----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:58:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.531357045000000 6.474926014999999 2.924368885000000 b 3.531357045000000 -6.474926014999999 2.924368885000000 c 3.531357045000000 6.474926014999999 -2.924368885000000 Atomic positions (fractional): *1 K 0.14573580838930 0.34006905640151 0.48580486479082 39.098 2 K 0.85426419161070 0.65993094359849 0.51419513520918 39.098 3 K 0.35426419161070 0.84006905640151 0.19433324801221 39.098 4 K 0.64573580838930 0.15993094359849 0.80566675198779 39.098 *5 Mn 0.25000000000000 0.25000000000000 0.00000000000000 54.938 6 Mn 0.75000000000000 0.75000000000000 0.00000000000000 54.938 *7 Se 0.90054036742350 0.18060145931762 0.08114182674113 78.960 8 Se 0.09945963257650 0.81939854068238 0.91885817325888 78.960 9 Se 0.59945963257650 0.68060145931762 0.28006109189412 78.960 10 Se 0.40054036742350 0.31939854068238 0.71993890810588 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.062714090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.949852029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.848737770000000 Atomic positions (fractional): *1 K 0.34006905640151 0.14573580838930 0.00000000000000 39.098 > 1 2 K 0.15993094359849 0.35426419161070 0.50000000000000 39.098 > 2 3 K 0.84006905640151 0.35426419161070 0.00000000000000 39.098 > 3 4 K 0.65993094359849 0.14573580838930 0.50000000000000 39.098 > 4 5 K 0.84006905640151 0.64573580838930 0.50000000000000 39.098 > 1 6 K 0.65993094359849 0.85426419161070 0.00000000000000 39.098 > 2 7 K 0.34006905640151 0.85426419161070 0.50000000000000 39.098 > 3 8 K 0.15993094359849 0.64573580838930 0.00000000000000 39.098 > 4 *9 Mn 0.00000000000000 0.00000000000000 0.25000000000000 54.938 > 5 10 Mn 0.00000000000000 0.00000000000000 0.75000000000000 54.938 > 6 11 Mn 0.50000000000000 0.50000000000000 0.75000000000000 54.938 > 5 12 Mn 0.50000000000000 0.50000000000000 0.25000000000000 54.938 > 6 *13 Se 0.68060145931762 0.40054036742350 0.50000000000000 78.960 > 7 14 Se 0.81939854068238 0.09945963257650 0.00000000000000 78.960 > 8 15 Se 0.18060145931762 0.09945963257650 0.50000000000000 78.960 > 9 16 Se 0.31939854068238 0.40054036742350 0.00000000000000 78.960 > 10 17 Se 0.18060145931762 0.90054036742350 0.00000000000000 78.960 > 7 18 Se 0.31939854068238 0.59945963257650 0.50000000000000 78.960 > 8 19 Se 0.68060145931762 0.59945963257650 0.00000000000000 78.960 > 9 20 Se 0.81939854068238 0.90054036742350 0.50000000000000 78.960 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.125428180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.949852029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.546213309999999 Atomic positions (fractional): *1 K 0.17003452820076 0.14573580838930 0.00000000000000 39.098 > 1 2 K 0.67003452820076 0.14573580838930 0.00000000000000 39.098 > 1 3 K 0.17003452820076 0.14573580838930 0.33333333333333 39.098 > 1 4 K 0.67003452820076 0.14573580838930 0.33333333333333 39.098 > 1 5 K 0.17003452820076 0.14573580838930 0.66666666666667 39.098 > 1 6 K 0.67003452820076 0.14573580838930 0.66666666666667 39.098 > 1 7 K 0.07996547179924 0.35426419161070 0.16666666666667 39.098 > 2 8 K 0.57996547179924 0.35426419161070 0.16666666666667 39.098 > 2 9 K 0.07996547179924 0.35426419161070 0.50000000000000 39.098 > 2 10 K 0.57996547179924 0.35426419161070 0.50000000000000 39.098 > 2 11 K 0.07996547179924 0.35426419161070 0.83333333333333 39.098 > 2 12 K 0.57996547179924 0.35426419161070 0.83333333333333 39.098 > 2 13 K 0.42003452820076 0.35426419161070 0.00000000000000 39.098 > 3 14 K 0.92003452820076 0.35426419161070 0.00000000000000 39.098 > 3 15 K 0.42003452820076 0.35426419161070 0.33333333333333 39.098 > 3 16 K 0.92003452820076 0.35426419161070 0.33333333333333 39.098 > 3 17 K 0.42003452820076 0.35426419161070 0.66666666666667 39.098 > 3 18 K 0.92003452820076 0.35426419161070 0.66666666666667 39.098 > 3 19 K 0.32996547179924 0.14573580838930 0.16666666666667 39.098 > 4 20 K 0.82996547179924 0.14573580838930 0.16666666666667 39.098 > 4 21 K 0.32996547179924 0.14573580838930 0.50000000000000 39.098 > 4 22 K 0.82996547179924 0.14573580838930 0.50000000000000 39.098 > 4 23 K 0.32996547179924 0.14573580838930 0.83333333333333 39.098 > 4 24 K 0.82996547179924 0.14573580838930 0.83333333333333 39.098 > 4 25 K 0.42003452820076 0.64573580838930 0.16666666666667 39.098 > 1 26 K 0.92003452820076 0.64573580838930 0.16666666666667 39.098 > 1 27 K 0.42003452820076 0.64573580838930 0.50000000000000 39.098 > 1 28 K 0.92003452820076 0.64573580838930 0.50000000000000 39.098 > 1 29 K 0.42003452820076 0.64573580838930 0.83333333333333 39.098 > 1 30 K 0.92003452820076 0.64573580838930 0.83333333333333 39.098 > 1 31 K 0.32996547179924 0.85426419161070 0.00000000000000 39.098 > 2 32 K 0.82996547179924 0.85426419161070 0.00000000000000 39.098 > 2 33 K 0.32996547179924 0.85426419161070 0.33333333333333 39.098 > 2 34 K 0.82996547179924 0.85426419161070 0.33333333333333 39.098 > 2 35 K 0.32996547179924 0.85426419161070 0.66666666666667 39.098 > 2 36 K 0.82996547179924 0.85426419161070 0.66666666666667 39.098 > 2 37 K 0.17003452820076 0.85426419161070 0.16666666666667 39.098 > 3 38 K 0.67003452820076 0.85426419161070 0.16666666666667 39.098 > 3 39 K 0.17003452820076 0.85426419161070 0.50000000000000 39.098 > 3 40 K 0.67003452820076 0.85426419161070 0.50000000000000 39.098 > 3 41 K 0.17003452820076 0.85426419161070 0.83333333333333 39.098 > 3 42 K 0.67003452820076 0.85426419161070 0.83333333333333 39.098 > 3 43 K 0.07996547179924 0.64573580838930 0.00000000000000 39.098 > 4 44 K 0.57996547179924 0.64573580838930 0.00000000000000 39.098 > 4 45 K 0.07996547179924 0.64573580838930 0.33333333333333 39.098 > 4 46 K 0.57996547179924 0.64573580838930 0.33333333333333 39.098 > 4 47 K 0.07996547179924 0.64573580838930 0.66666666666667 39.098 > 4 48 K 0.57996547179924 0.64573580838930 0.66666666666667 39.098 > 4 *49 Mn 0.00000000000000 0.00000000000000 0.08333333333333 54.938 > 5 50 Mn 0.50000000000000 0.00000000000000 0.08333333333333 54.938 > 5 51 Mn 0.00000000000000 0.00000000000000 0.41666666666667 54.938 > 5 52 Mn 0.50000000000000 0.00000000000000 0.41666666666667 54.938 > 5 53 Mn 0.00000000000000 0.00000000000000 0.75000000000000 54.938 > 5 54 Mn 0.50000000000000 0.00000000000000 0.75000000000000 54.938 > 5 55 Mn 0.00000000000000 0.00000000000000 0.25000000000000 54.938 > 6 56 Mn 0.50000000000000 0.00000000000000 0.25000000000000 54.938 > 6 57 Mn 0.00000000000000 0.00000000000000 0.58333333333333 54.938 > 6 58 Mn 0.50000000000000 0.00000000000000 0.58333333333333 54.938 > 6 59 Mn 0.00000000000000 0.00000000000000 0.91666666666667 54.938 > 6 60 Mn 0.50000000000000 0.00000000000000 0.91666666666667 54.938 > 6 61 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 5 62 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 5 63 Mn 0.25000000000000 0.50000000000000 0.58333333333333 54.938 > 5 64 Mn 0.75000000000000 0.50000000000000 0.58333333333333 54.938 > 5 65 Mn 0.25000000000000 0.50000000000000 0.91666666666667 54.938 > 5 66 Mn 0.75000000000000 0.50000000000000 0.91666666666667 54.938 > 5 67 Mn 0.25000000000000 0.50000000000000 0.08333333333333 54.938 > 6 68 Mn 0.75000000000000 0.50000000000000 0.08333333333333 54.938 > 6 69 Mn 0.25000000000000 0.50000000000000 0.41666666666667 54.938 > 6 70 Mn 0.75000000000000 0.50000000000000 0.41666666666667 54.938 > 6 71 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 6 72 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 6 *73 Se 0.34030072965881 0.40054036742350 0.16666666666667 78.960 > 7 74 Se 0.84030072965881 0.40054036742350 0.16666666666667 78.960 > 7 75 Se 0.34030072965881 0.40054036742350 0.50000000000000 78.960 > 7 76 Se 0.84030072965881 0.40054036742350 0.50000000000000 78.960 > 7 77 Se 0.34030072965881 0.40054036742350 0.83333333333333 78.960 > 7 78 Se 0.84030072965881 0.40054036742350 0.83333333333333 78.960 > 7 79 Se 0.40969927034119 0.09945963257650 0.00000000000000 78.960 > 8 80 Se 0.90969927034119 0.09945963257650 0.00000000000000 78.960 > 8 81 Se 0.40969927034119 0.09945963257650 0.33333333333333 78.960 > 8 82 Se 0.90969927034119 0.09945963257650 0.33333333333333 78.960 > 8 83 Se 0.40969927034119 0.09945963257650 0.66666666666667 78.960 > 8 84 Se 0.90969927034119 0.09945963257650 0.66666666666667 78.960 > 8 85 Se 0.09030072965881 0.09945963257650 0.16666666666667 78.960 > 9 86 Se 0.59030072965881 0.09945963257650 0.16666666666667 78.960 > 9 87 Se 0.09030072965881 0.09945963257650 0.50000000000000 78.960 > 9 88 Se 0.59030072965881 0.09945963257650 0.50000000000000 78.960 > 9 89 Se 0.09030072965881 0.09945963257650 0.83333333333333 78.960 > 9 90 Se 0.59030072965881 0.09945963257650 0.83333333333333 78.960 > 9 91 Se 0.15969927034119 0.40054036742350 0.00000000000000 78.960 > 10 92 Se 0.65969927034119 0.40054036742350 0.00000000000000 78.960 > 10 93 Se 0.15969927034119 0.40054036742350 0.33333333333333 78.960 > 10 94 Se 0.65969927034119 0.40054036742350 0.33333333333333 78.960 > 10 95 Se 0.15969927034119 0.40054036742350 0.66666666666667 78.960 > 10 96 Se 0.65969927034119 0.40054036742350 0.66666666666667 78.960 > 10 97 Se 0.09030072965881 0.90054036742350 0.00000000000000 78.960 > 7 98 Se 0.59030072965881 0.90054036742350 0.00000000000000 78.960 > 7 99 Se 0.09030072965881 0.90054036742350 0.33333333333333 78.960 > 7 100 Se 0.59030072965881 0.90054036742350 0.33333333333333 78.960 > 7 101 Se 0.09030072965881 0.90054036742350 0.66666666666667 78.960 > 7 102 Se 0.59030072965881 0.90054036742350 0.66666666666667 78.960 > 7 103 Se 0.15969927034119 0.59945963257650 0.16666666666667 78.960 > 8 104 Se 0.65969927034119 0.59945963257650 0.16666666666667 78.960 > 8 105 Se 0.15969927034119 0.59945963257650 0.50000000000000 78.960 > 8 106 Se 0.65969927034119 0.59945963257650 0.50000000000000 78.960 > 8 107 Se 0.15969927034119 0.59945963257650 0.83333333333333 78.960 > 8 108 Se 0.65969927034119 0.59945963257650 0.83333333333333 78.960 > 8 109 Se 0.34030072965881 0.59945963257650 0.00000000000000 78.960 > 9 110 Se 0.84030072965881 0.59945963257650 0.00000000000000 78.960 > 9 111 Se 0.34030072965881 0.59945963257650 0.33333333333333 78.960 > 9 112 Se 0.84030072965881 0.59945963257650 0.33333333333333 78.960 > 9 113 Se 0.34030072965881 0.59945963257650 0.66666666666667 78.960 > 9 114 Se 0.84030072965881 0.59945963257650 0.66666666666667 78.960 > 9 115 Se 0.40969927034119 0.90054036742350 0.16666666666667 78.960 > 10 116 Se 0.90969927034119 0.90054036742350 0.16666666666667 78.960 > 10 117 Se 0.40969927034119 0.90054036742350 0.50000000000000 78.960 > 10 118 Se 0.90969927034119 0.90054036742350 0.50000000000000 78.960 > 10 119 Se 0.40969927034119 0.90054036742350 0.83333333333333 78.960 > 10 120 Se 0.90969927034119 0.90054036742350 0.83333333333333 78.960 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 46.4502878 0.0000000 0.0000000 0.0000000 61.1830343 0.0000000 0.0000000 0.0000000 28.0473591 -------------------------- Born effective charges -------------------------- 1 K 1.4719629 0.2969822 0.0000000 0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 2 K 1.4719629 0.2969822 0.0000000 0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 3 K 1.4719629 -0.2969822 0.0000000 -0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 4 K 1.4719629 -0.2969822 0.0000000 -0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 5 Mn 3.5846903 0.0000000 0.0000000 0.0000000 3.2649572 0.0000000 0.0000000 0.0000000 0.2245886 6 Mn 3.5846903 0.0000000 0.0000000 0.0000000 3.2649572 0.0000000 0.0000000 0.0000000 0.2245886 7 Se -3.2643081 2.1735700 0.0000000 2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 8 Se -3.2643081 2.1735700 0.0000000 2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 9 Se -3.2643081 -2.1735700 0.0000000 -2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 10 Se -3.2643081 -2.1735700 0.0000000 -2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 ---------------------------------------------------------------------------- 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: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 160 - Time: 0.826 Solver_block: 160 / 160 - Time: 0.554 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.430 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:58:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:58:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.531357045000000 6.474926014999999 2.924368885000000 b 3.531357045000000 -6.474926014999999 2.924368885000000 c 3.531357045000000 6.474926014999999 -2.924368885000000 Atomic positions (fractional): 1 K 0.14573580838930 0.34006905640151 0.48580486479082 39.098 2 K 0.85426419161070 0.65993094359849 0.51419513520918 39.098 3 K 0.35426419161070 0.84006905640151 0.19433324801221 39.098 4 K 0.64573580838930 0.15993094359849 0.80566675198779 39.098 5 Mn 0.25000000000000 0.25000000000000 0.00000000000000 54.938 6 Mn 0.75000000000000 0.75000000000000 0.00000000000000 54.938 7 Se 0.90054036742350 0.18060145931762 0.08114182674113 78.960 8 Se 0.09945963257650 0.81939854068238 0.91885817325888 78.960 9 Se 0.59945963257650 0.68060145931762 0.28006109189412 78.960 10 Se 0.40054036742350 0.31939854068238 0.71993890810588 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.125428180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.949852029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.546213309999999 Atomic positions (fractional): 1 K 0.17003452820076 0.14573580838930 0.00000000000000 39.098 > 1 2 K 0.67003452820076 0.14573580838930 0.00000000000000 39.098 > 1 3 K 0.17003452820076 0.14573580838930 0.33333333333333 39.098 > 1 4 K 0.67003452820076 0.14573580838930 0.33333333333333 39.098 > 1 5 K 0.17003452820076 0.14573580838930 0.66666666666667 39.098 > 1 6 K 0.67003452820076 0.14573580838930 0.66666666666667 39.098 > 1 7 K 0.07996547179924 0.35426419161070 0.16666666666667 39.098 > 7 8 K 0.57996547179924 0.35426419161070 0.16666666666667 39.098 > 7 9 K 0.07996547179924 0.35426419161070 0.50000000000000 39.098 > 7 10 K 0.57996547179924 0.35426419161070 0.50000000000000 39.098 > 7 11 K 0.07996547179924 0.35426419161070 0.83333333333333 39.098 > 7 12 K 0.57996547179924 0.35426419161070 0.83333333333333 39.098 > 7 13 K 0.42003452820076 0.35426419161070 0.00000000000000 39.098 > 13 14 K 0.92003452820076 0.35426419161070 0.00000000000000 39.098 > 13 15 K 0.42003452820076 0.35426419161070 0.33333333333333 39.098 > 13 16 K 0.92003452820076 0.35426419161070 0.33333333333333 39.098 > 13 17 K 0.42003452820076 0.35426419161070 0.66666666666667 39.098 > 13 18 K 0.92003452820076 0.35426419161070 0.66666666666667 39.098 > 13 19 K 0.32996547179924 0.14573580838930 0.16666666666667 39.098 > 19 20 K 0.82996547179924 0.14573580838930 0.16666666666667 39.098 > 19 21 K 0.32996547179924 0.14573580838930 0.50000000000000 39.098 > 19 22 K 0.82996547179924 0.14573580838930 0.50000000000000 39.098 > 19 23 K 0.32996547179924 0.14573580838930 0.83333333333333 39.098 > 19 24 K 0.82996547179924 0.14573580838930 0.83333333333333 39.098 > 19 25 K 0.42003452820076 0.64573580838930 0.16666666666667 39.098 > 1 26 K 0.92003452820076 0.64573580838930 0.16666666666667 39.098 > 1 27 K 0.42003452820076 0.64573580838930 0.50000000000000 39.098 > 1 28 K 0.92003452820076 0.64573580838930 0.50000000000000 39.098 > 1 29 K 0.42003452820076 0.64573580838930 0.83333333333333 39.098 > 1 30 K 0.92003452820076 0.64573580838930 0.83333333333333 39.098 > 1 31 K 0.32996547179924 0.85426419161070 0.00000000000000 39.098 > 7 32 K 0.82996547179924 0.85426419161070 0.00000000000000 39.098 > 7 33 K 0.32996547179924 0.85426419161070 0.33333333333333 39.098 > 7 34 K 0.82996547179924 0.85426419161070 0.33333333333333 39.098 > 7 35 K 0.32996547179924 0.85426419161070 0.66666666666667 39.098 > 7 36 K 0.82996547179924 0.85426419161070 0.66666666666667 39.098 > 7 37 K 0.17003452820076 0.85426419161070 0.16666666666667 39.098 > 13 38 K 0.67003452820076 0.85426419161070 0.16666666666667 39.098 > 13 39 K 0.17003452820076 0.85426419161070 0.50000000000000 39.098 > 