884 15.999 > 1 53 O 0.42633261983010 0.35266523966020 0.55457601805884 15.999 > 1 54 O 0.92633261983010 0.35266523966020 0.55457601805884 15.999 > 1 55 O 0.42633261983010 0.85266523966020 0.55457601805884 15.999 > 1 56 O 0.92633261983010 0.85266523966020 0.55457601805884 15.999 > 1 57 O 0.42633261983010 0.07366738016990 0.05457601805884 15.999 > 9 58 O 0.92633261983010 0.07366738016990 0.05457601805884 15.999 > 9 59 O 0.42633261983010 0.57366738016990 0.05457601805884 15.999 > 9 60 O 0.92633261983010 0.57366738016990 0.05457601805884 15.999 > 9 61 O 0.42633261983010 0.07366738016990 0.55457601805884 15.999 > 9 62 O 0.92633261983010 0.07366738016990 0.55457601805884 15.999 > 9 63 O 0.42633261983010 0.57366738016990 0.55457601805884 15.999 > 9 64 O 0.92633261983010 0.57366738016990 0.55457601805884 15.999 > 9 65 O 0.14733476033980 0.07366738016990 0.05457601805884 15.999 > 17 66 O 0.64733476033980 0.07366738016990 0.05457601805884 15.999 > 17 67 O 0.14733476033980 0.57366738016990 0.05457601805884 15.999 > 17 68 O 0.64733476033980 0.57366738016990 0.05457601805884 15.999 > 17 69 O 0.14733476033980 0.07366738016990 0.55457601805884 15.999 > 17 70 O 0.64733476033980 0.07366738016990 0.55457601805884 15.999 > 17 71 O 0.14733476033980 0.57366738016990 0.55457601805884 15.999 > 17 72 O 0.64733476033980 0.57366738016990 0.55457601805884 15.999 > 17 73 Rb 0.16666666666667 0.33333333333333 0.07526842408437 85.468 > 73 74 Rb 0.66666666666667 0.33333333333333 0.07526842408437 85.468 > 73 75 Rb 0.16666666666667 0.83333333333333 0.07526842408437 85.468 > 73 76 Rb 0.66666666666667 0.83333333333333 0.07526842408437 85.468 > 73 77 Rb 0.16666666666667 0.33333333333333 0.57526842408437 85.468 > 73 78 Rb 0.66666666666667 0.33333333333333 0.57526842408437 85.468 > 73 79 Rb 0.16666666666667 0.83333333333333 0.57526842408437 85.468 > 73 80 Rb 0.66666666666667 0.83333333333333 0.57526842408437 85.468 > 73 81 Rb 0.00000000000000 0.00000000000000 0.24193509075103 85.468 > 73 82 Rb 0.50000000000000 0.00000000000000 0.24193509075103 85.468 > 73 83 Rb 0.00000000000000 0.50000000000000 0.24193509075103 85.468 > 73 84 Rb 0.50000000000000 0.50000000000000 0.24193509075103 85.468 > 73 85 Rb 0.00000000000000 0.00000000000000 0.74193509075103 85.468 > 73 86 Rb 0.50000000000000 0.00000000000000 0.74193509075103 85.468 > 73 87 Rb 0.00000000000000 0.50000000000000 0.74193509075103 85.468 > 73 88 Rb 0.50000000000000 0.50000000000000 0.74193509075103 85.468 > 73 89 Rb 0.33333333333333 0.16666666666667 0.40860175741770 85.468 > 73 90 Rb 0.83333333333333 0.16666666666667 0.40860175741770 85.468 > 73 91 Rb 0.33333333333333 0.66666666666667 0.40860175741770 85.468 > 73 92 Rb 0.83333333333333 0.66666666666667 0.40860175741770 85.468 > 73 93 Rb 0.33333333333333 0.16666666666667 0.90860175741770 85.468 > 73 94 Rb 0.83333333333333 0.16666666666667 0.90860175741770 85.468 > 73 95 Rb 0.33333333333333 0.66666666666667 0.90860175741770 85.468 > 73 96 Rb 0.83333333333333 0.66666666666667 0.90860175741770 85.468 > 73 97 I 0.16666666666667 0.33333333333333 0.33182019340578 126.904 > 97 98 I 0.66666666666667 0.33333333333333 0.33182019340578 126.904 > 97 99 I 0.16666666666667 0.83333333333333 0.33182019340578 126.904 > 97 100 I 0.66666666666667 0.83333333333333 0.33182019340578 126.904 > 97 101 I 0.16666666666667 0.33333333333333 0.83182019340578 126.904 > 97 102 I 0.66666666666667 0.33333333333333 0.83182019340578 126.904 > 97 103 I 0.16666666666667 0.83333333333333 0.83182019340578 126.904 > 97 104 I 0.66666666666667 0.83333333333333 0.83182019340578 126.904 > 97 105 I 0.00000000000000 0.00000000000000 0.49848686007245 126.904 > 97 106 I 0.50000000000000 0.00000000000000 0.49848686007245 126.904 > 97 107 I 0.00000000000000 0.50000000000000 0.49848686007245 126.904 > 97 108 I 0.50000000000000 0.50000000000000 0.49848686007245 126.904 > 97 109 I 0.00000000000000 0.00000000000000 0.99848686007245 126.904 > 97 110 I 0.50000000000000 0.00000000000000 0.99848686007245 126.904 > 97 111 I 0.00000000000000 0.50000000000000 0.99848686007245 126.904 > 97 112 I 0.50000000000000 0.50000000000000 0.99848686007245 126.904 > 97 113 I 0.33333333333333 0.16666666666667 0.16515352673911 126.904 > 97 114 I 0.83333333333333 0.16666666666667 0.16515352673911 126.904 > 97 115 I 0.33333333333333 0.66666666666667 0.16515352673911 126.904 > 97 116 I 0.83333333333333 0.66666666666667 0.16515352673911 126.904 > 97 117 I 0.33333333333333 0.16666666666667 0.66515352673911 126.904 > 97 118 I 0.83333333333333 0.16666666666667 0.66515352673911 126.904 > 97 119 I 0.33333333333333 0.66666666666667 0.66515352673911 126.904 > 97 120 I 0.83333333333333 0.66666666666667 0.66515352673911 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1403095 0.0000000 0.0000000 0.0000000 4.1403095 0.0000000 0.0000000 0.0000000 3.5275618 -------------------------- Born effective charges -------------------------- 1 O -0.9972795 0.0000000 -0.0000000 0.0000000 -2.7776274 1.2406745 -0.0000000 0.5367851 -1.4410234 2 O -2.3325404 0.7709132 1.0744556 0.7709132 -1.4423665 -0.6203372 0.4648696 -0.2683926 -1.4410234 3 O -2.3325404 -0.7709132 -1.0744556 -0.7709132 -1.4423665 -0.6203372 -0.4648696 -0.2683926 -1.4410234 4 Rb 1.2892087 -0.0000000 0.0000000 0.0000000 1.2892087 -0.0000000 -0.0000000 0.0000000 1.2453371 5 I 4.3731516 0.0000000 0.0000000 0.0000000 4.3731516 -0.0000000 -0.0000000 0.0000000 3.0777332 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000019 (zzz) -0.00000019 (zzz) -0.00000019 (zzz) 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 ... [ 11 11 11 ] 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: 0.93, Number of G-points: 305, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/146) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 -0.000) 0.000 2.560 ( 0.000 0.000 -0.000) 0.000 2.560 ( 0.000 0.000 -0.000) 0.000 4.024 ( -0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 -0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 8.404 ( 0.000 0.000 -0.000) 0.000 8.404 ( 0.000 0.000 -0.000) 0.000 9.584 ( 0.000 0.000 -0.000) 0.000 20.070 ( -0.000 0.000 -0.000) 0.000 20.070 ( -0.000 0.000 0.000) 0.000 21.118 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/146) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 15.694 9.061 8.528) 20.028 0.463 ( 14.530 8.389 14.945) 22.469 0.746 ( 24.816 14.327 21.775) 35.990 2.497 ( -2.541 -1.467 1.842) 3.465 2.540 ( -1.302 -0.752 -1.293) 1.983 3.015 ( 1.196 0.691 0.314) 1.416 4.005 ( -0.451 -0.260 -2.345) 2.402 5.083 ( 0.544 0.314 0.705) 0.944 5.192 ( 3.643 2.103 -5.262) 6.737 8.427 ( 1.381 0.797 1.596) 2.256 8.638 ( 10.940 6.316 -15.746) 20.187 10.004 ( -24.322 -14.042 43.118) 51.458 20.081 ( 0.671 0.388 0.635) 1.002 20.919 ( 17.545 10.130 -28.343) 34.839 22.680 ( 20.693 11.947 -28.061) 36.856 ======================= Grid point 2 (3/146) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 15.190 8.770 8.114) 19.325 0.897 ( 13.337 7.700 13.392) 20.409 1.440 ( 22.141 12.783 18.957) 31.827 2.456 ( -3.121 -1.802 0.321) 3.618 2.481 ( -2.514 -1.452 -2.337) 3.727 3.058 ( 2.330 1.345 1.179) 2.938 3.957 ( -0.684 -0.395 -3.874) 3.953 5.105 ( 0.580 0.335 0.957) 1.168 5.211 ( 2.452 1.416 -1.236) 3.090 8.488 ( 2.228 1.287 2.524) 3.604 8.675 ( 6.468 3.734 -6.848) 10.133 10.051 ( -9.223 -5.325 20.141) 22.784 20.100 ( 0.398 0.230 0.442) 0.637 20.918 ( 7.456 4.305 -13.594) 16.091 22.767 ( 10.904 6.296 -10.016) 16.089 ======================= Grid point 3 (4/146) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 14.353 8.287 7.601) 18.233 1.283 ( 11.843 6.838 11.367) 17.783 2.010 ( 16.747 9.669 13.924) 23.829 2.382 ( -4.584 -2.646 -0.428) 5.310 2.391 ( -3.612 -2.086 -3.039) 5.161 3.129 ( 3.341 1.929 1.263) 4.060 3.894 ( -0.746 -0.431 -4.244) 4.330 5.122 ( 0.131 0.076 0.695) 0.712 5.263 ( 2.831 1.634 1.337) 3.531 8.563 ( 2.304 1.330 2.541) 3.679 8.722 ( 4.553 2.629 -3.439) 6.282 10.112 ( -3.688 -2.129 11.403) 12.172 20.099 ( -0.604 -0.349 -0.408) 0.808 20.884 ( 2.932 1.693 -9.386) 9.978 22.847 ( 5.809 3.354 -4.189) 7.908 ======================= Grid point 4 (5/146) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 13.043 7.530 6.684) 16.477 1.614 ( 10.129 5.848 9.094) 14.815 2.256 ( -5.748 -3.319 -2.168) 6.983 2.272 ( -4.725 -2.728 -3.634) 6.555 2.404 ( 9.027 5.212 9.007) 13.776 3.201 ( 2.874 1.659 0.290) 3.332 3.835 ( -0.691 -0.399 -3.405) 3.498 5.126 ( -0.256 -0.148 0.283) 0.409 5.344 ( 2.931 1.692 2.517) 4.218 8.628 ( 1.683 0.972 1.813) 2.657 8.765 ( 2.795 1.614 -1.571) 3.589 10.169 ( -1.168 -0.674 6.049) 6.197 20.072 ( -1.188 -0.686 -0.934) 1.659 20.821 ( 0.576 0.332 -6.510) 6.544 22.888 ( 2.197 1.269 -1.895) 3.167 ======================= Grid point 5 (6/146) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 10.518 6.072 4.933) 13.108 1.875 ( 7.257 4.190 6.019) 10.317 2.085 ( -8.158 -4.710 -3.229) 9.959 2.126 ( -5.315 -3.069 -4.049) 7.353 2.595 ( 3.141 1.813 3.119) 4.784 3.238 ( 1.025 0.592 -0.247) 1.209 3.796 ( -0.314 -0.181 -1.342) 1.390 5.123 ( -0.173 -0.100 0.052) 0.206 5.412 ( 1.329 0.767 1.271) 1.992 8.665 ( 0.612 0.353 0.650) 0.960 8.789 ( 0.944 0.545 -0.441) 1.176 10.203 ( -0.207 -0.119 1.907) 1.921 20.044 ( -0.604 -0.349 -0.487) 0.850 20.771 ( -0.047 -0.027 -2.436) 2.437 22.896 ( 0.417 0.241 -0.593) 0.764 ======================= Grid point 12 (7/146) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 6.331 14.439) 15.766 0.605 ( 0.000 8.587 18.968) 20.821 1.061 ( 0.000 23.076 27.206) 35.675 2.511 ( 0.000 -1.991 -0.294) 2.013 2.604 ( 0.000 1.845 2.306) 2.953 2.938 ( -0.000 -3.792 -1.869) 4.227 3.961 ( -0.000 -0.684 -4.824) 4.872 5.002 ( -0.000 -2.924 -3.725) 4.735 5.174 ( -0.000 7.198 -2.292) 7.554 8.451 ( 0.000 1.461 2.934) 3.278 8.542 ( -0.000 9.665 -3.404) 10.247 10.383 ( 0.000 -30.912 22.445) 38.201 20.206 ( 0.000 5.232 7.581) 9.211 20.592 ( -0.000 31.389 -21.834) 38.236 22.430 ( -0.000 18.284 -9.886) 20.785 ======================= Grid point 13 (8/146) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 13.696 7.008 11.193) 19.026 0.950 ( 8.612 7.130 15.896) 19.434 1.604 ( 8.027 19.496 22.662) 30.953 2.476 ( -1.668 -1.563 -1.192) 2.578 2.564 ( -8.570 0.625 2.558) 8.965 2.968 ( 7.994 -2.468 -1.004) 8.426 3.889 ( 0.521 -1.092 -6.607) 6.717 4.987 ( 7.633 -4.584 -4.272) 9.875 5.207 ( 0.021 5.442 -1.255) 5.585 8.515 ( 0.979 1.814 3.907) 4.418 8.611 ( 2.448 6.961 -1.052) 7.453 10.321 ( -8.019 -14.590 14.687) 22.201 20.247 ( -10.021 9.183 5.573) 14.690 20.714 ( 9.940 11.395 -9.759) 17.997 22.561 ( 10.860 9.890 -5.812) 15.796 ======================= Grid point 14 (9/146) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 12.814 7.860 9.519) 17.793 1.308 ( 10.448 5.453 12.381) 17.093 2.084 ( 8.464 12.843 13.798) 20.663 2.406 ( -3.746 -1.550 -2.070) 4.552 2.476 ( -8.022 -0.488 4.185) 9.061 3.063 ( 6.858 -0.131 -0.067) 6.859 3.813 ( 1.635 -1.302 -7.213) 7.510 5.026 ( 8.881 -4.483 -3.610) 10.583 5.240 ( 1.396 3.318 -0.574) 3.646 8.591 ( 0.846 1.729 4.026) 4.463 8.693 ( 2.005 5.939 0.163) 6.270 10.277 ( -5.637 -6.851 9.652) 13.109 20.230 ( -9.848 8.457 3.539) 13.455 20.787 ( 2.867 4.101 -3.996) 6.403 22.720 ( 9.339 4.910 -3.458) 11.103 ======================= Grid point 15 (10/146) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 11.574 7.932 7.948) 16.126 1.622 ( 9.915 4.057 9.564) 14.361 2.258 ( -2.684 -2.402 -0.721) 3.673 2.304 ( -5.412 -0.971 -2.584) 6.076 2.512 ( -0.691 6.178 10.445) 12.156 3.150 ( 4.872 0.675 -0.179) 4.922 3.753 ( 2.817 -1.230 -6.478) 7.170 5.065 ( 6.021 -2.928 -3.352) 7.487 5.296 ( 4.337 0.601 -0.096) 4.379 8.655 ( 0.068 1.309 3.429) 3.671 8.766 ( 0.724 5.260 0.833) 5.374 10.260 ( -3.505 -3.507 5.729) 7.577 20.191 ( -9.259 7.272 2.504) 12.037 20.794 ( -1.157 1.868 -0.104) 2.200 22.821 ( 5.352 2.024 -2.179) 6.123 ======================= Grid point 16 (11/146) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 9.582 6.805 5.890) 13.146 1.878 ( 7.861 2.787 6.851) 10.794 2.127 ( -7.199 -4.190 -2.361) 8.658 2.152 ( -8.241 -2.978 -3.046) 9.277 2.640 ( -0.856 3.319 3.980) 5.253 3.208 ( 2.896 0.233 -0.075) 2.907 3.728 ( 4.008 -0.941 -4.424) 6.044 5.076 ( 3.866 -1.672 -3.288) 5.343 5.351 ( 4.416 -1.935 -1.422) 5.027 8.690 ( -1.118 0.668 2.350) 2.687 8.817 ( -0.876 4.424 1.225) 4.673 10.242 ( -2.580 -2.154 2.401) 4.131 20.153 ( -7.774 6.730 2.579) 10.601 20.804 ( -2.418 1.656 4.355) 5.249 22.866 ( 2.610 0.675 -1.288) 2.988 ======================= Grid point 17 (12/146) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -8.673 -5.591 -3.754) 10.981 1.909 ( -11.063 -3.695 -3.428) 12.158 2.055 ( 6.521 5.154 3.106) 8.873 2.121 ( 5.631 2.066 4.829) 7.700 2.623 ( -5.417 0.162 -1.599) 5.651 3.231 ( 0.703 -1.158 -0.129) 1.361 3.752 ( 5.006 -0.618 -1.739) 5.336 5.080 ( 3.297 -0.725 -3.006) 4.521 5.342 ( 2.276 -4.182 -4.085) 6.273 8.687 ( -2.391 -0.079 1.054) 2.615 8.843 ( -2.464 3.381 1.749) 4.535 10.199 ( -2.621 -1.713 -0.815) 3.235 20.145 ( -5.802 6.578 3.259) 9.357 20.860 ( -2.521 2.011 8.583) 9.169 22.888 ( 1.505 0.153 -0.271) 1.537 ======================= Grid point 18 (13/146) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -14.014 -6.905 -4.732) 16.324 1.640 ( -13.159 -4.737 -5.927) 15.189 2.218 ( 6.130 3.208 2.107) 7.232 2.271 ( 3.529 2.098 3.689) 5.520 