13 40 K 0.67003452820076 0.85426419161070 0.50000000000000 39.098 > 13 41 K 0.17003452820076 0.85426419161070 0.83333333333333 39.098 > 13 42 K 0.67003452820076 0.85426419161070 0.83333333333333 39.098 > 13 43 K 0.07996547179924 0.64573580838930 0.00000000000000 39.098 > 19 44 K 0.57996547179924 0.64573580838930 0.00000000000000 39.098 > 19 45 K 0.07996547179924 0.64573580838930 0.33333333333333 39.098 > 19 46 K 0.57996547179924 0.64573580838930 0.33333333333333 39.098 > 19 47 K 0.07996547179924 0.64573580838930 0.66666666666667 39.098 > 19 48 K 0.57996547179924 0.64573580838930 0.66666666666667 39.098 > 19 49 Mn 0.00000000000000 0.00000000000000 0.08333333333333 54.938 > 49 50 Mn 0.50000000000000 0.00000000000000 0.08333333333333 54.938 > 49 51 Mn 0.00000000000000 0.00000000000000 0.41666666666667 54.938 > 49 52 Mn 0.50000000000000 0.00000000000000 0.41666666666667 54.938 > 49 53 Mn 0.00000000000000 0.00000000000000 0.75000000000000 54.938 > 49 54 Mn 0.50000000000000 0.00000000000000 0.75000000000000 54.938 > 49 55 Mn 0.00000000000000 0.00000000000000 0.25000000000000 54.938 > 55 56 Mn 0.50000000000000 0.00000000000000 0.25000000000000 54.938 > 55 57 Mn 0.00000000000000 0.00000000000000 0.58333333333333 54.938 > 55 58 Mn 0.50000000000000 0.00000000000000 0.58333333333333 54.938 > 55 59 Mn 0.00000000000000 0.00000000000000 0.91666666666667 54.938 > 55 60 Mn 0.50000000000000 0.00000000000000 0.91666666666667 54.938 > 55 61 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 49 62 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 49 63 Mn 0.25000000000000 0.50000000000000 0.58333333333333 54.938 > 49 64 Mn 0.75000000000000 0.50000000000000 0.58333333333333 54.938 > 49 65 Mn 0.25000000000000 0.50000000000000 0.91666666666667 54.938 > 49 66 Mn 0.75000000000000 0.50000000000000 0.91666666666667 54.938 > 49 67 Mn 0.25000000000000 0.50000000000000 0.08333333333333 54.938 > 55 68 Mn 0.75000000000000 0.50000000000000 0.08333333333333 54.938 > 55 69 Mn 0.25000000000000 0.50000000000000 0.41666666666667 54.938 > 55 70 Mn 0.75000000000000 0.50000000000000 0.41666666666667 54.938 > 55 71 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 55 72 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 55 73 Se 0.34030072965881 0.40054036742350 0.16666666666667 78.960 > 73 74 Se 0.84030072965881 0.40054036742350 0.16666666666667 78.960 > 73 75 Se 0.34030072965881 0.40054036742350 0.50000000000000 78.960 > 73 76 Se 0.84030072965881 0.40054036742350 0.50000000000000 78.960 > 73 77 Se 0.34030072965881 0.40054036742350 0.83333333333333 78.960 > 73 78 Se 0.84030072965881 0.40054036742350 0.83333333333333 78.960 > 73 79 Se 0.40969927034119 0.09945963257650 0.00000000000000 78.960 > 79 80 Se 0.90969927034119 0.09945963257650 0.00000000000000 78.960 > 79 81 Se 0.40969927034119 0.09945963257650 0.33333333333333 78.960 > 79 82 Se 0.90969927034119 0.09945963257650 0.33333333333333 78.960 > 79 83 Se 0.40969927034119 0.09945963257650 0.66666666666667 78.960 > 79 84 Se 0.90969927034119 0.09945963257650 0.66666666666667 78.960 > 79 85 Se 0.09030072965881 0.09945963257650 0.16666666666667 78.960 > 85 86 Se 0.59030072965881 0.09945963257650 0.16666666666667 78.960 > 85 87 Se 0.09030072965881 0.09945963257650 0.50000000000000 78.960 > 85 88 Se 0.59030072965881 0.09945963257650 0.50000000000000 78.960 > 85 89 Se 0.09030072965881 0.09945963257650 0.83333333333333 78.960 > 85 90 Se 0.59030072965881 0.09945963257650 0.83333333333333 78.960 > 85 91 Se 0.15969927034119 0.40054036742350 0.00000000000000 78.960 > 91 92 Se 0.65969927034119 0.40054036742350 0.00000000000000 78.960 > 91 93 Se 0.15969927034119 0.40054036742350 0.33333333333333 78.960 > 91 94 Se 0.65969927034119 0.40054036742350 0.33333333333333 78.960 > 91 95 Se 0.15969927034119 0.40054036742350 0.66666666666667 78.960 > 91 96 Se 0.65969927034119 0.40054036742350 0.66666666666667 78.960 > 91 97 Se 0.09030072965881 0.90054036742350 0.00000000000000 78.960 > 73 98 Se 0.59030072965881 0.90054036742350 0.00000000000000 78.960 > 73 99 Se 0.09030072965881 0.90054036742350 0.33333333333333 78.960 > 73 100 Se 0.59030072965881 0.90054036742350 0.33333333333333 78.960 > 73 101 Se 0.09030072965881 0.90054036742350 0.66666666666667 78.960 > 73 102 Se 0.59030072965881 0.90054036742350 0.66666666666667 78.960 > 73 103 Se 0.15969927034119 0.59945963257650 0.16666666666667 78.960 > 79 104 Se 0.65969927034119 0.59945963257650 0.16666666666667 78.960 > 79 105 Se 0.15969927034119 0.59945963257650 0.50000000000000 78.960 > 79 106 Se 0.65969927034119 0.59945963257650 0.50000000000000 78.960 > 79 107 Se 0.15969927034119 0.59945963257650 0.83333333333333 78.960 > 79 108 Se 0.65969927034119 0.59945963257650 0.83333333333333 78.960 > 79 109 Se 0.34030072965881 0.59945963257650 0.00000000000000 78.960 > 85 110 Se 0.84030072965881 0.59945963257650 0.00000000000000 78.960 > 85 111 Se 0.34030072965881 0.59945963257650 0.33333333333333 78.960 > 85 112 Se 0.84030072965881 0.59945963257650 0.33333333333333 78.960 > 85 113 Se 0.34030072965881 0.59945963257650 0.66666666666667 78.960 > 85 114 Se 0.84030072965881 0.59945963257650 0.66666666666667 78.960 > 85 115 Se 0.40969927034119 0.90054036742350 0.16666666666667 78.960 > 91 116 Se 0.90969927034119 0.90054036742350 0.16666666666667 78.960 > 91 117 Se 0.40969927034119 0.90054036742350 0.50000000000000 78.960 > 91 118 Se 0.90969927034119 0.90054036742350 0.50000000000000 78.960 > 91 119 Se 0.40969927034119 0.90054036742350 0.83333333333333 78.960 > 91 120 Se 0.90969927034119 0.90054036742350 0.83333333333333 78.960 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 46.4502878 0.0000000 0.0000000 0.0000000 61.1830343 0.0000000 0.0000000 0.0000000 28.0473591 -------------------------- Born effective charges -------------------------- 1 K 1.4719629 0.2969822 0.0000000 0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 2 K 1.4719629 0.2969822 0.0000000 0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 3 K 1.4719629 -0.2969822 0.0000000 -0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 4 K 1.4719629 -0.2969822 0.0000000 -0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 5 Mn 3.5846903 0.0000000 0.0000000 0.0000000 3.2649572 0.0000000 0.0000000 0.0000000 0.2245886 6 Mn 3.5846903 0.0000000 0.0000000 0.0000000 3.2649572 0.0000000 0.0000000 0.0000000 0.2245886 7 Se -3.2643081 2.1735700 0.0000000 2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 8 Se -3.2643081 2.1735700 0.0000000 2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 9 Se -3.2643081 -2.1735700 0.0000000 -2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 10 Se -3.2643081 -2.1735700 0.0000000 -2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:59:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:59:11]------------------------- 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 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.531357045000000 6.474926014999999 2.924368885000000 b 3.531357045000000 -6.474926014999999 2.924368885000000 c 3.531357045000000 6.474926014999999 -2.924368885000000 Atomic positions (fractional): 1 K 0.14573580838930 0.34006905640151 0.48580486479082 39.098 2 K 0.85426419161070 0.65993094359849 0.51419513520918 39.098 3 K 0.35426419161070 0.84006905640151 0.19433324801221 39.098 4 K 0.64573580838930 0.15993094359849 0.80566675198779 39.098 5 Mn 0.25000000000000 0.25000000000000 0.00000000000000 54.938 6 Mn 0.75000000000000 0.75000000000000 0.00000000000000 54.938 7 Se 0.90054036742350 0.18060145931762 0.08114182674113 78.960 8 Se 0.09945963257650 0.81939854068238 0.91885817325888 78.960 9 Se 0.59945963257650 0.68060145931762 0.28006109189412 78.960 10 Se 0.40054036742350 0.31939854068238 0.71993890810588 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.125428180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.949852029999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.546213309999999 Atomic positions (fractional): 1 K 0.17003452820076 0.14573580838930 0.00000000000000 39.098 > 1 2 K 0.67003452820076 0.14573580838930 0.00000000000000 39.098 > 1 3 K 0.17003452820076 0.14573580838930 0.33333333333333 39.098 > 1 4 K 0.67003452820076 0.14573580838930 0.33333333333333 39.098 > 1 5 K 0.17003452820076 0.14573580838930 0.66666666666667 39.098 > 1 6 K 0.67003452820076 0.14573580838930 0.66666666666667 39.098 > 1 7 K 0.07996547179924 0.35426419161070 0.16666666666667 39.098 > 7 8 K 0.57996547179924 0.35426419161070 0.16666666666667 39.098 > 7 9 K 0.07996547179924 0.35426419161070 0.50000000000000 39.098 > 7 10 K 0.57996547179924 0.35426419161070 0.50000000000000 39.098 > 7 11 K 0.07996547179924 0.35426419161070 0.83333333333333 39.098 > 7 12 K 0.57996547179924 0.35426419161070 0.83333333333333 39.098 > 7 13 K 0.42003452820076 0.35426419161070 0.00000000000000 39.098 > 13 14 K 0.92003452820076 0.35426419161070 0.00000000000000 39.098 > 13 15 K 0.42003452820076 0.35426419161070 0.33333333333333 39.098 > 13 16 K 0.92003452820076 0.35426419161070 0.33333333333333 39.098 > 13 17 K 0.42003452820076 0.35426419161070 0.66666666666667 39.098 > 13 18 K 0.92003452820076 0.35426419161070 0.66666666666667 39.098 > 13 19 K 0.32996547179924 0.14573580838930 0.16666666666667 39.098 > 19 20 K 0.82996547179924 0.14573580838930 0.16666666666667 39.098 > 19 21 K 0.32996547179924 0.14573580838930 0.50000000000000 39.098 > 19 22 K 0.82996547179924 0.14573580838930 0.50000000000000 39.098 > 19 23 K 0.32996547179924 0.14573580838930 0.83333333333333 39.098 > 19 24 K 0.82996547179924 0.14573580838930 0.83333333333333 39.098 > 19 25 K 0.42003452820076 0.64573580838930 0.16666666666667 39.098 > 1 26 K 0.92003452820076 0.64573580838930 0.16666666666667 39.098 > 1 27 K 0.42003452820076 0.64573580838930 0.50000000000000 39.098 > 1 28 K 0.92003452820076 0.64573580838930 0.50000000000000 39.098 > 1 29 K 0.42003452820076 0.64573580838930 0.83333333333333 39.098 > 1 30 K 0.92003452820076 0.64573580838930 0.83333333333333 39.098 > 1 31 K 0.32996547179924 0.85426419161070 0.00000000000000 39.098 > 7 32 K 0.82996547179924 0.85426419161070 0.00000000000000 39.098 > 7 33 K 0.32996547179924 0.85426419161070 0.33333333333333 39.098 > 7 34 K 0.82996547179924 0.85426419161070 0.33333333333333 39.098 > 7 35 K 0.32996547179924 0.85426419161070 0.66666666666667 39.098 > 7 36 K 0.82996547179924 0.85426419161070 0.66666666666667 39.098 > 7 37 K 0.17003452820076 0.85426419161070 0.16666666666667 39.098 > 13 38 K 0.67003452820076 0.85426419161070 0.16666666666667 39.098 > 13 39 K 0.17003452820076 0.85426419161070 0.50000000000000 39.098 > 13 40 K 0.67003452820076 0.85426419161070 0.50000000000000 39.098 > 13 41 K 0.17003452820076 0.85426419161070 0.83333333333333 39.098 > 13 42 K 0.67003452820076 0.85426419161070 0.83333333333333 39.098 > 13 43 K 0.07996547179924 0.64573580838930 0.00000000000000 39.098 > 19 44 K 0.57996547179924 0.64573580838930 0.00000000000000 39.098 > 19 45 K 0.07996547179924 0.64573580838930 0.33333333333333 39.098 > 19 46 K 0.57996547179924 0.64573580838930 0.33333333333333 39.098 > 19 47 K 0.07996547179924 0.64573580838930 0.66666666666667 39.098 > 19 48 K 0.57996547179924 0.64573580838930 0.66666666666667 39.098 > 19 49 Mn 0.00000000000000 0.00000000000000 0.08333333333333 54.938 > 49 50 Mn 0.50000000000000 0.00000000000000 0.08333333333333 54.938 > 49 51 Mn 0.00000000000000 0.00000000000000 0.41666666666667 54.938 > 49 52 Mn 0.50000000000000 0.00000000000000 0.41666666666667 54.938 > 49 53 Mn 0.00000000000000 0.00000000000000 0.75000000000000 54.938 > 49 54 Mn 0.50000000000000 0.00000000000000 0.75000000000000 54.938 > 49 55 Mn 0.00000000000000 0.00000000000000 0.25000000000000 54.938 > 55 56 Mn 0.50000000000000 0.00000000000000 0.25000000000000 54.938 > 55 57 Mn 0.00000000000000 0.00000000000000 0.58333333333333 54.938 > 55 58 Mn 0.50000000000000 0.00000000000000 0.58333333333333 54.938 > 55 59 Mn 0.00000000000000 0.00000000000000 0.91666666666667 54.938 > 55 60 Mn 0.50000000000000 0.00000000000000 0.91666666666667 54.938 > 55 61 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 49 62 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 49 63 Mn 0.25000000000000 0.50000000000000 0.58333333333333 54.938 > 49 64 Mn 0.75000000000000 0.50000000000000 0.58333333333333 54.938 > 49 65 Mn 0.25000000000000 0.50000000000000 0.91666666666667 54.938 > 49 66 Mn 0.75000000000000 0.50000000000000 0.91666666666667 54.938 > 49 67 Mn 0.25000000000000 0.50000000000000 0.08333333333333 54.938 > 55 68 Mn 0.75000000000000 0.50000000000000 0.08333333333333 54.938 > 55 69 Mn 0.25000000000000 0.50000000000000 0.41666666666667 54.938 > 55 70 Mn 0.75000000000000 0.50000000000000 0.41666666666667 54.938 > 55 71 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 55 72 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 55 73 Se 0.34030072965881 0.40054036742350 0.16666666666667 78.960 > 73 74 Se 0.84030072965881 0.40054036742350 0.16666666666667 78.960 > 73 75 Se 0.34030072965881 0.40054036742350 0.50000000000000 78.960 > 73 76 Se 0.84030072965881 0.40054036742350 0.50000000000000 78.960 > 73 77 Se 0.34030072965881 0.40054036742350 0.83333333333333 78.960 > 73 78 Se 0.84030072965881 0.40054036742350 0.83333333333333 78.960 > 73 79 Se 0.40969927034119 0.09945963257650 0.00000000000000 78.960 > 79 80 Se 0.90969927034119 0.09945963257650 0.00000000000000 78.960 > 79 81 Se 0.40969927034119 0.09945963257650 0.33333333333333 78.960 > 79 82 Se 0.90969927034119 0.09945963257650 0.33333333333333 78.960 > 79 83 Se 0.40969927034119 0.09945963257650 0.66666666666667 78.960 > 79 84 Se 0.90969927034119 0.09945963257650 0.66666666666667 78.960 > 79 85 Se 0.09030072965881 0.09945963257650 0.16666666666667 78.960 > 85 86 Se 0.59030072965881 0.09945963257650 0.16666666666667 78.960 > 85 87 Se 0.09030072965881 0.09945963257650 0.50000000000000 78.960 > 85 88 Se 0.59030072965881 0.09945963257650 0.50000000000000 78.960 > 85 89 Se 0.09030072965881 0.09945963257650 0.83333333333333 78.960 > 85 90 Se 0.59030072965881 0.09945963257650 0.83333333333333 78.960 > 85 91 Se 0.15969927034119 0.40054036742350 0.00000000000000 78.960 > 91 92 Se 0.65969927034119 0.40054036742350 0.00000000000000 78.960 > 91 93 Se 0.15969927034119 0.40054036742350 0.33333333333333 78.960 > 91 94 Se 0.65969927034119 0.40054036742350 0.33333333333333 78.960 > 91 95 Se 0.15969927034119 0.40054036742350 0.66666666666667 78.960 > 91 96 Se 0.65969927034119 0.40054036742350 0.66666666666667 78.960 > 91 97 Se 0.09030072965881 0.90054036742350 0.00000000000000 78.960 > 73 98 Se 0.59030072965881 0.90054036742350 0.00000000000000 78.960 > 73 99 Se 0.09030072965881 0.90054036742350 0.33333333333333 78.960 > 73 100 Se 0.59030072965881 0.90054036742350 0.33333333333333 78.960 > 73 101 Se 0.09030072965881 0.90054036742350 0.66666666666667 78.960 > 73 102 Se 0.59030072965881 0.90054036742350 0.66666666666667 78.960 > 73 103 Se 0.15969927034119 0.59945963257650 0.16666666666667 78.960 > 79 104 Se 0.65969927034119 0.59945963257650 0.16666666666667 78.960 > 79 105 Se 0.15969927034119 0.59945963257650 0.50000000000000 78.960 > 79 106 Se 0.65969927034119 0.59945963257650 0.50000000000000 78.960 > 79 107 Se 0.15969927034119 0.59945963257650 0.83333333333333 78.960 > 79 108 Se 0.65969927034119 0.59945963257650 0.83333333333333 78.960 > 79 109 Se 0.34030072965881 0.59945963257650 0.00000000000000 78.960 > 85 110 Se 0.84030072965881 0.59945963257650 0.00000000000000 78.960 > 85 111 Se 0.34030072965881 0.59945963257650 0.33333333333333 78.960 > 85 112 Se 0.84030072965881 0.59945963257650 0.33333333333333 78.960 > 85 113 Se 0.34030072965881 0.59945963257650 0.66666666666667 78.960 > 85 114 Se 0.84030072965881 0.59945963257650 0.66666666666667 78.960 > 85 115 Se 0.40969927034119 0.90054036742350 0.16666666666667 78.960 > 91 116 Se 0.90969927034119 0.90054036742350 0.16666666666667 78.960 > 91 117 Se 0.40969927034119 0.90054036742350 0.50000000000000 78.960 > 91 118 Se 0.90969927034119 0.90054036742350 0.50000000000000 78.960 > 91 119 Se 0.40969927034119 0.90054036742350 0.83333333333333 78.960 > 91 120 Se 0.90969927034119 0.90054036742350 