2.456 ( -10.816 -1.308 -4.669) 11.853 3.195 ( -1.562 -3.210 -2.041) 4.112 3.815 ( 5.099 -0.374 0.431) 5.130 5.088 ( 2.638 0.073 -2.672) 3.755 5.268 ( 1.555 -5.319 -5.463) 7.781 8.646 ( -3.429 -0.712 -0.143) 3.505 8.846 ( -3.836 2.174 2.768) 5.206 10.116 ( -2.937 -1.483 -4.272) 5.392 20.165 ( -4.553 6.162 3.456) 8.405 20.955 ( -2.806 1.957 10.924) 11.447 22.906 ( 0.581 -0.604 0.845) 1.190 ======================= Grid point 19 (14/146) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -16.197 -7.130 -3.962) 18.135 1.319 ( -15.923 -4.345 -6.564) 17.763 2.065 ( -19.482 -5.333 -10.054) 22.563 2.342 ( 5.152 1.125 1.500) 5.483 2.436 ( 1.472 4.342 4.368) 6.332 3.097 ( -1.612 -4.656 -4.324) 6.556 3.893 ( 4.237 -0.162 1.523) 4.505 5.088 ( 1.216 -0.305 -2.239) 2.566 5.198 ( 2.893 -3.992 -4.386) 6.599 8.578 ( -3.965 -0.982 -0.923) 4.188 8.838 ( -4.744 0.978 4.453) 6.580 9.990 ( -2.992 -1.122 -8.095) 8.703 20.184 ( -4.504 5.030 2.592) 7.232 21.052 ( -3.576 1.359 10.880) 11.533 22.911 ( -0.949 -1.833 2.315) 3.101 ======================= Grid point 20 (15/146) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -18.143 -5.461 -2.673) 19.135 0.967 ( -19.427 -3.054 -4.087) 20.086 1.533 ( -27.678 -6.735 -12.370) 31.056 2.426 ( 3.818 0.585 0.656) 3.918 2.534 ( -0.202 3.980 4.049) 5.681 2.995 ( 0.751 -4.501 -4.470) 6.388 3.963 ( 2.952 0.017 1.403) 3.268 5.070 ( 0.635 -1.453 -1.389) 2.108 5.185 ( 3.118 -1.140 -2.110) 3.934 8.502 ( -3.765 -0.746 -0.945) 3.953 8.836 ( -4.548 0.194 6.269) 7.747 9.824 ( -3.303 -0.710 -11.233) 11.730 20.174 ( -4.725 3.060 1.155) 5.747 21.122 ( -3.715 0.746 8.657) 9.450 22.911 ( -1.732 -2.197 4.556) 5.346 ======================= Grid point 21 (16/146) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -20.267 0.000 0.000) 20.267 0.640 ( -21.635 0.000 0.000) 21.635 0.955 ( -32.653 0.000 0.000) 32.653 2.476 ( 2.118 -0.000 -0.000) 2.118 2.568 ( -1.185 0.000 0.000) 1.185 2.967 ( 2.254 -0.000 -0.000) 2.254 4.005 ( 1.582 -0.000 -0.000) 1.582 5.062 ( 0.587 -0.000 -0.000) 0.587 5.210 ( 2.129 -0.000 -0.000) 2.129 8.444 ( -2.772 0.000 0.000) 2.772 8.844 ( -2.218 0.000 0.000) 2.218 9.659 ( -5.070 0.000 0.000) 5.070 20.129 ( -3.912 0.000 0.000) 3.912 21.147 ( -1.964 0.000 0.000) 1.964 22.932 ( 0.001 -0.000 -0.000) 0.001 ======================= Grid point 24 (17/146) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 7.528 12.896) 14.933 1.144 ( 0.000 7.408 15.399) 17.088 1.961 ( 0.000 17.547 18.096) 25.207 2.462 ( -0.000 -1.712 -1.083) 2.026 2.711 ( 0.000 2.304 3.370) 4.082 2.851 ( 0.000 -2.763 1.942) 3.377 3.779 ( -0.000 -2.017 -8.792) 9.020 4.830 ( -0.000 -3.956 -5.229) 6.557 5.234 ( -0.000 4.115 -1.309) 4.318 8.580 ( 0.000 2.689 4.856) 5.551 8.661 ( 0.000 6.856 1.614) 7.044 10.388 ( 0.000 -13.094 9.304) 16.063 20.561 ( 0.000 8.568 12.130) 14.851 20.600 ( -0.000 13.027 -9.468) 16.104 22.518 ( -0.000 8.589 -2.097) 8.842 ======================= Grid point 25 (18/146) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 10.012 6.831 9.839) 15.611 1.397 ( 4.262 6.024 12.434) 14.459 2.236 ( 1.465 7.760 6.336) 10.125 2.419 ( -2.436 -1.264 -1.155) 2.978 2.687 ( -8.059 2.873 7.285) 11.237 2.979 ( 6.441 1.854 4.629) 8.146 3.667 ( 2.339 -2.483 -9.508) 10.102 4.802 ( 7.864 -3.732 -4.605) 9.848 5.246 ( 0.249 2.324 -1.267) 2.659 8.660 ( -0.300 2.777 5.017) 5.742 8.747 ( 0.509 6.671 2.382) 7.101 10.364 ( -2.662 -8.461 6.289) 10.873 20.508 ( -10.080 10.353 -1.734) 14.553 20.800 ( 1.331 6.500 7.026) 9.664 22.616 ( 6.471 5.576 -1.094) 8.611 ======================= Grid point 26 (19/146) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 12.728 6.275 6.827) 15.747 1.643 ( 6.367 4.021 9.143) 11.845 2.266 ( -2.076 -3.432 -0.934) 4.118 2.350 ( -4.797 0.746 -1.834) 5.189 2.726 ( -4.796 4.248 7.890) 10.164 3.112 ( 2.400 2.678 3.531) 5.040 3.596 ( 4.671 -1.853 -8.056) 9.494 4.857 ( 9.977 -3.327 -4.377) 11.391 5.258 ( 1.506 0.602 -0.669) 1.754 8.727 ( -1.291 2.322 4.473) 5.202 8.833 ( -0.158 6.418 2.359) 6.840 10.327 ( -2.826 -5.255 3.949) 7.155 20.427 ( -9.302 8.397 -1.299) 12.599 20.908 ( -4.679 5.150 8.842) 11.252 22.735 ( 6.130 2.916 -1.008) 6.863 ======================= Grid point 27 (20/146) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 11.406 6.021 3.955) 13.491 1.854 ( 7.294 1.351 6.230) 9.687 2.157 ( -4.820 -4.794 -1.857) 7.048 2.231 ( -8.574 -0.929 -2.176) 8.894 2.760 ( -4.424 2.519 3.888) 6.405 3.181 ( 1.473 1.097 1.468) 2.351 3.583 ( 5.845 -1.025 -5.344) 7.986 4.910 ( 8.217 -2.774 -4.971) 9.996 5.275 ( 1.849 -1.371 -1.045) 2.528 8.761 ( -2.606 1.529 3.383) 4.536 8.899 ( -1.371 5.819 2.079) 6.329 10.285 ( -2.885 -3.540 1.895) 4.945 20.358 ( -7.767 7.069 -0.080) 10.502 20.984 ( -6.235 5.087 11.022) 13.647 22.812 ( 3.853 1.400 -0.867) 4.191 ======================= Grid point 28 (21/146) ======================= q-point: (-0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( -3.482 -2.997 -2.797) 5.378 1.981 ( -2.389 -1.100 -1.220) 2.899 2.077 ( -2.963 0.277 2.002) 3.587 2.108 ( 4.785 1.819 2.982) 5.925 2.722 ( -7.519 1.394 1.108) 7.727 3.210 ( 0.651 -0.804 0.090) 1.038 3.620 ( 7.200 -0.962 -3.025) 7.868 4.940 ( 7.117 -1.869 -5.029) 8.913 5.245 ( -0.049 -3.532 -2.916) 4.581 8.755 ( -3.925 0.624 2.034) 4.465 8.938 ( -2.548 4.784 1.963) 5.765 10.223 ( -3.729 -2.693 -0.089) 4.600 20.325 ( -5.788 6.269 1.501) 8.663 21.075 ( -5.834 4.934 12.245) 14.433 22.858 ( 2.456 0.775 -0.284) 2.591 ======================= Grid point 29 (22/146) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -11.660 -5.136 -3.747) 13.281 1.766 ( -14.200 -2.751 -3.112) 14.795 2.178 ( 5.599 1.471 2.156) 6.178 2.278 ( 6.967 3.163 3.913) 8.594 2.582 ( -13.188 0.330 -1.303) 13.257 3.170 ( -2.701 -2.883 -2.163) 4.504 3.702 ( 8.482 -0.855 -1.233) 8.613 4.972 ( 6.764 -0.770 -4.730) 8.290 5.161 ( -1.059 -4.425 -3.237) 5.584 8.709 ( -4.916 -0.086 0.809) 4.983 8.953 ( -3.332 3.328 2.128) 5.167 10.127 ( -5.288 -2.088 -1.949) 6.010 20.323 ( -4.583 5.229 2.261) 7.311 21.172 ( -5.126 3.907 10.998) 12.748 22.892 ( 1.657 0.176 0.357) 1.704 ======================= Grid point 30 (23/146) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -15.067 -3.330 -2.058) 15.567 1.493 ( -16.651 -1.852 -1.867) 16.858 2.269 ( -17.997 -1.010 -1.406) 18.080 2.288 ( 1.575 0.829 0.194) 1.790 2.462 ( 5.432 2.311 2.099) 6.265 3.049 ( -4.552 -3.557 -3.596) 6.805 3.810 ( 7.822 -0.373 -0.021) 7.831 5.012 ( 5.772 0.201 -3.593) 6.802 5.093 ( 0.217 -3.269 -1.189) 3.486 8.636 ( -5.340 -0.329 0.025) 5.351 8.949 ( -3.468 1.607 2.109) 4.365 9.994 ( -7.051 -1.270 -2.871) 7.718 20.317 ( -4.674 3.202 1.567) 5.878 21.234 ( -4.455 2.098 6.859) 8.444 22.915 ( 0.873 -0.484 0.645) 1.188 ======================= Grid point 31 (24/146) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -17.605 0.000 0.000) 17.605 1.221 ( -18.533 0.000 0.000) 18.533 1.858 ( -29.357 0.000 0.000) 29.357 2.369 ( 4.928 -0.000 -0.000) 4.928 2.566 ( 3.353 -0.000 -0.000) 3.353 2.947 ( -2.526 0.000 0.000) 2.526 3.908 ( 5.604 -0.000 -0.000) 5.604 5.044 ( 1.276 -0.000 -0.000) 1.276 5.105 ( 4.376 -0.000 -0.000) 4.376 8.558 ( -4.978 0.000 0.000) 4.978 8.924 ( -3.094 0.000 0.000) 3.094 9.855 ( -7.976 0.000 0.000) 7.976 20.269 ( -5.201 0.000 0.000) 5.201 21.227 ( -3.605 0.000 0.000) 3.605 22.927 ( 0.483 -0.000 -0.000) 0.483 ======================= Grid point 36 (25/146) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 0.000 5.618 7.770) 9.588 1.549 ( 0.000 5.437 10.039) 11.417 2.285 ( -0.000 -1.131 -0.223) 1.153 2.426 ( -0.000 1.118 -1.025) 1.517 2.795 ( 0.000 -0.127 0.918) 0.927 3.109 ( 0.000 7.973 13.721) 15.869 3.507 ( -0.000 -2.921 -9.736) 10.165 4.676 ( -0.000 -1.858 -3.039) 3.562 5.241 ( -0.000 1.016 -1.350) 1.690 8.749 ( 0.000 3.150 5.121) 6.012 8.832 ( 0.000 6.681 3.085) 7.359 10.373 ( 0.000 -7.185 3.819) 8.137 20.574 ( -0.000 5.807 -6.277) 8.551 21.008 ( 0.000 9.170 12.572) 15.561 22.612 ( -0.000 4.968 0.583) 5.003 ======================= Grid point 37 (26/146) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 9.270 3.696 4.133) 10.801 1.709 ( 2.640 4.166 6.954) 8.525 2.237 ( -1.119 -4.675 -1.735) 5.110 2.403 ( -3.275 1.545 -1.205) 3.817 2.791 ( 1.715 -1.993 -1.316) 2.940 3.260 ( -5.985 5.090 7.270) 10.704 3.437 ( 4.491 -0.074 -4.339) 6.245 4.683 ( 5.524 -0.944 -2.025) 5.958 5.239 ( 0.619 0.296 -0.437) 0.814 8.822 ( -1.315 2.781 4.503) 5.454 8.921 ( -0.258 6.358 2.864) 6.978 10.346 ( -1.160 -5.325 2.165) 5.865 20.523 ( -3.010 4.123 -4.862) 7.050 21.180 ( -5.405 8.077 11.657) 15.177 22.688 ( 3.509 3.518 0.849) 5.041 ======================= Grid point 38 (27/146) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 14.168 2.397 1.293) 14.427 1.850 ( 4.024 2.360 4.104) 6.214 2.143 ( -2.873 -4.950 -2.230) 6.143 2.324 ( -7.055 0.507 -1.105) 7.158 2.790 ( 3.635 -2.391 -2.104) 4.833 3.250 ( -4.418 1.813 1.995) 5.176 3.478 ( 2.134 1.513 -0.148) 2.621 4.736 ( 6.122 -1.043 -2.693) 6.769 5.246 ( 0.192 -0.497 -0.177) 0.561 8.858 ( -2.936 1.931 3.362) 4.864 8.991 ( -1.130 5.554 2.224) 6.089 10.305 ( -1.824 -3.793 1.003) 4.326 20.461 ( -3.280 3.394 -2.831) 5.504 21.279 ( -7.376 6.939 11.248) 15.135 22.771 ( 3.309 2.160 0.519) 3.985 ======================= Grid point 39 (28/146) ======================= q-point: (-0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 6.945 0.242 -2.488) 7.381 1.953 ( 3.977 -1.091 2.704) 4.931 2.055 ( 0.725 -1.523 -1.408) 2.197 2.194 ( -8.694 0.294 -0.300) 8.704 2.801 ( 1.248 -0.930 -0.671) 1.695 3.228 ( -2.895 0.701 1.358) 3.273 3.513 ( 2.604 0.267 -0.496) 2.664 4.778 ( 5.804 -1.016 -3.121) 6.668 5.215 ( -2.029 -1.777 -1.432) 3.054 8.847 ( -4.441 0.954 1.985) 4.957 9.031 ( -2.067 4.160 1.584) 4.907 10.251 ( -3.013 -2.577 0.086) 3.965 20.426 ( -2.428 2.998 -0.654) 3.913 21.351 ( -6.943 5.370 9.821) 13.172 22.832 ( 2.430 1.316 0.451) 2.800 ======================= Grid point 40 (29/146) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -7.721 -2.439 -2.281) 8.413 1.905 ( -10.188 -1.150 -1.473) 10.358 2.135 ( 4.599 -0.162 1.451) 4.825 2.195 ( 8.993 1.825 0.796) 9.211 2.761 ( -7.658 0.496 0.587) 7.696 3.190 ( -4.313 -0.682 -0.113) 4.368 3.565 ( 6.505 -0.476 -0.797) 6.570 4.822 ( 6.107 -0.701 -2.514) 6.641 5.140 ( -2.942 -1.791 -1.471) 3.746 8.796 ( -5.474 0.225 0.767) 5.532 9.038 ( -2.682 2.208 0.989) 3.612 10.175 ( -4.951 -1.381 -0.495) 5.163 20.417 ( -2.103 2.108 0.503) 3.020 21.387 ( -6.052 2.926 6.067) 9.055 22.875 ( 1.805 0.561 0.377) 1.927 ======================= Grid point 41 (30/146) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -12.017 0.000 0.000) 12.017 1.702 ( -14.780 0.000 0.000) 14.780 2.213 ( 5.373 -0.000 -0.000) 5.373 2.359 ( 10.118 -0.000 -0.000) 10.118 2.577 ( -18.618 0.000 0.000) 18.618 3.098 ( -6.427 0.000 0.000) 6.427 3.678 ( 9.470 -0.000 -0.000) 9.470 4.894 ( 6.704 -0.000 -0.000) 6.704 5.088 ( -1.776 0.000 0.000) 1.776 8.718 ( -5.833 0.000 0.000) 5.833 9.013 ( -2.962 0.000 0.000) 2.962 10.079 ( -6.894 0.000 0.000) 6.894 20.395 ( -3.129 0.000 0.000) 3.129 21.355 ( -5.266 0.000 0.000) 5.266 22.901 ( 1.295 -0.000 -0.000) 1.295 ======================= Grid point 48 (31/146) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -0.000 0.841 0.028) 0.841 1.789 ( 0.000 3.488 4.423) 5.633 2.187 ( -0.000 -4.512 -1.646) 4.803 2.433 ( -0.000 1.540 -0.254) 1.561 2.697 ( -0.000 -4.546 -5.109) 6.839 3.319 ( -0.000 -0.129 -3.571) 3.573 3.477 ( 0.000 4.415 6.595) 7.936 4.638 ( 0.000 0.749 0.147) 0.764 5.240 ( 0.000 0.620 0.765) 0.985 8.904 ( 0.000 2.515 3.780) 4.540 9.006 ( 0.000 5.609 2.579) 6.174 10.330 ( 0.000 -4.384 0.964) 4.489 20.508 ( -0.000 1.966 -4.680) 5.076 21.407 ( 0.000 7.003 9.322) 11.660 22.710 ( 0.000 3.252 1.841) 3.737 ======================= Grid point 49 (32/146) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 11.415 -0.725 -2.244) 11.656 1.866 ( 1.782 2.379 2.335) 3.780 2.120 ( -2.022 -3.704 -1.503) 4.480 2.410 ( -4.650 0.892 0.074) 4.736 2.640 ( 5.188 -3.771 -4.366) 7.759 3.292 ( -0.393 0.535 -1.018) 1.215 3.537 ( -2.126 1.829 2.785) 3.952 4.666 ( 1.882 0.732 0.117) 2.023 5.256 ( -0.724 0.539 1.083) 1.410 8.945 ( -1.995 1.706 2.590) 3.688 9.069 ( -0.601 4.257 1.804) 4.663 10.301 ( -0.691 -3.041 0.332) 3.137 20.467 ( -0.594 1.169 -3.150) 3.412 21.522 ( -3.814 5.172 7.178) 9.634 22.767 ( 1.550 2.219 1.487) 3.088 ======================= Grid point 50 (33/146) ======================= q-point: (-0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 15.955 -0.631 -1.864) 16.076 1.933 ( 2.584 0.841 1.240) 2.987 2.041 ( -2.806 -1.915 -1.165) 3.591 2.319 ( -8.279 0.279 -0.069) 8.284 2.679 ( 8.169 -1.821 -2.048) 8.616 3.283 ( -1.226 0.471 0.221) 1.332 3.535 ( -2.334 0.695 1.198) 2.714 4.697 ( 2.362 0.209 -0.484) 2.420 5.236 ( -3.095 -0.308 -0.062) 3.111 8.935 ( -3.863 0.727 1.210) 4.113 9.098 ( -1.407 2.330 0.898) 2.866 10.268 ( -1.652 -1.547 0.038) 2.263 20.445 ( -0.142 0.839 -1.142) 1.424 21.559 ( -5.180 2.911 4.483) 7.443 22.819 ( 1.842 1.074 0.732) 2.254 ======================= Grid point 51 (34/146) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 3.612 -0.000 -0.000) 3.612 1.969 ( -0.219 0.000 0.000) 0.219 2.033 ( 6.044 -0.000 -0.000) 6.044 2.200 ( -6.790 0.000 0.000) 6.790 2.770 ( 5.365 -0.000 -0.000) 5.365 3.256 ( -3.537 0.000 0.000) 3.537 3.518 ( -0.444 0.000 0.000) 0.444 4.736 ( 3.760 -0.000 -0.000) 3.760 5.177 ( -4.035 0.000 0.000) 4.035 8.879 ( -5.087 0.000 0.000) 5.087 9.088 ( -2.116 0.000 0.000) 2.116 10.227 ( -3.266 0.000 0.000) 3.266 20.442 ( -0.334 0.000 0.000) 0.334 21.520 ( -5.780 0.000 0.000) 5.780 22.854 ( 1.854 -0.000 -0.000) 1.854 ======================= Grid point 60 (35/146) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -0.000 -1.510 -2.825) 3.203 1.889 ( 0.000 1.481 1.017) 1.796 2.099 ( -0.000 -2.091 -0.752) 2.222 2.459 ( 0.000 0.676 0.438) 0.806 2.531 ( -0.000 -2.163 -2.503) 3.308 3.286 ( -0.000 0.336 -0.531) 0.628 3.577 ( 0.000 0.220 0.589) 0.629 4.670 ( 0.000 0.766 0.639) 0.998 5.286 ( 0.000 0.720 1.185) 1.387 8.995 ( 0.000 0.956 1.378) 1.678 9.118 ( 0.000 2.308 0.976) 2.506 10.288 ( 0.000 -1.654 0.051) 1.655 20.444 ( -0.000 0.323 -1.906) 1.933 21.641 ( 0.000 2.626 3.437) 4.325 22.788 ( 0.000 1.302 1.076) 1.689 ======================= Grid point 61 (36/146) ======================= q-point: (-0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 12.988 -0.000 -0.000) 12.988 1.913 ( 1.562 -0.000 -0.000) 1.562 2.067 ( -2.407 0.000 0.000) 2.407 2.422 ( -5.322 0.000 0.000) 5.322 2.553 ( 5.685 -0.000 -0.000) 5.685 3.288 ( 0.309 -0.000 -0.000) 0.309 3.572 ( -1.229 0.000 0.000) 1.229 4.680 ( 0.533 -0.000 -0.000) 0.533 5.279 ( -2.274 0.000 0.000) 2.274 8.991 ( -2.267 0.000 0.000) 2.267 9.128 ( -0.668 0.000 0.000) 0.668 10.277 ( -0.604 0.000 0.000) 0.604 20.437 ( 0.323 -0.000 -0.000) 0.323 21.652 ( -2.734 0.000 0.000) 2.734 22.808 ( 1.043 -0.000 -0.000) 1.043 ======================= Grid point 133 (37/146) ======================= q-point: ( 0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 0.000 -0.000 18.389) 18.389 0.670 ( 0.000 -0.000 18.389) 18.389 1.220 ( 0.000 -0.000 32.331) 32.331 2.581 ( 0.000 -0.000 1.237) 1.237 2.581 ( 0.000 -0.000 1.237) 1.237 2.927 ( -0.000 0.000 -2.884) 2.884 3.895 ( -0.000 0.000 -7.302) 7.302 5.015 ( -0.000 0.000 -3.349) 3.349 5.015 ( -0.000 0.000 -3.349) 3.349 8.485 ( 0.000 -0.000 4.479) 4.479 8.485 ( 0.000 -0.000 4.479) 4.479 10.800 ( -0.000 0.000 -1.324) 1.324 20.219 ( 0.000 -0.000 8.185) 8.185 20.219 ( 0.000 -0.000 8.185) 8.185 22.251 ( 0.000 -0.000 3.028) 3.028 ======================= Grid point 134 (38/146) ======================= q-point: ( 0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 5.370 3.100 15.159) 16.378 1.030 ( 9.184 5.303 15.802) 19.031 1.669 ( 9.151 5.283 25.422) 27.531 2.523 ( -4.034 -2.329 0.501) 4.685 2.599 ( -3.563 -2.057 3.461) 5.376 2.942 ( 4.612 2.663 -1.972) 5.679 3.801 ( 0.548 0.317 -9.210) 9.232 4.996 ( 5.710 3.297 -5.837) 8.806 5.036 ( 3.180 1.836 -3.562) 5.116 8.554 ( 0.791 0.457 5.399) 5.475 8.565 ( 2.214 1.278 4.344) 5.041 10.639 ( -12.494 -7.213 3.759) 14.909 20.240 ( -4.108 -2.372 8.025) 9.322 20.530 ( 12.790 7.385 4.487) 15.435 22.391 ( 10.025 5.788 0.977) 11.617 ======================= Grid point 135 (39/146) ======================= q-point: ( 0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 9.414 5.435 11.470) 15.803 1.373 ( 9.023 5.210 12.914) 16.593 2.086 ( 9.086 5.246 13.217) 16.875 2.440 ( -5.035 -2.907 0.114) 5.815 2.564 ( -5.309 -3.065 6.908) 9.236 3.029 ( 5.261 3.037 -0.538) 6.099 3.711 ( 1.933 1.116 -10.087) 10.331 5.049 ( 2.848 1.644 -4.320) 5.429 5.075 ( 9.055 5.228 -5.554) 11.839 8.633 ( 0.566 0.327 5.493) 5.532 8.658 ( 2.258 1.304 4.052) 4.819 10.479 ( -9.534 -5.504 5.085) 12.126 20.241 ( -5.173 -2.987 7.303) 9.435 20.735 ( 4.119 2.378 3.890) 6.144 22.598 ( 10.344 5.972 -0.817) 11.972 ======================= Grid point 136 (40/146) ======================= q-point: ( 0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 10.402 6.005 8.522) 14.727 1.673 ( 8.079 4.664 10.297) 13.894 2.260 ( 0.712 0.411 -0.134) 0.834 2.331 ( -6.299 -3.636 -0.328) 7.280 2.597 ( -2.068 -1.194 11.107) 11.361 3.118 ( 4.202 2.426 0.004) 4.852 3.648 ( 3.708 2.141 -9.624) 10.534 5.045 ( 2.544 1.469 -5.139) 5.920 5.195 ( 8.892 5.134 -4.485) 11.204 8.697 ( -0.311 -0.180 4.898) 4.912 8.742 ( 1.605 0.927 3.802) 4.230 10.382 ( -6.336 -3.658 3.803) 8.245 20.216 ( -5.859 -3.382 6.957) 9.704 20.816 ( -0.628 -0.363 5.915) 5.959 22.748 ( 6.637 3.832 -1.482) 7.806 ======================= Grid point 137 (41/146) ======================= q-point: ( 0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 9.880 5.704 5.441) 12.640 1.918 ( 6.073 3.506 7.715) 10.426 2.173 ( -6.913 -3.991 -1.950) 8.217 2.186 ( -7.664 -4.425 -1.208) 8.932 2.672 ( -1.714 -0.990 5.426) 5.776 3.190 ( 3.031 1.750 0.306) 3.513 3.636 ( 5.558 3.209 -7.588) 9.938 5.032 ( 2.702 1.560 -5.536) 6.354 5.285 ( 5.876 3.392 -5.333) 8.629 8.730 ( -1.568 -0.905 3.857) 4.261 8.806 ( 0.605 0.349 3.587) 3.654 10.311 ( -4.771 -2.754 1.846) 5.810 20.189 ( -5.401 -3.118 7.536) 9.782 20.877 ( -1.720 -0.993 9.131) 9.345 22.826 ( 3.593 2.074 -1.401) 4.379 ======================= Grid point 138 (42/146) ======================= q-point: (-0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( -3.266 -1.886 -3.536) 5.170 1.938 ( -9.564 -5.522 -2.768) 11.385 2.040 ( 0.670 0.387 4.543) 4.608 2.153 ( 4.073 2.352 5.730) 7.413 2.639 ( -5.396 -3.116 0.566) 6.257 3.231 ( 0.925 0.534 -0.515) 1.186 3.684 ( 6.735 3.888 -4.727) 9.101 5.023 ( 3.138 1.812 -5.473) 6.564 5.287 ( 2.292 1.324 -7.576) 8.025 8.725 ( -2.918 -1.685 2.613) 4.264 8.849 ( -0.453 -0.262 3.685) 3.722 10.230 ( -4.725 -2.728 -0.403) 5.471 20.190 ( -4.307 -2.487 8.514) 9.860 20.968 ( -1.502 -0.867 11.682) 11.810 22.868 ( 2.371 1.369 -0.686) 2.823 ======================= Grid point 139 (43/146) ======================= q-point: (-0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( -12.902 -7.449 -5.315) 15.817 1.680 ( -13.016 -7.515 -2.883) 15.304 2.188 ( 5.428 3.134 3.061) 6.975 2.303 ( 3.918 2.262 5.702) 7.279 2.477 ( -10.483 -6.052 -2.070) 12.281 3.197 ( -2.151 -1.242 -3.509) 4.299 3.773 ( 6.581 3.800 -2.441) 7.982 5.023 ( 3.303 1.907 -5.269) 6.505 5.219 ( 0.981 0.567 -8.288) 8.365 8.681 ( -4.044 -2.335 1.424) 4.882 8.877 ( -1.387 -0.801 4.212) 4.506 10.115 ( -5.519 -3.186 -2.697) 6.920 20.216 ( -3.773 -2.178 8.854) 9.868 21.079 ( -1.544 -0.892 11.740) 11.875 22.905 ( 1.776 1.026 -0.010) 2.051 ======================= Grid point 140 (44/146) ======================= q-point: (-0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -14.842 -8.569 -6.295) 18.257 1.385 ( -15.268 -8.815 -0.730) 17.645 2.118 ( -17.985 -10.384 -3.043) 20.989 2.358 ( 3.635 2.099 1.615) 4.497 2.431 ( 2.735 1.579 5.256) 6.132 3.080 ( -3.056 -1.765 -6.819) 7.678 3.869 ( 5.418 3.128 -1.269) 6.384 5.024 ( 2.932 1.693 -5.137) 6.152 5.160 ( 1.953 1.127 -5.858) 6.277 8.608 ( -4.586 -2.648 0.612) 5.331 8.895 ( -2.027 -1.170 4.567) 5.131 9.958 ( -6.447 -3.722 -4.053) 8.476 20.240 ( -4.306 -2.486 8.192) 9.583 21.168 ( -2.016 -1.164 8.808) 9.111 22.931 ( 0.925 0.534 -0.220) 1.091 ======================= Grid point 141 (45/146) ======================= q-point: (-0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -16.462 -9.504 -5.713) 19.848 1.077 ( -16.970 -9.798 0.375) 19.599 1.653 ( -26.026 -15.026 0.169) 30.052 2.455 ( 2.993 1.728 2.475) 4.251 2.528 ( 1.364 0.787 4.549) 4.814 2.951 ( -0.679 -0.392 -8.001) 8.040 3.944 ( 3.799 2.194 -1.275) 4.569 5.016 ( 2.379 1.373 -4.909) 5.625 5.162 ( 2.740 1.582 -1.795) 3.638 8.528 ( -4.238 -2.447 0.535) 4.923 8.897 ( -2.348 -1.355 1.823) 3.267 9.796 ( -6.618 -3.821 -0.190) 7.644 20.238 ( -5.179 -2.990 7.245) 9.395 21.196 ( -2.361 -1.363 2.668) 3.814 22.928 ( 0.343 0.198 -2.948) 2.974 ======================= Grid point 142 (46/146) ======================= q-point: (-0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -16.397 -9.467 -0.592) 18.943 0.736 ( -18.116 -10.459 1.721) 20.989 1.236 ( -25.573 -14.764 17.055) 34.100 2.509 ( 0.261 0.151 0.698) 0.760 2.587 ( -0.128 -0.074 3.499) 3.503 2.894 ( 3.137 1.811 -4.784) 6.001 3.979 ( 2.048 1.182 -2.560) 3.485 5.004 ( 2.194 1.267 -4.378) 5.058 5.208 ( 1.623 0.937 1.060) 2.153 8.467 ( -2.978 -1.719 1.392) 3.710 8.795 ( -5.714 -3.299 -8.484) 10.747 9.812 ( 1.534 0.886 18.803) 18.887 20.217 ( -5.307 -3.064 6.994) 9.299 21.101 ( -5.200 -3.002 -10.564) 12.151 22.825 ( -3.888 -2.245 -13.580) 14.303 ======================= Grid point 145 (47/146) ======================= q-point: ( 0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 -1.731 15.922) 16.016 1.206 ( 0.000 7.736 14.864) 16.756 1.946 ( 0.000 9.128 18.745) 20.849 2.527 ( 0.000 -5.267 1.604) 5.506 2.693 ( 0.000 3.963 2.565) 4.721 2.902 ( 0.000 -0.476 3.142) 3.178 3.676 ( -0.000 0.083 -11.325) 11.326 4.836 ( -0.000 -4.317 -5.585) 7.059 5.053 ( -0.000 10.720 -5.276) 11.948 8.618 ( 0.000 0.694 6.294) 6.332 8.634 ( 0.000 2.191 5.762) 6.165 10.661 ( 0.000 -10.162 0.623) 10.181 20.423 ( 0.000 2.980 5.315) 6.094 20.573 ( 0.000 7.594 12.658) 14.761 22.395 ( 0.000 6.042 2.857) 6.684 ======================= Grid point 146 (48/146) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 6.737 1.137 12.266) 14.040 1.458 ( 4.842 5.068 12.358) 14.208 2.182 ( 2.153 6.469 6.352) 9.318 2.479 ( -3.304 -4.759 1.333) 5.945 2.724 ( -3.782 2.177 5.987) 7.408 3.005 ( 2.553 1.862 6.771) 7.472 3.554 ( 2.220 0.573 -12.277) 12.489 4.806 ( 8.755 -3.895 -5.515) 11.056 5.081 ( 0.574 10.998 -5.844) 12.468 8.701 ( -0.012 0.622 6.407) 6.437 8.722 ( 0.098 2.405 5.775) 6.257 10.556 ( -4.242 -7.940 1.194) 9.081 20.434 ( -7.118 0.674 6.446) 9.626 20.807 ( 1.480 5.656 10.813) 12.292 22.526 ( 6.374 5.389 1.816) 8.542 ======================= Grid point 147 (49/146) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 9.517 3.453 8.102) 12.966 1.705 ( 7.082 2.577 9.552) 12.167 2.258 ( 0.110 1.726 -1.229) 2.122 2.388 ( -5.607 -4.682 0.914) 7.361 2.769 ( -3.343 1.220 7.041) 7.889 3.116 ( 0.287 2.116 5.354) 5.764 3.477 ( 4.827 2.296 -11.306) 12.506 4.854 ( 9.818 -3.431 -5.857) 11.936 5.127 ( 2.934 9.890 -5.298) 11.597 8.769 ( -1.032 0.106 5.852) 5.943 8.806 ( -0.349 2.414 5.344) 5.875 10.451 ( -4.374 -5.390 1.123) 7.032 20.401 ( -7.748 -1.097 7.060) 10.539 20.952 ( -3.172 3.492 10.899) 11.876 22.674 ( 6.438 3.709 0.334) 7.437 ======================= Grid point 148 (50/146) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 9.367 4.500 4.121) 11.179 1.922 ( 7.550 0.617 7.034) 10.337 2.202 ( -3.821 -2.550 -2.413) 5.189 2.258 ( -8.067 -4.330 0.014) 9.155 2.789 ( -4.448 -0.053 4.789) 6.537 3.180 ( 0.907 1.095 2.433) 2.819 3.472 ( 6.749 4.253 -8.568) 11.706 4.879 ( 7.187 -1.680 -6.801) 10.037 5.187 ( 3.546 6.243 -5.531) 9.063 8.804 ( -2.455 -0.663 4.795) 5.427 8.874 ( -1.100 2.125 4.873) 5.428 10.363 ( -4.096 -3.823 0.379) 5.616 20.368 ( -6.974 -1.968 8.166) 10.918 21.053 ( -4.455 2.810 12.143) 13.236 22.774 ( 4.240 2.196 -0.323) 4.786 ======================= Grid point 149 (51/146) ======================= q-point: (-0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 3.028 0.852 -1.652) 3.553 2.006 ( -6.743 -3.868 -0.850) 7.820 2.102 ( -3.727 -1.472 0.645) 4.059 2.164 ( 3.605 -1.084 5.085) 6.327 2.745 ( -7.682 -1.328 3.310) 8.469 3.215 ( 0.668 -0.084 0.071) 0.677 3.536 ( 8.521 4.526 -5.978) 11.350 4.887 ( 6.185 -0.031 -6.836) 9.219 5.182 ( 1.085 2.839 -7.419) 8.017 8.798 ( -3.887 -1.585 3.536) 5.488 8.924 ( -1.804 1.609 4.619) 5.213 10.270 ( -4.744 -3.226 -0.720) 5.782 20.363 ( -5.637 -2.242 9.476) 11.252 21.157 ( -4.084 2.437 12.209) 13.103 22.836 ( 2.850 1.466 -0.011) 3.205 ======================= Grid point 150 (52/146) ======================= q-point: (-0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( -10.834 -6.702 -3.385) 13.182 1.789 ( -12.832 -3.676 -2.595) 13.599 2.166 ( 5.578 2.487 1.851) 6.381 2.314 ( 6.067 0.345 5.662) 8.306 2.613 ( -13.148 -3.360 2.546) 13.807 3.176 ( -2.945 -1.837 -3.166) 4.698 3.645 ( 9.571 3.826 -4.096) 11.092 4.902 ( 5.726 1.364 -6.259) 8.592 5.114 ( 0.275 1.497 -7.656) 7.805 8.750 ( -5.037 -2.386 2.368) 6.056 8.957 ( -2.280 0.811 4.464) 5.077 10.151 ( -6.229 -3.130 -1.598) 7.153 20.382 ( -4.931 -2.695 9.995) 11.466 21.247 ( -3.720 1.510 9.526) 10.337 22.884 ( 2.087 0.992 0.182) 2.318 ======================= Grid point 151 (53/146) ======================= q-point: (-0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -15.827 -5.284 -3.155) 16.982 1.539 ( -14.636 -4.814 -0.417) 15.413 2.286 ( 4.352 0.880 1.991) 4.866 2.355 ( -18.416 -6.685 2.393) 19.737 2.464 ( 4.368 1.267 4.310) 6.266 3.039 ( -5.271 -2.201 -5.641) 8.028 3.767 ( 8.594 3.307 -2.968) 9.674 4.928 ( 4.379 3.291 -5.216) 7.564 5.068 ( 2.419 1.285 -4.708) 5.447 8.674 ( -5.600 -2.750 1.584) 6.436 8.971 ( -2.724 -0.341 3.369) 4.346 10.009 ( -7.526 -2.885 -0.734) 8.094 20.396 ( -5.244 -3.928 9.355) 11.421 21.282 ( -3.698 -0.036 4.064) 5.495 22.909 ( 1.000 0.530 -1.045) 1.540 ======================= Grid point 152 (54/146) ======================= q-point: (-0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -18.674 -1.989 -1.454) 18.836 1.270 ( -17.532 -4.778 0.565) 18.181 1.995 ( -25.746 -8.843 8.587) 28.544 2.400 ( 6.286 -1.135 1.352) 6.529 2.567 ( 2.757 0.089 1.857) 3.325 2.904 ( -4.036 1.860 -3.649) 5.750 3.867 ( 6.137 2.758 -2.961) 7.351 4.952 ( 1.798 5.333 -4.677) 7.318 5.105 ( 4.916 1.095 0.132) 5.039 8.589 ( -5.240 -2.450 1.521) 5.981 8.934 ( -4.216 -1.824 -0.742) 4.653 9.903 ( -6.071 -1.707 4.959) 8.022 20.379 ( -5.651 -6.106 8.220) 11.696 21.223 ( -4.084 -2.001 -3.689) 5.856 