0.83333333333333 78.960 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 46.4502878 0.0000000 0.0000000 0.0000000 61.1830343 0.0000000 0.0000000 0.0000000 28.0473591 -------------------------- Born effective charges -------------------------- 1 K 1.4719629 0.2969822 0.0000000 0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 2 K 1.4719629 0.2969822 0.0000000 0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 3 K 1.4719629 -0.2969822 0.0000000 -0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 4 K 1.4719629 -0.2969822 0.0000000 -0.3428354 1.1167307 0.0000000 0.0000000 0.0000000 1.0848287 5 Mn 3.5846903 0.0000000 0.0000000 0.0000000 3.2649572 0.0000000 0.0000000 0.0000000 0.2245886 6 Mn 3.5846903 0.0000000 0.0000000 0.0000000 3.2649572 0.0000000 0.0000000 0.0000000 0.2245886 7 Se -3.2643081 2.1735700 0.0000000 2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 8 Se -3.2643081 2.1735700 0.0000000 2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 9 Se -3.2643081 -2.1735700 0.0000000 -2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 10 Se -3.2643081 -2.1735700 0.0000000 -2.3530526 -2.7492093 0.0000000 0.0000000 0.0000000 -1.1971230 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 1 504 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 9 9 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 299, Lambda: 0.45 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.711 ( 0.000 0.000 0.000) 0.000 7.112 ( 0.000 0.000 0.000) 0.000 7.297 ( 0.000 0.000 0.000) 0.000 8.199 ( 0.000 0.000 0.000) 0.000 8.215 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: (-0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 7.494 -7.473 -14.207) 17.716 0.800 ( 7.932 -18.920 -10.771) 23.171 1.160 ( 14.643 -2.327 -35.058) 38.064 1.353 ( -1.009 12.365 -6.354) 13.939 2.323 ( -3.398 -0.859 0.678) 3.570 2.442 ( -5.076 1.586 2.193) 5.752 2.642 ( 0.860 5.145 4.076) 6.620 2.704 ( -0.951 -4.331 5.192) 6.828 2.860 ( -0.796 -2.103 -1.095) 2.501 2.990 ( -1.431 3.606 -9.478) 10.242 3.115 ( -0.541 1.695 2.996) 3.484 3.218 ( 1.446 -0.851 4.263) 4.581 3.311 ( 6.167 -1.669 -1.163) 6.494 3.627 ( 0.722 -5.929 2.033) 6.309 3.739 ( -7.902 -1.851 -2.703) 8.554 3.914 ( -0.013 5.062 10.513) 11.668 4.082 ( 1.700 1.353 1.265) 2.514 4.174 ( 5.073 1.313 0.415) 5.256 4.253 ( -3.496 0.200 1.436) 3.785 4.293 ( -1.288 -0.815 -4.922) 5.153 4.619 ( 4.459 3.140 -3.712) 6.597 5.106 ( 0.352 -0.993 2.574) 2.781 5.743 ( -0.541 -1.194 -0.881) 1.579 6.457 ( -3.413 5.769 -6.683) 9.465 6.757 ( 8.274 5.933 -14.614) 17.811 7.015 ( 4.979 -3.828 -8.368) 10.463 7.155 ( 0.003 0.177 -5.153) 5.156 7.330 ( -0.195 -0.384 -4.120) 4.142 8.227 ( 0.218 0.076 -2.083) 2.095 8.263 ( 1.727 1.013 -4.086) 4.550 ======================= Grid point 2 (3/100) ======================= q-point: (-0.50 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 4.711 -1.982 -11.068) 12.191 1.200 ( 1.253 8.784 -11.264) 14.339 1.464 ( 4.257 -8.975 -7.501) 12.447 1.832 ( -3.747 -0.583 -19.297) 19.666 2.199 ( -1.411 0.518 0.860) 1.732 2.279 ( -6.106 1.654 -0.217) 6.330 2.599 ( 3.957 6.621 2.188) 8.018 2.732 ( -0.219 -8.604 5.156) 10.033 2.926 ( 0.015 2.512 -1.673) 3.018 2.982 ( 0.513 -6.638 1.062) 6.742 3.038 ( 1.955 0.626 6.237) 6.567 3.188 ( 1.649 3.403 -2.562) 4.567 3.440 ( 2.147 0.487 -0.048) 2.202 3.656 ( -6.441 -2.357 -4.506) 8.206 3.661 ( 3.036 1.247 4.635) 5.680 3.854 ( 2.046 -5.292 -0.966) 5.756 3.961 ( -2.487 3.223 7.227) 8.295 4.068 ( -0.778 0.119 1.610) 1.792 4.261 ( -4.068 1.165 -8.087) 9.127 4.503 ( 7.111 0.515 -4.470) 8.415 4.598 ( -0.504 2.913 3.928) 4.916 5.004 ( 0.415 -0.474 9.669) 9.689 5.838 ( 0.450 -0.938 -5.863) 5.955 6.380 ( -0.866 1.076 2.802) 3.124 7.277 ( 4.656 -0.572 -23.734) 24.194 7.318 ( 1.600 1.084 -13.977) 14.110 7.403 ( 3.880 -0.318 -16.481) 16.935 7.497 ( 0.136 0.202 -15.071) 15.073 8.276 ( -0.040 0.171 -3.106) 3.111 8.380 ( 2.123 0.904 -5.314) 5.794 ======================= Grid point 3 (4/100) ======================= q-point: (-0.76 0.42 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 1.219 3.472 -12.853) 13.370 1.408 ( 5.985 1.944 -6.267) 8.881 1.694 ( -2.942 -3.271 -5.093) 6.730 1.920 ( -6.725 -2.195 -4.407) 8.335 2.201 ( -0.211 -0.218 -0.846) 0.899 2.333 ( 0.762 2.160 8.157) 8.472 2.370 ( 0.120 -4.156 -1.827) 4.541 2.733 ( 0.684 1.360 9.109) 9.235 2.816 ( -0.492 -1.510 7.555) 7.720 2.852 ( 0.444 5.886 1.773) 6.163 3.078 ( 1.070 -2.609 1.259) 3.088 3.409 ( 0.756 -3.180 -8.900) 9.482 3.520 ( 2.889 1.220 -3.490) 4.692 3.621 ( -1.559 0.408 -4.473) 4.755 3.635 ( -2.216 3.406 7.319) 8.371 3.807 ( 1.353 -4.855 -1.818) 5.358 3.958 ( 1.706 1.870 -0.594) 2.600 4.065 ( -4.934 -0.730 -1.146) 5.118 4.365 ( -1.799 0.423 -8.422) 8.622 4.435 ( 1.455 -0.276 4.384) 4.627 4.634 ( 2.629 1.031 0.178) 2.829 4.832 ( 1.840 0.211 10.267) 10.432 5.971 ( 0.034 0.097 -6.372) 6.372 6.288 ( -0.378 0.028 4.370) 4.387 7.575 ( 0.354 -0.166 -13.643) 13.648 7.645 ( -1.656 -0.704 -11.669) 11.807 7.824 ( 0.217 -0.585 -17.074) 17.086 7.868 ( 2.472 0.814 -16.041) 16.250 8.345 ( 0.102 -0.060 -4.464) 4.465 8.486 ( 1.078 0.132 -2.681) 2.892 ======================= Grid point 5 (5/100) ======================= q-point: (-0.01 -0.44 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -2.662 0.000 -7.461) 7.922 1.564 ( 3.677 -0.000 -3.833) 5.311 1.842 ( -5.028 0.000 2.501) 5.616 1.858 ( 2.059 -0.000 -7.563) 7.838 2.104 ( -2.154 0.000 8.202) 8.480 2.173 ( 4.925 -0.000 5.832) 7.633 2.480 ( -1.716 0.000 -0.586) 1.813 2.558 ( 0.761 -0.000 3.226) 3.314 2.753 ( -0.209 0.000 -2.729) 2.737 2.801 ( -2.678 0.000 2.262) 3.506 3.152 ( 2.985 -0.000 -6.126) 6.815 3.300 ( -1.593 -0.000 12.177) 12.280 3.544 ( -2.049 0.000 -4.115) 4.597 3.670 ( 1.522 -0.000 2.237) 2.706 3.788 ( 4.249 -0.000 -9.440) 10.352 3.870 ( -0.707 0.000 0.187) 0.731 3.961 ( -1.487 0.000 1.750) 2.296 3.996 ( 2.069 -0.000 -0.870) 2.245 4.380 ( -4.576 0.000 -7.716) 8.970 4.568 ( 2.184 -0.000 -3.470) 4.100 4.586 ( -0.467 -0.000 4.522) 4.546 4.664 ( -0.752 -0.000 9.914) 9.943 6.088 ( 0.133 0.000 -6.298) 6.299 6.189 ( -0.311 -0.000 5.389) 5.398 7.789 ( -0.662 0.000 -7.842) 7.870 7.800 ( -1.321 0.000 -7.171) 7.292 8.013 ( -2.450 0.000 -5.858) 6.350 8.074 ( 0.707 -0.000 -3.337) 3.411 8.438 ( 0.052 0.000 -4.326) 4.327 8.501 ( -0.215 -0.000 1.857) 1.869 ======================= Grid point 6 (6/100) ======================= q-point: ( 0.74 -0.30 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -3.151 -5.348 7.410) 9.667 1.538 ( 0.956 -3.120 14.452) 14.816 1.779 ( 1.283 2.791 -4.292) 5.278 1.991 ( 1.126 1.058 -6.982) 7.151 2.095 ( 0.522 1.625 -7.841) 8.025 2.159 ( 0.348 2.261 -3.209) 3.941 2.472 ( 1.571 3.049 3.786) 5.109 2.569 ( -1.754 -0.984 -4.635) 5.053 2.695 ( -1.298 -0.330 -1.908) 2.331 2.811 ( -1.486 1.523 -5.782) 6.161 3.106 ( -1.321 -5.024 10.033) 11.298 3.445 ( 2.953 -2.509 -9.338) 10.110 3.484 ( -3.061 1.585 1.086) 3.614 3.594 ( 1.430 3.113 2.146) 4.043 3.787 ( 1.426 -0.140 9.826) 9.930 3.931 ( 2.724 1.560 4.841) 5.770 3.983 ( 0.983 -0.811 2.431) 2.745 4.103 ( 5.636 -0.096 -7.124) 9.084 4.381 ( -4.920 1.629 5.914) 7.863 4.494 ( -4.278 -0.956 -11.889) 12.672 4.541 ( 0.767 -1.160 3.152) 3.445 4.589 ( -4.180 -0.927 -0.635) 4.328 6.077 ( -0.587 -0.331 5.886) 5.924 6.211 ( 0.773 0.402 -5.683) 5.750 7.782 ( -0.837 0.190 8.219) 8.264 7.824 ( -0.201 0.182 3.423) 3.434 8.009 ( -2.046 -0.919 2.850) 3.627 8.026 ( -1.188 1.710 6.448) 6.775 8.431 ( -0.222 -0.144 4.267) 4.276 8.482 ( -0.971 -0.148 -0.618) 1.160 ======================= Grid point 7 (7/100) ======================= q-point: ( 0.49 -0.15 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -1.795 -0.231 12.661) 12.790 1.468 ( 2.191 -8.799 12.416) 15.375 1.549 ( -2.835 11.296 10.036) 15.374 2.146 ( 4.980 1.647 -8.750) 10.202 2.247 ( 1.486 -3.918 5.897) 7.234 2.308 ( 2.581 -0.474 -7.756) 8.188 2.482 ( 1.228 0.456 -9.238) 9.331 2.585 ( -4.417 -0.173 1.299) 4.608 2.782 ( 0.143 3.106 -9.138) 9.652 2.860 ( -3.494 4.777 -7.648) 9.670 3.001 ( -0.793 -4.605 6.771) 8.227 3.281 ( -3.028 -1.158 6.687) 7.432 3.454 ( 0.401 0.614 5.544) 5.593 3.549 ( -3.450 1.963 3.313) 5.171 3.830 ( 2.735 -2.723 -9.258) 10.030 3.894 ( 2.443 4.603 5.591) 7.643 3.945 ( 5.595 -0.190 4.248) 7.027 4.105 ( 0.708 -0.903 3.508) 3.691 4.370 ( -3.486 -0.680 3.883) 5.263 4.435 ( -2.594 -0.205 -0.324) 2.623 4.598 ( 1.313 -2.944 -1.102) 3.407 4.728 ( -2.439 -0.718 -15.828) 16.031 5.943 ( -0.742 0.408 6.826) 6.878 6.322 ( 0.816 0.110 -5.467) 5.529 7.526 ( -1.169 0.679 13.254) 13.322 7.592 ( -0.822 6.357 14.131) 15.517 7.743 ( -1.942 -1.870 21.229) 21.400 7.773 ( -2.151 -0.229 14.876) 15.032 8.354 ( 0.204 -0.409 4.405) 4.429 8.433 ( -1.358 -0.906 3.810) 4.145 ======================= Grid point 8 (8/100) ======================= q-point: ( 0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.000 23.146 12.529) 26.320 0.920 ( 0.000 1.348 18.505) 18.554 1.544 ( -0.000 -12.877 11.045) 16.965 1.829 ( 0.000 -0.034 40.253) 40.253 2.366 ( 0.000 2.598 0.696) 2.690 2.393 ( -0.000 -2.056 -5.294) 5.679 2.563 ( -0.000 -7.663 -3.260) 8.328 2.586 ( 0.000 6.680 -8.260) 10.624 2.842 ( 0.000 6.623 -3.701) 7.587 2.973 ( -0.000 -0.339 -13.807) 13.811 3.065 ( -0.000 0.113 -6.584) 6.585 3.258 ( -0.000 -7.902 4.159) 8.930 3.260 ( 0.000 0.855 10.247) 10.283 3.588 ( 0.000 2.791 -1.712) 3.274 3.686 ( 0.000 5.126 -5.671) 7.644 4.007 ( -0.000 -2.037 -3.958) 4.452 4.016 ( 0.000 1.378 5.272) 5.449 4.088 ( 0.000 -1.027 6.320) 6.403 4.207 ( -0.000 -1.597 -4.778) 5.038 4.428 ( 0.000 -0.669 2.824) 2.902 4.653 ( 0.000 -2.493 3.391) 4.208 4.983 ( -0.000 0.151 -10.780) 10.781 5.794 ( 0.000 1.119 5.128) 5.249 6.477 ( -0.000 -2.590 -7.180) 7.632 7.157 ( 0.000 9.613 11.776) 15.201 7.166 ( 0.000 -4.849 32.409) 32.770 7.307 ( 0.000 -1.079 12.792) 12.837 7.494 ( 0.000 0.901 12.618) 12.650 8.284 ( 0.000 -0.256 3.762) 3.771 8.342 ( 0.000 -1.091 5.669) 5.773 ======================= Grid point 9 (9/100) ======================= q-point: (-0.02 0.13 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 11.675 -0.000 12.201) 16.887 0.640 ( 13.453 -0.000 16.731) 21.469 1.140 ( 15.091 -0.000 37.658) 40.569 1.488 ( -2.235 0.000 6.391) 6.771 2.308 ( -1.876 0.000 -0.009) 1.876 2.475 ( -6.415 0.000 -3.795) 7.453 2.607 ( -3.078 0.000 -5.640) 6.425 2.753 ( 0.430 0.000 -3.854) 3.878 2.816 ( -0.189 0.000 -2.429) 2.437 3.024 ( 1.683 -0.000 10.679) 10.811 3.155 ( -0.684 0.000 -4.432) 4.485 3.206 ( 1.137 -0.000 -4.647) 4.784 3.310 ( 4.099 -0.000 6.478) 7.666 3.537 ( 2.981 -0.000 -4.760) 5.616 3.724 ( -9.732 0.000 3.101) 10.214 3.991 ( -0.617 0.000 -13.071) 13.086 4.102 ( 0.343 0.000 -2.982) 3.002 4.176 ( 8.221 -0.000 2.121) 8.490 4.244 ( -1.128 0.000 -1.034) 1.530 4.286 ( -4.040 0.000 4.281) 5.887 4.657 ( 3.666 -0.000 3.913) 5.362 5.094 ( 0.038 0.000 -2.417) 2.417 5.730 ( -0.500 0.000 0.843) 0.980 6.519 ( -5.410 0.000 2.105) 5.805 6.786 ( 1.595 -0.000 13.317) 13.412 7.001 ( 15.362 -0.000 9.367) 17.993 7.157 ( -0.039 -0.000 5.201) 5.202 7.324 ( -0.047 -0.000 3.720) 3.721 8.228 ( 0.067 -0.000 2.289) 2.290 8.273 ( 1.509 -0.000 4.057) 4.328 ======================= Grid point 10 (10/100) ======================= q-point: (-0.27 0.27 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 3.882 -12.439 0.000) 13.031 0.877 ( 16.833 -2.272 0.000) 16.986 1.230 ( 11.319 5.536 0.000) 12.601 1.325 ( 9.213 -0.038 0.000) 9.213 2.235 ( -5.024 0.355 -0.000) 5.037 2.291 ( -9.455 0.540 -0.000) 9.470 2.662 ( -2.051 -6.225 0.000) 6.554 2.737 ( -5.600 0.890 -0.000) 5.671 2.819 ( 2.407 6.827 -0.000) 7.239 2.927 ( 5.663 0.904 0.000) 5.735 3.143 ( -0.072 2.759 -0.000) 2.760 3.292 ( 1.385 -0.717 0.000) 1.559 3.415 ( 5.870 -5.624 0.000) 8.129 3.468 ( -10.696 -0.974 -0.000) 10.741 3.769 ( 4.763 -4.999 0.000) 6.905 3.915 ( -5.859 1.279 -0.000) 5.997 4.098 ( -1.652 5.689 -0.000) 5.924 4.174 ( -5.027 -0.153 -0.000) 5.029 4.227 ( 0.495 3.436 -0.000) 3.472 4.339 ( 6.422 -1.111 0.000) 6.517 4.697 ( 5.188 1.388 0.000) 5.371 5.146 ( 1.432 -1.408 0.000) 2.008 5.705 ( -1.848 -0.930 -0.000) 2.069 6.373 ( 2.363 3.399 0.000) 4.139 6.691 ( 1.366 -1.091 0.000) 1.749 7.059 ( 4.632 6.276 0.000) 7.800 7.099 ( -0.378 0.136 -0.000) 0.402 7.294 ( -0.110 -0.054 -0.000) 0.123 8.219 ( 0.641 -0.186 0.000) 0.667 8.261 ( 1.876 0.689 0.000) 1.999 ======================= Grid point 11 (11/100) ======================= q-point: (-0.52 0.41 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.277 1.579 -8.407) 8.559 1.206 ( 6.269 -1.026 -5.297) 8.271 1.346 ( 2.501 -1.258 -14.375) 14.645 1.556 ( 0.413 0.901 -0.253) 1.023 2.143 ( -2.081 2.163 -0.720) 3.086 2.177 ( -2.620 -2.246 -0.395) 3.473 2.709 ( 2.880 5.181 0.970) 6.006 2.749 ( -1.513 -0.284 -7.410) 7.568 2.796 ( -1.071 -6.178 -1.034) 6.355 3.030 ( 3.963 -2.843 0.300) 4.887 3.077 ( -1.384 3.354 1.255) 3.839 3.283 ( 1.484 1.488 1.171) 2.406 3.352 ( -5.940 -2.237 -2.451) 6.804 3.596 ( 1.212 -1.528 3.739) 4.217 3.814 ( 4.039 -0.324 1.961) 4.502 3.916 ( 1.723 -2.892 1.030) 3.521 3.947 ( -5.913 2.470 -0.313) 6.415 4.033 ( -2.490 2.936 -2.548) 4.617 4.156 ( 0.747 0.205 4.783) 4.845 4.511 ( 2.855 0.105 -5.758) 6.427 4.708 ( 1.331 0.578 4.673) 4.893 5.140 ( -0.038 -0.506 5.228) 5.252 5.734 ( -0.502 -0.406 -4.543) 4.588 6.429 ( 1.575 0.013 1.938) 2.497 6.910 ( 1.376 -0.258 -18.990) 19.042 7.127 ( 2.056 2.784 -13.163) 13.610 7.160 ( 0.530 0.630 -8.800) 8.838 7.332 ( -0.031 -0.160 -4.320) 4.323 8.240 ( 0.164 -0.042 -1.015) 1.029 8.321 ( 0.981 0.353 -3.979) 4.113 ======================= Grid point 12 (12/100) ======================= q-point: ( 0.23 -0.45 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -0.690 4.228 -12.282) 13.008 1.369 ( -4.995 -1.403 -4.481) 6.855 1.504 ( -4.105 -1.265 -7.053) 8.258 1.695 ( 5.565 0.695 -12.343) 13.557 2.179 ( 3.955 -0.667 -2.638) 4.800 2.290 ( -0.536 -6.665 -3.926) 7.754 2.513 ( 1.816 8.651 4.995) 10.153 2.800 ( -3.067 2.398 0.906) 3.997 2.879 ( -1.699 -1.978 5.792) 6.351 3.013 ( -1.498 -2.136 -6.618) 7.114 3.071 ( -0.732 0.486 10.649) 10.685 3.296 ( 0.638 -4.522 -3.860) 5.980 3.436 ( 1.837 -0.446 -7.876) 8.100 3.543 ( 0.390 2.588 -2.078) 3.342 3.688 ( -2.833 3.578 5.809) 7.387 3.872 ( -4.908 0.659 -1.403) 5.147 3.938 ( 4.666 -1.942 3.182) 5.973 4.049 ( 0.237 0.387 6.155) 6.172 4.215 ( 2.660 -1.444 -7.348) 7.947 4.598 ( -0.553 -0.314 0.415) 0.759 4.624 ( 0.395 -0.572 2.133) 2.243 5.001 ( -0.506 0.351 7.705) 7.730 5.835 ( -0.732 0.556 -6.670) 6.733 6.377 ( 0.847 -0.215 3.972) 4.067 7.299 ( -3.336 0.477 -17.790) 18.106 7.335 ( -1.133 0.734 -13.458) 13.526 7.476 ( -0.027 -0.472 -13.952) 13.960 7.545 ( 0.482 -0.869 -20.271) 20.296 8.278 ( 0.113 -0.209 -2.880) 2.889 8.418 ( -0.401 -0.208 -5.013) 5.033 ======================= Grid point 13 (13/100) ======================= q-point: (-0.02 -0.31 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -6.830 0.000 -13.034) 14.715 1.362 ( -5.422 0.000 -11.613) 12.816 1.768 ( 4.769 -0.000 -9.597) 10.717 1.954 ( 7.926 -0.000 1.471) 8.061 2.257 ( 2.232 -0.000 7.122) 7.464 2.308 ( -0.708 0.000 3.682) 3.749 2.519 ( 2.270 -0.000 -1.694) 2.833 2.615 ( -0.730 0.000 3.193) 3.276 2.748 ( -4.455 0.000 3.329) 5.562 2.785 ( -2.809 0.000 10.196) 10.576 3.110 ( -0.745 0.000 -5.456) 5.506 3.403 ( -3.319 0.000 3.081) 4.529 3.486 ( -0.763 0.000 -3.014) 3.109 3.592 ( -3.040 0.000 -2.025) 3.652 3.729 ( 8.288 -0.000 -7.950) 11.484 3.790 ( -4.742 0.000 -6.869) 8.347 3.918 ( -0.444 -0.000 3.702) 3.729 4.039 ( 4.644 -0.000 0.065) 4.644 4.350 ( 3.020 -0.000 0.589) 3.076 4.573 ( -5.651 0.000 -1.700) 5.901 4.614 ( 3.336 -0.000 2.738) 4.316 4.806 ( -2.687 0.000 10.633) 10.967 5.945 ( -0.831 0.000 -7.794) 7.838 6.305 ( 0.961 -0.000 6.489) 6.560 7.487 ( -5.015 0.000 -16.561) 17.303 7.549 ( -1.584 0.000 -12.975) 13.071 7.774 ( -1.607 0.000 -14.077) 14.168 7.887 ( -2.018 0.000 -15.911) 16.038 8.358 ( 0.299 0.000 -4.319) 4.329 8.479 ( -1.213 0.000 -2.667) 2.930 ======================= Grid point 14 (14/100) ======================= q-point: (-0.28 -0.17 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -0.953 -9.495 -10.070) 13.873 1.547 ( -3.238 -1.146 -13.872) 14.291 1.849 ( 2.418 1.055 13.897) 14.145 1.937 ( 3.469 4.834 -2.704) 6.536 2.029 ( -1.351 0.167 7.622) 7.742 2.314 ( 1.831 3.949 11.710) 12.493 2.440 ( 1.470 0.494 -6.428) 6.612 2.551 ( -1.272 0.397 2.874) 3.168 2.652 ( -3.421 -2.319 1.588) 4.428 2.691 ( -2.099 -0.011 -0.371) 2.132 3.262 ( -1.391 -2.991 6.083) 6.920 3.323 ( 4.009 1.590 -11.269) 12.066 3.479 ( -1.016 1.001 -0.283) 1.454 3.638 ( -0.951 -2.456 -3.698) 4.540 3.818 ( -1.726 3.835 -4.961) 6.504 3.908 ( 0.096 -1.808 -1.648) 2.448 4.066 ( 6.722 -0.433 -8.420) 10.782 4.152 ( 3.809 -1.188 0.446) 4.015 4.343 ( 2.303 1.225 3.183) 4.116 4.434 ( -4.967 0.228 10.754) 11.848 4.512 ( -5.739 0.495 0.327) 5.769 4.574 ( -1.255 0.364 4.465) 4.652 6.089 ( -0.026 0.490 -7.915) 7.930 6.188 ( -0.037 -0.773 6.789) 6.833 7.736 ( -1.440 -0.620 -9.049) 9.184 7.775 ( -0.537 -2.334 -11.750) 11.991 7.899 ( -2.380 -0.893 -4.484) 5.154 8.051 ( -0.627 1.612 -4.369) 4.699 8.434 ( -0.115 0.049 -3.076) 3.078 8.473 ( -0.671 0.173 0.742) 1.016 ======================= Grid point 15 (15/100) ======================= q-point: ( 0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 0.000 -3.241 14.887) 15.236 1.680 ( 0.000 14.221 2.955) 14.525 1.733 ( -0.000 -11.998 10.564) 15.986 1.906 ( -0.000 4.044 -15.327) 15.851 2.115 ( -0.000 5.236 -7.345) 9.020 2.161 ( -0.000 -10.723 -9.082) 14.052 2.483 ( 0.000 -0.038 2.420) 2.420 2.555 ( -0.000 3.246 -4.215) 5.320 2.650 ( -0.000 -1.234 -1.945) 2.304 2.685 ( 0.000 3.890 -4.570) 6.002 3.229 ( -0.000 -8.433 10.577) 13.528 3.318 ( 0.000 4.078 0.172) 4.081 3.531 ( 0.000 4.002 5.444) 6.757 3.677 ( -0.000 -3.106 -9.163) 9.675 3.737 ( 0.000 1.792 15.962) 16.063 3.960 ( 0.000 2.842 -3.178) 4.263 4.121 ( 0.000 -2.296 6.316) 6.720 4.210 ( 0.000 -0.452 1.826) 1.881 4.364 ( -0.000 -0.504 -3.845) 3.878 4.372 ( -0.000 0.534 -12.018) 12.030 4.421 ( 0.000 -0.487 5.949) 5.969 4.538 ( -0.000 -1.385 -6.065) 6.221 6.073 ( 0.000 -0.857 7.409) 7.458 6.210 ( -0.000 1.275 -6.878) 6.995 7.736 ( 0.000 0.875 9.248) 9.289 7.809 ( 0.000 0.625 4.109) 4.157 7.916 ( 0.000 3.849 8.796) 9.602 8.003 ( 0.000 -2.305 3.519) 4.206 8.431 ( 0.000 -0.216 3.094) 3.101 8.460 ( -0.000 -0.341 0.235) 0.414 ======================= Grid point 16 (16/100) ======================= q-point: ( 0.22 0.11 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 1.714 10.374 14.120) 17.604 1.295 ( 5.487 4.713 13.139) 14.998 1.732 ( -3.045 -11.520 11.246) 16.384 2.131 ( -6.884 0.433 -9.367) 11.633 2.272 ( -1.548 -0.723 2.793) 3.274 2.343 ( -2.817 0.396 -7.828) 8.329 2.493 ( -0.526 -1.615 -4.791) 5.083 2.597 ( 6.443 -2.175 0.932) 6.864 2.716 ( 1.759 5.261 -7.177) 9.071 2.752 ( 1.768 3.833 -6.912) 8.099 3.075 ( 0.300 -2.601 10.016) 10.353 3.317 ( 2.280 -2.331 0.283) 3.272 3.458 ( 0.720 -0.849 4.283) 4.425 3.518 ( 3.865 1.243 -0.071) 4.061 3.791 ( 0.771 5.230 8.766) 10.237 3.880 ( -2.866 -2.403 -4.986) 6.233 3.939 ( -7.499 0.678 3.965) 8.510 4.124 ( -2.685 -0.529 0.520) 2.786 4.391 ( 1.395 -1.485 2.470) 3.202 4.434 ( 4.465 0.284 1.938) 4.875 4.645 ( -1.379 -1.793 -2.733) 3.548 4.741 ( 2.688 -0.520 -15.068) 15.315 5.935 ( 0.656 0.385 7.978) 8.014 6.322 ( -0.789 -0.114 -7.199) 7.243 7.459 ( 2.373 5.699 17.222) 18.295 7.520 ( 1.600 0.587 12.776) 12.889 7.750 ( 0.885 0.280 12.627) 12.661 7.809 ( 2.924 -2.106 20.447) 20.762 8.360 ( -0.198 -0.231 4.312) 4.323 8.448 ( 1.164 -0.613 3.314) 3.565 ======================= Grid point 17 (17/100) ======================= q-point: (-0.03 0.25 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 8.932 -0.000 14.464) 17.000 1.149 ( 10.573 -0.000 10.769) 15.092 1.583 ( -3.354 0.000 9.245) 9.835 1.815 ( -5.040 0.000 16.012) 16.787 2.309 ( -6.481 0.000 -0.128) 6.482 2.336 ( 2.500 -0.000 6.612) 7.069 2.449 ( -1.981 0.000 -4.538) 4.951 2.686 ( 1.355 -0.000 -4.423) 4.626 2.842 ( 4.724 -0.000 -1.247) 4.886 3.031 ( 1.556 0.000 -11.462) 11.567 3.047 ( -0.190 0.000 -2.192) 2.200 3.314 ( 3.117 -0.000 8.727) 9.267 3.497 ( 1.088 -0.000 -1.833) 2.132 3.524 ( 0.377 -0.000 7.761) 7.770 3.620 ( -5.960 0.000 2.423) 6.433 3.781 ( 3.313 -0.000 -7.191) 7.918 4.025 ( 1.141 0.000 -6.877) 6.971 4.078 ( -5.506 0.000 -3.361) 6.451 4.296 ( -3.898 0.000 5.210) 6.507 4.494 ( 8.079 -0.000 5.991) 10.058 4.684 ( -1.891 0.000 -3.377) 3.870 4.987 ( 0.246 0.000 -7.973) 7.977 5.807 ( 1.002 -0.000 6.292) 6.371 6.415 ( -2.386 0.000 -4.374) 4.983 7.173 ( 5.723 -0.000 17.410) 18.326 7.315 ( 0.836 -0.000 10.823) 10.855 7.480 ( 0.029 -0.000 13.573) 13.573 7.523 ( 5.013 -0.000 20.101) 20.717 8.283 ( -0.120 -0.000 3.354) 3.356 8.400 ( 1.523 -0.000 5.139) 5.360 ======================= Grid point 18 (18/100) ======================= q-point: (-0.28 0.39 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 1.013 -6.498 10.291) 12.213 1.261 ( 9.562 2.011 8.301) 12.821 1.349 ( 1.396 3.246 9.170) 9.827 1.539 ( -1.596 -1.742 0.315) 2.384 2.139 ( -4.724 -0.031 1.289) 4.897 2.216 ( 0.310 2.617 3.011) 4.002 2.596 ( -1.134 -6.790 -3.389) 7.673 2.759 ( 0.806 -0.184 10.612) 10.644 2.845 ( 2.058 1.411 -2.215) 3.337 3.023 ( 2.080 4.981 -2.987) 6.169 3.154 ( 0.454 3.357 0.456) 3.418 3.295 ( 0.856 -1.164 -1.693) 2.226 3.318 ( -4.692 -0.389 4.177) 6.294 3.521 ( 2.737 -5.119 -0.261) 5.811 3.806 ( 3.414 -2.071 -4.971) 6.376 3.849 ( 1.678 -1.358 0.549) 2.227 3.997 ( -7.196 1.779 -2.137) 7.715 4.102 ( -3.081 3.213 3.098) 5.423 4.176 ( 0.360 1.649 -5.615) 5.863 4.500 ( 2.726 -0.936 5.846) 6.518 4.726 ( 0.301 1.043 -4.167) 4.306 5.125 ( 0.766 -0.933 -4.931) 5.076 5.725 ( 0.178 -0.497 4.464) 4.495 6.427 ( 0.691 -0.122 -1.092) 1.298 6.909 ( 2.708 -0.013 17.992) 18.195 7.152 ( -0.288 0.224 6.624) 6.634 7.194 ( -2.942 2.210 13.668) 14.155 7.329 ( 0.215 -0.130 4.160) 4.167 8.240 ( 0.227 0.067 1.169) 1.193 8.327 ( 0.412 0.215 3.948) 3.975 ======================= Grid point 19 (19/100) ======================= q-point: ( 0.46 -0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -0.888 -0.898 -0.000) 1.263 1.161 ( -6.459 1.096 -0.000) 6.551 1.164 ( -0.280 0.244 -0.000) 0.371 1.577 ( -6.366 -1.443 -0.000) 6.528 2.137 ( 1.011 -2.393 0.000) 2.597 2.182 ( 4.763 3.726 0.000) 6.047 2.622 ( 3.040 -0.500 0.000) 3.081 2.720 ( -2.550 -4.173 0.000) 4.890 2.815 ( 1.254 5.917 -0.000) 6.049 3.031 ( -5.932 -1.111 -0.000) 6.035 3.093 ( 1.158 -0.018 0.000) 1.158 3.297 ( 7.569 1.043 0.000) 7.641 3.314 ( -0.474 -0.167 -0.000) 0.502 3.656 ( -4.588 4.378 -0.000) 6.342 3.815 ( 1.982 -0.374 0.000) 2.017 3.898 ( 2.958 -5.785 0.000) 6.498 3.939 ( -2.844 3.176 -0.000) 4.263 4.055 ( 3.499 -2.090 0.000) 4.076 4.208 ( -0.741 -0.338 -0.000) 0.814 4.442 ( -2.387 0.032 -0.000) 2.387 4.753 ( -2.149 -0.403 -0.000) 2.186 5.192 ( -0.527 0.468 -0.000) 0.705 5.688 ( 1.144 0.456 0.000) 1.232 6.444 ( -3.907 0.704 -0.000) 3.970 6.716 ( -1.099 -0.415 -0.000) 1.175 6.979 ( -1.326 -4.411 0.000) 4.606 7.092 ( 0.126 -0.068 0.000) 0.144 7.294 ( 0.064 0.029 0.000) 0.070 8.232 ( -0.227 0.094 -0.000) 0.245 8.280 ( -1.014 -0.371 -0.000) 1.080 ======================= Grid point 20 (20/100) ======================= q-point: ( 0.21 -0.32 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -6.556 9.709 -9.268) 14.938 1.015 ( -12.759 4.956 -10.576) 17.298 1.336 ( 0.124 -8.490 -6.081) 10.443 1.448 ( -10.936 1.113 -17.046) 20.282 2.244 ( 3.357 -1.183 -0.683) 3.625 2.287 ( 8.807 -0.821 -0.174) 8.847 2.629 ( 1.912 7.034 3.284) 7.995 2.724 ( -2.491 -2.810 1.485) 4.038 2.843 ( 1.183 1.132 -2.837) 3.275 2.981 ( -1.286 -6.093 -3.050) 6.934 3.128 ( -1.309 -1.809 0.843) 2.387 3.256 ( -2.037 0.643 3.561) 4.153 3.420 ( -3.073 2.667 -0.874) 4.161 3.504 ( 7.435 2.361 -3.696) 8.632 3.734 ( -3.382 5.833 3.303) 7.508 3.869 ( 2.892 -3.274 4.840) 6.519 4.125 ( -1.330 -2.874 1.397) 3.461 4.134 ( 5.395 -0.767 3.403) 6.424 4.186 ( 2.713 -2.455 -0.507) 3.694 4.395 ( -7.133 1.195 -5.048) 8.820 4.694 ( -2.746 -2.020 0.728) 3.486 5.113 ( -0.407 1.308 3.801) 4.040 5.730 ( 0.580 0.971 -2.888) 3.102 6.419 ( 0.415 -2.067 -2.358) 3.163 6.856 ( -2.798 1.161 -16.475) 16.751 7.150 ( -2.952 -3.218 -8.552) 9.602 7.160 ( -3.177 -2.221 -8.260) 9.124 7.327 ( 0.010 0.288 -3.993) 4.004 8.233 ( -0.397 -0.041 -1.591) 1.640 8.302 ( -1.826 -0.612 -3.993) 4.433 ======================= Grid point 21 (21/100) ======================= q-point: (-0.04 -0.18 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -8.491 0.000 -17.190) 19.173 0.972 ( -6.411 0.000 -16.797) 17.979 1.653 ( 2.934 -0.000 -10.404) 10.810 1.851 ( -1.033 0.000 -33.027) 33.044 2.317 ( 0.515 -0.000 -0.776) 0.931 2.421 ( 3.851 -0.000 2.526) 4.606 2.475 ( 0.259 -0.000 6.828) 6.832 2.679 ( 0.775 -0.000 3.743) 3.822 2.759 ( -3.117 0.000 3.809) 4.922 2.993 ( -2.026 -0.000 14.611) 14.751 3.057 ( 0.840 -0.000 4.045) 4.131 3.265 ( -1.590 0.000 -11.076) 11.190 3.443 ( -2.648 0.000 4.756) 5.444 3.495 ( -2.183 0.000 -11.905) 12.103 3.711 ( -3.833 0.000 14.399) 14.900 3.807 ( 10.787 -0.000 -5.789) 12.243 4.022 ( 0.979 -0.000 5.297) 5.387 4.173 ( 3.536 -0.000 3.225) 4.786 4.293 ( -11.226 0.000 -6.724) 13.086 4.383 ( 4.493 -0.000 -4.324) 6.236 4.698 ( -0.595 0.000 -0.125) 0.608 4.983 ( -0.181 -0.000 9.512) 9.514 5.790 ( -0.662 0.000 -5.666) 5.704 6.472 ( 2.925 -0.000 6.498) 7.126 7.076 ( -3.589 0.000 -15.712) 16.116 7.287 ( -2.780 0.000 -11.463) 11.795 7.381 ( -7.167 0.000 -24.149) 25.190 7.480 ( -0.022 0.000 -12.973) 12.973 8.286 ( 0.121 0.000 -3.665) 3.667 8.368 ( -1.367 0.000 -5.386) 5.557 ======================= Grid point 22 (22/100) ======================= q-point: (-0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -0.000 -16.815 -14.293) 22.068 1.229 ( -0.000 -0.001 -14.629) 14.629 1.765 ( 0.000 12.208 -11.803) 16.981 2.191 ( 0.000 1.213 11.117) 11.183 2.330 ( 0.000 -0.858 12.724) 12.753 2.395 ( -0.000 -0.971 -2.839) 3.000 2.470 ( -0.000 -3.492 -8.561) 9.246 2.501 ( 0.000 6.751 4.467) 8.095 2.698 ( 0.000 -4.944 9.308) 10.539 2.734 ( 0.000 -3.843 6.921) 7.917 3.074 ( -0.000 3.083 -11.481) 11.887 3.292 ( 0.000 2.647 0.058) 2.647 3.458 ( 0.000 -1.328 5.463) 5.622 3.467 ( -0.000 -0.089 -10.096) 10.096 3.783 ( -0.000 -5.938 -8.911) 10.708 3.897 ( 0.000 1.995 6.661) 6.953 4.102 ( 0.000 1.278 1.514) 1.981 4.118 ( -0.000 -0.582 -5.457) 5.488 4.294 ( -0.000 1.506 -9.261) 9.383 4.439 ( 0.000 0.533 1.636) 1.720 4.656 ( 0.000 1.873 3.718) 4.163 4.711 ( 0.000 0.251 16.443) 16.445 5.927 ( -0.000 -0.272 -8.264) 8.269 6.331 ( 0.000 0.147 7.848) 7.850 7.434 ( -0.000 -6.808 -17.599) 18.870 7.501 ( -0.000 -0.512 -12.822) 12.832 7.743 ( -0.000 -0.521 -11.276) 11.288 7.774 ( -0.000 2.208 -23.340) 23.444 8.363 ( -0.000 0.198 -4.254) 4.259 8.435 ( -0.000 0.711 -3.576) 3.646 ======================= Grid point 23 (23/100) ======================= q-point: (-0.54 0.10 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 0.946 1.972 -14.070) 14.239 1.660 ( -1.849 -2.315 -3.603) 4.665 1.738 ( 0.430 1.810 -9.109) 9.297 1.908 ( -0.362 -4.228 12.857) 13.540 2.100 ( -0.994 -4.112 7.027) 8.202 2.166 ( 0.505 8.973 10.337) 13.698 2.462 ( -1.842 -1.951 -4.458) 5.203 2.556 ( 0.721 -0.130 3.929) 3.997 2.666 ( 1.070 -0.282 1.432) 1.810 2.723 ( 3.111 -2.564 5.944) 7.182 3.223 ( -0.466 7.301 -10.804) 13.048 3.338 ( 1.808 -4.383 1.398) 4.943 3.519 ( -0.814 -3.393 -4.205) 5.464 3.643 ( -3.084 2.790 8.385) 9.360 3.765 ( 2.337 -0.066 -14.204) 14.395 3.949 ( -1.132 -2.094 2.234) 3.265 4.064 ( -5.294 0.795 -8.109) 9.716 4.175 ( -2.071 -1.074 -0.713) 2.439 4.323 ( -1.593 0.649 3.034) 3.487 4.425 ( 4.008 0.562 12.163) 12.818 4.499 ( 5.485 0.772 -2.975) 6.288 4.560 ( 1.521 1.097 2.985) 3.525 6.077 ( 0.325 0.705 -7.088) 7.130 6.207 ( -0.256 -1.081 6.542) 6.636 7.750 ( 1.212 -0.746 -9.078) 9.188 7.811 ( 0.180 -0.915 -4.884) 4.972 7.937 ( 1.971 -3.169 -7.833) 8.677 8.012 ( 0.855 2.160 -3.287) 4.025 8.432 ( 0.108 0.200 -3.391) 3.398 8.468 ( 0.724 0.303 0.150) 0.799 ======================= Grid point 24 (24/100) ======================= q-point: ( 0.20 0.24 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 2.221 5.643 9.036) 10.883 1.617 ( 2.871 2.792 10.009) 10.781 1.791 ( -2.708 -2.154 -7.721) 8.461 1.860 ( -3.649 -3.954 4.060) 6.740 2.061 ( 1.891 0.287 -8.456) 8.670 2.266 ( -2.767 -1.478 -9.976) 10.458 2.428 ( 0.090 -1.497 7.007) 7.165 2.568 ( 0.635 0.025 -5.098) 5.138 2.709 ( 1.951 -1.032 2.073) 3.028 2.754 ( 3.529 1.622 -4.070) 5.626 3.241 ( -3.327 1.526 9.026) 9.740 3.304 ( 2.029 3.061 -7.348) 8.214 3.488 ( 0.276 -1.839 -0.108) 1.863 3.647 ( -0.140 -2.196 -1.298) 2.555 3.851 ( -0.401 -2.076 7.589) 7.878 3.899 ( -0.469 -1.138 2.219) 2.537 3.938 ( -3.992 2.421 6.192) 7.755 4.080 ( -3.566 1.838 -2.215) 4.583 4.327 ( 1.507 0.481 2.878) 3.285 4.534 ( 4.291 -0.516 -7.349) 8.526 4.583 ( 0.106 -0.668 -0.076) 0.681 4.616 ( 3.425 -0.279 -5.634) 6.599 6.089 ( 0.022 -0.164 7.014) 7.016 6.189 ( 0.046 0.487 -5.991) 6.011 7.767 ( 1.410 0.337 8.744) 8.863 7.789 ( 0.852 1.362 8.846) 8.990 7.960 ( 3.299 0.888 5.536) 6.506 8.064 ( 0.570 -1.239 3.587) 3.838 8.437 ( 0.090 -0.083 3.777) 3.779 8.489 ( 0.765 -0.134 -1.389) 1.592 ======================= Grid point 25 (25/100) ======================= q-point: (-0.05 0.38 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 1.966 -0.000 11.699) 11.863 1.440 ( 0.614 -0.000 6.462) 6.491 1.707 ( -0.406 -0.000 8.121) 8.131 1.853 ( -0.437 -0.000 3.940) 3.964 2.221 ( -1.159 0.000 -1.482) 1.882 2.297 ( -1.903 0.000 -6.930) 7.186 2.491 ( -0.046 -0.000 2.167) 2.167 2.633 ( 0.898 -0.000 -4.370) 4.461 2.812 ( 2.017 -0.000 -3.310) 3.876 2.822 ( 0.664 0.000 -10.585) 10.606 3.118 ( -0.098 -0.000 0.649) 0.657 3.459 ( 0.648 -0.000 4.565) 4.611 3.506 ( 2.122 -0.000 -8.368) 8.633 3.607 ( -1.498 0.000 7.109) 7.265 3.610 ( -2.611 0.000 9.089) 9.457 3.895 ( 2.742 -0.000 -4.542) 5.306 3.950 ( 4.609 -0.000 3.598) 5.847 3.953 ( -3.659 0.000 2.004) 4.171 4.315 ( 0.043 -0.000 1.663) 1.664 4.533 ( -4.526 0.000 -1.515) 4.773 4.641 ( 1.060 -0.000 -0.593) 1.214 4.843 ( 0.708 0.000 -8.815) 8.844 5.961 ( 0.681 -0.000 7.015) 7.048 6.289 ( -0.470 0.000 -5.146) 5.167 7.573 ( 0.709 -0.000 13.412) 13.431 7.584 ( 4.293 -0.000 13.589) 14.251 7.807 ( 1.561 -0.000 15.989) 16.065 7.901 ( -0.731 -0.000 14.673) 14.691 8.351 ( -0.316 -0.000 4.404) 4.416 8.495 ( 0.212 -0.000 2.416) 2.425 ======================= Grid point 26 (26/100) ======================= q-point: ( 0.70 -0.48 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -2.921 -4.593 12.860) 13.964 1.333 ( -8.152 0.543 1.738) 8.353 1.572 ( 2.776 2.130 7.768) 8.520 1.727 ( 7.031 0.548 14.985) 16.562 2.149 ( 1.154 -0.067 2.934) 3.154 2.283 ( -1.176 4.530 4.293) 6.351 2.493 ( 0.037 -5.629 -6.364) 8.496 2.829 ( 0.245 -3.910 -1.418) 4.166 2.906 ( 0.764 5.314 -6.890) 8.734 3.042 ( 0.233 -0.350 3.864) 3.886 3.077 ( 0.639 0.610 -8.376) 8.422 3.229 ( -4.324 2.601 6.626) 8.329 3.438 ( -0.036 0.450 2.414) 2.455 3.558 ( 2.876 -2.184 2.936) 4.654 3.751 ( 1.144 -0.943 -4.499) 4.737 3.836 ( -1.707 0.695 -4.411) 4.780 3.967 ( 0.544 0.471 1.654) 1.804 4.052 ( 2.106 -0.346 -3.352) 3.974 4.186 ( 0.076 0.846 9.274) 9.313 4.572 ( -1.533 -0.258 -5.978) 6.177 4.597 ( -3.494 -1.090 1.862) 4.107 5.012 ( 0.409 0.133 -8.478) 8.489 5.847 ( 0.453 -0.017 6.468) 6.484 6.365 ( -0.334 -0.265 -3.704) 3.728 7.323 ( -0.153 0.313 12.119) 12.124 7.374 ( 0.346 1.641 22.125) 22.189 7.455 ( -3.572 -0.974 17.861) 18.241 7.495 ( -1.386 -1.212 17.423) 17.520 8.276 ( -0.086 0.131 2.701) 2.705 8.407 ( -1.463 -0.231 5.133) 5.342 ======================= Grid point 28 (27/100) ======================= q-point: ( 0.45 -0.34 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -4.001 0.437 8.067) 9.015 1.010 ( -8.355 -4.782 7.952) 12.487 1.289 ( -3.943 5.289 14.267) 15.719 1.471 ( -7.892 1.071 11.260) 13.792 2.218 ( 5.134 -0.976 -0.480) 5.248 2.281 ( 6.823 -0.105 -1.040) 6.902 2.625 ( -4.872 -3.712 -1.324) 6.267 2.802 ( 3.517 -2.716 6.215) 7.640 2.824 ( 1.384 9.010 -1.838) 9.299 2.943 ( -3.482 0.403 3.541) 4.982 3.105 ( 1.204 -0.268 -2.563) 2.844 3.255 ( -1.391 -0.618 -4.151) 4.421 3.475 ( 0.479 2.736 -2.237) 3.566 3.560 ( 2.726 3.126 3.979) 5.748 3.788 ( 1.045 -4.437 -6.713) 8.114 3.853 ( -3.409 5.302 -0.935) 6.372 4.066 ( 3.044 -2.876 2.012) 4.646 4.095 ( 3.324 -3.192 -0.405) 4.626 4.148 ( 1.764 -1.112 -2.312) 3.114 4.409 ( -6.563 -0.007 4.682) 8.062 4.655 ( -3.852 -1.734 -1.711) 4.558 5.138 ( -0.303 1.142 -4.150) 4.315 5.752 ( 1.055 1.135 2.889) 3.278 6.375 ( -3.340 -2.165 4.352) 5.898 6.808 ( -9.325 -6.772 18.051) 21.416 7.091 ( 0.064 0.027 12.444) 12.444 7.155 ( -0.129 -0.097 