22.888 ( -1.010 0.889 -4.246) 4.454 ======================= Grid point 153 (55/146) ======================= q-point: (-0.09 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -18.792 3.535 3.764) 19.488 1.005 ( -17.939 -1.532 6.351) 19.091 1.727 ( -23.896 -6.423 18.234) 30.737 2.473 ( 3.561 -2.396 0.458) 4.316 2.567 ( 1.735 -5.663 -1.210) 6.045 2.904 ( -1.061 9.008 0.782) 9.104 3.913 ( 3.200 1.939 -4.278) 5.683 4.966 ( 0.597 6.794 -4.285) 8.054 5.202 ( 3.329 0.778 2.689) 4.350 8.528 ( -3.890 -1.449 2.383) 4.787 8.790 ( -7.627 -2.814 -5.098) 9.596 9.979 ( 2.953 0.672 14.502) 14.815 20.327 ( -4.868 -9.571 7.224) 12.942 21.031 ( -7.210 -3.137 -12.223) 14.534 22.778 ( -6.568 2.445 -8.298) 10.862 ======================= Grid point 157 (56/146) ======================= q-point: ( 0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.000 -0.602 10.374) 10.392 1.596 ( 0.000 3.908 10.183) 10.907 2.248 ( -0.000 3.903 -0.044) 3.903 2.479 ( 0.000 -5.321 1.779) 5.611 2.788 ( -0.000 1.671 0.160) 1.679 3.167 ( 0.000 3.953 14.378) 14.911 3.392 ( -0.000 0.960 -12.659) 12.695 4.662 ( -0.000 -1.652 -4.047) 4.372 5.094 ( -0.000 10.324 -6.196) 12.040 8.785 ( 0.000 0.907 6.511) 6.574 8.813 ( 0.000 2.517 6.050) 6.553 10.522 ( 0.000 -7.300 -0.202) 7.303 20.531 ( 0.000 -2.646 4.081) 4.864 21.014 ( 0.000 8.164 13.075) 15.414 22.551 ( 0.000 4.659 2.833) 5.453 ======================= Grid point 158 (57/146) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 7.429 -0.609 6.291) 9.754 1.748 ( 3.221 1.865 7.537) 8.406 2.249 ( -0.378 0.332 -2.249) 2.305 2.435 ( -3.697 -4.225 2.008) 5.962 2.794 ( 2.470 -0.931 -2.287) 3.493 3.255 ( -2.953 2.066 -1.676) 3.975 3.353 ( 0.713 4.913 2.169) 5.417 4.663 ( 5.667 -0.480 -3.227) 6.539 5.117 ( 1.215 9.562 -5.328) 11.013 8.857 ( -1.055 0.490 5.895) 6.008 8.899 ( -0.498 2.566 5.704) 6.275 10.449 ( -1.656 -5.532 -0.653) 5.811 20.524 ( -3.030 -4.422 4.657) 7.101 21.195 ( -3.963 6.833 12.081) 14.434 22.647 ( 3.432 3.629 2.225) 5.468 ======================= Grid point 159 (58/146) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 11.198 0.574 2.504) 11.489 1.893 ( 5.696 -0.372 5.311) 7.797 2.188 ( -2.360 -3.378 -2.530) 4.835 2.346 ( -7.214 -2.832 1.259) 7.852 2.798 ( 4.298 -2.103 -2.901) 5.595 3.223 ( -0.395 2.340 -2.111) 3.176 3.411 ( -1.684 5.483 1.568) 5.946 4.704 ( 5.658 0.048 -4.201) 7.047 5.152 ( 1.111 7.474 -4.897) 9.004 8.894 ( -2.620 -0.387 4.776) 5.461 8.971 ( -1.266 2.309 5.179) 5.810 10.372 ( -2.290 -3.968 -0.979) 4.684 20.498 ( -3.319 -5.173 6.212) 8.739 21.309 ( -5.749 5.420 11.295) 13.784 22.743 ( 3.334 2.453 1.373) 4.361 ======================= Grid point 160 (59/146) ======================= q-point: (-0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 7.281 0.814 -0.830) 7.374 2.017 ( 3.291 -2.653 2.492) 4.907 2.088 ( -0.731 -3.794 -1.158) 4.034 2.224 ( -7.453 -2.075 1.828) 7.949 2.811 ( 2.067 -1.515 -0.969) 2.739 3.223 ( -0.523 0.972 0.095) 1.107 3.447 ( 0.990 5.321 -1.725) 5.680 4.732 ( 5.149 0.995 -4.611) 6.983 5.138 ( -1.279 4.858 -6.235) 8.007 8.886 ( -4.160 -1.470 3.489) 5.625 9.021 ( -1.983 1.594 4.701) 5.345 10.291 ( -3.310 -2.924 -1.337) 4.615 20.494 ( -2.609 -5.436 7.947) 9.976 21.386 ( -5.656 3.876 9.181) 11.459 22.816 ( 2.537 1.572 1.153) 3.199 ======================= Grid point 161 (60/146) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -5.938 -3.675 -1.639) 7.173 1.916 ( -9.997 -1.956 -1.181) 10.255 2.116 ( 3.861 0.913 -0.419) 3.990 2.261 ( 7.466 -2.695 5.093) 9.431 2.782 ( -5.902 -1.408 1.578) 6.269 3.196 ( -4.271 -0.898 -0.457) 4.388 3.505 ( 6.557 4.449 -3.653) 8.725 4.770 ( 5.402 2.263 -3.743) 6.951 5.069 ( -2.105 4.006 -6.407) 7.843 8.834 ( -5.321 -2.421 2.362) 6.305 9.048 ( -2.524 0.301 4.071) 4.800 10.194 ( -4.951 -2.139 -1.304) 5.548 20.511 ( -2.431 -6.017 8.778) 10.917 21.413 ( -5.366 1.616 4.701) 7.315 22.869 ( 1.785 0.801 0.732) 2.089 ======================= Grid point 162 (61/146) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -12.642 -2.537 -0.510) 12.904 1.721 ( -13.954 -1.563 0.807) 14.064 2.198 ( 6.662 1.013 -1.118) 6.831 2.405 ( 7.886 -2.955 3.158) 8.994 2.634 ( -15.779 -3.927 3.588) 16.652 3.084 ( -7.333 0.167 -1.422) 7.471 3.625 ( 9.805 4.166 -3.181) 11.118 4.848 ( 5.669 4.587 -1.317) 7.410 5.019 ( -0.251 4.058 -4.451) 6.029 8.753 ( -5.851 -2.878 1.638) 6.724 9.042 ( -3.310 -1.518 2.487) 4.410 10.091 ( -6.099 -1.195 0.270) 6.220 20.515 ( -3.357 -7.633 8.287) 11.756 21.357 ( -5.343 -1.333 -1.755) 5.779 22.893 ( 0.607 0.431 -0.683) 1.010 ======================= Grid point 163 (62/146) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -16.093 1.417 1.584) 16.232 1.511 ( -16.312 -0.766 2.461) 16.514 2.268 ( 1.792 -0.650 -1.391) 2.360 2.398 ( -12.723 -5.976 7.166) 15.778 2.495 ( 3.201 -3.803 0.365) 4.984 3.006 ( -5.712 4.763 1.658) 7.620 3.755 ( 7.924 3.988 -3.156) 9.415 4.955 ( 1.070 9.304 -1.630) 9.506 5.047 ( 5.513 1.682 0.844) 5.826 8.665 ( -5.433 -2.585 1.611) 6.229 8.974 ( -5.224 -3.154 -0.604) 6.133 10.030 ( -4.466 -0.109 4.473) 6.322 20.471 ( -4.617 -10.614 6.936) 13.493 21.195 ( -5.441 -3.913 -8.490) 10.816 22.877 ( -1.241 1.506 -2.526) 3.192 ======================= Grid point 164 (63/146) ======================= q-point: (-0.09 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -16.208 5.466 5.883) 18.088 1.331 ( -15.239 2.678 6.794) 16.898 2.165 ( -14.988 -1.741 10.177) 18.200 2.397 ( 3.729 -3.713 2.128) 5.676 2.469 ( 1.392 -5.927 -1.838) 6.360 3.029 ( -2.835 7.469 2.505) 8.372 3.828 ( 4.027 3.223 -4.607) 6.916 4.995 ( -0.877 9.487 -3.167) 10.040 5.190 ( 4.969 2.260 3.859) 6.685 8.602 ( -3.941 -1.515 2.492) 4.903 8.832 ( -7.376 -3.176 -2.480) 8.405 10.087 ( 1.519 0.264 9.226) 9.354 20.365 ( -4.951 -14.368 4.709) 15.910 20.965 ( -5.479 -3.141 -10.559) 12.303 22.822 ( -4.521 3.827 -3.890) 7.087 ======================= Grid point 169 (64/146) ======================= q-point: ( 0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 0.000 -3.645 2.535) 4.440 1.814 ( 0.000 0.915 5.516) 5.591 2.222 ( -0.000 -1.930 -1.865) 2.684 2.465 ( 0.000 -2.875 3.039) 4.184 2.695 ( -0.000 -3.150 -6.220) 6.972 3.208 ( -0.000 5.791 -7.333) 9.344 3.488 ( 0.000 2.412 6.455) 6.890 4.612 ( -0.000 1.744 -0.670) 1.868 5.131 ( -0.000 9.414 -4.214) 10.314 8.935 ( 0.000 0.269 5.200) 5.207 8.989 ( 0.000 2.329 5.434) 5.912 10.404 ( -0.000 -4.570 -1.472) 4.801 20.546 ( 0.000 -6.627 4.338) 7.920 21.410 ( 0.000 6.183 9.888) 11.662 22.684 ( 0.000 3.292 2.826) 4.339 ======================= Grid point 170 (65/146) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 10.188 -3.883 -0.080) 10.903 1.888 ( 2.239 -0.247 4.023) 4.610 2.167 ( -1.900 -3.744 -1.395) 4.424 2.440 ( -5.216 -1.979 2.389) 6.068 2.641 ( 5.470 -2.912 -4.939) 7.924 3.198 ( 1.334 6.511 -5.180) 8.427 3.527 ( -2.879 1.756 2.227) 4.041 4.637 ( 1.409 2.106 -0.670) 2.621 5.162 ( -0.348 8.237 -3.743) 9.054 8.976 ( -1.804 -0.526 4.040) 4.456 9.061 ( -0.707 1.669 4.874) 5.200 10.346 ( -0.784 -3.251 -1.757) 3.778 20.537 ( -0.577 -7.459 5.545) 9.312 21.530 ( -3.280 4.382 7.603) 9.368 22.751 ( 1.545 2.387 2.196) 3.593 ======================= Grid point 171 (66/146) ======================= q-point: (-0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 14.114 -1.748 -0.249) 14.224 1.967 ( 3.881 -1.702 2.974) 5.177 2.079 ( -3.309 -3.869 -0.838) 5.159 2.347 ( -8.341 -1.667 1.739) 8.682 2.680 ( 8.099 -1.604 -2.479) 8.620 3.221 ( 1.425 5.142 -3.276) 6.261 3.511 ( -3.224 2.095 0.119) 3.847 4.665 ( 1.706 2.231 -1.236) 3.069 5.151 ( -2.809 6.390 -4.951) 8.558 8.967 ( -3.625 -1.615 2.729) 4.816 9.108 ( -1.462 0.423 4.226) 4.491 10.287 ( -1.644 -1.945 -1.790) 3.113 20.542 ( -0.157 -7.701 7.226) 10.561 21.570 ( -4.832 2.193 4.480) 6.944 22.813 ( 1.907 1.227 1.432) 2.682 ======================= Grid point 172 (67/146) ======================= q-point: (-0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 4.461 -0.220 0.919) 4.560 1.971 ( -1.883 -1.653 -1.114) 2.742 2.070 ( 3.299 -2.200 1.952) 4.419 2.247 ( -4.307 -2.837 2.963) 5.948 2.767 ( 5.931 -0.070 -0.438) 5.948 3.232 ( -0.883 1.965 -1.588) 2.676 3.475 ( -1.830 2.804 -2.363) 4.098 4.706 ( 3.280 2.736 -0.720) 4.332 5.090 ( -3.881 6.183 -5.052) 8.878 8.912 ( -4.922 -2.614 1.617) 5.803 9.122 ( -2.195 -1.434 3.355) 4.258 10.224 ( -2.962 -0.689 -1.431) 3.361 20.565 ( -0.366 -8.301 8.124) 11.620 21.525 ( -5.924 -0.708 -0.396) 5.979 22.857 ( 1.741 0.118 0.548) 1.829 ======================= Grid point 173 (68/146) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -8.553 0.430 1.976) 8.789 1.910 ( -8.828 0.554 1.546) 8.980 2.102 ( 4.337 0.203 -1.355) 4.548 2.285 ( 7.108 -5.953 2.581) 9.624 2.782 ( -4.890 -1.604 0.700) 5.194 3.175 ( -4.969 0.307 -0.604) 5.015 3.507 ( 6.465 5.114 -2.622) 8.650 4.805 ( 6.107 4.038 1.765) 7.531 5.045 ( -2.965 7.345 -3.588) 8.695 8.826 ( -5.456 -3.144 0.930) 6.365 9.094 ( -3.213 -3.536 1.883) 5.135 10.162 ( -3.929 0.438 -0.113) 3.955 20.568 ( -1.944 -10.069 7.730) 12.842 21.372 ( -6.830 -4.092 -6.592) 10.337 22.877 ( 1.056 -0.184 -0.450) 1.162 ======================= Grid point 174 (69/146) ======================= q-point: (-0.18 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -12.222 3.632 3.571) 13.241 1.770 ( -14.304 1.332 3.108) 14.698 2.166 ( 6.329 -0.327 -2.026) 6.653 2.337 ( 5.741 -7.096 -1.300) 9.219 2.649 ( -10.633 -3.834 3.839) 11.938 3.133 ( -3.573 3.500 1.231) 5.151 3.644 ( 8.294 5.465 -1.971) 10.126 4.983 ( 7.987 4.044 3.581) 9.642 5.043 ( -2.104 9.551 -1.490) 9.893 8.734 ( -4.974 -2.922 0.927) 5.843 9.011 ( -4.905 -4.858 -0.115) 6.905 10.128 ( -3.001 0.955 2.428) 3.977 20.508 ( -4.444 -13.460 6.053) 15.413 21.124 ( -6.347 -5.744 -11.051) 13.978 22.877 ( -0.031 0.916 -1.168) 1.484 ======================= Grid point 175 (70/146) ======================= q-point: (-0.09 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -13.642 5.755 6.412) 16.135 1.633 ( -12.757 3.999 5.552) 14.476 2.220 ( 5.224 -1.179 -1.904) 5.683 2.322 ( 4.143 -6.385 -2.349) 7.966 2.546 ( -8.970 -3.724 7.573) 12.316 3.143 ( -2.388 4.662 1.247) 5.384 3.751 ( 4.396 4.452 -3.512) 7.174 5.048 ( -0.456 6.869 -2.540) 7.338 5.203 ( 4.719 6.616 4.604) 9.340 8.667 ( -3.348 -1.901 1.842) 4.268 8.881 ( -6.234 -4.317 -1.014) 7.650 10.158 ( 0.508 0.378 5.055) 5.094 20.353 ( -5.838 -16.259 2.372) 17.438 20.892 ( -3.513 -3.658 -7.729) 9.245 22.862 ( -1.799 2.583 -1.801) 3.626 ======================= Grid point 181 (71/146) ======================= q-point: ( 0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 -4.692 -0.316) 4.703 1.912 ( 0.000 -0.842 3.353) 3.457 2.140 ( 0.000 -3.691 -0.641) 3.746 2.503 ( 0.000 -2.583 3.415) 4.282 2.525 ( -0.000 -1.234 -3.485) 3.697 3.186 ( -0.000 7.638 -5.145) 9.210 3.558 ( -0.000 0.941 -0.984) 1.361 4.649 ( -0.000 2.084 0.110) 2.087 5.196 ( -0.000 7.813 -3.506) 8.563 9.023 ( 0.000 -1.187 2.868) 3.104 9.128 ( 0.000 0.401 4.202) 4.221 10.307 ( -0.000 -1.997 -2.001) 2.827 20.541 ( 0.000 -8.253 6.497) 10.504 21.648 ( 0.000 2.050 4.093) 4.578 22.780 ( 0.000 1.564 1.622) 2.253 ======================= Grid point 182 (72/146) ======================= q-point: (-0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 12.147 -2.278 2.336) 12.577 1.948 ( 1.598 -2.038 2.644) 3.701 2.089 ( -2.423 -2.701 -0.247) 3.637 2.457 ( -5.337 -1.753 1.662) 5.859 2.554 ( 5.246 -0.707 0.134) 5.295 3.205 ( 1.416 7.029 -4.206) 8.313 3.544 ( -1.171 1.489 -1.678) 2.530 4.663 ( 0.286 1.547 -0.556) 1.668 5.191 ( -2.294 6.531 -4.741) 8.390 9.019 ( -2.176 -2.191 1.534) 3.448 9.164 ( -0.668 -1.456 3.356) 3.719 10.269 ( -0.544 -0.519 -1.923) 2.065 20.559 ( 0.332 -8.382 8.078) 11.646 21.661 ( -2.840 -0.520 0.541) 2.937 22.810 ( 1.114 0.254 0.636) 1.308 ======================= Grid point 183 (73/146) ======================= q-point: (-0.36 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 14.630 -0.255 3.375) 15.016 1.966 ( 0.073 -3.241 0.539) 3.286 2.047 ( -0.494 -1.008 1.392) 1.788 2.361 ( -8.205 -2.428 2.301) 8.861 2.668 ( 8.045 1.742 1.412) 8.351 3.232 ( 0.638 4.714 -2.742) 5.491 3.499 ( -2.989 1.380 -3.138) 4.548 4.684 ( 2.212 1.767 -0.292) 2.846 5.144 ( -3.235 6.612 -4.787) 8.781 8.964 ( -3.807 -3.159 0.397) 4.962 9.161 ( -1.420 -3.689 2.360) 4.603 10.237 ( -1.347 0.880 -1.619) 2.283 20.592 ( -0.075 -8.885 8.975) 12.630 21.564 ( -5.725 -3.581 -4.119) 7.910 22.831 ( 1.774 -0.883 -0.071) 1.983 ======================= Grid point 184 (74/146) ======================= q-point: (-0.27 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 5.545 1.284 2.583) 6.251 1.928 ( -0.040 -0.831 -1.081) 1.364 2.078 ( 2.404 -1.979 1.543) 3.475 2.248 ( -7.067 -4.055 2.389) 8.491 2.794 ( 2.923 1.007 0.998) 3.249 3.213 ( -2.684 0.390 -1.623) 3.160 3.460 ( 2.063 4.798 -2.796) 5.924 4.771 ( 5.991 3.205 2.090) 7.109 5.115 ( -2.364 7.917 -3.376) 8.926 8.874 ( -4.487 -3.709 -0.296) 5.829 9.115 ( -2.406 -5.698 1.192) 6.299 10.208 ( -2.091 1.766 -0.959) 2.901 20.602 ( -2.095 -10.666 8.670) 13.904 21.339 ( -8.120 -6.717 -9.490) 14.181 22.847 ( 1.854 -0.942 -0.211) 2.091 ======================= Grid point 185 (75/146) ======================= q-point: (-0.18 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -6.719 3.602 3.167) 8.255 1.962 ( -0.407 1.458 -0.610) 1.632 2.079 ( -2.209 -0.737 0.897) 2.496 2.173 ( 3.676 -8.281 -1.509) 9.185 2.757 ( -5.313 -3.037 0.468) 6.137 3.184 ( -0.360 1.630 -0.434) 1.725 3.573 ( 6.793 6.663 -0.081) 9.516 4.942 ( 7.533 3.818 3.419) 9.111 5.135 ( -0.468 9.607 -1.408) 9.721 8.776 ( -4.015 -3.537 -0.291) 5.359 9.026 ( -3.708 -6.578 0.048) 7.551 10.188 ( -1.779 1.651 0.199) 2.435 20.534 ( -5.931 -14.551 6.292) 16.926 21.037 ( -7.003 -6.701 -11.050) 14.698 22.865 ( 1.260 0.113 -0.145) 1.273 ======================= Grid point 186 (76/146) ======================= q-point: (-0.09 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( -8.444 4.872 5.031) 10.971 1.891 ( -10.696 3.912 3.411) 11.888 2.089 ( 5.906 -3.195 -2.118) 7.041 2.153 ( 6.069 -7.257 -3.413) 10.057 2.676 ( -4.323 -3.172 2.567) 5.945 3.199 ( -0.255 2.480 0.091) 2.495 3.702 ( 3.949 5.471 -1.319) 6.875 5.060 ( 1.750 4.192 -0.884) 4.628 5.253 ( 4.031 8.728 2.003) 9.820 8.705 ( -2.303 -2.549 0.680) 3.502 8.911 ( -4.559 -5.640 -0.260) 7.257 10.195 ( 0.257 0.491 1.604) 1.697 20.332 ( -7.823 -16.181 0.711) 17.987 20.839 ( -2.544 -3.953 -2.952) 5.551 22.877 ( -0.057 1.299 -0.563) 1.416 ======================= Grid point 193 (77/146) ======================= q-point: (-0.45 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 0.000 -1.248 5.653) 5.789 1.939 ( 0.000 -3.771 1.578) 4.088 2.092 ( 0.000 -0.665 0.132) 0.677 2.512 ( 0.000 2.762 1.383) 3.089 2.517 ( 0.000 -4.195 2.709) 4.993 3.208 ( -0.000 7.492 -3.680) 8.347 3.546 ( -0.000 1.783 -1.786) 2.523 4.658 ( -0.000 0.626 -1.293) 1.436 5.196 ( -0.000 5.623 -6.036) 8.249 9.023 ( 0.000 -3.102 0.164) 3.106 9.180 ( 0.000 -3.718 2.276) 4.359 10.253 ( -0.000 1.028 -1.847) 2.114 20.590 ( 0.000 -8.332 9.599) 12.711 21.655 ( -0.000 -3.139 -2.753) 4.175 22.800 ( -0.000 -1.048 -0.257) 1.079 ======================= Grid point 194 (78/146) ======================= q-point: (-0.36 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 10.596 -1.886 4.857) 11.808 1.918 ( 1.372 -5.451 -0.288) 5.628 2.087 ( -1.703 1.695 0.750) 2.517 2.467 ( -5.312 -3.209 2.784) 6.802 2.620 ( 5.416 3.733 3.454) 7.430 3.240 ( 0.538 6.307 -1.960) 6.627 3.510 ( -2.614 0.233 -3.566) 4.427 4.658 ( 1.880 0.803 -0.977) 2.266 5.162 ( -0.779 5.930 -6.098) 8.541 8.973 ( -2.022 -4.002 -1.014) 4.597 9.156 ( -0.549 -5.945 1.206) 6.091 10.243 ( -0.478 2.269 -1.824) 2.950 20.637 ( -0.485 -8.629 10.502) 13.601 21.535 ( -4.281 -5.866 -6.527) 9.764 22.791 ( 1.447 -2.054 -0.481) 2.558 ======================= Grid point 195 (79/146) ======================= q-point: (-0.27 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 12.917 -3.682 0.157) 13.432 1.887 ( 2.945 -5.989 -1.811) 6.916 2.094 ( -1.938 3.159 1.419) 3.968 2.381 ( -8.056 -2.742 3.200) 9.092 2.769 ( 4.502 2.761 1.945) 5.628 3.241 ( -3.701 0.368 -1.821) 4.141 3.444 ( 1.294 3.699 -2.600) 4.703 4.731 ( 6.218 2.535 1.716) 6.930 5.146 ( -0.011 7.200 -4.812) 8.660 8.883 ( -3.062 -4.515 -1.728) 5.723 9.095 ( -1.222 -7.571 0.378) 7.678 10.231 ( -1.022 2.743 -1.964) 3.525 20.661 ( -2.775 -10.241 10.338) 14.814 21.280 ( -8.584 -8.346 -10.581) 15.979 22.803 ( 2.705 -1.857 0.170) 3.286 ======================= Grid point 196 (80/146) ======================= q-point: (-0.18 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 10.806 -4.060 -4.298) 12.317 1.870 ( 5.729 -6.689 -2.225) 9.084 2.106 ( -3.010 3.434 1.428) 4.785 2.264 ( -10.452 -1.180 2.801) 10.885 2.774 ( -2.422 -3.296 -2.302) 4.693 3.175 ( 0.627 -0.367 -1.530) 1.694 3.558 ( 5.177 7.237 2.355) 9.205 4.905 ( 8.390 3.865 3.910) 10.031 5.169 ( 1.445 8.233 -3.813) 9.187 8.781 ( -2.764 -4.315 -1.715) 5.404 9.007 ( -2.068 -7.997 -0.038) 8.260 10.213 ( -1.038 2.108 -2.019) 3.098 20.590 ( -8.449 -14.792 6.393) 18.195 20.966 ( -6.803 -6.528 -8.532) 12.716 22.839 ( 2.667 -0.630 0.801) 2.855 ======================= Grid point 205 (81/146) ======================= q-point: (-0.36 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.000 -4.630 3.238) 5.650 1.836 ( -0.000 -7.171 -2.707) 7.665 2.130 ( 0.000 3.619 0.784) 3.702 2.512 ( 0.000 -4.680 3.642) 5.930 2.663 ( 0.000 5.697 3.788) 6.841 3.284 ( -0.000 7.139 0.822) 7.186 3.466 ( -0.000 -3.358 -6.308) 7.146 4.631 ( -0.000 0.617 -1.101) 1.262 5.143 ( -0.000 6.544 -5.864) 8.787 8.931 ( -0.000 -4.823 -2.229) 5.314 9.109 ( 0.000 -7.805 0.213) 7.808 10.245 ( -0.000 3.205 -2.327) 3.961 20.700 ( 0.000 -8.577 11.473) 14.324 21.426 ( -0.000 -7.697 -8.699) 11.615 22.751 ( 0.000 -3.202 -0.327) 3.219 ======================= Grid point 206 (82/146) ======================= q-point: (-0.27 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 8.364 -7.500 -1.015) 11.280 1.743 ( 2.473 -8.442 -4.915) 10.077 2.169 ( -1.127 4.969 1.354) 5.272 2.484 ( -4.419 -4.024 3.643) 6.999 2.759 ( 2.438 3.032 0.632) 3.942 3.261 ( -5.619 -4.829 -6.880) 10.110 3.425 ( 4.200 5.745 2.051) 7.406 4.676 ( 5.541 2.016 1.079) 5.994 5.145 ( 0.367 7.591 -4.431) 8.797 8.847 ( -1.443 -5.264 -2.937) 6.198 9.036 ( -0.243 -8.928 -0.255) 8.935 10.238 ( -0.512 3.440 -3.320) 4.808 20.745 ( -2.405 -9.697 11.527) 15.254 21.193 ( -6.288 -9.231 -11.046) 15.709 22.744 ( 2.811 -3.303 0.689) 4.392 ======================= Grid point 207 (83/146) ======================= q-point: (-0.18 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 12.013 -8.435 -4.820) 15.450 1.663 ( 5.910 -9.466 -5.896) 12.621 2.207 ( -2.263 5.003 1.693) 5.746 2.409 ( -7.029 -2.342 2.639) 7.864 2.722 ( -2.581 -5.233 -6.385) 8.649 3.112 ( 2.428 -2.877 -4.204) 5.643 3.597 ( 4.030 7.366 5.325) 9.942 4.845 ( 10.023 3.609 3.488) 11.209 5.169 ( 0.633 7.710 -4.034) 8.725 8.745 ( -1.527 -4.992 -2.894) 5.969 8.954 ( -0.479 -8.973 -0.006) 8.986 10.208 ( -0.822 2.642 -4.497) 5.280 20.669 ( -10.986 -14.789 3.484) 18.750 20.924 ( -3.931 -5.956 -3.303) 7.864 22.792 ( 4.452 -1.995 1.752) 5.183 ======================= Grid point 217 (84/146) ======================= q-point: (-0.27 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -0.000 -11.109 -3.375) 11.611 1.574 ( -0.000 -10.210 -7.272) 12.536 2.236 ( 0.000 4.784 1.525) 5.021 2.516 ( 0.000 -5.637 2.817) 6.302 2.760 ( -0.000 2.144 -1.918) 2.877 3.099 ( -0.000 -10.143 -13.721) 17.063 3.519 ( 0.000 7.851 7.567) 10.904 4.668 ( 0.000 2.820 2.327) 3.656 5.164 ( -0.000 7.690 -3.158) 8.313 8.772 ( -0.000 -5.623 -3.596) 6.675 8.956 ( 0.000 -9.636 -0.273) 9.640 10.223 ( -0.000 3.873 -5.255) 6.528 20.824 ( 0.000 -9.591 12.123) 15.458 21.027 ( -0.000 -10.111 -12.030) 15.715 22.700 ( 0.000 -4.601 1.798) 4.939 ======================= Grid point 218 (85/146) ======================= q-point: (-0.18 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 8.878 -12.427 -5.461) 16.220 1.418 ( 4.138 -11.781 -8.122) 14.896 2.264 ( -0.132 -0.903 -1.045) 1.387 2.465 ( -1.925 -4.972 -0.041) 5.331 2.654 ( -7.817 -3.772 -7.604) 11.539 2.953 ( 7.429 -2.862 -5.812) 9.857 3.687 ( 1.924 6.780 7.159) 10.046 4.788 ( 7.141 4.028 4.106) 9.169 5.188 ( -0.332 6.646 -3.018) 7.307 8.679 ( -0.519 -5.317 -3.499) 6.386 8.879 ( 0.387 -9.471 0.630) 9.500 10.175 ( -0.703 3.563 -7.570) 8.396 20.705 ( -10.612 -12.653 -6.911) 17.902 20.907 ( 1.138 -7.776 7.741) 11.031 22.726 ( 4.573 -4.233 3.292) 7.048 ======================= Grid point 229 (86/146) ======================= q-point: (-0.18 -0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -0.000 -15.950 -5.696) 16.937 1.174 ( -0.000 -14.598 -8.754) 17.022 2.075 ( -0.000 -18.994 -14.616) 23.966 2.468 ( 0.000 1.506 1.478) 2.110 2.689 ( -0.000 -0.320 -4.338) 4.350 2.789 ( -0.000 0.347 -1.344) 1.388 3.808 ( 0.000 5.358 6.563) 8.472 4.825 ( 0.000 4.137 5.347) 6.761 5.207 ( -0.000 4.878 -2.734) 5.592 8.597 ( -0.000 -5.076 -3.352) 6.083 8.812 ( 0.000 -9.384 2.307) 9.663 10.106 ( -0.000 4.473 -11.304) 12.157 20.576 ( -0.000 -9.586 -11.602) 15.050 20.950 ( 0.000 -10.253 13.149) 16.674 22.696 ( 0.000 -6.061 5.969) 8.507 ======================= Grid point 266 (87/146) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 0.000 -0.000 14.529) 14.529 1.252 ( 0.000 -0.000 14.529) 14.529 2.064 ( 0.000 -0.000 11.763) 11.763 2.643 ( 0.000 -0.000 2.042) 2.042 2.643 ( -0.000 -0.000 2.042) 2.042 2.979 ( 0.000 -0.000 10.480) 10.480 3.527 ( -0.000 0.000 -13.544) 13.544 4.841 ( -0.000 0.000 -6.377) 6.377 4.841 ( -0.000 0.000 -6.377) 6.377 8.694 ( 0.000 -0.000 7.081) 7.081 8.694 ( 0.000 -0.000 7.081) 7.081 10.720 ( -0.000 0.000 -3.393) 3.393 20.594 ( 0.000 -0.000 12.482) 12.482 20.594 ( 0.000 -0.000 12.482) 12.482 22.390 ( 0.000 -0.000 4.611) 4.611 ======================= Grid point 267 (88/146) ======================= q-point: ( 0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 0.191 0.110 12.143) 12.145 1.518 ( 6.260 3.614 11.794) 13.833 2.174 ( 2.314 1.336 2.677) 3.782 2.571 ( -5.305 -3.063 1.795) 6.384 2.740 ( 3.056 1.764 2.426) 4.282 3.122 ( -1.891 -1.092 14.880) 15.039 3.377 ( 2.009 1.160 -14.767) 14.948 4.785 ( 5.522 3.188 -5.842) 8.648 4.837 ( 3.848 2.222 -7.515) 8.731 8.779 ( -0.110 -0.063 7.085) 7.086 8.779 ( 0.159 0.092 7.160) 7.162 10.632 ( -4.276 -2.469 -2.825) 5.688 20.598 ( -7.641 -4.411 11.832) 14.759 20.864 ( 4.819 2.782 12.233) 13.439 22.489 ( 4.684 2.704 3.762) 6.588 ======================= Grid point 268 (89/146) ======================= q-point: ( 0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 4.389 2.534 8.237) 9.671 1.761 ( 6.449 3.724 9.095) 11.755 2.218 ( 1.546 0.893 -1.366) 2.248 2.477 ( -6.526 -3.768 1.307) 7.648 2.813 ( 1.764 1.018 1.858) 2.757 3.217 ( -4.680 -2.702 12.209) 13.352 3.276 ( 5.358 3.093 -14.245) 15.530 4.815 ( 3.738 2.158 -8.480) 9.515 4.888 ( 10.107 5.835 -4.499) 12.507 8.848 ( -1.090 -0.629 6.474) 6.595 8.861 ( -0.156 -0.090 6.786) 6.788 10.515 ( -4.708 -2.718 -1.898) 5.758 20.580 ( -8.290 -4.786 11.590) 15.031 21.050 ( 0.380 0.219 11.827) 11.836 22.628 ( 5.603 3.235 1.970) 6.763 ======================= Grid point 269 (90/146) ======================= q-point: ( 0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 6.191 3.574 4.180) 8.281 1.974 ( 5.869 3.388 6.834) 9.624 2.199 ( -1.460 -0.843 -2.079) 2.677 2.341 ( -8.427 -4.865 -0.138) 9.732 2.846 ( -0.484 -0.280 1.549) 1.647 3.244 ( -4.187 -2.417 7.914) 9.274 3.263 ( 9.085 5.245 -11.492) 15.560 4.789 ( 4.140 2.390 -8.681) 9.910 5.012 ( 7.706 4.449 -5.470) 10.445 8.884 ( -2.490 -1.438 5.477) 6.186 8.929 ( -0.724 -0.418 6.315) 6.370 10.409 ( -4.311 -2.489 -1.612) 5.233 20.560 ( -7.941 -4.585 12.221) 15.279 21.175 ( -1.380 -0.797 11.886) 11.992 22.738 ( 4.142 2.391 0.953) 4.876 ======================= Grid point 270 (91/146) ======================= q-point: (-0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 4.000 2.310 0.163) 4.622 2.071 ( -6.509 -3.758 -0.111) 7.517 2.129 ( -2.905 -1.677 -0.727) 3.432 2.225 ( 0.900 0.519 3.933) 4.068 2.827 ( -4.207 -2.429 2.780) 5.597 3.244 ( -3.186 -1.840 3.638) 5.174 3.350 ( 11.413 6.589 -8.193) 15.517 4.777 ( 4.825 2.786 -8.082) 9.817 5.037 ( 3.351 1.934 -7.987) 8.874 8.878 ( -4.025 -2.324 4.317) 6.343 8.982 ( -1.248 -0.721 6.007) 6.177 10.306 ( -4.624 -2.670 -1.803) 5.636 20.564 ( -7.063 -4.078 13.173) 15.493 21.276 ( -1.727 -0.997 10.406) 10.595 22.815 ( 2.844 1.642 1.038) 3.445 ======================= Grid point 271 (92/146) ======================= q-point: (-0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -6.022 -3.477 -1.258) 7.066 1.834 ( -13.089 -7.557 -2.831) 15.376 2.137 ( 4.071 2.351 0.247) 4.707 2.364 ( 4.494 2.595 5.856) 7.825 2.741 ( -9.540 -5.508 4.648) 11.956 3.182 ( -5.305 -3.063 -1.185) 6.239 3.492 ( 11.636 6.718 -6.073) 14.745 4.785 ( 5.142 2.968 -7.199) 9.331 4.986 ( 2.269 1.310 -8.074) 8.488 8.831 ( -5.372 -3.101 3.228) 6.992 9.021 ( -1.817 -1.049 5.574) 5.956 10.186 ( -5.610 -3.239 -1.707) 6.699 20.589 ( -6.739 -3.891 13.462) 15.549 21.339 ( -2.278 -1.315 6.385) 6.906 22.871 ( 1.742 1.006 0.705) 2.132 ======================= Grid point 272 (93/146) ======================= q-point: (-0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -14.931 -8.620 -2.118) 17.370 1.632 ( -11.261 -6.502 0.319) 13.007 2.244 ( 6.726 3.883 -1.197) 7.858 2.508 ( 3.292 1.901 5.806) 6.940 2.561 ( -16.330 -9.428 7.297) 20.219 3.021 ( -7.016 -4.051 -4.527) 9.280 3.640 ( 10.257 5.922 -5.084) 12.889 4.802 ( 4.798 2.770 -6.476) 8.522 4.978 ( 4.684 2.704 -3.968) 6.708 8.753 ( -6.118 -3.532 2.503) 7.495 9.032 ( -3.071 -1.773 3.773) 5.178 10.062 ( -5.926 -3.422 0.332) 6.851 20.608 ( -7.384 -4.263 12.784) 15.366 21.325 ( -3.446 -1.990 0.346) 3.994 22.887 ( 0.101 0.058 -1.489) 1.493 ======================= Grid point 273 (94/146) ======================= q-point: (-0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -15.788 -9.115 0.356) 18.234 1.393 ( -14.483 -8.362 1.844) 16.824 2.257 ( -12.311 -7.108 4.278) 14.845 2.414 ( -0.671 -0.387 5.745) 5.797 2.620 ( 1.567 0.905 5.249) 5.552 2.851 ( -5.077 -2.931 -3.171) 6.665 3.756 ( 7.746 4.472 -5.197) 10.345 4.816 ( 4.133 2.386 -5.867) 7.563 5.071 ( 6.284 3.628 1.031) 7.329 8.664 ( -5.835 -3.369 2.480) 7.180 8.971 ( -5.807 -3.353 -0.302) 6.713 10.001 ( -3.172 -1.831 5.884) 6.931 20.601 ( -8.251 -4.764 11.856) 15.210 21.205 ( -5.392 -3.113 -6.931) 9.316 22.832 ( -2.145 -1.239 -4.773) 5.378 ======================= Grid point 278 (95/146) ======================= q-point: ( 0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 0.000 -4.211 10.365) 11.188 1.640 ( 0.000 5.076 10.001) 11.215 2.188 ( -0.000 2.550 -0.309) 2.568 2.595 ( 0.000 -5.336 1.595) 5.570 2.746 ( -0.000 3.105 -0.414) 3.133 3.194 ( -0.000 2.387 -15.828) 16.007 3.333 ( 0.000 -1.659 17.363) 17.442 4.640 ( -0.000 -1.983 -5.044) 5.420 4.815 ( -0.000 11.349 -7.614) 13.667 8.861 ( 0.000 -0.190 7.180) 7.183 8.869 ( 0.000 0.521 7.131) 7.151 10.592 ( -0.000 -3.762 -3.834) 5.372 20.734 ( 0.000 -9.442 11.104) 14.575 21.032 ( 0.000 8.137 12.891) 15.245 22.527 ( 0.000 3.052 4.125) 5.131 ======================= Grid point 279 (96/146) ======================= q-point: ( 0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 3.507 -3.063 6.912) 8.334 1.805 ( 3.874 2.355 7.633) 8.878 2.205 ( 0.242 2.118 -0.878) 2.306 2.534 ( -4.483 -4.459 0.827) 6.377 2.768 ( 3.751 0.169 -3.255) 4.969 3.072 ( 3.327 5.542 -14.011) 15.430 3.447 ( -6.302 -2.937 13.372) 15.071 4.629 ( 5.483 -0.790 -4.553) 7.171 4.849 ( 2.546 12.704 -6.077) 14.311 8.933 ( -0.872 -0.643 6.508) 6.598 8.951 ( -0.527 0.564 6.792) 6.836 10.502 ( -1.808 -3.563 -3.486) 5.302 20.747 ( -3.818 -9.696 10.929) 15.101 21.228 ( -1.707 5.963 11.695) 13.238 22.621 ( 2.970 3.129 3.183) 5.361 ======================= Grid point 280 (97/146) ======================= q-point: ( 0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 6.401 -0.927 3.508) 7.358 1.965 ( 6.426 -0.084 5.539) 8.484 2.198 ( -1.407 -0.313 -0.740) 1.620 2.411 ( -7.555 -3.629 -1.124) 8.456 2.786 ( 5.674 -1.046 -4.240) 7.160 3.061 ( 6.631 7.900 -10.221) 14.520 3.445 ( -8.343 -2.559 9.619) 12.988 4.637 ( 4.234 1.032 -6.001) 7.416 4.935 ( 3.541 9.581 -5.096) 11.415 8.972 ( -2.349 -1.460 5.430) 6.094 9.020 ( -1.144 0.418 6.408) 6.523 10.407 ( -2.350 -2.923 -3.021) 4.816 20.738 ( -4.293 -9.301 11.724) 15.569 21.356 ( -3.565 3.937 10.210) 11.509 22.723 ( 3.261 2.500 2.265) 4.692 ======================= Grid point 281 (98/146) ======================= q-point: (-0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 5.525 0.300 1.088) 5.639 2.091 ( 1.629 -3.276 1.628) 4.004 2.141 ( -1.872 -2.976 0.085) 3.517 2.267 ( -5.048 -0.466 0.245) 5.075 2.816 ( 4.619 -0.714 -2.743) 5.419 3.140 ( 9.247 6.671 -7.003) 13.381 3.405 ( -8.072 -1.203 6.488) 10.426 4.641 ( 4.034 2.641 -5.724) 7.484 4.956 ( 0.414 5.824 -7.175) 9.250 8.967 ( -3.879 -2.508 4.263) 6.285 9.074 ( -1.737 0.076 6.096) 6.339 10.313 ( -3.049 -2.516 -2.736) 4.807 20.747 ( -3.803 -8.749 12.798) 15.962 21.430 ( -4.155 2.376 7.305) 8.734 22.808 ( 2.614 1.675 1.981) 3.684 ======================= Grid point 282 (99/146) ======================= q-point: (-0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( -2.051 -3.015 0.120) 3.648 1.941 ( -10.475 -3.484 -2.059) 11.230 2.109 ( 0.116 -0.306 -0.133) 0.353 2.352 ( 6.969 -0.217 5.005) 8.583 2.823 ( -0.708 -1.236 -0.265) 1.449 3.232 ( 1.894 -2.098 -0.510) 2.872 3.357 ( -0.363 5.254 -2.189) 5.703 4.668 ( 4.185 4.005 -4.529) 7.353 4.905 ( -0.136 4.470 -7.376) 8.626 8.919 ( -5.197 -3.496 3.227) 7.046 9.110 ( -2.380 -0.700 5.500) 6.034 10.212 ( -4.118 -2.298 -2.085) 5.156 20.774 ( -3.779 -8.613 13.188) 16.199 21.438 ( -4.656 0.496 2.538) 5.326 22.867 ( 1.434 0.752 1.045) 1.928 ======================= Grid point 283 (100/146) ======================= q-point: (-0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -12.754 -5.519 -1.030) 13.935 1.768 ( -11.272 -2.487 1.454) 11.634 2.157 ( 5.723 1.824 -1.444) 6.178 2.501 ( 6.321 -1.883 4.649) 8.069 2.753 ( -8.227 -3.832 2.452) 9.402 3.104 ( -10.928 -4.690 1.728) 12.017 3.472 ( 11.060 7.491 -5.857) 14.586 4.720 ( 2.978 6.484 -3.558) 7.973 4.898 ( 4.063 4.055 -3.414) 6.679 8.839 ( -5.968 -4.096 2.568) 7.681 9.110 ( -3.867 -2.168 3.586) 5.702 10.119 ( -4.294 -1.712 0.194) 4.627 20.792 ( -4.654 -9.301 12.625) 16.357 21.355 ( -5.492 -2.040 -3.504) 6.827 22.876 ( -0.608 0.053 -1.232) 1.374 ======================= Grid point 284 (101/146) ======================= q-point: (-0.18 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -15.520 -2.757 1.328) 15.819 1.581 ( -14.145 -3.803 3.191) 14.991 2.236 ( 5.400 1.625 -2.508) 6.172 2.564 ( -1.991 -6.657 0.898) 7.006 2.635 ( -4.768 -4.689 7.681) 10.184 2.972 ( -9.039 0.716 4.387) 10.073 3.612 ( 9.019 6.459 -5.828) 12.531 4.763 ( 0.818 7.984 -3.979) 8.958 5.016 ( 7.889 3.962 1.939) 9.038 8.748 ( -5.752 -4.011 2.594) 7.477 9.033 ( -6.686 -3.916 0.377) 7.758 10.089 ( -1.753 -0.392 4.445) 4.794 20.775 ( -5.633 -10.984 11.662) 16.982 21.163 ( -6.549 -4.593 -9.507) 12.424 22.823 ( -3.199 0.455 -3.290) 4.612 ======================= Grid point 290 (102/146) ======================= q-point: ( 0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.000 -6.732 3.496) 7.586 1.872 ( 0.000 0.771 6.035) 6.084 2.216 ( -0.000 1.135 0.157) 1.146 2.553 ( 0.000 -3.078 1.322) 3.350 2.656 ( -0.000 -1.757 -7.583) 7.784 2.966 ( -0.000 9.606 -11.196) 14.753 3.589 ( 0.000 -5.284 8.263) 9.808 4.571 ( -0.000 1.921 -1.097) 2.212 4.872 ( -0.000 13.590 -5.282) 14.580 9.007 ( 0.000 -0.915 5.863) 5.934 9.037 ( 0.000 0.726 6.357) 6.398 10.441 ( -0.000 -3.412 -3.794) 5.103 20.798 ( 0.000 -12.117 10.221) 15.852 21.424 ( 0.000 6.185 9.764) 11.558 22.666 ( 0.000 3.129 3.247) 4.509 ======================= Grid point 291 (103/146) ======================= q-point: ( 0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 7.591 -6.339 1.057) 9.947 1.953 ( 2.582 -0.789 4.725) 5.442 2.209 ( -1.474 -1.990 0.289) 2.493 2.480 ( -6.184 -0.489 -1.499) 6.381 2.626 ( 5.767 -1.406 -4.269) 7.312 2.961 ( 3.565 11.234 -9.324) 15.028 3.583 ( -3.239 -5.500 4.470) 7.793 4.585 ( 0.192 2.940 -1.100) 3.145 4.936 ( 0.830 11.656 -4.639) 12.573 9.048 ( -1.590 -1.678 4.745) 5.278 9.110 ( -0.622 0.603 5.912) 5.976 10.366 ( -0.781 -2.757 -3.546) 4.559 20.809 ( -0.802 -12.366 10.782) 16.426 21.546 ( -2.830 4.307 7.253) 8.897 22.738 ( 1.686 2.569 2.579) 4.011 ======================= Grid point 292 (104/146) ======================= q-point: (-0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 10.751 -3.171 1.256) 11.279 2.042 ( 4.179 -2.296 3.382) 5.846 2.144 ( -2.988 -4.378 -0.131) 5.302 2.368 ( -7.744 1.392 -0.546) 7.887 2.672 ( 7.495 -0.393 -2.917) 8.053 3.027 ( 5.825 10.612 -7.315) 14.144 3.533 ( -4.065 -4.621 3.086) 6.884 4.601 ( 0.330 3.748 -1.231) 3.959 4.949 ( -1.943 8.508 -6.394) 10.818 9.042 ( -3.238 -2.775 3.535) 5.539 9.165 ( -1.296 0.002 5.487) 5.638 10.291 ( -1.444 -2.022 -3.155) 4.015 20.829 ( -0.497 -11.971 11.774) 16.798 21.583 ( -4.738 2.171 3.787) 6.443 22.810 ( 2.169 1.494 1.897) 3.246 ======================= Grid point 293 (105/146) ======================= q-point: (-0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 4.983 -0.982 1.861) 5.409 2.002 ( -5.135 -3.325 -1.119) 6.219 2.133 ( -1.123 -2.339 1.788) 3.151 2.318 ( 1.183 -0.222 2.926) 3.164 2.756 ( 6.671 0.772 -1.456) 6.872 3.123 ( 6.928 7.759 -5.240) 11.647 3.446 ( -6.386 -3.949 0.524) 7.527 4.638 ( 1.903 4.518 -0.465) 4.924 4.895 ( -2.995 7.541 -6.575) 10.444 8.993 ( -4.549 -3.897 2.518) 6.497 9.196 ( -2.127 -1.302 4.722) 5.341 10.217 ( -2.289 -1.243 -2.364) 3.518 20.863 ( -0.680 -11.871 12.140) 16.993 21.529 ( -6.250 -0.577 -0.960) 6.350 22.861 ( 1.518 0.304 0.705) 1.701 ======================= Grid point 294 (106/146) ======================= q-point: (-0.27 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -8.524 -1.679 0.684) 8.714 1.919 ( -6.525 0.166 1.390) 6.674 2.098 ( 0.456 -0.454 -0.199) 0.673 2.418 ( 6.975 -4.741 3.248) 9.037 2.806 ( -0.349 0.355 -0.202) 0.537 3.195 ( -1.155 -2.242 0.453) 2.563 3.354 ( 2.814 5.516 -4.523) 7.669 4.731 ( 3.455 7.282 1.075) 8.132 4.865 ( -0.223 6.838 -3.815) 7.834 8.911 ( -5.271 -4.657 1.900) 7.286 9.183 ( -3.721 -3.235 2.957) 5.749 10.158 ( -2.398 -0.312 -0.428) 2.456 20.884 ( -1.894 -12.664 11.658) 17.317 21.366 ( -7.642 -4.185 -6.619) 10.942 22.871 ( -0.142 -0.078 -0.897) 0.911 ======================= Grid point 295 (107/146) ======================= q-point: (-0.18 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -12.420 1.796 2.153) 12.732 1.796 ( -12.646 -0.533 2.894) 12.984 2.142 ( 5.322 0.698 -1.546) 5.586 2.463 ( 4.050 -8.310 -0.472) 9.257 2.757 ( -5.120 -2.069 2.595) 6.102 3.127 ( -4.911 -1.727 3.595) 6.326 3.485 ( 8.872 8.756 -4.179) 13.147 4.819 ( -1.466 10.939 -2.735) 11.371 4.967 ( 7.743 4.696 3.720) 9.790 8.817 ( -5.023 -4.699 1.952) 7.150 9.097 ( -6.218 -4.848 0.588) 7.907 10.146 ( -0.621 0.442 2.512) 2.625 20.858 ( -4.119 -15.323 10.042) 18.778 21.101 ( -7.503 -6.373 -10.345) 14.281 22.841 ( -2.104 1.064 -1.812) 2.973 ======================= Grid point 302 (108/146) ======================= q-point: ( 0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.000 -6.992 0.846) 7.043 1.981 ( 0.000 -1.428 4.415) 4.640 2.203 ( 0.000 -3.817 0.354) 3.833 2.489 ( -0.000 0.327 -4.220) 4.233 2.571 ( 0.000 0.346 1.817) 1.849 2.922 ( -0.000 13.077 -9.560) 16.199 3.579 ( 0.000 -5.724 0.957) 5.803 4.609 ( -0.000 2.703 -0.077) 2.704 4.980 ( -0.000 11.261 -4.538) 12.140 9.093 ( 0.000 -2.311 3.625) 4.298 9.183 ( 0.000 0.237 5.240) 5.245 10.309 ( -0.000 -2.119 -3.447) 4.046 20.832 ( 0.000 -12.926 11.090) 17.031 21.661 ( 0.000 2.271 4.066) 4.657 22.772 ( 0.000 2.006 1.947) 2.795 ======================= Grid point 303 (109/146) ======================= q-point: (-0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 10.313 -3.780 3.830) 11.633 2.025 ( 1.619 -2.249 3.633) 4.569 2.148 ( -2.550 -4.497 -0.096) 5.171 2.459 ( -2.277 1.868 -1.067) 3.132 2.585 ( 0.869 0.245 0.610) 1.090 2.963 ( 4.185 12.976 -7.895) 15.755 3.540 ( -0.833 -4.361 0.662) 4.489 4.622 ( -0.206 2.387 -0.705) 2.497 4.988 ( -2.271 9.136 -6.073) 11.203 9.090 ( -1.946 -3.310 2.367) 4.511 9.234 ( -0.540 -0.851 4.494) 4.605 10.254 ( -0.452 -1.196 -3.036) 3.294 20.862 ( 0.298 -12.519 11.903) 17.277 21.675 ( -3.085 -0.190 0.499) 3.131 22.812 ( 1.289 0.800 1.169) 1.915 ======================= Grid point 304 (110/146) ======================= q-point: (-0.36 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 11.284 -1.189 4.660) 12.266 2.031 ( -3.179 -3.485 0.181) 4.720 2.109 ( 2.541 -3.436 2.338) 4.872 2.402 ( -6.579 1.451 1.025) 6.814 2.658 ( 6.630 1.811 0.818) 6.921 3.054 ( 5.064 10.938 -5.445) 13.226 3.476 ( -4.015 -4.120 -1.026) 5.844 4.640 ( 1.670 2.735 -0.593) 3.259 4.945 ( -3.218 8.548 -5.911) 10.880 9.040 ( -3.466 -4.416 1.314) 5.766 9.253 ( -1.322 -2.684 3.465) 4.578 10.206 ( -0.933 -0.143 -2.306) 2.492 20.904 ( 0.065 -12.272 12.104) 17.237 21.576 ( -6.183 -3.275 -3.856) 7.989 22.844 ( 1.536 -0.406 0.350) 1.627 ======================= Grid point 305 (111/146) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 2.329 0.935 1.758) 3.064 1.952 ( -2.305 -2.390 0.253) 3.330 2.136 ( -0.758 -2.176 1.449) 2.722 2.350 ( -1.520 -3.591 2.031) 4.397 2.784 ( 4.687 2.361 0.970) 5.337 3.163 ( 4.451 6.283 -1.345) 7.817 3.345 ( -3.815 -0.561 -3.795) 5.411 4.726 ( 5.503 4.822 1.325) 7.436 4.921 ( -2.073 8.723 -3.646) 9.679 8.954 ( -4.225 -5.245 0.684) 6.770 9.225 ( -2.752 -4.783 1.905) 5.837 10.175 ( -0.958 0.713 -0.976) 1.542 20.930 ( -1.284 -12.826 11.447) 17.239 21.350 ( -8.992 -7.150 -8.548) 14.319 22.856 ( 0.747 -0.522 -0.304) 0.961 ======================= Grid point 306 (112/146) ======================= q-point: (-0.18 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( -7.702 3.779 2.251) 8.870 1.944 ( -1.311 -0.480 -0.366) 1.444 2.096 ( -2.768 0.081 0.542) 2.821 2.320 ( 3.101 -9.835 -0.847) 10.347 2.810 ( -1.950 -1.101 0.431) 2.281 3.173 ( -1.072 -1.427 0.666) 1.904 3.415 ( 7.219 10.068 -1.329) 12.460 4.864 ( 2.793 8.322 -1.890) 8.979 4.977 ( 4.105 6.967 2.846) 8.572 8.856 ( -3.931 -5.385 0.730) 6.707 9.137 ( -4.783 -6.079 0.270) 7.739 10.174 ( 0.192 0.820 0.783) 1.150 20.888 ( -6.008 -15.791 5.181) 17.672 21.046 ( -6.935 -8.215 -5.687) 12.162 22.853 ( -0.514 0.640 -0.594) 1.013 ======================= Grid point 314 (113/146) ======================= q-point: (-0.45 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 0.000 -2.429 7.673) 8.049 2.029 ( 0.000 -3.224 2.376) 4.005 2.130 ( 0.000 -4.123 -0.187) 4.127 2.473 ( -0.000 3.072 0.384) 3.096 2.612 ( 0.000 -1.294 2.097) 2.464 2.957 ( -0.000 14.750 -7.108) 16.373 3.528 ( 0.000 -2.660 1.056) 2.862 4.624 ( -0.000 1.391 -1.694) 2.192 4.997 ( -0.000 7.695 -7.545) 10.777 9.094 ( 0.000 -4.188 1.039) 4.315 9.269 ( 0.000 -2.448 3.272) 4.086 10.218 ( -0.000 -0.148 -2.570) 2.574 20.900 ( 0.000 -11.915 12.538) 17.297 21.674 ( -0.000 -2.735 -2.732) 3.866 22.815 ( 0.000 -0.368 0.666) 0.761 ======================= Grid point 315 (114/146) ======================= q-point: (-0.36 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 8.473 -2.962 7.054) 11.415 2.016 ( 0.632 -4.987 0.035) 5.027 2.092 ( -0.888 -2.158 0.527) 2.393 2.507 ( -3.226 3.071 1.404) 4.670 2.632 ( 2.207 0.216 3.369) 4.033 3.037 ( 3.202 13.492 -4.033) 14.442 3.490 ( -3.476 -3.188 -0.800) 4.784 4.622 ( 1.647 1.680 -1.475) 2.777 4.960 ( -0.564 7.404 -7.533) 10.577 9.046 ( -1.856 -5.187 -0.086) 5.510 9.268 ( -0.479 -4.529 1.939) 4.950 10.192 ( -0.268 0.815 -2.010) 2.186 20.950 ( -0.258 -11.363 12.559) 16.939 21.558 ( -4.354 -5.551 -6.297) 9.456 22.822 ( 1.058 -1.440 0.526) 1.863 ======================= Grid point 316 (115/146) ======================= q-point: (-0.27 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 8.692 -4.407 1.916) 9.932 1.971 ( -0.175 -4.207 -0.695) 4.268 2.089 ( 