6.399) 6.401 7.334 ( 0.115 0.380 4.270) 4.288 8.234 ( -0.398 0.082 1.304) 1.366 8.286 ( -2.334 -1.032 4.065) 4.800 ======================= Grid point 29 (28/100) ======================= q-point: ( 0.20 -0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( -19.324 4.606 -0.000) 19.865 0.522 ( -13.831 10.182 -0.000) 17.175 0.827 ( -17.249 18.143 -0.000) 25.034 1.292 ( 0.116 -12.028 0.000) 12.029 2.327 ( 3.202 1.730 0.000) 3.639 2.477 ( 7.124 -3.556 0.000) 7.962 2.687 ( -0.002 -3.524 0.000) 3.524 2.809 ( 1.933 0.984 0.000) 2.169 2.828 ( 1.505 -1.185 0.000) 1.915 2.840 ( -1.231 -0.794 -0.000) 1.465 3.136 ( -1.210 -0.684 -0.000) 1.390 3.260 ( -1.459 0.683 -0.000) 1.611 3.307 ( -4.032 3.257 -0.000) 5.183 3.678 ( -4.153 5.837 -0.000) 7.163 3.690 ( 10.926 0.909 0.000) 10.964 4.032 ( 3.235 -2.647 0.000) 4.180 4.074 ( -3.667 -5.659 0.000) 6.744 4.203 ( -4.702 2.921 -0.000) 5.535 4.223 ( 0.741 -2.927 0.000) 3.019 4.282 ( 4.536 -0.403 0.000) 4.554 4.569 ( -6.940 -2.317 -0.000) 7.316 5.120 ( -1.023 0.851 -0.000) 1.331 5.742 ( 1.514 1.277 0.000) 1.981 6.331 ( -2.923 -11.965 0.000) 12.317 6.653 ( -2.541 -2.849 -0.000) 3.818 6.946 ( -3.912 2.088 -0.000) 4.434 7.107 ( 0.280 -0.198 0.000) 0.344 7.297 ( 0.102 0.075 0.000) 0.126 8.207 ( -0.486 0.271 -0.000) 0.556 8.221 ( -1.773 -1.152 -0.000) 2.115 ======================= Grid point 30 (29/100) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( -0.000 0.000 -16.170) 16.170 0.489 ( -0.000 0.000 -24.288) 24.288 0.957 ( -0.000 0.000 -49.030) 49.030 1.513 ( -0.000 0.000 -6.775) 6.775 2.297 ( -0.000 0.000 -1.099) 1.099 2.538 ( 0.000 -0.000 6.547) 6.547 2.644 ( 0.000 -0.000 6.093) 6.093 2.756 ( 0.000 -0.000 2.658) 2.658 2.812 ( 0.000 -0.000 4.898) 4.898 3.007 ( -0.000 0.000 -12.373) 12.373 3.184 ( 0.000 -0.000 5.294) 5.294 3.195 ( 0.000 -0.000 5.740) 5.740 3.228 ( -0.000 0.000 -10.260) 10.260 3.497 ( 0.000 -0.000 4.083) 4.083 3.897 ( -0.000 0.000 -4.939) 4.939 3.905 ( 0.000 -0.000 11.071) 11.071 4.008 ( -0.000 0.000 -0.601) 0.601 4.158 ( 0.000 -0.000 6.034) 6.034 4.270 ( 0.000 -0.000 2.009) 2.009 4.375 ( -0.000 0.000 -4.954) 4.954 4.583 ( -0.000 0.000 -5.987) 5.987 5.094 ( 0.000 -0.000 2.031) 2.031 5.736 ( 0.000 -0.000 0.011) 0.011 6.653 ( -0.000 0.000 -25.204) 25.204 6.655 ( 0.000 -0.000 5.740) 5.740 6.770 ( -0.000 0.000 -12.212) 12.212 7.157 ( -0.000 0.000 -4.927) 4.927 7.325 ( -0.000 0.000 -3.729) 3.729 8.232 ( -0.000 0.000 -2.024) 2.024 8.256 ( -0.000 0.000 -4.107) 4.107 ======================= Grid point 31 (30/100) ======================= q-point: (-0.31 0.09 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 2.475 -11.452 -14.920) 18.971 1.036 ( 8.261 -9.656 -13.869) 18.811 1.519 ( -2.192 12.153 -10.584) 16.265 1.850 ( 1.137 0.050 -32.870) 32.890 2.286 ( -3.418 2.313 3.564) 5.453 2.430 ( -3.429 -1.266 -0.751) 3.732 2.550 ( 2.112 -0.743 5.258) 5.715 2.612 ( 1.938 -0.164 3.982) 4.431 2.840 ( -0.011 -5.884 4.049) 7.142 2.996 ( 2.047 0.225 12.826) 12.990 3.036 ( -2.193 1.768 3.167) 4.238 3.230 ( 0.556 3.791 -8.333) 9.171 3.354 ( 5.235 1.826 -2.870) 6.243 3.638 ( 3.277 -4.658 -2.234) 6.117 3.685 ( 0.151 -1.069 9.544) 9.605 3.820 ( -9.805 -1.258 -5.208) 11.173 4.009 ( -0.211 1.121 5.331) 5.452 4.162 ( -3.752 1.703 3.222) 5.231 4.277 ( 8.751 1.245 -5.975) 10.670 4.393 ( -1.561 -0.960 -4.190) 4.573 4.666 ( 0.477 2.943 -0.737) 3.071 4.987 ( 0.351 -0.314 10.071) 10.082 5.802 ( 0.692 -1.127 -5.454) 5.612 6.447 ( -2.355 2.079 5.230) 6.101 7.152 ( 1.965 -5.511 -17.691) 18.633 7.283 ( 4.893 0.329 -14.700) 15.497 7.330 ( 4.420 3.652 -20.714) 21.493 7.492 ( -0.048 -0.743 -13.210) 13.231 8.282 ( -0.115 0.275 -3.676) 3.688 8.360 ( 1.535 0.893 -5.467) 5.748 ======================= Grid point 32 (31/100) ======================= q-point: (-0.56 0.23 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 3.601 -1.771 -11.311) 12.002 1.421 ( -1.998 9.357 -11.697) 15.112 1.611 ( 2.971 -7.788 -7.859) 11.456 2.006 ( -7.764 -2.959 2.465) 8.667 2.233 ( -0.834 3.021 -1.298) 3.392 2.263 ( -1.328 -1.996 -0.242) 2.410 2.457 ( -0.882 3.491 11.565) 12.112 2.669 ( 3.133 -1.166 3.977) 5.196 2.787 ( 0.719 -1.316 9.784) 9.898 2.918 ( 2.037 -3.286 6.064) 7.192 3.021 ( 0.973 2.941 -6.965) 7.622 3.340 ( 2.090 -0.166 -8.052) 8.320 3.479 ( 2.962 0.795 -2.490) 3.951 3.619 ( 3.050 -1.093 -2.978) 4.400 3.737 ( -5.672 -0.169 1.977) 6.009 3.802 ( -3.716 2.168 0.971) 4.411 3.922 ( 0.971 -2.486 -3.243) 4.200 4.093 ( -0.996 -1.680 -3.576) 4.074 4.349 ( -1.639 -0.523 0.637) 1.834 4.524 ( -0.614 2.500 -0.187) 2.581 4.582 ( 3.001 1.512 -1.394) 3.638 4.788 ( 3.066 0.717 12.532) 12.921 5.959 ( 0.775 -0.357 -6.632) 6.687 6.303 ( -0.926 0.003 4.905) 4.992 7.552 ( 1.240 -0.532 -13.525) 13.592 7.611 ( 0.958 -3.902 -13.191) 13.790 7.784 ( 1.936 -0.311 -16.451) 16.568 7.833 ( 3.187 1.593 -17.185) 17.551 8.349 ( -0.242 0.305 -4.489) 4.506 8.465 ( 1.606 0.614 -3.097) 3.542 ======================= Grid point 33 (32/100) ======================= q-point: (-0.81 0.37 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 0.646 3.532 -9.690) 10.334 1.546 ( 2.762 4.481 -6.442) 8.319 1.763 ( -0.148 -4.824 -1.882) 5.180 1.912 ( -5.350 -5.459 4.132) 8.689 2.127 ( 2.300 3.256 7.263) 8.285 2.149 ( -0.418 0.137 5.972) 5.988 2.452 ( -0.688 -3.321 -5.848) 6.760 2.585 ( 0.022 1.355 7.602) 7.722 2.724 ( 1.221 -0.853 -1.817) 2.349 2.828 ( 0.105 -0.420 5.031) 5.050 3.138 ( 1.850 3.840 -8.779) 9.758 3.386 ( -2.411 4.315 11.388) 12.415 3.536 ( -0.475 -4.348 -4.109) 6.001 3.578 ( 1.964 -3.268 1.950) 4.283 3.762 ( -0.493 1.227 -9.093) 9.189 3.897 ( -0.721 -0.598 -4.328) 4.428 3.980 ( 0.688 0.396 0.293) 0.846 3.999 ( -4.288 -0.200 5.635) 7.084 4.479 ( 2.661 -0.956 -7.676) 8.180 4.496 ( -1.861 0.887 -5.747) 6.105 4.570 ( 2.735 0.912 7.564) 8.094 4.652 ( 1.795 0.220 6.919) 7.152 6.086 ( 0.307 0.189 -5.753) 5.764 6.198 ( -0.511 -0.079 5.230) 5.256 7.793 ( 0.188 -0.095 -7.650) 7.653 7.820 ( -0.532 -0.172 -4.972) 5.003 8.040 ( 0.069 -0.431 -5.972) 5.988 8.050 ( 1.495 0.317 -3.196) 3.542 8.435 ( 0.150 -0.012 -4.571) 4.573 8.497 ( 0.489 0.020 1.526) 1.602 ======================= Grid point 35 (33/100) ======================= q-point: (-0.06 0.51 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -4.668 0.000 4.123) 6.228 1.479 ( 1.213 -0.000 10.807) 10.875 1.828 ( -0.892 0.000 2.184) 2.359 1.966 ( 5.585 -0.000 -2.653) 6.183 2.077 ( -3.244 0.000 -6.900) 7.625 2.153 ( 2.285 -0.000 -4.825) 5.339 2.522 ( 2.241 -0.000 0.197) 2.250 2.537 ( -1.179 0.000 -4.607) 4.755 2.734 ( -2.060 0.000 2.065) 2.917 2.833 ( 0.651 -0.000 -2.553) 2.634 3.097 ( -2.465 0.000 6.358) 6.820 3.337 ( 2.357 -0.000 -11.438) 11.679 3.592 ( 2.255 -0.000 4.856) 5.354 3.607 ( -4.200 0.000 -1.481) 4.453 3.746 ( 0.294 -0.000 8.992) 8.997 3.907 ( 2.549 -0.000 1.433) 2.925 3.966 ( -0.906 0.000 1.266) 1.557 4.006 ( 3.381 -0.000 -5.150) 6.160 4.473 ( 3.538 -0.000 7.994) 8.742 4.502 ( -3.896 0.000 5.485) 6.728 4.559 ( -2.882 0.000 -8.197) 8.689 4.649 ( -2.223 0.000 -6.215) 6.601 6.084 ( -0.362 -0.000 5.724) 5.736 6.198 ( 0.652 0.000 -5.247) 5.288 7.793 ( -0.187 -0.000 7.524) 7.527 7.822 ( 0.711 -0.000 4.746) 4.799 8.045 ( 0.646 -0.000 6.040) 6.074 8.046 ( -1.965 0.000 3.100) 3.670 8.435 ( -0.219 -0.000 4.571) 4.576 8.497 ( -0.553 0.000 -1.465) 1.566 ======================= Grid point 36 (34/100) ======================= q-point: ( 0.68 -0.35 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -0.103 -5.657 15.056) 16.084 1.286 ( -5.332 -2.704 8.011) 9.996 1.744 ( 1.807 5.250 5.598) 7.885 2.057 ( 5.562 0.701 1.431) 5.786 2.210 ( 0.652 0.822 -2.979) 3.159 2.346 ( 1.609 3.535 -7.424) 8.378 2.383 ( 2.464 0.466 3.852) 4.596 2.681 ( -4.418 -0.495 -10.205) 11.132 2.827 ( -0.711 -1.433 1.753) 2.374 2.841 ( 0.727 -4.024 -9.767) 10.588 3.046 ( -2.247 2.496 -3.847) 5.106 3.373 ( -4.001 2.590 10.988) 11.977 3.459 ( -1.108 -1.139 5.494) 5.719 3.626 ( -0.752 -0.589 2.672) 2.837 3.711 ( 3.851 -1.447 -9.542) 10.391 3.821 ( 3.382 3.078 4.164) 6.185 3.934 ( -0.312 -1.179 2.655) 2.921 4.126 ( 0.572 1.544 3.867) 4.203 4.367 ( 0.767 1.247 -0.576) 1.573 4.476 ( 2.659 -2.099 0.827) 3.487 4.548 ( -5.298 -1.850 2.657) 6.209 4.776 ( -3.271 -0.492 -13.753) 14.145 5.964 ( -0.622 0.117 6.001) 6.034 6.304 ( 1.049 0.049 -4.067) 4.200 7.559 ( -1.112 0.182 13.625) 13.672 7.668 ( 0.651 1.713 11.163) 11.312 7.778 ( -4.024 -0.852 21.457) 21.847 7.828 ( -1.245 0.964 15.063) 15.145 8.345 ( 0.030 -0.174 4.421) 4.425 8.454 ( -1.935 -0.452 3.456) 3.986 ======================= Grid point 37 (35/100) ======================= q-point: ( 0.43 -0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -3.768 1.554 14.690) 15.245 1.223 ( 2.063 -12.062 13.031) 17.876 1.379 ( -3.810 14.872 7.424) 17.053 1.851 ( -1.074 0.239 32.221) 32.240 2.259 ( 4.123 -0.557 -4.057) 5.811 2.394 ( 4.223 -5.018 -2.529) 7.030 2.504 ( -4.520 0.308 0.786) 4.598 2.722 ( -1.274 5.865 -8.896) 10.732 2.934 ( 0.593 -0.465 -1.627) 1.794 2.988 ( -1.072 2.991 -7.558) 8.198 3.021 ( 2.862 1.092 -1.460) 3.393 3.162 ( -0.941 -2.598 1.644) 3.215 3.355 ( -5.383 0.776 1.890) 5.758 3.606 ( -2.499 -2.512 -6.490) 7.394 3.798 ( 4.360 4.930 3.338) 7.379 3.861 ( 5.473 3.247 4.165) 7.606 3.980 ( -0.163 -1.898 -5.604) 5.919 4.106 ( 2.358 -3.725 -3.232) 5.467 4.255 ( -7.418 -0.836 5.677) 9.378 4.411 ( 0.779 0.589 4.039) 4.156 4.598 ( -0.564 -3.762 1.090) 3.957 4.993 ( -0.616 0.227 -11.162) 11.182 5.827 ( -0.511 1.372 4.927) 5.140 6.408 ( 1.704 -1.752 -3.017) 3.882 7.125 ( -8.038 -6.973 36.433) 37.956 7.300 ( -0.532 -0.257 10.925) 10.941 7.356 ( -1.194 7.200 12.192) 14.210 7.501 ( 0.273 0.188 13.504) 13.508 8.277 ( 0.119 -0.254 3.490) 3.501 8.337 ( -1.878 -1.367 5.748) 6.199 ======================= Grid point 38 (36/100) ======================= q-point: ( 0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.000 2.828 23.123) 23.295 0.710 ( 0.000 30.001 5.429) 30.488 0.982 ( 0.000 2.845 46.574) 46.661 1.365 ( -0.000 -13.835 7.116) 15.557 2.355 ( 0.000 4.439 0.557) 4.473 2.480 ( -0.000 -3.672 -4.605) 5.890 2.636 ( -0.000 -8.806 -4.060) 9.697 2.718 ( 0.000 4.924 -5.591) 7.450 2.877 ( 0.000 3.062 -0.094) 3.064 3.001 ( 0.000 -0.430 9.049) 9.059 3.154 ( 0.000 -3.890 5.095) 6.411 3.196 ( -0.000 1.122 -3.867) 4.026 3.221 ( -0.000 1.859 -6.121) 6.397 3.594 ( 0.000 6.706 -1.609) 6.896 3.878 ( -0.000 -1.076 -6.982) 7.064 3.930 ( 0.000 1.845 1.055) 2.126 3.974 ( -0.000 -2.711 1.308) 3.010 4.127 ( -0.000 -1.342 -4.929) 5.109 4.296 ( -0.000 0.084 -2.890) 2.891 4.343 ( 0.000 -1.175 5.070) 5.204 4.551 ( 0.000 -3.221 6.349) 7.119 5.101 ( -0.000 0.742 -2.037) 2.168 5.748 ( 0.000 1.247 -0.042) 1.248 6.543 ( 0.000 -11.018 27.572) 29.692 6.587 ( -0.000 -4.689 -3.958) 6.136 6.977 ( 0.000 10.352 6.319) 12.128 7.155 ( 0.000 -0.232 4.877) 4.883 7.332 ( 0.000 0.382 4.274) 4.291 8.225 ( 0.000 -0.121 2.305) 2.308 8.243 ( 0.000 -1.316 4.184) 4.386 ======================= Grid point 39 (37/100) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 12.947 -0.000 0.000) 12.947 0.451 ( 21.555 -0.000 0.000) 21.555 0.668 ( 31.437 -0.000 0.000) 31.437 1.426 ( -1.801 0.000 -0.000) 1.801 2.310 ( -3.013 0.000 -0.000) 3.013 2.531 ( -10.560 0.000 -0.000) 10.560 2.665 ( -3.275 0.000 -0.000) 3.275 2.840 ( 3.169 -0.000 0.000) 3.169 2.842 ( -3.425 0.000 -0.000) 3.425 2.846 ( 3.101 -0.000 0.000) 3.101 3.188 ( 1.442 -0.000 0.000) 1.442 3.249 ( 0.492 -0.000 0.000) 0.492 3.266 ( 2.645 -0.000 0.000) 2.645 3.600 ( 4.811 -0.000 0.000) 4.811 3.680 ( -10.869 0.000 -0.000) 10.869 4.073 ( -7.216 0.000 -0.000) 7.216 4.160 ( 9.065 -0.000 0.000) 9.065 4.178 ( -0.414 0.000 -0.000) 0.414 4.255 ( -3.031 0.000 -0.000) 3.031 4.267 ( 0.108 -0.000 0.000) 0.108 4.593 ( 6.319 -0.000 0.000) 6.319 5.109 ( 0.576 -0.000 0.000) 0.576 5.729 ( -1.397 0.000 -0.000) 1.397 6.482 ( -6.638 0.000 -0.000) 6.638 6.647 ( 0.561 -0.000 0.000) 0.561 6.947 ( 12.428 -0.000 0.000) 12.428 7.109 ( -0.303 0.000 -0.000) 0.303 7.296 ( -0.095 0.000 -0.000) 0.095 8.204 ( 0.517 -0.000 0.000) 0.517 8.232 ( 1.549 -0.000 0.000) 1.549 ======================= Grid point 41 (38/100) ======================= q-point: (-0.58 0.35 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -0.202 1.607 -11.839) 11.950 1.303 ( 5.536 0.555 -4.848) 7.380 1.542 ( 3.436 -2.208 -6.379) 7.575 1.713 ( -6.454 -0.979 -13.222) 14.745 2.172 ( -2.439 1.887 -2.386) 3.899 2.201 ( -0.246 -1.051 -1.760) 2.064 2.651 ( 1.230 6.187 7.453) 9.765 2.723 ( -0.384 -6.409 0.457) 6.436 2.936 ( 0.555 1.333 -2.271) 2.691 3.004 ( 1.050 -3.953 1.725) 4.439 3.066 ( 0.638 0.703 3.704) 3.824 3.224 ( 1.516 2.251 -1.076) 2.920 3.432 ( -1.777 -0.090 -6.238) 6.487 3.578 ( -1.412 -0.518 -1.224) 1.939 3.738 ( 4.040 -1.753 3.785) 5.807 3.860 ( -3.166 2.348 6.699) 7.772 3.937 ( 1.886 -2.180 -2.164) 3.605 4.055 ( -1.096 -0.099 4.142) 4.285 4.187 ( -2.176 1.071 -9.851) 10.145 4.584 ( -0.413 0.902 7.753) 7.816 4.614 ( 2.980 0.606 -4.150) 5.145 5.008 ( -0.002 -0.315 8.278) 8.284 5.844 ( 0.151 -0.338 -6.567) 6.578 6.371 ( -0.141 0.328 3.896) 3.913 7.311 ( 0.425 -0.755 -14.990) 15.015 7.351 ( 0.856 -0.873 -18.101) 18.142 7.466 ( 0.969 0.500 -14.327) 14.368 7.523 ( 2.009 1.378 -20.197) 20.344 8.275 ( -0.018 0.060 -2.777) 2.778 8.413 ( 0.906 0.311 -5.048) 5.138 ======================= Grid point 42 (39/100) ======================= q-point: ( 0.17 -0.51 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -1.154 2.880 -11.206) 11.627 1.483 ( 0.380 1.878 -7.664) 7.900 1.641 ( -1.732 -3.794 -7.239) 8.354 1.853 ( 1.633 -0.020 -2.796) 3.238 2.210 ( 1.201 -0.249 0.978) 1.569 2.334 ( -0.919 -4.461 -0.674) 4.605 2.401 ( 2.845 2.339 6.766) 7.703 2.722 ( -1.294 0.639 8.362) 8.485 2.804 ( -1.091 0.569 5.499) 5.635 2.843 ( -1.402 4.319 3.665) 5.835 3.091 ( 0.204 -2.657 -1.679) 3.150 3.409 ( -1.013 -3.794 -5.588) 6.830 3.536 ( -2.292 2.491 5.570) 6.518 3.603 ( 3.470 0.030 -8.939) 9.589 3.637 ( -0.002 1.633 -2.400) 2.902 3.845 ( 1.995 -4.705 2.258) 5.587 3.934 ( -5.531 1.495 -1.752) 5.992 4.013 ( 1.758 2.521 -2.061) 3.700 4.324 ( -0.725 0.938 -2.585) 2.844 4.509 ( 4.353 -2.216 1.242) 5.040 4.648 ( -1.274 0.426 0.820) 1.574 4.841 ( -0.909 -0.181 9.007) 9.054 5.965 ( -0.555 0.353 -6.844) 6.875 6.289 ( 0.436 -0.005 4.997) 5.016 7.569 ( -1.025 -0.086 -13.587) 13.626 7.600 ( -2.666 1.264 -13.124) 13.451 7.809 ( -1.368 0.220 -16.291) 16.350 7.895 ( 0.010 -0.542 -14.772) 14.782 8.349 ( 0.274 -0.209 -4.460) 4.473 8.494 ( -0.346 -0.171 -2.451) 2.481 ======================= Grid point 43 (40/100) ======================= q-point: (-0.08 -0.37 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -4.106 0.000 -8.497) 9.437 1.589 ( -1.547 0.000 -11.311) 11.416 1.805 ( 1.542 -0.000 11.285) 11.390 1.904 ( 2.132 -0.000 -1.884) 2.845 2.081 ( 0.124 -0.000 4.237) 4.238 2.257 ( 3.294 -0.000 4.572) 5.635 2.461 ( -0.113 -0.000 0.879) 0.886 2.567 ( 0.228 -0.000 1.520) 1.537 2.723 ( -4.916 0.000 2.593) 5.558 2.731 ( -1.665 0.000 -3.191) 3.600 3.222 ( 3.987 -0.000 -7.572) 8.558 3.266 ( -1.740 -0.000 10.428) 10.572 3.520 ( -0.269 0.000 -0.817) 0.860 3.663 ( -1.982 0.000 -0.902) 2.177 3.869 ( 0.011 0.000 -3.365) 3.365 3.907 ( 7.192 -0.000 -10.066) 12.371 3.929 ( -1.969 0.000 -1.318) 2.370 4.051 ( 3.408 -0.000 0.551) 3.452 4.324 ( -0.329 0.000 -1.714) 1.746 4.538 ( -4.143 0.000 6.079) 7.357 4.590 ( 0.046 -0.000 0.541) 0.543 4.619 ( -3.734 0.000 7.271) 8.174 6.091 ( 0.136 0.000 -7.305) 7.307 6.184 ( -0.203 -0.000 6.074) 6.077 7.765 ( -1.640 0.000 -8.479) 8.636 7.772 ( -1.366 0.000 -10.645) 10.732 7.952 ( -3.346 0.000 -5.079) 6.082 8.077 ( -0.254 0.000 -3.768) 3.776 8.437 ( -0.112 0.000 -3.670) 3.672 8.490 ( -0.749 0.000 1.561) 1.731 ======================= Grid point 44 (41/100) ======================= q-point: ( 0.67 -0.22 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -1.809 -6.107 9.380) 11.338 1.562 ( 1.155 -3.681 15.127) 15.611 1.807 ( 1.257 1.819 -9.393) 9.650 1.979 ( -1.007 -6.393 -9.082) 11.152 2.100 ( -0.816 9.528 -0.094) 9.563 2.189 ( 2.215 4.813 -7.437) 9.131 2.509 ( -1.170 2.635 1.382) 3.197 2.534 ( 2.086 -1.756 -2.276) 3.552 2.670 ( -1.566 -1.152 -6.193) 6.491 2.776 ( -1.600 2.851 -6.579) 7.346 3.085 ( -0.707 -5.922 12.241) 13.617 3.413 ( -2.509 3.011 3.987) 5.590 3.525 ( 3.539 -3.624 -5.925) 7.795 3.610 ( -0.021 1.206 0.986) 1.558 3.807 ( 0.587 3.207 10.752) 11.235 3.983 ( 1.918 1.375 -4.213) 4.829 4.031 ( 3.240 -2.509 8.974) 9.865 4.190 ( 1.620 0.444 -0.372) 1.721 4.322 ( 0.527 0.422 -2.139) 2.243 4.416 ( -2.891 -0.386 -11.977) 12.327 4.485 ( -5.178 -0.616 4.963) 7.199 4.535 ( -1.716 -1.359 -1.436) 2.617 6.065 ( -0.519 -0.483 6.270) 6.310 6.226 ( 0.589 0.750 -6.314) 6.386 7.762 ( -1.001 0.387 9.001) 9.064 7.814 ( -0.684 -0.279 1.793) 1.939 7.975 ( -1.191 -1.473 2.274) 2.960 8.004 ( -0.844 3.044 7.684) 8.308 8.427 ( -0.185 -0.290 3.783) 3.798 8.463 ( -0.797 -0.247 0.367) 0.912 ======================= Grid point 45 (42/100) ======================= q-point: ( 0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 0.000 -1.460 13.089) 13.170 1.502 ( -0.000 -13.742 12.961) 18.890 1.507 ( 0.000 18.313 10.530) 21.125 2.187 ( -0.000 1.725 -6.537) 6.761 2.278 ( -0.000 -9.220 -2.890) 9.663 2.355 ( -0.000 1.549 -13.110) 13.201 2.470 ( 0.000 0.317 -0.353) 0.475 2.546 ( 0.000 3.955 7.035) 8.070 2.795 ( -0.000 2.465 -11.909) 12.161 2.803 ( -0.000 4.918 -7.540) 9.002 2.993 ( -0.000 -4.940 5.591) 7.461 3.247 ( 0.000 -1.822 6.209) 6.471 3.477 ( 0.000 1.264 11.779) 11.847 3.496 ( 0.000 2.445 -1.555) 2.897 3.855 ( -0.000 -2.323 -8.585) 8.894 3.909 ( 0.000 6.505 5.553) 8.553 4.045 ( -0.000 -4.426 0.164) 4.429 4.131 ( 0.000 0.658 4.478) 4.526 4.259 ( 0.000 -1.808 10.030) 10.191 4.439 ( -0.000 0.382 -2.060) 2.095 4.609 ( -0.000 -2.862 -2.825) 4.021 4.703 ( -0.000 -0.582 -16.532) 16.542 5.934 ( 0.000 0.412 6.955) 6.967 6.331 ( -0.000 0.177 -5.831) 5.834 7.513 ( 0.000 0.627 13.128) 13.143 7.583 ( 0.000 7.477 14.383) 16.210 7.719 ( 0.000 -3.137 26.451) 26.637 7.753 ( 0.000 0.769 11.061) 11.087 8.356 ( 0.000 -0.435 4.328) 4.350 8.418 ( 0.000 -1.020 4.165) 4.288 ======================= Grid point 47 (43/100) ======================= q-point: (-0.09 0.20 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 9.290 -0.000 11.699) 14.939 0.959 ( 16.582 -0.000 8.904) 18.822 1.436 ( 11.316 -0.000 19.357) 22.422 1.438 ( -2.297 0.000 5.498) 5.958 2.251 ( -2.435 0.000 2.007) 3.155 2.303 ( -9.404 0.000 0.322) 9.410 2.546 ( -2.399 0.000 -4.229) 4.862 2.785 ( 2.464 -0.000 -5.933) 6.425 2.793 ( -2.011 0.000 3.871) 4.363 3.072 ( 2.979 -0.000 7.348) 7.929 3.156 ( 0.633 0.000 -5.958) 5.992 3.239 ( 1.945 -0.000 -1.974) 2.771 3.390 ( 3.724 -0.000 5.127) 6.337 3.477 ( -9.014 0.000 2.028) 9.239 3.667 ( 4.185 -0.000 -4.348) 6.035 3.904 ( -4.574 0.000 -3.733) 5.904 4.139 ( -5.457 0.000 -2.706) 6.091 4.159 ( 2.334 -0.000 -4.146) 4.758 4.214 ( -3.078 0.000 0.119) 3.080 4.379 ( 7.735 -0.000 5.154) 9.295 4.717 ( 2.118 -0.000 -0.193) 2.127 5.098 ( 0.419 0.000 -3.535) 3.560 5.719 ( -0.398 -0.000 2.789) 2.818 6.442 ( -2.052 0.000 1.576) 2.588 6.833 ( 3.014 -0.000 15.800) 16.085 7.156 ( -0.077 -0.000 5.768) 5.768 7.219 ( 5.867 -0.000 10.120) 11.698 7.324 ( 0.080 -0.000 3.769) 3.770 8.234 ( 0.389 -0.000 1.774) 1.816 8.308 ( 1.656 -0.000 3.966) 4.298 ======================= Grid point 48 (44/100) ======================= q-point: (-0.34 0.34 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 1.479 -8.020 0.000) 8.155 1.141 ( 8.273 -0.830 0.000) 8.315 1.263 ( -0.811 7.145 -0.000) 7.191 1.565 ( 5.554 -1.898 0.000) 5.869 2.129 ( -4.526 -0.886 -0.000) 4.612 2.187 ( 0.065 1.497 -0.000) 1.499 2.632 ( -3.792 0.495 -0.000) 3.824 2.633 ( -0.285 -6.778 0.000) 6.784 2.876 ( 2.801 5.869 -0.000) 6.503 3.047 ( 4.776 0.521 0.000) 4.804 3.141 ( -0.047 4.788 -0.000) 4.788 3.279 ( -6.546 -0.727 -0.000) 6.586 3.309 ( 0.244 -0.890 0.000) 0.923 3.532 ( 5.505 -7.138 0.000) 9.014 3.827 ( -2.621 0.728 -0.000) 2.721 3.868 ( 4.911 -3.420 0.000) 5.984 4.008 ( -6.495 4.225 -0.000) 7.748 4.093 ( -3.078 1.546 -0.000) 3.445 4.235 ( -0.177 2.107 -0.000) 2.114 4.432 ( 2.494 -0.785 0.000) 2.614 4.766 ( 1.443 0.749 0.000) 1.625 5.174 ( 1.224 -1.196 0.000) 1.712 5.680 ( -0.373 -0.361 -0.000) 0.519 6.430 ( 2.688 -0.557 0.000) 2.745 6.725 ( 2.229 0.239 0.000) 2.242 7.057 ( -5.632 3.311 -0.000) 6.533 7.093 ( -0.242 0.048 -0.000) 0.247 7.293 ( -0.015 -0.019 -0.000) 0.025 8.230 ( 0.385 -0.064 0.000) 0.391 8.286 ( 0.415 0.260 0.000) 0.490 ======================= Grid point 50 (45/100) ======================= q-point: ( 0.16 -0.38 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -6.006 6.907 -12.838) 15.767 1.216 ( -8.933 6.424 -10.581) 15.266 1.475 ( 1.330 -9.081 -8.941) 12.813 1.821 ( 4.684 0.528 -16.895) 17.540 2.255 ( 0.384 -4.283 -0.566) 4.337 2.311 ( 5.848 -1.673 -1.620) 6.295 2.554 ( 1.733 8.833 4.030) 9.863 2.704 ( -5.869 -1.908 -0.282) 6.178 2.849 ( -1.027 3.346 4.890) 6.013 3.004 ( 0.661 -3.310 -2.317) 4.094 3.041 ( -2.075 0.231 11.481) 11.669 3.264 ( -2.333 -4.167 -6.233) 7.852 3.448 ( -3.137 -0.893 -1.812) 3.731 3.603 ( 6.215 2.629 -6.185) 9.154 3.671 ( 1.044 3.560 4.063) 5.502 3.768 ( -4.464 0.696 2.325) 5.081 4.010 ( 0.444 -1.653 7.237) 7.436 4.074 ( 3.973 -0.404 2.604) 4.768 4.284 ( 3.687 -1.092 -6.042) 7.161 4.501 ( -7.594 0.506 -5.301) 9.275 4.656 ( 1.439 -2.593 3.267) 4.412 4.994 ( -0.286 0.559 8.597) 8.620 5.818 ( -0.844 0.977 -6.171) 6.304 6.403 ( 1.807 -1.096 3.814) 4.360 7.217 ( -4.083 3.895 -17.948) 18.814 7.318 ( -0.870 0.286 -11.061) 11.099 7.457 ( -3.655 -3.114 -17.650) 18.292 7.504 ( -2.327 -0.804 -17.343) 17.517 8.280 ( 0.099 -0.267 -3.301) 3.313 8.395 ( -1.681 -0.563 -5.165) 5.461 ======================= Grid point 51 (46/100) ======================= q-point: (-0.10 -0.24 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -5.446 0.000 -16.063) 16.961 1.265 ( -3.618 0.000 -14.411) 14.858 1.862 ( 3.834 -0.000 -11.028) 11.676 2.125 ( 7.892 -0.000 8.267) 11.429 2.295 ( 0.445 -0.000 -2.075) 2.122 2.302 ( 1.927 -0.000 13.224) 13.364 2.535 ( -2.691 0.000 -7.321) 7.800 2.612 ( 0.671 -0.000 3.614) 3.676 2.650 ( -3.612 0.000 6.687) 7.600 2.717 ( -3.655 0.000 8.551) 9.299 3.100 ( -0.006 0.000 -10.534) 10.534 3.347 ( -2.040 0.000 4.513) 4.953 3.472 ( -0.537 0.000 -7.812) 7.830 3.503 ( -4.725 0.000 4.745) 6.697 3.731 ( -1.542 0.000 -11.325) 11.429 3.917 ( 0.257 -0.000 5.233) 5.239 3.921 ( 10.251 -0.000 -5.910) 11.832 4.126 ( 3.267 -0.000 0.426) 3.294 4.416 ( 2.956 -0.000 1.191) 3.187 4.425 ( -8.370 0.000 -5.780) 10.172 4.663 ( 1.433 -0.000 3.554) 3.832 4.746 ( -2.839 0.000 14.677) 14.949 5.930 ( -0.540 0.000 -8.523) 8.540 6.324 ( 0.835 -0.000 8.120) 8.162 7.397 ( -3.429 0.000 -18.793) 19.103 7.515 ( -1.602 0.000 -12.578) 12.680 7.746 ( -1.008 0.000 -12.375) 12.416 7.832 ( -2.908 0.000 -19.667) 19.880 8.363 ( 0.167 0.000 -4.226) 4.230 8.454 ( -1.076 0.000 -3.120) 3.301 ======================= Grid point 52 (47/100) ======================= q-point: (-0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -0.000 -12.617 -9.953) 16.071 1.510 ( -0.000 0.876 -15.902) 15.927 1.875 ( 0.000 -0.151 18.901) 18.901 1.982 ( 0.000 12.225 -10.832) 16.333 2.007 ( 0.000 -5.514 13.321) 14.417 2.334 ( 0.000 5.617 12.480) 13.686 2.479 ( -0.000 -0.124 -5.760) 5.761 2.514 ( 0.000 -0.617 1.708) 1.816 2.613 ( -0.000 -3.483 2.057) 4.045 2.670 ( -0.000 0.744 -1.370) 1.559 3.246 ( 0.000 -2.813 5.168) 5.884 3.384 ( -0.000 7.431 -10.349) 12.741 3.452 ( -0.000 -3.706 -4.408) 5.759 3.623 ( -0.000 -4.865 -5.907) 7.653 3.801 ( 0.000 4.120 -1.634) 4.432 3.908 ( -0.000 -2.209 -2.244) 3.148 4.145 ( -0.000 0.275 -4.931) 4.939 4.216 ( -0.000 0.185 -3.012) 3.018 4.368 ( 0.000 -0.008 15.307) 15.307 4.380 ( 0.000 1.026 3.407) 3.558 4.426 ( -0.000 0.069 -4.401) 4.402 4.557 ( 0.000 0.602 7.390) 7.415 6.089 ( -0.000 0.660 -8.307) 8.333 6.188 ( 0.000 -0.894 7.152) 7.208 7.720 ( -0.000 -0.738 -9.115) 9.145 7.769 ( -0.000 -2.822 -13.296) 13.593 7.874 ( -0.000 -0.769 -3.656) 3.736 8.044 ( -0.000 1.642 -4.908) 5.175 8.433 ( -0.000 0.032 -2.764) 2.764 8.466 ( 0.000 0.195 0.438) 0.479 ======================= Grid point 54 (48/100) ======================= q-point: ( 0.15 0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 3.977 5.137 12.410) 14.007 1.417 ( 5.839 5.720 10.592) 13.379 1.660 ( -3.282 -9.302 9.974) 14.028 1.967 ( -8.030 1.305 -2.013) 8.381 2.247 ( -2.026 -0.005 -4.782) 5.194 2.314 ( 0.486 -3.599 1.291) 3.854 2.460 ( -2.560 1.036 -7.084) 7.603 2.686 ( 2.518 -1.962 -6.922) 7.622 2.765 ( 2.665 3.798 -3.499) 5.811 2.799 ( 2.603 3.883 -5.458) 7.186 3.086 ( 0.589 -2.486 5.934) 6.460 3.370 ( 2.596 -2.637 2.179) 4.294 3.486 ( 2.045 0.038 1.396) 2.477 3.600 ( 3.482 0.698 0.970) 3.681 3.727 ( -7.709 0.281 6.541) 10.113 3.834 ( 2.971 2.491 6.163) 7.280 3.883 ( -1.271 -1.868 -4.752) 5.262 4.061 ( -2.896 1.678 1.571) 3.697 4.347 ( -2.548 -0.196 -0.636) 2.633 4.562 ( 3.352 -1.287 0.795) 3.678 4.605 ( -1.039 -0.884 -1.029) 1.709 4.801 ( 2.811 -0.525 -11.210) 11.569 5.951 ( 0.827 0.486 7.401) 7.463 6.304 ( -0.921 -0.063 -5.970) 6.041 7.521 ( 3.387 2.996 15.444) 16.092 7.555 ( 1.784 0.900 13.254) 13.404 7.777 ( 1.620 0.307 14.398) 14.492 7.869 ( 2.456 -1.691 16.593) 16.859 8.355 ( -0.303 -0.257 4.401) 4.419 8.475 ( 1.319 -0.416 2.782) 3.107 ======================= Grid point 55 (49/100) ======================= q-point: (-0.10 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 1.904 -0.000 13.661) 13.793 1.355 ( 7.442 -0.000 2.566) 7.872 1.550 ( 0.811 -0.000 8.298) 8.337 1.688 ( -5.056 0.000 12.251) 13.253 2.193 ( -4.240 0.000 2.760) 5.059 2.353 ( -1.953 0.000 7.277) 7.535 2.440 ( 1.717 -0.000 -5.354) 5.623 2.722 ( 1.924 -0.000 -5.226) 5.569 2.933 ( 3.796 -0.000 -0.841) 3.889 3.050 ( 0.136 0.000 -10.049) 10.050 3.051 ( 0.676 -0.000 0.640) 0.931 3.356 ( -2.125 0.000 5.932) 6.301 3.444 ( 0.146 -0.000 8.155) 8.156 3.505 ( -2.148 0.000 3.535) 4.137 3.639 ( 4.402 -0.000 -6.691) 8.010 3.867 ( 5.401 -0.000 2.030) 5.770 3.961 ( -5.855 0.000 -2.411) 6.332 4.044 ( 0.220 0.000 -8.438) 8.441 4.231 ( -2.443 0.000 5.990) 6.469 4.599 ( 2.022 -0.000 4.754) 5.166 4.632 ( -2.905 0.000 -6.751) 7.349 4.997 ( 0.781 0.000 -7.319) 7.360 5.828 ( 1.005 -0.000 6.716) 6.791 6.379 ( -1.215 0.000 -3.988) 4.169 7.294 ( 5.912 -0.000 18.968) 19.868 7.327 ( 0.286 -0.000 11.610) 11.614 7.481 ( 0.090 -0.000 13.812) 13.812 7.554 ( -2.303 -0.000 20.136) 20.267 8.281 ( -0.151 -0.000 2.926) 2.930 8.420 ( 0.211 -0.000 5.014) 5.019 ======================= Grid point 56 (50/100) ======================= q-point: (-0.36 0.47 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -3.415 -6.288 9.283) 11.720 1.289 ( -9.022 4.124 5.436) 11.311 1.378 ( 2.453 2.543 13.214) 13.678 1.504 ( -0.123 -3.507 2.273) 4.181 2.114 ( 2.053 -0.307 0.863) 2.249 2.231 ( 1.008 1.258 0.859) 1.826 2.587 ( 0.538 -3.557 -3.438) 4.976 2.775 ( 0.627 1.616 10.041) 10.190 2.902 ( 2.698 -0.009 -1.109) 2.917 3.036 ( -1.715 3.786 -0.084) 4.157 3.116 ( -1.938 3.557 -0.620) 4.098 3.251 ( -0.873 -1.883 -3.609) 4.163 3.391 ( 6.443 1.631 4.233) 7.880 3.559 ( 1.351 -4.507 -4.242) 6.335 3.841 ( -6.358 1.954 -2.943) 7.273 3.895 ( 4.425 -1.393 4.135) 6.215 3.920 ( 3.884 -2.467 -3.092) 5.544 4.039 ( -2.741 2.329 2.390) 4.318 4.165 ( -1.369 0.931 -4.558) 4.850 4.496 ( -3.020 -1.154 5.271) 6.183 4.705 ( -2.306 0.194 -4.822) 5.349 5.143 ( 0.918 -0.101 -4.965) 5.050 5.739 ( 1.223 0.115 4.375) 4.544 6.425 ( -1.409 -0.345 -2.404) 2.808 6.928 ( -5.851 1.803 19.761) 20.688 7.064 ( -3.554 -3.511 16.625) 17.359 7.154 ( -0.189 -0.195 6.788) 6.793 7.335 ( 0.316 0.110 4.464) 4.477 8.242 ( -0.085 0.134 1.009) 1.021 8.315 ( -1.625 -0.285 3.992) 4.319 ======================= Grid point 58 (51/100) ======================= q-point: ( 0.39 -0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -0.439 -2.754 0.000) 2.789 0.931 ( -15.038 3.092 -0.000) 15.353 1.082 ( -10.229 -2.526 -0.000) 10.536 1.398 ( -7.960 3.841 -0.000) 8.838 2.219 ( 6.352 -1.044 0.000) 6.437 2.301 ( 6.426 1.238 0.000) 6.544 2.644 ( -4.496 -4.933 -0.000) 6.674 2.716 ( 5.301 -1.124 0.000) 5.419 2.852 ( 2.438 8.503 -0.000) 8.845 2.903 ( -5.757 -1.483 -0.000) 5.945 3.130 ( 2.190 0.796 0.000) 2.330 3.296 ( -1.195 -0.161 -0.000) 1.205 3.491 ( 10.589 1.217 0.000) 10.659 3.524 ( -7.668 5.350 -0.000) 9.350 3.866 ( -4.136 4.067 -0.000) 5.800 3.892 ( 5.389 -0.908 0.000) 5.465 3.961 ( 2.241 -7.782 0.000) 8.099 4.140 ( 3.513 -3.421 0.000) 4.904 4.191 ( 0.256 -0.251 0.000) 0.358 4.354 ( -5.891 0.228 -0.000) 5.895 4.669 ( -6.012 -1.233 -0.000) 6.137 5.172 ( -1.370 1.233 -0.000) 1.844 5.727 ( 2.392 1.213 0.000) 2.682 6.291 ( -10.868 -4.964 -0.000) 11.948 6.654 ( -4.863 -5.406 -0.000) 7.272 6.970 ( 1.255 -1.636 0.000) 2.062 7.096 ( 0.283 -0.194 0.000) 0.343 7.296 ( 0.145 0.080 0.000) 0.166 8.224 ( -0.512 0.263 -0.000) 0.575 8.243 ( -2.480 -1.128 -0.000) 2.724 ======================= Grid point 60 (52/100) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -0.000 0.000 -19.681) 19.681 0.904 ( -0.000 0.000 -19.235) 19.235 1.685 ( -0.000 0.000 -10.742) 10.742 1.830 ( -0.000 0.000 -41.544) 41.544 2.322 ( -0.000 0.000 -1.438) 1.438 2.457 ( 0.000 -0.000 2.985) 2.985 2.474 ( 0.000 -0.000 11.678) 11.678 2.696 ( 0.000 -0.000 3.221) 3.221 2.726 ( 0.000 -0.000 4.189) 4.189 2.967 ( 0.000 -0.000 16.843) 16.843 3.072 ( 0.000 -0.000 5.033) 5.033 3.250 ( -0.000 0.000 -11.922) 11.922 3.413 ( 0.000 -0.000 4.541) 4.541 3.460 ( -0.000 0.000 -13.327) 13.327 3.661 ( 0.000 -0.000 13.259) 13.259 4.002 ( -0.000 0.000 -5.750) 5.750 4.040 ( 0.000 -0.000 6.361) 6.361 4.092 ( -0.000 0.000 -7.456) 7.456 4.210 ( 0.000 -0.000 3.149) 3.149 4.446 ( -0.000 0.000 -2.181) 2.181 4.678 ( -0.000 0.000 -2.991) 2.991 4.981 ( 0.000 -0.000 10.367) 10.367 5.783 ( -0.000 0.000 -5.385) 5.385 6.509 ( 0.000 -0.000 9.041) 9.041 7.038 ( -0.000 0.000 -14.994) 14.994 7.210 ( -0.000 0.000 -25.755) 25.755 7.323 ( -0.000 0.000 -16.572) 16.572 7.480 ( -0.000 0.000 -12.675) 12.675 8.287 ( -0.000 0.000 -3.659) 3.659 8.353 ( -0.000 0.000 -5.510) 5.510 ======================= Grid point 62 (53/100) ======================= q-point: (-0.62 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 2.280 -0.711 -12.118) 12.352 1.619 ( -1.730 5.277 -6.677) 8.685 1.742 ( -0.144 -0.708 -4.717) 4.773 1.867 ( -3.699 -5.810 9.075) 11.393 2.099 ( 1.040 -2.827 5.888) 6.614 2.181 ( 0.930 5.943 11.285) 12.788 2.429 ( -1.121 -1.230 -7.834) 8.009 2.576 ( 0.947 -0.498 6.500) 6.588 2.692 ( 1.436 0.330 -1.015) 1.789 2.784 ( 2.570 -1.396 6.996) 7.583 3.214 ( -0.435 4.825 -11.062) 12.077 3.380 ( 2.145 -4.861 4.393) 6.894 3.507 ( -0.500 -3.159 -1.454) 3.514 3.574 ( -3.164 4.634 6.263) 8.409 3.807 ( 0.898 1.827 -10.277) 10.477 3.903 ( -2.904 -1.096 -4.095) 5.138 3.978 ( -2.124 -1.371 -3.471) 4.294 4.102 ( -4.854 -0.415 5.134) 7.078 4.347 ( 3.714 -1.588 -5.018) 6.442 4.516 ( 4.449 1.205 10.019) 11.029 4.565 ( -0.211 1.142 -1.764) 2.112 4.606 ( 3.566 0.747 2.928) 4.674 6.084 ( 0.348 0.378 -6.407) 6.428 6.201 ( -0.349 -0.637 5.813) 5.858 7.776 ( 1.083 -0.435 -8.513) 8.593 7.814 ( 0.088 -0.979 -5.640) 5.725 7.987 ( 2.633 -1.883 -6.518) 7.278 8.036 ( 1.329 1.538 -3.109) 3.714 8.434 ( 0.098 0.152 -4.024) 4.028 8.485 ( 0.844 0.203 0.992) 1.318 ======================= Grid point 63 (54/100) ======================= q-point: ( 0.13 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 1.689 3.575 8.949) 9.783 1.618 ( -2.983 4.949 3.259) 6.634 1.770 ( -0.265 -6.292 4.556) 7.772 1.825 ( 1.711 -3.219 -1.141) 3.820 2.104 ( 2.255 0.594 -6.911) 7.293 2.203 ( -3.443 1.448 -8.941) 9.690 2.438 ( 0.706 -2.417 6.856) 7.304 2.579 ( 0.455 0.876 -6.966) 7.036 2.733 ( 0.382 -1.299 2.495) 2.839 2.811 ( 1.866 0.595 -4.735) 5.124 3.182 ( -2.520 2.671 8.769) 9.506 3.345 ( 1.918 4.097 -11.243) 12.119 3.504 ( 1.416 -3.247 3.616) 5.062 3.630 ( -1.811 -3.920 -3.668) 5.665 3.786 ( -3.056 -0.157 9.443) 9.927 3.897 ( -0.595 1.819 3.567) 4.048 3.933 ( 2.276 -1.242 -2.162) 3.376 4.014 ( -2.627 0.673 -1.921) 3.324 4.399 ( 4.801 1.784 7.751) 9.290 4.557 ( -2.505 -1.089 4.123) 4.946 4.590 ( 0.930 0.180 -4.596) 4.692 4.661 ( 0.860 -0.279 -9.887) 9.929 6.089 ( -0.056 0.063 6.152) 6.152 6.191 ( 0.174 0.189 -5.335) 5.341 7.788 ( 0.630 -0.001 7.953) 7.978 7.806 ( 0.798 0.477 6.609) 6.675 8.018 ( 2.139 0.463 5.869) 6.264 8.069 ( -0.272 -0.464 3.344) 3.387 8.437 ( -0.044 -0.090 4.394) 4.395 8.500 ( 0.250 -0.080 -1.805) 1.823 ======================= Grid point 64 (55/100) ======================= q-point: (-0.12 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -2.180 -0.000 13.653) 13.826 1.372 ( -5.908 0.000 4.750) 7.580 1.745 ( 3.111 -0.000 5.750) 6.537 1.939 ( 6.939 -0.000 5.962) 9.148 2.213 ( 0.370 -0.000 1.174) 1.231 2.259 ( -0.798 0.000 -9.348) 9.382 2.502 ( 0.610 -0.000 4.531) 4.572 2.647 ( 0.355 0.000 -6.259) 6.269 2.805 ( -2.383 0.000 -10.057) 10.335 2.841 ( 1.045 -0.000 -4.067) 4.199 3.105 ( -1.153 0.000 -2.879) 3.102 3.435 ( -1.101 -0.000 6.867) 6.955 3.537 ( -5.202 0.000 8.038) 9.575 3.571 ( 3.096 -0.000 -4.659) 5.594 3.622 ( 2.956 -0.000 0.927) 3.098 3.897 ( -1.713 0.000 4.711) 5.012 3.899 ( -0.922 0.000 -3.559) 3.676 4.073 ( 5.581 -0.000 1.181) 5.705 4.355 ( 3.309 -0.000 6.905) 7.657 4.445 ( -3.549 0.000 -3.132) 4.734 4.621 ( -2.960 0.000 0.268) 2.972 4.829 ( -2.024 0.000 -10.592) 10.784 5.969 ( 0.102 -0.000 6.330) 6.331 6.288 ( 0.387 0.000 -4.260) 4.278 7.576 ( -0.382 -0.000 13.639) 13.644 7.652 ( 2.384 -0.000 11.390) 11.637 7.832 ( 0.890 -0.000 16.471) 16.495 7.856 ( -3.556 0.000 17.090) 17.456 8.346 ( -0.205 -0.000 4.410) 4.415 8.485 ( -1.246 0.000 2.740) 3.010 ======================= Grid point 65 (56/100) ======================= q-point: ( 0.63 -0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -1.836 -7.745 14.544) 16.580 1.145 ( -8.936 -0.593 7.004) 11.369 1.615 ( 1.220 5.634 7.588) 9.529 1.846 ( 3.454 0.787 21.189) 21.483 2.215 ( 4.608 0.532 0.856) 4.717 2.254 ( -1.115 -0.915 2.362) 2.767 2.521 ( 2.585 0.009 -6.662) 7.146 2.825 ( -0.524 -2.282 -1.192) 2.628 2.898 ( -1.817 3.309 -9.482) 10.206 3.020 ( -1.291 -0.996 -0.843) 1.835 3.101 ( 1.172 1.908 -4.624) 5.137 3.159 ( -2.217 3.119 7.614) 8.521 3.411 ( -2.251 -2.762 -2.824) 4.546 3.628 ( 0.440 -0.915 -1.794) 2.061 3.727 ( 2.118 3.405 5.542) 6.841 3.888 ( 4.029 -2.313 -7.936) 9.196 3.932 ( -2.198 0.987 -1.337) 2.756 4.073 ( -1.115 0.670 -0.123) 1.307 4.246 ( 4.999 -0.291 10.165) 11.331 4.476 ( -7.170 -2.006 4.437) 8.667 4.558 ( -0.723 -1.129 -5.447) 5.610 5.011 ( -0.537 0.215 -10.447) 10.463 5.852 ( 0.069 0.501 5.498) 5.521 6.365 ( 0.392 -0.515 -2.143) 2.238 7.223 ( -11.590 -3.565 33.734) 35.848 7.313 ( -0.772 0.233 11.518) 11.546 7.453 ( 1.491 2.794 14.126) 14.477 7.493 ( 0.455 -0.172 15.451) 15.459 8.274 ( -0.075 0.039 2.836) 2.837 8.363 ( -2.632 -0.718 5.550) 6.184 ======================= Grid point 66 (57/100) ======================= q-point: ( 0.38 -0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -10.310 3.619 13.925) 17.700 0.992 ( 2.347 -12.108 11.536) 16.887 1.148 ( -9.466 1.218 30.284) 31.752 1.321 ( -5.126 14.327 5.510) 16.183 2.325 ( 4.799 -0.388 -2.584) 5.464 2.417 ( 5.768 -3.568 -0.599) 6.809 2.526 ( -4.702 -1.370 -2.020) 5.298 2.819 ( -1.934 4.237 -1.331) 4.844 2.865 ( 2.281 -1.827 5.159) 5.929 2.949 ( 3.920 1.670 4.103) 5.915 3.122 ( 0.926 1.477 -5.005) 5.299 3.235 ( -0.472 0.939 -4.111) 4.244 3.362 ( -7.415 3.152 -0.979) 8.116 3.697 ( 2.965 1.275 -1.451) 3.539 3.783 ( 2.816 -0.038 0.730) 2.910 3.848 ( 2.059 0.187 -6.060) 6.403 4.063 ( -1.456 -0.668 -1.425) 2.144 4.126 ( -2.321 -2.773 0.347) 3.633 4.225 ( 2.931 -2.476 -2.074) 4.361 4.308 ( -0.150 0.064 5.528) 5.530 4.556 ( -5.644 -2.951 2.931) 7.011 5.128 ( -0.579 1.273 -2.948) 3.263 5.771 ( 0.715 1.573 0.919) 1.957 6.306 ( -3.357 -10.062 19.940) 22.585 6.597 ( -9.086 -8.161 8.317) 14.776 7.119 ( 1.916 5.358 9.941) 11.454 7.152 ( -0.098 0.149 5.674) 5.677 7.337 ( 0.148 0.376 4.358) 4.377 8.224 ( -0.682 -0.490 2.367) 2.512 8.240 ( -1.708 -1.031 3.580) 4.099 ======================= Grid point 67 (58/100) ======================= q-point: ( 0.13 -0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.163 ( 0.000 7.867 -0.000) 7.867 0.218 ( 0.000 10.793 -0.000) 10.793 0.685 ( 0.000 33.785 -0.000) 33.785 1.294 ( -0.000 -14.312 0.000) 14.312 2.348 ( 0.000 5.076 -0.000) 5.076 2.543 ( -0.000 -6.284 0.000) 6.284 2.685 ( -0.000 -9.337 0.000) 9.337 2.804 ( -0.000 -1.010 0.000) 1.010 2.850 ( 0.000 7.741 -0.000) 7.741 2.867 ( -0.000 -1.020 0.000) 1.020 3.105 ( 0.000 0.720 -0.000) 0.720 3.243 ( 0.000 0.574 -0.000) 0.574 3.277 ( 0.000 1.633 -0.000) 1.633 3.621 ( 0.000 5.939 -0.000) 5.939 3.862 ( 0.000 2.086 -0.000) 2.086 3.972 ( -0.000 -3.460 0.000) 3.460 4.010 ( -0.000 -1.469 0.000) 1.469 4.213 ( 0.000 3.727 -0.000) 3.727 4.233 ( -0.000 -3.294 0.000) 3.294 4.339 ( -0.000 -1.379 0.000) 1.379 4.472 ( -0.000 -3.660 0.000) 3.660 5.108 ( 0.000 0.504 -0.000) 0.504 5.758 ( 0.000 1.390 -0.000) 1.390 6.260 ( -0.000 -13.386 0.000) 13.386 6.624 ( -0.000 -5.730 0.000) 5.730 6.928 ( 0.000 6.864 -0.000) 6.864 7.110 ( -0.000 -0.221 0.000) 0.221 7.298 ( 0.000 0.081 -0.000) 0.081 8.201 ( -0.000 -1.392 0.000) 1.392 8.202 ( 0.000 0.302 -0.000) 0.302 ======================= Grid point 70 (59/100) ======================= q-point: (-0.63 0.30 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.252 -0.427 -11.926) 11.936 1.422 ( 1.884 3.415 -8.217) 9.096 1.658 ( 1.507 -1.995 -5.810) 6.325 1.866 ( -4.869 -2.172 -1.045) 5.432 2.208 ( -0.846 0.604 0.336) 1.092 2.258 ( 0.186 -0.555 -5.492) 5.523 2.446 ( -0.240 1.891 13.019) 13.157 2.705 ( 0.673 -1.100 3.525) 3.753 2.806 ( 0.779 0.100 11.072) 11.100 2.945 ( 0.691 -1.127 5.651) 5.803 3.033 ( 0.240 1.014 -5.922) 6.013 3.365 ( 0.607 -0.089 -7.352) 7.378 3.552 ( 3.565 1.106 -3.183) 4.905 3.619 ( -3.196 -0.824 -4.931) 5.934 3.670 ( -0.772 -1.481 8.438) 8.601 3.762 ( -0.265 2.431 -2.754) 3.683 3.965 ( 3.157 -1.042 -1.010) 3.475 4.047 ( -3.410 -1.156 -1.567) 3.927 4.350 ( 1.535 -1.566 -5.447) 5.872 4.460 ( -3.382 2.484 2.104) 4.695 4.649 ( 1.924 0.410 0.756) 2.108 4.837 ( 1.382 0.278 9.568) 9.671 5.971 ( 0.303 -0.153 -6.546) 6.555 6.289 ( -0.386 0.024 4.665) 4.681 7.571 ( 0.499 -0.190 -13.638) 13.649 7.626 ( 0.392 -1.262 -12.372) 12.442 7.815 ( 0.892 -0.350 -16.917) 16.944 7.883 ( 1.407 0.728 -15.147) 15.229 8.345 ( -0.119 0.116 -4.516) 4.519 8.490 ( 0.697 0.216 -2.554) 2.656 ======================= Grid point 72 (60/100) ======================= q-point: (-0.13 -0.42 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -3.915 0.000 6.180) 7.315 1.502 ( 1.264 -0.000 15.139) 15.191 1.820 ( 0.048 0.000 -5.318) 5.318 1.954 ( -3.355 0.000 -7.627) 8.333 2.153 ( 7.286 -0.000 -6.982) 10.092 2.182 ( 0.529 -0.000 -0.445) 0.692 2.512 ( -1.237 0.000 -4.292) 4.467 2.564 ( 1.831 -0.000 -0.986) 2.080 2.674 ( -3.656 0.000 0.665) 3.716 2.832 ( -0.715 0.000 -4.711) 4.765 3.054 ( -1.800 0.000 9.069) 9.246 3.399 ( 3.707 -0.000 -9.987) 10.653 3.519 ( -4.246 0.000 1.891) 4.648 3.622 ( 0.725 -0.000 3.319) 3.397 3.792 ( 3.478 -0.000 9.008) 9.656 3.955 ( 2.069 -0.000 6.871) 7.176 3.963 ( 0.750 -0.000 0.304) 0.809 4.102 ( 5.619 -0.000 -7.839) 9.645 4.399 ( -5.137 0.000 6.019) 7.913 4.484 ( -4.142 0.000 -12.726) 13.383 4.529 ( 1.056 -0.000 3.730) 3.876 4.578 ( -4.529 0.000 0.358) 4.543 6.073 ( -0.661 -0.000 5.686) 5.724 6.215 ( 0.956 0.000 -5.652) 5.732 7.784 ( -0.756 -0.000 8.055) 8.090 7.825 ( -0.402 -0.000 2.831) 2.860 8.000 ( -2.381 0.000 2.476) 3.435 8.045 ( -0.394 -0.000 6.416) 6.428 8.430 ( -0.322 -0.000 4.369) 4.381 8.480 ( -1.038 0.000 -0.468) 1.138 ======================= Grid point 73 (61/100) ======================= q-point: ( 0.61 -0.28 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -2.809 -2.717 10.561) 11.261 1.266 ( 0.756 -8.013 15.389) 17.367 1.767 ( 0.496 7.120 7.811) 10.581 2.120 ( 0.998 -4.693 -3.559) 5.974 2.248 ( 3.094 4.776 -8.858) 10.528 2.359 ( 0.677 6.021 0.963) 6.135 2.497 ( 6.332 0.771 -1.283) 6.507 2.572 ( -5.072 -0.949 -4.608) 6.918 2.806 ( -0.839 -5.358 2.367) 5.917 2.856 ( -0.159 -0.193 -12.266) 12.269 2.985 ( -3.397 2.333 -6.781) 7.935 3.270 ( -4.546 -0.126 10.106) 11.082 3.480 ( 2.191 1.786 8.233) 8.704 3.590 ( -2.505 1.997 3.962) 5.095 3.781 ( 2.773 -1.847 -9.423) 9.995 3.910 ( 3.285 -2.618 2.905) 5.107 3.966 ( 4.366 2.090 3.958) 6.252 4.107 ( -1.223 0.980 5.789) 5.997 4.365 ( -6.289 0.125 5.133) 8.119 4.427 ( 0.185 -0.480 -2.721) 2.770 4.541 ( 1.554 -2.623 0.578) 3.103 4.716 ( -2.319 -0.510 -16.482) 16.652 5.949 ( -0.670 0.254 5.799) 5.844 6.326 ( 0.971 0.219 -4.218) 4.334 7.535 ( -1.073 0.276 13.391) 13.437 7.675 ( 0.122 1.890 11.294) 11.452 7.699 ( -3.135 -1.936 26.774) 27.027 7.805 ( -0.959 2.793 13.282) 13.606 8.346 ( 0.065 -0.410 4.342) 4.361 8.417 ( -1.533 -0.672 4.346) 4.657 ======================= Grid point 74 (62/100) ======================= q-point: ( 0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 0.286 16.742) 16.745 1.253 ( -0.000 -15.909 12.888) 20.474 1.331 ( 0.000 20.873 7.377) 22.138 1.833 ( 0.000 0.509 38.041) 38.045 2.328 ( -0.000 -6.578 -3.195) 7.313 2.397 ( 0.000 2.986 -3.606) 4.682 2.477 ( -0.000 -0.896 -0.206) 0.919 2.702 ( -0.000 4.731 -9.852) 10.929 2.947 ( -0.000 -1.976 -6.693) 6.979 2.964 ( 0.000 5.140 -1.694) 5.412 3.085 ( -0.000 1.669 -10.063) 10.200 3.146 ( -0.000 -2.916 1.483) 3.271 3.279 ( 0.000 1.070 8.204) 8.274 3.576 ( -0.000 -1.854 -6.387) 6.650 3.824 ( 0.000 7.097 1.991) 7.371 3.974 ( -0.000 -1.829 -4.254) 4.630 4.050 ( 0.000 2.001 4.128) 4.587 4.053 ( 0.000 -1.912 8.001) 8.227 4.138 ( -0.000 -5.089 -6.330) 8.122 4.437 ( 0.000 1.168 2.351) 2.625 4.587 ( -0.000 -4.096 4.411) 6.019 4.985 ( -0.000 0.094 -11.774) 11.774 5.821 ( 0.000 1.560 4.482) 4.746 6.431 ( -0.000 -1.946 -4.640) 5.032 7.031 ( 0.000 -8.405 42.046) 42.878 7.294 ( 0.000 -0.286 10.413) 10.417 7.345 ( 0.000 9.035 10.911) 14.166 7.504 ( 0.000 0.273 12.988) 12.991 8.279 ( 0.000 -0.248 3.557) 3.566 8.315 ( 0.000 -1.586 6.081) 6.284 ======================= Grid point 76 (63/100) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 8.600 -0.000 0.000) 8.600 0.853 ( 17.630 -0.000 0.000) 17.630 1.234 ( 23.238 -0.000 0.000) 23.238 1.385 ( -1.988 0.000 -0.000) 1.988 2.236 ( -3.761 0.000 -0.000) 3.761 2.300 ( -11.141 0.000 -0.000) 11.141 2.592 ( -3.327 0.000 -0.000) 3.327 2.746 ( -5.714 0.000 -0.000) 5.714 2.896 ( 2.422 -0.000 0.000) 2.422 2.936 ( 5.619 -0.000 0.000) 5.619 3.218 ( 1.313 -0.000 0.000) 1.313 3.263 ( 0.768 -0.000 0.000) 0.768 3.341 ( 4.568 -0.000 0.000) 4.568 3.458 ( -10.725 0.000 -0.000) 10.725 3.712 ( 5.880 -0.000 0.000) 5.880 3.930 ( -6.236 0.000 -0.000) 6.236 4.157 ( -1.756 0.000 -0.000) 1.756 4.169 ( -5.309 0.000 -0.000) 5.309 4.271 ( 0.083 -0.000 0.000) 0.083 4.325 ( 6.825 -0.000 0.000) 6.825 4.712 ( 4.823 -0.000 0.000) 4.823 5.129 ( 1.348 -0.000 0.000) 1.348 5.696 ( -1.607 0.000 -0.000) 1.607 6.410 ( -0.829 0.000 -0.000) 0.829 6.669 ( 1.778 -0.000 0.000) 1.778 7.101 ( -0.418 0.000 -0.000) 0.418 7.133 ( 4.609 -0.000 0.000) 4.609 7.294 ( -0.096 0.000 -0.000) 0.096 8.217 ( 0.695 -0.000 0.000) 0.695 8.268 ( 1.689 -0.000 0.000) 1.689 ======================= Grid point 80 (64/100) ======================= q-point: (-0.15 -0.29 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -3.021 0.000 -11.266) 11.664 1.541 ( -2.179 0.000 -15.177) 15.332 1.858 ( 2.560 -0.000 16.473) 16.670 1.932 ( 0.618 -0.000 12.285) 12.301 2.105 ( 1.779 -0.000 -7.363) 7.575 2.318 ( 3.004 -0.000 4.299) 5.245 2.468 ( 0.617 -0.000 2.844) 2.910 2.569 ( -0.016 -0.000 0.446) 0.447 2.610 ( -5.910 0.000 1.961) 6.227 2.695 ( -1.615 0.000 -3.541) 3.892 3.234 ( -1.305 -0.000 7.920) 8.027 3.317 ( 5.458 -0.000 -8.619) 10.202 3.526 ( 0.528 -0.000 1.863) 1.937 3.592 ( -5.050 0.000 -9.374) 10.648 3.858 ( -0.992 0.000 -2.890) 3.056 3.894 ( -1.004 0.000 -3.649) 3.785 4.058 ( 6.962 -0.000 -8.659) 11.111 4.138 ( 5.176 -0.000 1.095) 5.290 4.358 ( 2.721 -0.000 3.169) 4.177 4.435 ( -5.369 0.000 9.820) 11.192 4.517 ( -5.969 0.000 2.092) 6.325 4.577 ( -1.048 0.000 5.105) 5.211 6.094 ( 0.139 0.000 -8.271) 8.272 6.180 ( -0.150 -0.000 6.893) 6.894 7.730 ( -1.594 0.000 -8.888) 9.030 7.748 ( -0.995 0.000 -14.602) 14.635 7.892 ( -2.268 0.000 -3.402) 4.089 8.067 ( -0.572 0.000 -4.822) 4.856 8.435 ( -0.135 0.000 -2.955) 2.958 8.475 ( -0.655 0.000 1.017) 1.210 ======================= Grid point 81 (65/100) ======================= q-point: ( 0.60 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.000 -6.470 10.114) 12.006 1.575 ( 0.000 -4.082 15.076) 15.618 1.821 ( -0.000 1.868 -12.438) 12.577 1.968 ( -0.000 -8.088 -8.783) 11.940 2.087 ( 0.000 10.663 2.131) 10.873 2.215 ( 0.000 6.410 -7.591) 9.935 2.480 ( 0.000 -0.167 1.389) 1.399 2.600 ( -0.000 0.135 -6.480) 6.482 2.627 ( -0.000 -1.028 -4.731) 4.841 2.759 ( -0.000 3.307 -7.016) 7.756 3.078 ( 0.000 -6.270 13.502) 14.887 3.386 ( 0.000 2.678 6.171) 6.727 3.578 ( -0.000 -5.008 -7.209) 8.778 3.595 ( 0.000 2.475 3.766) 4.506 3.813 ( 0.000 4.261 10.357) 11.199 4.009 ( -0.000 2.079 -8.237) 8.496 4.062 ( 0.000 -3.527 9.387) 10.027 4.198 ( 0.000 -0.769 1.441) 1.634 4.360 ( -0.000 0.039 -4.627) 4.627 4.390 ( -0.000 1.235 -8.853) 8.939 4.409 ( 0.000 -0.628 7.457) 7.484 4.506 ( -0.000 -1.730 -4.588) 4.903 6.059 ( 0.000 -0.550 6.474) 6.497 6.232 ( -0.000 0.910 -6.608) 6.670 7.750 ( 0.000 0.476 9.272) 9.284 7.805 ( 0.000 -0.507 1.071) 1.185 7.963 ( 0.000 -1.651 2.170) 2.727 7.995 ( 0.000 3.527 8.217) 8.942 8.425 ( 0.000 -0.351 3.547) 3.564 8.454 ( 0.000 -0.279 0.796) 0.843 ======================= Grid point 84 (66/100) ======================= q-point: (-0.16 0.27 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 2.688 -0.000 11.880) 12.180 1.264 ( 12.348 -0.000 9.683) 15.692 1.407 ( -0.617 -0.000 6.117) 6.148 1.519 ( -3.080 0.000 1.271) 3.332 2.146 ( -4.986 0.000 1.843) 5.316 2.233 ( 0.040 -0.000 4.234) 4.234 2.531 ( 0.970 -0.000 -3.337) 3.476 2.760 ( -0.204 -0.000 10.973) 10.975 2.837 ( 2.287 -0.000 -6.727) 7.105 3.130 ( 1.835 -0.000 2.510) 3.109 3.174 ( 0.992 0.000 -6.496) 6.571 3.270 ( -2.253 0.000 1.546) 2.733 3.319 ( -1.871 0.000 4.555) 4.924 3.455 ( 2.584 -0.000 1.672) 3.078 3.771 ( 5.583 -0.000 -6.085) 8.258 3.847 ( -0.633 0.000 0.841) 1.053 4.013 ( -6.831 0.000 -2.688) 7.341 4.135 ( -3.303 0.000 2.787) 4.321 4.198 ( 0.039 0.000 -6.146) 6.146 4.489 ( 2.655 -0.000 5.850) 6.424 4.737 ( -0.188 0.000 -3.887) 3.891 5.113 ( 1.169 -0.000 -4.606) 4.752 5.719 ( 0.473 -0.000 4.339) 4.365 6.426 ( 0.016 0.000 -0.760) 0.760 6.908 ( 4.419 -0.000 17.690) 18.234 7.153 ( -0.213 -0.000 6.365) 6.368 7.218 ( -6.303 0.000 13.153) 14.586 7.328 ( 0.326 -0.000 4.045) 4.058 8.241 ( 0.248 -0.000 1.279) 1.303 8.329 ( 0.204 -0.000 3.929) 3.935 ======================= Grid point 85 (67/100) ======================= q-point: (-0.41 0.41 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -3.204 -7.549 0.000) 8.201 1.179 ( -4.622 0.720 -0.000) 4.678 1.259 ( 0.652 6.440 -0.000) 6.473 1.515 ( -8.449 -4.071 -0.000) 9.379 2.108 ( 2.340 -0.360 0.000) 2.367 2.233 ( 2.959 0.238 0.000) 2.969 2.615 ( 2.235 -0.209 0.000) 2.245 2.654 ( 1.777 -0.835 0.000) 1.963 2.928 ( 2.478 4.025 -0.000) 4.726 3.009 ( -6.693 -1.009 -0.000) 6.768 3.145 ( 0.516 5.133 -0.000) 5.159 3.303 ( -0.705 -1.120 0.000) 1.324 3.315 ( 8.201 0.696 0.000) 8.231 3.630 ( 3.609 -6.156 0.000) 7.136 3.814 ( 1.392 0.196 0.000) 1.406 3.864 ( -6.600 1.614 -0.000) 6.795 3.963 ( 3.081 -0.199 0.000) 3.087 4.040 ( -1.371 0.534 -0.000) 1.471 4.216 ( -1.600 0.738 -0.000) 1.762 4.433 ( -2.347 -0.748 -0.000) 2.463 4.752 ( -2.815 0.198 -0.000) 2.822 5.191 ( 0.440 -0.398 0.000) 0.593 5.696 ( 1.891 0.287 0.000) 1.913 6.449 ( -2.266 -0.232 -0.000) 2.278 6.726 ( -8.370 1.656 -0.000) 8.532 6.894 ( -2.833 -4.328 0.000) 5.173 7.090 ( 0.010 -0.049 0.000) 0.050 7.294 ( 0.113 0.022 0.000) 0.116 8.233 ( -0.069 0.068 -0.000) 0.097 8.274 ( -1.684 -0.251 -0.000) 1.702 ======================= Grid point 89 (68/100) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -0.000 0.000 -17.656) 17.656 1.227 ( -0.000 0.000 -15.311) 15.311 1.903 ( -0.000 0.000 -11.886) 11.886 2.206 ( 0.000 -0.000 15.492) 15.492 2.323 ( 0.000 -0.000 15.865) 15.865 2.356 ( -0.000 0.000 -2.372) 2.372 2.433 ( -0.000 0.000 -16.604) 16.604 2.625 ( 0.000 -0.000 7.443) 7.443 2.644 ( 0.000 -0.000 10.944) 10.944 2.653 ( 0.000 -0.000 0.870) 0.870 3.105 ( -0.000 0.000 -13.072) 13.072 3.325 ( 0.000 -0.000 4.809) 4.809 3.445 ( 0.000 -0.000 7.106) 7.106 3.467 ( -0.000 0.000 -9.256) 9.256 3.716 ( -0.000 0.000 -12.050) 12.050 3.921 ( 0.000 -0.000 5.916) 5.916 4.108 ( 0.000 -0.000 1.827) 1.827 4.112 ( -0.000 0.000 -5.840) 5.840 4.308 ( -0.000 0.000 -8.941) 8.941 4.450 ( 0.000 -0.000 1.842) 1.842 4.676 ( 0.000 -0.000 3.331) 3.331 4.713 ( 0.000 -0.000 17.117) 17.117 5.925 ( -0.000 0.000 -8.838) 8.838 6.333 ( 0.000 -0.000 8.977) 8.977 7.361 ( -0.000 0.000 -19.576) 19.576 7.496 ( -0.000 0.000 -12.658) 12.658 7.736 ( -0.000 0.000 -11.747) 