1.456 -2.034 0.667) 2.589 2.448 ( -8.003 -0.174 1.611) 8.165 2.754 ( 5.127 2.446 2.763) 6.316 3.166 ( 3.067 9.584 0.319) 10.068 3.356 ( -5.005 -1.952 -4.053) 6.729 4.697 ( 5.981 3.816 1.435) 7.238 4.944 ( 0.456 7.906 -5.874) 9.860 8.958 ( -2.890 -5.962 -0.759) 6.669 9.224 ( -1.415 -6.389 0.649) 6.575 10.177 ( -0.226 1.182 -1.433) 1.871 20.985 ( -1.731 -11.365 11.556) 16.300 21.307 ( -8.869 -9.061 -9.460) 15.819 22.835 ( 1.411 -1.353 0.631) 2.054 ======================= Grid point 326 (116/146) ======================= q-point: (-0.36 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 0.000 -6.146 5.963) 8.563 1.945 ( -0.000 -7.725 -1.895) 7.954 2.097 ( 0.000 0.655 0.293) 0.717 2.596 ( 0.000 6.388 1.893) 6.663 2.642 ( 0.000 -3.698 4.228) 5.617 3.105 ( -0.000 14.478 -0.216) 14.479 3.469 ( -0.000 -5.290 -3.099) 6.131 4.597 ( -0.000 1.407 -1.667) 2.182 4.935 ( -0.000 7.950 -7.234) 10.749 9.004 ( -0.000 -6.046 -1.283) 6.180 9.239 ( 0.000 -6.364 0.549) 6.387 10.181 ( -0.000 1.277 -1.903) 2.292 21.009 ( 0.000 -10.431 12.464) 16.253 21.452 ( -0.000 -7.327 -8.733) 11.400 22.806 ( 0.000 -2.573 1.087) 2.793 ======================= Grid point 327 (117/146) ======================= q-point: (-0.27 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 5.707 -9.196 1.790) 10.970 1.858 ( 2.430 -9.673 -2.937) 10.397 2.113 ( -0.899 3.163 0.940) 3.420 2.573 ( -6.752 -0.086 1.518) 6.921 2.729 ( 4.656 0.734 2.062) 5.144 3.244 ( -1.303 7.055 1.669) 7.366 3.333 ( -0.682 -1.773 -4.620) 4.995 4.646 ( 5.868 2.790 0.761) 6.542 4.937 ( 0.364 9.123 -5.189) 10.502 8.920 ( -1.393 -6.676 -1.982) 7.102 9.179 ( -0.378 -7.630 -0.347) 7.648 10.167 ( 0.022 0.933 -2.184) 2.375 21.055 ( -1.670 -9.804 11.072) 14.883 21.224 ( -5.854 -9.677 -10.298) 15.295 22.810 ( 1.448 -2.660 1.712) 3.479 ======================= Grid point 338 (118/146) ======================= q-point: (-0.27 -0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 0.000 -13.206 0.407) 13.212 1.707 ( -0.000 -12.207 -3.759) 12.772 2.172 ( 0.000 5.269 1.880) 5.594 2.661 ( 0.000 -6.830 3.385) 7.623 2.678 ( -0.000 4.280 -3.138) 5.307 3.141 ( -0.000 -12.761 -10.743) 16.681 3.426 ( 0.000 12.917 6.551) 14.483 4.639 ( 0.000 3.717 2.270) 4.356 4.968 ( -0.000 9.841 -3.065) 10.307 8.845 ( -0.000 -7.118 -2.659) 7.598 9.107 ( 0.000 -8.199 -0.714) 8.230 10.138 ( -0.000 -0.032 -3.358) 3.359 21.055 ( -0.000 -9.934 -12.190) 15.725 21.120 ( 0.000 -8.829 10.693) 13.867 22.797 ( 0.000 -3.496 2.795) 4.476 ======================= Grid point 399 (119/146) ======================= q-point: ( 0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.000 -0.000 8.857) 8.857 1.662 ( 0.000 -0.000 8.857) 8.857 2.164 ( -0.000 0.000 -0.246) 0.246 2.678 ( 0.000 0.000 -0.948) 0.948 2.678 ( 0.000 0.000 -0.948) 0.948 2.970 ( -0.000 0.000 -17.989) 17.989 3.577 ( 0.000 -0.000 18.593) 18.593 4.609 ( -0.000 0.000 -6.078) 6.078 4.609 ( -0.000 0.000 -6.078) 6.078 8.948 ( 0.000 -0.000 7.047) 7.047 8.948 ( 0.000 -0.000 7.047) 7.047 10.566 ( -0.000 0.000 -5.181) 5.181 21.037 ( 0.000 -0.000 12.252) 12.252 21.037 ( 0.000 -0.000 12.252) 12.252 22.550 ( 0.000 -0.000 4.293) 4.293 ======================= Grid point 400 (120/146) ======================= q-point: ( 0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -2.110 -1.218 6.286) 6.742 1.841 ( 4.696 2.711 6.594) 8.537 2.177 ( 0.944 0.545 0.598) 1.243 2.582 ( -4.658 -2.689 -2.790) 6.059 2.712 ( 3.257 1.880 -3.989) 5.482 2.808 ( 5.129 2.961 -16.606) 17.630 3.696 ( -7.986 -4.610 14.925) 17.544 4.568 ( 1.867 1.078 -6.697) 7.035 4.632 ( 8.133 4.696 -2.498) 9.718 9.020 ( -0.849 -0.490 6.334) 6.410 9.026 ( -0.164 -0.095 6.581) 6.584 10.488 ( -1.629 -0.940 -4.921) 5.268 21.023 ( -8.189 -4.728 11.982) 15.264 21.282 ( 3.536 2.041 10.716) 11.467 22.622 ( 2.438 1.408 3.547) 4.529 ======================= Grid point 401 (121/146) ======================= q-point: ( 0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 1.057 0.610 3.858) 4.047 2.001 ( 5.558 3.209 4.421) 7.792 2.198 ( -0.322 -0.186 1.195) 1.251 2.427 ( -5.952 -3.436 -5.888) 9.050 2.723 ( 4.175 2.411 -5.768) 7.517 2.795 ( 10.200 5.889 -11.765) 16.648 3.666 ( -10.395 -6.001 12.101) 17.044 4.533 ( 2.601 1.502 -6.252) 6.936 4.771 ( 7.436 4.293 -2.772) 9.023 9.059 ( -2.207 -1.274 5.303) 5.884 9.094 ( -0.529 -0.305 6.152) 6.182 10.398 ( -2.116 -1.221 -4.209) 4.867 21.011 ( -7.778 -4.490 12.517) 15.406 21.426 ( 0.128 0.074 8.354) 8.356 22.715 ( 3.274 1.890 2.787) 4.697 ======================= Grid point 402 (122/146) ======================= q-point: (-0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 2.473 1.428 2.525) 3.811 2.149 ( 2.214 1.278 1.933) 3.205 2.180 ( -2.950 -1.703 1.049) 3.564 2.245 ( -2.879 -1.662 -4.085) 5.267 2.750 ( 5.369 3.100 -5.267) 8.135 2.902 ( 13.215 7.630 -9.377) 17.910 3.596 ( -10.792 -6.231 10.658) 16.398 4.528 ( 3.645 2.104 -4.856) 6.426 4.818 ( 2.792 1.612 -5.757) 6.598 9.057 ( -3.761 -2.171 4.185) 6.031 9.149 ( -0.982 -0.567 5.908) 6.016 10.309 ( -2.522 -1.456 -3.561) 4.600 21.020 ( -6.982 -4.031 13.353) 15.598 21.485 ( -1.871 -1.080 4.753) 5.220 22.805 ( 2.834 1.636 2.296) 3.998 ======================= Grid point 403 (123/146) ======================= q-point: (-0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 0.506 0.292 2.294) 2.367 1.981 ( -9.567 -5.524 -4.364) 11.878 2.125 ( -2.934 -1.694 0.505) 3.425 2.371 ( 7.136 4.120 4.038) 9.176 2.791 ( 3.595 2.075 -3.567) 5.473 3.069 ( 14.590 8.424 -8.301) 18.782 3.481 ( -13.013 -7.513 7.876) 16.965 4.556 ( 4.142 2.391 -3.423) 5.882 4.782 ( 1.950 1.126 -5.643) 6.076 9.013 ( -5.221 -3.014 3.194) 6.822 9.190 ( -1.840 -1.062 5.358) 5.764 10.219 ( -2.997 -1.731 -2.567) 4.309 21.047 ( -6.815 -3.935 13.597) 15.710 21.462 ( -3.533 -2.040 -0.045) 4.079 22.866 ( 1.265 0.730 0.881) 1.706 ======================= Grid point 404 (124/146) ======================= q-point: (-0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -11.030 -6.368 -2.860) 13.054 1.844 ( -6.612 -3.818 2.750) 8.116 2.115 ( 2.321 1.340 -0.774) 2.790 2.545 ( 5.655 3.265 4.176) 7.750 2.779 ( -1.647 -0.951 -2.824) 3.405 3.258 ( 14.105 8.143 -7.112) 17.772 3.289 ( -14.326 -8.271 6.530) 17.784 4.599 ( 3.842 2.218 -2.614) 5.149 4.811 ( 5.747 3.318 -1.034) 6.716 8.935 ( -6.187 -3.572 2.585) 7.597 9.190 ( -3.959 -2.286 3.467) 5.738 10.146 ( -2.459 -1.419 -0.175) 2.844 21.065 ( -7.613 -4.395 12.988) 15.683 21.343 ( -5.528 -3.192 -5.557) 8.463 22.865 ( -1.077 -0.622 -1.482) 1.935 ======================= Grid point 411 (125/146) ======================= q-point: ( 0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 0.000 -7.652 3.318) 8.341 1.905 ( 0.000 3.784 5.143) 6.385 2.200 ( 0.000 1.855 2.046) 2.762 2.554 ( -0.000 1.464 -13.764) 13.842 2.576 ( -0.000 -1.611 -3.463) 3.819 2.681 ( -0.000 6.853 -9.185) 11.460 3.852 ( 0.000 -11.032 11.286) 15.783 4.523 ( -0.000 2.024 -1.534) 2.540 4.604 ( -0.000 11.392 -3.439) 11.899 9.092 ( 0.000 -0.883 5.684) 5.752 9.101 ( 0.000 0.275 5.851) 5.857 10.430 ( -0.000 -1.537 -4.957) 5.190 21.133 ( 0.000 -11.790 11.073) 16.175 21.426 ( 0.000 6.860 9.132) 11.421 22.658 ( 0.000 2.110 3.195) 3.829 ======================= Grid point 412 (126/146) ======================= q-point: ( 0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 4.682 -7.257 1.263) 8.728 1.997 ( 2.471 2.253 3.271) 4.678 2.235 ( -0.905 0.629 2.374) 2.618 2.404 ( -3.926 2.583 -8.830) 10.003 2.565 ( 5.168 1.603 -6.283) 8.292 2.661 ( 3.711 8.703 -9.270) 13.245 3.823 ( -3.913 -12.760 8.497) 15.821 4.509 ( -2.275 4.482 -1.586) 5.271 4.713 ( 4.130 9.083 -2.460) 10.277 9.132 ( -1.404 -1.604 4.601) 5.071 9.167 ( -0.238 0.446 5.306) 5.330 10.356 ( -0.760 -1.646 -4.337) 4.701 21.146 ( -1.860 -11.354 11.231) 16.078 21.552 ( -2.030 4.370 6.299) 7.930 22.726 ( 1.961 2.347 2.569) 3.994 ======================= Grid point 413 (127/146) ======================= q-point: (-0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 7.376 -3.966 2.267) 8.676 2.095 ( 4.466 0.839 0.955) 4.643 2.210 ( -2.635 -3.198 -0.145) 4.147 2.287 ( -5.673 4.163 -2.603) 7.503 2.603 ( 7.527 2.410 -5.555) 9.660 2.729 ( 7.960 12.190 -9.001) 17.117 3.751 ( -4.906 -12.323 7.719) 15.346 4.510 ( -1.229 5.508 -0.826) 5.703 4.762 ( 0.353 5.291 -4.980) 7.275 9.130 ( -2.878 -2.600 3.460) 5.198 9.224 ( -0.628 0.312 4.940) 4.989 10.281 ( -1.295 -1.578 -3.596) 4.135 21.164 ( -1.635 -10.466 11.777) 15.840 21.583 ( -4.492 2.139 2.532) 5.582 22.805 ( 2.587 1.794 1.862) 3.658 ======================= Grid point 414 (128/146) ======================= q-point: (-0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 4.039 -2.042 2.596) 5.217 2.024 ( -7.066 -1.107 -3.703) 8.054 2.180 ( -4.610 -1.692 0.945) 5.001 2.325 ( 7.638 2.405 3.090) 8.583 2.687 ( 7.541 3.509 -3.793) 9.142 2.867 ( 10.770 12.162 -7.970) 18.095 3.635 ( -8.052 -12.321 4.932) 15.523 4.544 ( 0.183 5.825 -0.180) 5.830 4.733 ( -0.350 3.843 -4.054) 5.597 9.087 ( -4.214 -3.624 2.485) 6.088 9.265 ( -1.437 -0.495 4.276) 4.538 10.210 ( -1.735 -1.331 -2.528) 3.343 21.193 ( -1.625 -10.087 11.590) 15.450 21.517 ( -6.527 0.026 -1.801) 6.771 22.860 ( 1.441 0.644 0.409) 1.630 ======================= Grid point 415 (129/146) ======================= q-point: (-0.27 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -8.086 -2.198 -3.315) 9.011 1.943 ( -4.051 -0.234 2.783) 4.921 2.109 ( -2.516 -1.161 -0.074) 2.772 2.494 ( 8.056 -0.198 2.720) 8.505 2.752 ( 1.837 2.929 -3.009) 4.584 3.058 ( 12.975 10.776 -5.502) 17.741 3.443 ( -9.237 -11.228 2.904) 14.826 4.600 ( 0.230 6.765 -0.373) 6.779 4.769 ( 4.003 3.879 1.381) 5.742 9.011 ( -5.104 -4.379 1.897) 6.987 9.261 ( -3.475 -2.230 2.520) 4.837 10.161 ( -1.201 -0.587 -0.434) 1.405 21.206 ( -2.302 -10.084 8.772) 13.563 21.355 ( -8.592 -2.938 -4.729) 10.238 22.860 ( -0.888 -0.258 -1.280) 1.579 ======================= Grid point 423 (130/146) ======================= q-point: ( 0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 0.000 -8.053 0.404) 8.063 2.036 ( 0.000 1.159 3.046) 3.259 2.267 ( 0.000 -2.004 1.842) 2.722 2.383 ( -0.000 7.623 -7.121) 10.431 2.499 ( -0.000 4.974 -4.266) 6.553 2.591 ( -0.000 9.078 -9.539) 13.169 3.804 ( 0.000 -15.105 6.128) 16.301 4.557 ( -0.000 3.127 -0.376) 3.150 4.748 ( -0.000 11.077 -2.680) 11.397 9.174 ( 0.000 -2.232 3.513) 4.162 9.231 ( 0.000 0.852 4.439) 4.520 10.299 ( -0.000 -1.756 -3.780) 4.168 21.180 ( 0.000 -12.465 10.775) 16.476 21.661 ( 0.000 3.091 3.465) 4.643 22.758 ( 0.000 2.374 1.960) 3.078 ======================= Grid point 424 (131/146) ======================= q-point: (-0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 8.734 -4.212 3.996) 10.487 2.081 ( 1.428 0.390 1.461) 2.080 2.223 ( -3.251 -3.564 -0.046) 4.824 2.376 ( -3.212 6.501 -2.243) 7.591 2.497 ( 2.195 5.757 -4.525) 7.645 2.634 ( 6.479 13.040 -8.031) 16.629 3.747 ( -0.933 -14.419 6.163) 15.709 4.566 ( -0.929 3.314 -0.887) 3.554 4.778 ( -1.537 8.119 -4.460) 9.390 9.174 ( -1.678 -3.164 2.320) 4.267 9.284 ( -0.120 0.608 3.656) 3.708 10.242 ( -0.481 -1.581 -2.961) 3.391 21.205 ( 0.119 -11.790 10.813) 15.998 21.673 ( -3.337 0.773 -0.047) 3.425 22.807 ( 1.508 1.648 1.315) 2.592 ======================= Grid point 425 (132/146) ======================= q-point: (-0.36 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 7.823 -1.585 4.629) 9.227 2.068 ( -3.473 -1.008 -1.896) 4.083 2.196 ( 2.022 -3.078 2.496) 4.449 2.335 ( -3.750 5.032 -0.972) 6.350 2.581 ( 6.693 6.413 -2.127) 9.510 2.770 ( 7.596 13.927 -5.667) 16.845 3.652 ( -4.742 -13.932 3.352) 15.094 4.576 ( 0.703 3.674 -1.259) 3.947 4.763 ( -1.770 6.454 -2.796) 7.253 9.129 ( -3.031 -4.246 1.313) 5.380 9.317 ( -0.702 -0.565 2.613) 2.764 10.192 ( -0.810 -1.075 -1.873) 2.306 21.233 ( -0.149 -10.973 9.728) 14.665 21.578 ( -6.254 -2.063 -3.394) 7.409 22.848 ( 1.300 0.509 0.342) 1.437 ======================= Grid point 426 (133/146) ======================= q-point: (-0.27 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -2.586 1.198 -1.566) 3.252 2.001 ( -1.931 -2.044 1.422) 3.151 2.166 ( -5.243 -0.551 -0.329) 5.283 2.399 ( 6.483 -0.768 1.416) 6.681 2.708 ( 4.777 6.194 -1.590) 7.982 2.957 ( 9.042 13.015 -1.821) 15.952 3.465 ( -6.665 -12.483 0.293) 14.154 4.632 ( 2.417 5.983 -0.596) 6.480 4.796 ( 1.547 4.805 1.852) 5.377 9.051 ( -3.831 -5.149 0.702) 6.456 9.305 ( -2.373 -2.586 0.935) 3.633 10.164 ( -0.369 -0.248 -0.237) 0.504 21.215 ( -3.039 -8.655 1.918) 9.371 21.400 ( -7.006 -7.661 -0.748) 10.409 22.856 ( -0.246 -0.015 -0.526) 0.581 ======================= Grid point 435 (134/146) ======================= q-point: (-0.45 -0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 0.000 -1.822 8.395) 8.591 2.073 ( -0.000 -0.625 -1.041) 1.215 2.218 ( 0.000 -5.298 0.872) 5.369 2.418 ( -0.000 4.525 -0.168) 4.528 2.549 ( -0.000 8.074 -1.593) 8.230 2.584 ( -0.000 17.308 -8.311) 19.201 3.715 ( 0.000 -13.320 6.744) 14.930 4.573 ( -0.000 2.008 -2.113) 2.915 4.793 ( -0.000 6.748 -5.994) 9.026 9.176 ( 0.000 -4.000 1.045) 4.134 9.322 ( 0.000 0.057 2.219) 2.220 10.204 ( -0.000 -1.334 -1.955) 2.367 21.233 ( 0.000 -11.008 10.569) 15.260 21.676 ( -0.000 -1.648 -3.323) 3.709 22.822 ( 0.000 0.999 1.109) 1.492 ======================= Grid point 436 (135/146) ======================= q-point: (-0.36 -0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 5.953 -2.083 8.065) 10.238 2.045 ( 0.484 -1.184 -2.928) 3.195 2.177 ( -0.304 -5.163 1.351) 5.346 2.430 ( -3.682 5.700 -1.644) 6.983 2.585 ( 0.506 9.190 1.035) 9.261 2.738 ( 6.670 15.560 -2.627) 17.132 3.648 ( -4.258 -12.827 3.816) 14.044 4.568 ( 1.158 2.396 -1.855) 3.244 4.775 ( 0.594 5.358 -5.159) 7.461 9.132 ( -1.608 -4.997 -0.037) 5.250 9.334 ( -0.114 -1.419 0.646) 1.564 10.176 ( -0.296 -0.864 -0.839) 1.240 21.262 ( -0.639 -9.850 9.234) 13.516 21.568 ( -3.541 -4.443 -6.130) 8.358 22.844 ( 0.606 0.070 0.857) 1.052 ======================= Grid point 447 (136/146) ======================= q-point: (-0.36 -0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 0.000 -5.362 7.805) 9.470 1.990 ( -0.000 -1.339 -3.715) 3.949 2.141 ( 0.000 -5.243 0.082) 5.244 2.490 ( -0.000 6.914 -1.587) 7.094 2.674 ( 0.000 4.894 2.463) 5.479 2.828 ( -0.000 19.080 2.582) 19.254 3.615 ( 0.000 -13.052 1.244) 13.111 4.547 ( -0.000 2.002 -1.992) 2.824 4.749 ( -0.000 5.334 -4.540) 7.005 9.091 ( -0.000 -5.862 -1.195) 5.982 9.313 ( -0.000 -2.783 -1.197) 3.030 10.166 ( 0.000 -0.873 0.034) 0.874 21.298 ( 0.000 -8.753 8.872) 12.463 21.459 ( -0.000 -6.102 -9.390) 11.198 22.850 ( 0.000 -0.680 1.293) 1.461 ======================= Grid point 532 (137/146) ======================= q-point: ( 0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 0.000 -0.000 2.144) 2.144 1.860 ( 0.000 -0.000 2.144) 2.144 2.216 ( 0.000 -0.000 3.281) 3.281 2.314 ( -0.000 0.000 -18.581) 18.581 2.548 ( -0.000 0.000 -5.633) 5.633 2.548 ( -0.000 0.000 -5.633) 5.633 4.114 ( 0.000 -0.000 11.566) 11.566 4.471 ( -0.000 0.000 -1.653) 1.653 4.471 ( -0.000 0.000 -1.653) 1.653 9.162 ( 0.000 -0.000 4.917) 4.917 9.162 ( 0.000 -0.000 4.917) 4.917 10.383 ( -0.000 0.000 -4.845) 4.845 21.412 ( 0.000 -0.000 8.762) 8.762 21.412 ( 0.000 -0.000 8.762) 8.762 22.674 ( 0.000 -0.000 2.709) 2.709 ======================= Grid point 533 (138/146) ======================= q-point: ( 0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -1.477 -0.853 0.971) 1.963 1.935 ( 3.646 2.105 -2.621) 4.959 2.198 ( 6.691 3.863 -13.159) 15.259 2.261 ( 0.069 0.040 3.443) 3.444 2.467 ( 0.333 0.192 -5.406) 5.419 2.514 ( 1.991 1.149 -5.733) 6.177 4.108 ( -9.234 -5.331 8.690) 13.755 4.435 ( -0.434 -0.250 -0.801) 0.944 4.586 ( 7.439 4.295 -0.966) 8.644 9.201 ( -1.249 -0.721 3.856) 4.117 9.217 ( 0.295 0.170 4.125) 4.139 10.323 ( -0.782 -0.451 -4.049) 4.148 21.400 ( -5.649 -3.262 9.104) 11.200 21.565 ( 1.359 0.784 5.168) 5.401 22.723 ( 2.064 1.191 2.102) 3.177 ======================= Grid point 534 (139/146) ======================= q-point: (-0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 2.202 1.271 3.092) 4.003 1.986 ( 6.286 3.629 -6.492) 9.738 2.196 ( 3.679 2.124 -3.987) 5.826 2.278 ( -2.255 -1.302 2.387) 3.532 2.467 ( 7.349 4.243 -6.586) 10.742 2.509 ( 4.723 2.727 -5.133) 7.490 4.017 ( -10.041 -5.797 6.986) 13.536 4.441 ( 1.107 0.639 0.724) 1.470 4.658 ( 2.883 1.664 -3.321) 4.702 9.202 ( -2.676 -1.545 2.741) 4.130 9.269 ( 0.408 0.236 3.597) 3.628 10.261 ( -1.317 -0.760 -3.107) 3.459 21.410 ( -4.738 -2.735 9.754) 11.183 21.588 ( -2.479 -1.431 0.856) 2.987 22.794 ( 2.889 1.668 1.337) 3.593 ======================= Grid point 535 (140/146) ======================= q-point: (-0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 1.664 0.961 4.815) 5.184 1.937 ( -1.396 -0.806 -9.025) 9.168 2.229 ( -4.538 -2.620 0.916) 5.320 2.320 ( 7.489 4.324 4.333) 9.673 2.581 ( 7.497 4.328 -3.493) 9.334 2.587 ( 13.775 7.953 -7.459) 17.569 3.858 ( -12.382 -7.149 1.859) 14.418 4.488 ( 1.927 1.112 1.825) 2.877 4.666 ( 1.974 1.140 -0.856) 2.435 9.163 ( -4.065 -2.347 1.776) 5.018 9.311 ( -0.212 -0.123 2.849) 2.859 10.203 ( -1.559 -0.900 -1.922) 2.633 21.438 ( -4.501 -2.599 9.928) 11.206 21.496 ( -5.210 -3.008 -3.901) 7.170 22.848 ( 1.664 0.961 -0.062) 1.922 ======================= Grid point 544 (141/146) ======================= q-point: ( 0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -0.000 -8.162 -1.622) 8.321 1.966 ( -0.000 7.552 -2.442) 7.937 2.062 ( -0.000 12.905 -11.348) 17.185 2.304 ( 0.000 0.462 2.946) 2.982 2.410 ( -0.000 -1.066 -3.548) 3.705 2.455 ( -0.000 1.274 -4.072) 4.266 4.147 ( 0.000 -15.101 6.436) 16.415 4.500 ( -0.000 2.964 -0.479) 3.002 4.561 ( -0.000 9.187 -0.276) 9.192 9.242 ( 0.000 -1.322 2.780) 3.078 9.259 ( 0.000 0.811 3.022) 3.129 10.281 ( -0.000 -0.946 -3.124) 3.264 21.466 ( 0.000 -8.519 7.521) 11.364 21.642 ( 0.000 3.468 3.010) 4.592 22.741 ( 0.000 1.956 1.504) 2.467 ======================= Grid point 545 (142/146) ======================= q-point: (-0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 7.949 -3.579 2.107) 8.969 1.983 ( -0.945 9.433 -4.239) 10.385 2.109 ( 4.460 11.268 -5.846) 13.455 2.321 ( -0.949 -1.236 1.412) 2.103 2.386 ( 1.209 1.243 -1.972) 2.626 2.439 ( 2.196 3.111 -3.162) 4.950 4.076 ( -2.781 -14.406 5.377) 15.626 4.495 ( -1.897 3.783 -0.343) 4.246 4.628 ( 1.060 5.383 -1.934) 5.817 9.242 ( -1.452 -2.164 1.635) 3.076 9.301 ( 0.474 1.132 2.103) 2.435 10.237 ( -0.642 -1.254 -2.004) 2.449 21.479 ( -0.206 -8.177 7.029) 10.785 21.651 ( -3.511 1.278 -0.457) 3.764 22.787 ( 1.747 2.166 0.862) 2.913 ======================= Grid point 546 (143/146) ======================= q-point: (-0.36 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 2.475 1.298 -3.251) 4.288 1.999 ( 0.071 4.677 0.895) 4.762 2.239 ( 5.095 1.119 0.642) 5.255 2.294 ( 0.476 0.554 1.438) 1.612 2.438 ( 5.886 5.866 -2.342) 8.634 2.520 ( 6.009 9.340 -1.669) 11.231 3.916 ( -8.361 -12.930 -0.433) 15.403 4.513 ( 0.744 2.428 0.721) 2.640 4.670 ( 1.454 3.889 0.974) 4.264 9.203 ( -2.682 -3.110 0.650) 4.158 9.335 ( 0.335 0.693 0.988) 1.252 10.197 ( -1.058 -1.247 -0.720) 1.787 21.457 ( -2.886 -7.163 0.434) 7.734 21.583 ( -4.046 -1.409 1.545) 4.554 22.833 ( 1.458 1.458 -0.147) 2.067 ======================= Grid point 556 (144/146) ======================= q-point: (-0.45 -0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.000 0.455 7.319) 7.333 1.995 ( -0.000 5.834 -5.142) 7.776 2.155 ( -0.000 18.489 -3.839) 18.883 2.307 ( 0.000 -3.921 0.718) 3.986 2.404 ( -0.000 1.201 -1.696) 2.078 2.411 ( -0.000 5.193 0.401) 5.208 4.040 ( 0.000 -14.670 5.530) 15.678 4.512 ( -0.000 2.083 -2.240) 3.058 4.643 ( -0.000 5.183 -2.743) 5.864 9.244 ( 0.000 -2.954 0.400) 2.981 9.324 ( 0.000 1.356 0.624) 1.493 10.214 ( -0.000 -1.550 -0.649) 1.681 21.490 ( 0.000 -7.787 6.274) 10.000 21.654 ( -0.000 -0.995 -3.822) 3.949 22.803 ( 0.000 2.428 0.631) 2.509 ======================= Grid point 665 (145/146) ======================= q-point: ( 0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -0.000 0.000 -9.357) 9.357 1.820 ( -0.000 0.000 -2.678) 2.678 1.820 ( -0.000 0.000 -2.678) 2.678 2.333 ( 0.000 -0.000 2.316) 2.316 2.406 ( -0.000 0.000 -1.709) 1.709 2.406 ( -0.000 0.000 -1.709) 1.709 4.378 ( 0.000 -0.000 3.680) 3.680 4.459 ( 0.000 -0.000 0.252) 0.252 4.459 ( -0.000 0.000 0.252) 0.252 9.279 ( 0.000 -0.000 1.730) 1.730 9.279 ( 0.000 -0.000 1.730) 1.730 10.259 ( -0.000 0.000 -1.970) 1.970 21.624 ( 0.000 -0.000 3.188) 3.188 21.624 ( 0.000 -0.000 3.188) 3.188 22.736 ( 0.000 -0.000 0.869) 0.869 ======================= Grid point 666 (146/146) ======================= q-point: (-0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.10e-04 0.00e+00 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 3.084 1.780 -4.087) 5.421 1.834 ( 4.528 2.614 2.458) 5.777 1.900 ( 9.125 5.268 -3.339) 11.053 2.348 ( -0.610 -0.352 0.779) 1.050 2.387 ( -0.256 -0.148 0.267) 0.398 2.389 ( -0.146 -0.084 -1.489) 1.498 4.280 ( -8.854 -5.112 0.247) 10.227 4.463 ( 0.655 0.378 1.502) 1.681 4.550 ( 4.466 2.578 -0.360) 5.169 9.280 ( -1.319 -0.762 0.603) 1.638 9.302 ( 0.901 0.520 0.636) 1.220 10.235 ( -0.788 -0.455 -0.691) 1.142 21.629 ( -1.324 -0.764 3.695) 3.999 21.629 ( -2.774 -1.602 -1.541) 3.555 22.763 ( 1.947 1.124 0.233) 2.261 =================== 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 3/19965 10.0 234.319 234.319 232.447 0.000 -0.000 -0.000 3/19965 20.0 37.463 37.463 31.982 0.000 -0.000 -0.000 3/19965 30.0 17.649 17.649 13.974 0.000 -0.000 -0.000 3/19965 40.0 11.289 11.289 8.690 0.000 -0.000 -0.000 3/19965 50.0 8.246 8.246 6.277 0.000 -0.000 -0.000 3/19965 60.0 6.506 6.506 4.933 0.000 -0.000 -0.000 3/19965 70.0 5.396 5.396 4.090 0.000 -0.000 -0.000 3/19965 80.0 4.633 4.633 3.519 0.000 -0.000 -0.000 3/19965 90.0 4.077 4.077 3.110 0.000 -0.000 -0.000 3/19965 100.0 3.656 3.656 2.803 0.000 -0.000 -0.000 3/19965 110.0 3.325 3.325 2.566 0.000 -0.000 -0.000 3/19965 120.0 3.058 3.058 2.378 0.000 -0.000 -0.000 3/19965 130.0 2.839 2.839 2.226 0.000 -0.000 -0.000 3/19965 140.0 2.655 2.655 2.101 0.000 -0.000 -0.000 3/19965 150.0 2.499 2.499 1.997 0.000 -0.000 -0.000 3/19965 160.0 2.365 2.365 1.909 0.000 -0.000 -0.000 3/19965 170.0 2.248 2.248 1.834 0.000 -0.000 -0.000 3/19965 180.0 2.145 2.145 1.769 0.000 -0.000 -0.000 3/19965 190.0 2.054 2.054 1.711 0.000 -0.000 -0.000 3/19965 200.0 1.972 1.972 1.660 0.000 -0.000 -0.000 3/19965 210.0 1.898 1.898 1.615 0.000 -0.000 -0.000 3/19965 220.0 1.831 1.831 1.573 0.000 -0.000 -0.000 3/19965 230.0 1.769 1.769 1.535 0.000 -0.000 -0.000 3/19965 240.0 1.712 1.712 1.499 0.000 -0.000 -0.000 3/19965 250.0 1.660 1.660 1.466 0.000 -0.000 -0.000 3/19965 260.0 1.611 1.611 1.435 0.000 -0.000 -0.000 3/19965 270.0 1.565 1.565 1.405 0.000 -0.000 -0.000 3/19965 280.0 1.523 1.523 1.377 0.000 -0.000 -0.000 3/19965 290.0 1.482 1.482 1.350 0.000 -0.000 -0.000 3/19965 300.0 1.444 1.444 1.324 0.000 -0.000 -0.000 3/19965 310.0 1.408 1.408 1.300 0.000 -0.000 -0.000 3/19965 320.0 1.374 1.374 1.276 0.000 -0.000 -0.000 3/19965 330.0 1.342 1.342 1.253 0.000 -0.000 -0.000 3/19965 340.0 1.311 1.311 1.230 0.000 -0.000 -0.000 3/19965 350.0 1.281 1.281 1.208 0.000 -0.000 -0.000 3/19965 360.0 1.253 1.253 1.187 0.000 -0.000 -0.000 3/19965 370.0 1.226 1.226 1.167 0.000 -0.000 -0.000 3/19965 380.0 1.200 1.200 1.147 0.000 -0.000 -0.000 3/19965 390.0 1.175 1.175 1.128 0.000 -0.000 -0.000 3/19965 400.0 1.152 1.152 1.109 0.000 -0.000 -0.000 3/19965 410.0 1.129 1.129 1.091 0.000 -0.000 -0.000 3/19965 420.0 1.107 1.107 1.074 0.000 -0.000 -0.000 3/19965 430.0 1.086 1.086 1.056 0.000 -0.000 -0.000 3/19965 440.0 1.065 1.065 1.040 0.000 -0.000 -0.000 3/19965 450.0 1.046 1.046 1.023 0.000 -0.000 -0.000 3/19965 460.0 1.027 1.027 1.007 0.000 -0.000 -0.000 3/19965 470.0 1.008 1.008 0.992 0.000 -0.000 -0.000 3/19965 480.0 0.991 0.991 0.977 0.000 -0.000 -0.000 3/19965 490.0 0.973 0.973 0.962 0.000 -0.000 -0.000 3/19965 500.0 0.957 0.957 0.948 0.000 -0.000 -0.000 3/19965 510.0 0.941 0.941 0.934 0.000 -0.000 -0.000 3/19965 520.0 0.925 0.925 0.920 0.000 -0.000 -0.000 3/19965 530.0 0.910 0.910 0.907 0.000 -0.000 -0.000 3/19965 540.0 0.896 0.896 0.894 0.000 -0.000 -0.000 3/19965 550.0 0.882 0.882 0.882 0.000 -0.000 -0.000 3/19965 560.0 0.868 0.868 0.870 0.000 -0.000 -0.000 3/19965 570.0 0.855 0.855 0.858 0.000 -0.000 -0.000 3/19965 580.0 0.842 0.842 0.846 0.000 -0.000 -0.000 3/19965 590.0 0.829 0.829 0.834 0.000 -0.000 -0.000 3/19965 600.0 0.817 0.817 0.823 0.000 -0.000 -0.000 3/19965 610.0 0.805 0.805 0.813 0.000 -0.000 -0.000 3/19965 620.0 0.794 0.794 0.802 0.000 -0.000 -0.000 3/19965 630.0 0.783 0.783 0.792 0.000 -0.000 -0.000 3/19965 640.0 0.772 0.772 0.781 0.000 -0.000 -0.000 3/19965 650.0 0.761 0.761 0.772 0.000 -0.000 -0.000 3/19965 660.0 0.751 0.751 0.762 0.000 -0.000 -0.000 3/19965 670.0 0.741 0.741 0.753 0.000 -0.000 -0.000 3/19965 680.0 0.731 0.731 0.743 0.000 -0.000 -0.000 3/19965 690.0 0.721 0.721 0.734 0.000 -0.000 -0.000 3/19965 700.0 0.712 0.712 0.725 0.000 -0.000 -0.000 3/19965 710.0 0.703 0.703 0.717 0.000 -0.000 -0.000 3/19965 720.0 0.694 0.694 0.708 0.000 -0.000 -0.000 3/19965 730.0 0.685 0.685 0.700 0.000 -0.000 -0.000 3/19965 740.0 0.677 0.677 0.692 0.000 -0.000 -0.000 3/19965 750.0 0.669 0.669 0.684 0.000 -0.000 -0.000 3/19965 760.0 0.661 0.661 0.676 0.000 -0.000 -0.000 3/19965 770.0 0.653 0.653 0.669 0.000 -0.000 -0.000 3/19965 780.0 0.645 0.645 0.661 0.000 -0.000 -0.000 3/19965 790.0 0.638 0.638 0.654 0.000 -0.000 -0.000 3/19965 800.0 0.630 0.630 0.647 0.000 -0.000 -0.000 3/19965 810.0 0.623 0.623 0.640 0.000 -0.000 -0.000 3/19965 820.0 0.616 0.616 0.633 0.000 -0.000 -0.000 3/19965 830.0 0.609 0.609 0.627 0.000 -0.000 -0.000 3/19965 840.0 0.603 0.603 0.620 0.000 -0.000 -0.000 3/19965 850.0 0.596 0.596 0.614 0.000 -0.000 -0.000 3/19965 860.0 0.589 0.589 0.607 0.000 -0.000 -0.000 3/19965 870.0 0.583 0.583 0.601 0.000 -0.000 -0.000 3/19965 880.0 0.577 0.577 0.595 0.000 -0.000 -0.000 3/19965 890.0 0.571 0.571 0.589 0.000 -0.000 -0.000 3/19965 900.0 0.565 0.565 0.583 0.000 -0.000 -0.000 3/19965 910.0 0.559 0.559 0.578 0.000 -0.000 -0.000 3/19965 920.0 0.554 0.554 0.572 0.000 -0.000 -0.000 3/19965 930.0 0.548 0.548 0.566 0.000 -0.000 -0.000 3/19965 940.0 0.543 0.543 0.561 0.000 -0.000 -0.000 3/19965 950.0 0.537 0.537 0.556 0.000 -0.000 -0.000 3/19965 960.0 0.532 0.532 0.551 0.000 -0.000 -0.000 3/19965 970.0 0.527 0.527 0.545 0.000 -0.000 -0.000 3/19965 980.0 0.522 0.522 0.540 0.000 -0.000 -0.000 3/19965 990.0 0.517 0.517 0.535 0.000 -0.000 -0.000 3/19965 1000.0 0.512 0.512 0.531 0.000 -0.000 -0.000 3/19965 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:06:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|