11.747 7.796 ( -0.000 0.000 -22.083) 22.083 8.364 ( -0.000 0.000 -4.178) 4.178 8.442 ( -0.000 0.000 -3.334) 3.334 ======================= Grid point 93 (69/100) ======================= q-point: (-0.17 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -4.085 0.000 13.818) 14.409 1.325 ( -8.502 0.000 0.027) 8.502 1.607 ( 3.821 -0.000 8.907) 9.692 1.733 ( 7.288 -0.000 15.407) 17.044 2.156 ( 0.709 -0.000 3.105) 3.185 2.299 ( -2.927 0.000 5.224) 5.988 2.480 ( 2.253 -0.000 -4.940) 5.429 2.756 ( 1.283 -0.000 -5.507) 5.654 2.987 ( 1.665 -0.000 -3.113) 3.530 3.029 ( -2.406 0.000 -10.671) 10.939 3.073 ( 1.287 -0.000 2.001) 2.379 3.268 ( -3.758 0.000 8.809) 9.577 3.444 ( -3.744 0.000 -0.096) 3.745 3.527 ( 5.617 -0.000 4.928) 7.473 3.733 ( 4.291 -0.000 -6.574) 7.851 3.853 ( -4.221 0.000 -0.846) 4.305 3.967 ( 1.761 -0.000 1.227) 2.147 4.047 ( 2.164 -0.000 -3.304) 3.949 4.199 ( -0.633 -0.000 7.815) 7.840 4.575 ( -4.063 0.000 4.163) 5.817 4.579 ( -2.068 0.000 -8.232) 8.488 5.013 ( 0.566 0.000 -8.470) 8.489 5.846 ( 0.741 -0.000 6.428) 6.471 6.362 ( -0.476 0.000 -3.577) 3.609 7.325 ( -0.561 -0.000 11.987) 12.001 7.404 ( 4.773 -0.000 19.056) 19.645 7.431 ( -9.463 0.000 25.773) 27.455 7.484 ( 0.201 -0.000 13.426) 13.428 8.278 ( -0.124 -0.000 2.677) 2.680 8.405 ( -1.711 0.000 5.185) 5.460 ======================= Grid point 94 (70/100) ======================= q-point: ( 0.57 -0.46 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -3.640 -10.266 10.536) 15.154 1.027 ( -14.738 1.774 4.822) 15.608 1.377 ( -6.323 2.227 22.186) 23.177 1.495 ( 1.935 1.823 6.198) 6.744 2.206 ( 6.539 -0.380 0.231) 6.554 2.256 ( 1.236 -2.696 -1.638) 3.388 2.619 ( 1.956 2.878 -3.891) 5.220 2.785 ( 0.865 1.321 5.583) 5.802 2.911 ( -2.495 -1.226 2.957) 4.059 3.001 ( 0.496 5.775 2.274) 6.226 3.112 ( 0.282 0.912 -4.269) 4.375 3.240 ( -0.007 -0.862 -4.882) 4.958 3.516 ( 2.119 1.284 -4.312) 4.973 3.597 ( 4.769 -0.418 2.636) 5.465 3.716 ( -4.332 -1.626 -3.649) 5.893 3.931 ( -2.368 2.634 0.365) 3.561 4.019 ( 4.820 -1.968 -2.782) 5.903 4.044 ( 4.002 -1.522 7.394) 8.545 4.133 ( -1.119 -0.599 -4.129) 4.319 4.393 ( -6.620 -1.359 3.963) 7.835 4.634 ( -4.709 -0.492 -2.392) 5.305 5.155 ( 0.190 0.596 -4.463) 4.507 5.770 ( 1.675 0.731 2.737) 3.291 6.341 ( -8.250 -1.374 7.655) 11.338 6.660 ( -13.878 -6.656 18.519) 24.080 7.116 ( 4.507 1.527 13.683) 14.486 7.152 ( 0.164 -0.201 6.898) 6.903 7.341 ( 0.250 0.325 4.665) 4.683 8.237 ( -0.443 0.218 1.216) 1.313 8.266 ( -2.865 -0.869 4.077) 5.058 ======================= Grid point 95 (71/100) ======================= q-point: ( 0.32 -0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -15.712 5.594 -0.000) 16.678 0.633 ( -20.925 3.174 -0.000) 21.165 0.920 ( 0.603 -16.333 0.000) 16.344 1.297 ( -3.151 16.871 -0.000) 17.163 2.348 ( 5.426 0.333 0.000) 5.436 2.427 ( 5.436 -3.513 0.000) 6.473 2.550 ( -4.532 -3.696 -0.000) 5.848 2.802 ( 0.877 -1.432 0.000) 1.679 2.817 ( -0.735 -1.462 0.000) 1.636 2.920 ( 4.193 7.615 -0.000) 8.693 3.166 ( 1.072 2.374 -0.000) 2.605 3.273 ( -0.952 0.790 -0.000) 1.236 3.371 ( -6.574 3.289 -0.000) 7.351 3.709 ( 10.780 0.897 0.000) 10.817 3.772 ( -4.865 3.010 -0.000) 5.721 3.980 ( -0.113 -4.532 0.000) 4.534 3.998 ( 2.721 -0.638 0.000) 2.795 4.155 ( -0.057 -3.561 0.000) 3.561 4.242 ( -2.964 0.603 -0.000) 3.025 4.256 ( 3.677 -2.170 0.000) 4.270 4.519 ( -8.440 -2.304 -0.000) 8.749 5.141 ( -1.466 1.422 -0.000) 2.042 5.772 ( 1.775 1.660 0.000) 2.431 6.048 ( -11.328 -16.898 -0.000) 20.343 6.562 ( -3.426 -5.008 -0.000) 6.068 7.019 ( 2.845 4.387 -0.000) 5.229 7.102 ( 0.226 -0.284 0.000) 0.363 7.299 ( 0.118 0.111 0.000) 0.162 8.191 ( -2.257 -1.799 -0.000) 2.886 8.214 ( -0.413 0.382 -0.000) 0.562 ======================= Grid point 99 (72/100) ======================= q-point: (-0.69 0.24 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.973 -2.898 -11.175) 11.586 1.607 ( 0.819 5.940 -10.002) 11.661 1.738 ( 0.164 2.348 0.024) 2.354 1.782 ( -3.813 -5.951 7.203) 10.091 2.124 ( 0.901 -1.186 4.750) 4.978 2.198 ( 0.509 2.067 10.887) 11.093 2.416 ( -0.277 -0.306 -9.442) 9.451 2.589 ( 0.316 -0.402 8.116) 8.132 2.717 ( 0.731 0.302 -2.179) 2.318 2.820 ( 0.928 -0.415 7.031) 7.104 3.207 ( -0.210 1.635 -11.130) 11.251 3.421 ( 1.837 -2.716 8.426) 9.042 3.479 ( -2.038 -1.453 -0.498) 2.552 3.544 ( 0.004 3.148 3.776) 4.916 3.780 ( -1.896 0.551 -9.607) 9.808 3.896 ( 1.350 0.581 -6.557) 6.719 3.955 ( -0.710 -2.099 3.887) 4.474 4.013 ( -3.044 0.700 3.444) 4.650 4.441 ( 4.859 -2.345 -7.471) 9.215 4.528 ( -3.170 1.800 -5.513) 6.609 4.586 ( 2.020 0.623 5.841) 6.212 4.656 ( 1.149 0.216 8.740) 8.818 6.089 ( 0.137 0.102 -5.895) 5.898 6.195 ( -0.166 -0.194 5.247) 5.253 7.790 ( 0.325 -0.144 -7.881) 7.889 7.815 ( 0.027 -0.382 -5.661) 5.674 8.029 ( 1.205 -0.612 -5.941) 6.093 8.058 ( 0.697 0.527 -3.274) 3.388 8.435 ( 0.022 0.060 -4.516) 4.517 8.498 ( 0.355 0.071 1.669) 1.708 ======================= Grid point 102 (73/100) ======================= q-point: ( 0.81 -0.48 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -1.283 -0.000 16.357) 16.407 1.250 ( -5.477 0.000 6.797) 8.729 1.802 ( 2.224 -0.000 5.083) 5.548 2.047 ( 2.569 -0.000 0.677) 2.657 2.234 ( 1.822 -0.000 -0.937) 2.049 2.316 ( 7.076 -0.000 -7.475) 10.293 2.505 ( -0.380 -0.000 8.803) 8.811 2.642 ( -1.311 0.000 -9.650) 9.739 2.732 ( -4.182 0.000 -6.933) 8.096 2.861 ( 0.960 0.000 -5.845) 5.923 3.071 ( -2.268 0.000 -6.036) 6.448 3.407 ( -7.283 0.000 8.900) 11.501 3.444 ( 1.945 -0.000 8.704) 8.919 3.614 ( 1.103 -0.000 -0.971) 1.469 3.700 ( 4.068 -0.000 -4.874) 6.348 3.879 ( -0.820 0.000 -0.539) 0.981 3.896 ( 2.045 -0.000 5.913) 6.256 4.143 ( 0.814 -0.000 3.448) 3.543 4.383 ( 0.506 -0.000 -0.947) 1.074 4.454 ( 3.501 -0.000 1.532) 3.821 4.525 ( -6.418 0.000 3.199) 7.171 4.771 ( -3.344 0.000 -14.231) 14.619 5.965 ( -0.525 -0.000 5.765) 5.789 6.304 ( 1.128 -0.000 -3.777) 3.942 7.560 ( -1.093 -0.000 13.721) 13.764 7.683 ( 0.748 -0.000 10.534) 10.560 7.768 ( -4.841 0.000 22.425) 22.941 7.842 ( 0.074 -0.000 15.100) 15.101 8.343 ( -0.115 -0.000 4.334) 4.336 8.449 ( -2.087 0.000 3.622) 4.180 ======================= Grid point 104 (74/100) ======================= q-point: ( 0.56 -0.34 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -1.653 -7.619 15.497) 17.348 1.011 ( -3.538 -4.199 13.022) 14.132 1.625 ( -0.024 8.039 6.354) 10.247 1.865 ( -0.793 1.106 32.931) 32.959 2.220 ( -1.061 -3.378 -1.797) 3.970 2.348 ( 7.031 0.155 -1.653) 7.224 2.562 ( 0.154 5.980 -4.101) 7.253 2.792 ( -2.936 0.833 -9.580) 10.054 2.874 ( 0.819 -3.497 -6.941) 7.815 3.004 ( -0.552 -0.238 4.878) 4.915 3.119 ( 0.546 2.101 -7.360) 7.673 3.146 ( 0.891 4.487 0.234) 4.581 3.351 ( -3.575 -1.968 -0.340) 4.095 3.575 ( -2.979 -0.502 -1.791) 3.512 3.859 ( 8.382 2.100 5.366) 10.172 3.909 ( 0.221 0.227 -0.439) 0.541 3.953 ( 1.837 -0.403 -5.716) 6.018 4.039 ( -1.368 -2.268 -1.251) 2.929 4.254 ( -7.578 0.814 5.434) 9.361 4.401 ( 2.915 -1.834 5.853) 6.791 4.538 ( -1.514 -2.013 -0.137) 2.523 4.996 ( -0.802 0.073 -12.129) 12.156 5.851 ( -0.155 0.926 4.283) 4.385 6.384 ( 1.446 -0.723 -1.391) 2.133 6.992 ( -9.934 -5.713 43.752) 45.228 7.298 ( -0.627 0.017 10.683) 10.702 7.472 ( 0.357 3.308 9.997) 10.536 7.509 ( 0.902 1.477 16.322) 16.413 8.273 ( -0.007 -0.098 3.138) 3.139 8.312 ( -2.153 -1.075 6.086) 6.545 ======================= Grid point 105 (75/100) ======================= q-point: ( 0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 0.000 2.362 20.819) 20.953 1.014 ( 0.000 3.565 42.442) 42.591 1.038 ( -0.000 -18.949 8.895) 20.933 1.267 ( 0.000 22.535 2.498) 22.673 2.392 ( -0.000 -3.713 -2.803) 4.652 2.456 ( 0.000 2.417 -2.379) 3.391 2.482 ( -0.000 -3.753 -0.459) 3.781 2.792 ( 0.000 2.455 -0.493) 2.504 2.891 ( 0.000 -1.498 4.959) 5.181 3.001 ( 0.000 0.528 1.246) 1.354 3.171 ( 0.000 5.954 -1.073) 6.050 3.219 ( -0.000 0.784 -2.136) 2.275 3.250 ( -0.000 0.857 -5.713) 5.777 3.677 ( -0.000 0.990 -3.158) 3.309 3.871 ( -0.000 0.667 -6.097) 6.133 3.928 ( 0.000 -1.878 2.852) 3.415 3.976 ( 0.000 3.015 3.237) 4.423 4.080 ( -0.000 -3.276 -5.360) 6.282 4.254 ( -0.000 -3.663 -4.478) 5.785 4.360 ( 0.000 2.004 5.184) 5.558 4.467 ( 0.000 -5.261 7.246) 8.954 5.121 ( -0.000 1.276 -2.409) 2.726 5.778 ( 0.000 1.635 0.142) 1.641 6.262 ( 0.000 -16.756 33.563) 37.513 6.502 ( -0.000 -3.678 -2.660) 4.539 7.144 ( 0.000 7.208 9.080) 11.593 7.150 ( 0.000 -0.276 4.897) 4.904 7.338 ( 0.000 0.300 4.485) 4.495 8.210 ( 0.000 -1.946 4.394) 4.806 8.227 ( 0.000 0.183 1.873) 1.882 ======================= Grid point 111 (76/100) ======================= q-point: (-0.21 -0.35 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -2.288 0.000 7.314) 7.664 1.529 ( 1.167 -0.000 17.629) 17.668 1.827 ( 0.498 0.000 -11.401) 11.412 1.901 ( -1.717 0.000 -9.409) 9.565 2.180 ( -0.498 -0.000 3.728) 3.761 2.286 ( 5.181 -0.000 -9.998) 11.260 2.489 ( -0.959 0.000 -1.296) 1.612 2.597 ( 1.464 -0.000 -3.455) 3.752 2.602 ( -3.018 0.000 -2.636) 4.007 2.809 ( -1.333 0.000 -7.431) 7.550 3.027 ( -0.857 -0.000 13.429) 13.457 3.444 ( -2.885 0.000 6.524) 7.133 3.478 ( 3.671 -0.000 -8.519) 9.277 3.626 ( -0.236 -0.000 2.395) 2.407 3.851 ( 1.840 -0.000 7.249) 7.479 3.993 ( 1.687 -0.000 10.697) 10.829 3.999 ( 2.499 -0.000 -4.256) 4.936 4.193 ( 1.705 -0.000 -1.584) 2.327 4.329 ( -0.128 0.000 -1.577) 1.583 4.411 ( -2.488 0.000 -10.903) 11.183 4.479 ( -4.825 0.000 4.824) 6.823 4.519 ( -1.822 0.000 -0.574) 1.910 6.060 ( -0.575 -0.000 5.931) 5.959 6.233 ( 0.742 0.000 -6.230) 6.274 7.765 ( -0.916 -0.000 8.915) 8.962 7.810 ( -0.892 0.000 1.278) 1.559 7.960 ( -1.377 0.000 1.800) 2.266 8.036 ( -0.374 -0.000 6.953) 6.963 8.423 ( -0.257 -0.000 3.991) 3.999 8.460 ( -0.831 0.000 0.565) 1.005 ======================= Grid point 112 (77/100) ======================= q-point: ( 0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 0.000 -2.914 11.003) 11.383 1.276 ( 0.000 -8.709 15.830) 18.067 1.770 ( 0.000 7.890 8.977) 11.951 2.127 ( -0.000 -5.683 -5.724) 8.066 2.289 ( 0.000 8.211 -7.945) 11.425 2.389 ( -0.000 2.598 -9.823) 10.160 2.466 ( -0.000 -0.564 0.227) 0.608 2.611 ( 0.000 2.449 11.759) 12.012 2.802 ( -0.000 -6.478 -1.117) 6.574 2.828 ( -0.000 1.040 -15.652) 15.686 2.947 ( -0.000 1.364 -8.351) 8.461 3.222 ( 0.000 -0.763 10.109) 10.137 3.524 ( 0.000 3.415 11.553) 12.048 3.543 ( 0.000 2.087 1.647) 2.659 3.810 ( -0.000 -1.983 -8.830) 9.050 3.943 ( -0.000 -5.613 2.201) 6.029 4.023 ( 0.000 5.107 3.803) 6.368 4.135 ( 0.000 -0.526 3.224) 3.267 4.234 ( 0.000 -0.723 10.139) 10.165 4.446 ( -0.000 0.276 -2.781) 2.794 4.556 ( -0.000 -2.355 -1.050) 2.579 4.692 ( -0.000 -0.488 -17.117) 17.124 5.942 ( 0.000 0.309 5.752) 5.761 6.337 ( -0.000 0.314 -4.431) 4.443 7.523 ( 0.000 0.342 13.313) 13.317 7.665 ( 0.000 -2.213 29.658) 29.740 7.676 ( 0.000 1.818 10.796) 10.948 7.794 ( 0.000 3.459 12.555) 13.023 8.347 ( 0.000 -0.528 4.277) 4.309 8.400 ( 0.000 -0.729 4.761) 4.816 ======================= Grid point 115 (78/100) ======================= q-point: (-0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 3.254 -0.000 0.000) 3.254 1.133 ( 9.019 -0.000 0.000) 9.019 1.344 ( -2.041 0.000 -0.000) 2.041 1.541 ( 5.462 -0.000 0.000) 5.462 2.128 ( -4.877 0.000 -0.000) 4.877 2.194 ( 0.304 -0.000 0.000) 0.304 2.563 ( 1.324 -0.000 0.000) 1.324 2.637 ( -4.087 0.000 -0.000) 4.087 2.938 ( 1.784 -0.000 0.000) 1.784 3.052 ( 4.139 -0.000 0.000) 4.139 3.237 ( 0.611 -0.000 0.000) 0.611 3.271 ( -5.969 0.000 -0.000) 5.969 3.272 ( -0.019 0.000 -0.000) 0.019 3.441 ( 5.156 -0.000 0.000) 5.156 3.831 ( 5.794 -0.000 0.000) 5.794 3.836 ( -2.907 0.000 -0.000) 2.907 4.046 ( -6.645 0.000 -0.000) 6.645 4.110 ( -2.759 0.000 -0.000) 2.759 4.262 ( -1.139 0.000 -0.000) 1.139 4.423 ( 2.556 -0.000 0.000) 2.556 4.774 ( 1.148 -0.000 0.000) 1.148 5.159 ( 1.546 -0.000 0.000) 1.546 5.676 ( -0.045 0.000 -0.000) 0.045 6.425 ( 1.634 -0.000 0.000) 1.634 6.726 ( 4.021 -0.000 0.000) 4.021 7.092 ( -9.320 0.000 -0.000) 9.320 7.093 ( -0.290 0.000 -0.000) 0.290 7.293 ( 0.005 -0.000 0.000) 0.005 8.229 ( 0.451 -0.000 0.000) 0.451 8.289 ( 0.200 -0.000 0.000) 0.200 ======================= Grid point 120 (79/100) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -0.000 0.000 -12.511) 12.511 1.518 ( -0.000 0.000 -16.109) 16.109 1.886 ( 0.000 -0.000 17.733) 17.733 1.937 ( 0.000 -0.000 17.440) 17.440 2.127 ( -0.000 0.000 -11.571) 11.571 2.361 ( 0.000 -0.000 7.344) 7.344 2.489 ( 0.000 -0.000 0.547) 0.547 2.519 ( 0.000 -0.000 1.697) 1.697 2.569 ( 0.000 -0.000 0.155) 0.155 2.677 ( -0.000 0.000 -3.682) 3.682 3.220 ( 0.000 -0.000 6.938) 6.938 3.411 ( -0.000 0.000 -2.973) 2.973 3.500 ( -0.000 0.000 -19.924) 19.924 3.532 ( 0.000 -0.000 2.589) 2.589 3.846 ( -0.000 0.000 -0.559) 0.559 3.885 ( -0.000 0.000 -4.688) 4.688 4.144 ( -0.000 0.000 -4.760) 4.760 4.217 ( -0.000 0.000 -3.598) 3.598 4.368 ( 0.000 -0.000 16.603) 16.603 4.393 ( 0.000 -0.000 3.141) 3.141 4.426 ( -0.000 0.000 -3.448) 3.448 4.562 ( 0.000 -0.000 7.938) 7.938 6.095 ( -0.000 0.000 -8.666) 8.666 6.179 ( 0.000 -0.000 7.266) 7.266 7.712 ( -0.000 0.000 -9.040) 9.040 7.736 ( -0.000 0.000 -16.474) 16.474 7.868 ( -0.000 0.000 -2.426) 2.426 8.060 ( -0.000 0.000 -5.512) 5.512 8.433 ( -0.000 0.000 -2.645) 2.645 8.468 ( 0.000 -0.000 0.760) 0.760 ======================= Grid point 124 (80/100) ======================= q-point: (-0.23 0.34 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -4.435 0.000 10.592) 11.483 1.320 ( -10.695 0.000 6.539) 12.535 1.428 ( 3.022 -0.000 8.671) 9.183 1.457 ( 1.227 -0.000 5.753) 5.882 2.119 ( 1.948 -0.000 0.921) 2.155 2.226 ( -0.690 0.000 1.691) 1.826 2.567 ( 2.735 -0.000 -3.468) 4.416 2.805 ( 3.851 -0.000 11.904) 12.511 2.864 ( 0.124 0.000 -5.945) 5.946 3.103 ( -3.753 0.000 5.966) 7.048 3.193 ( -2.125 0.000 -4.428) 4.911 3.194 ( 1.052 -0.000 -5.751) 5.847 3.410 ( 7.177 -0.000 6.473) 9.664 3.494 ( 1.489 -0.000 -3.915) 4.188 3.864 ( -6.253 0.000 -4.279) 7.577 3.884 ( 4.005 -0.000 5.526) 6.824 3.890 ( 4.490 -0.000 -4.251) 6.183 4.065 ( -3.476 0.000 2.192) 4.109 4.178 ( -1.963 0.000 -4.288) 4.716 4.482 ( -3.149 0.000 4.984) 5.895 4.708 ( -2.695 0.000 -4.849) 5.548 5.141 ( 1.358 -0.000 -4.689) 4.882 5.740 ( 1.550 -0.000 4.242) 4.516 6.421 ( -1.140 0.000 -2.366) 2.626 6.964 ( -17.732 0.000 19.980) 26.714 7.012 ( 5.736 -0.000 17.401) 18.322 7.152 ( -0.195 -0.000 6.456) 6.459 7.336 ( 0.446 -0.000 4.529) 4.551 8.243 ( -0.035 -0.000 1.049) 1.049 8.312 ( -1.920 0.000 3.991) 4.429 ======================= Grid point 125 (81/100) ======================= q-point: ( 0.52 -0.52 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -4.889 -11.859 0.000) 12.827 0.984 ( -13.375 2.118 -0.000) 13.542 1.121 ( -17.442 2.314 -0.000) 17.595 1.438 ( 3.952 0.963 0.000) 4.068 2.204 ( 6.714 -0.377 0.000) 6.725 2.279 ( 1.483 -3.537 0.000) 3.836 2.677 ( 0.207 7.790 -0.000) 7.792 2.697 ( 4.962 -0.698 0.000) 5.010 2.875 ( -5.841 -1.198 -0.000) 5.962 2.982 ( 2.856 3.090 0.000) 4.208 3.162 ( 0.854 2.818 -0.000) 2.945 3.288 ( -0.462 -0.780 0.000) 0.906 3.510 ( 10.406 0.719 0.000) 10.431 3.611 ( -6.289 3.319 -0.000) 7.111 3.796 ( 0.477 -7.103 0.000) 7.119 3.883 ( 5.351 -0.044 0.000) 5.351 3.938 ( -3.458 2.186 -0.000) 4.091 4.086 ( 3.390 -1.812 0.000) 3.844 4.182 ( -1.067 -0.804 -0.000) 1.336 4.346 ( -5.888 -0.814 -0.000) 5.944 4.655 ( -6.644 -0.276 -0.000) 6.650 5.192 ( -0.366 0.757 -0.000) 0.841 5.747 ( 2.897 0.797 0.000) 3.004 6.188 ( -23.232 -5.168 -0.000) 23.799 6.542 ( -4.121 -4.546 -0.000) 6.136 6.972 ( 6.231 0.799 0.000) 6.282 7.093 ( 0.186 -0.139 0.000) 0.232 7.297 ( 0.182 0.059 0.000) 0.191 8.223 ( -3.148 -0.834 -0.000) 3.257 8.228 ( -0.384 0.187 -0.000) 0.427 ======================= Grid point 133 (82/100) ======================= q-point: (-0.25 0.47 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -3.595 0.000 15.996) 16.395 1.133 ( -9.205 0.000 5.667) 10.810 1.673 ( 2.256 -0.000 8.094) 8.403 1.854 ( 3.605 -0.000 21.116) 21.422 2.218 ( 5.200 -0.000 1.310) 5.363 2.236 ( -3.198 0.000 4.543) 5.556 2.555 ( 5.436 -0.000 -7.261) 9.070 2.772 ( 0.218 0.000 -4.489) 4.494 2.948 ( -5.397 0.000 -12.690) 13.790 3.006 ( 0.289 -0.000 1.106) 1.143 3.096 ( 1.002 -0.000 -3.140) 3.296 3.233 ( 0.320 -0.000 11.299) 11.303 3.361 ( -4.292 0.000 -6.119) 7.474 3.621 ( 1.451 -0.000 -0.495) 1.534 3.765 ( 1.793 -0.000 5.980) 6.243 3.861 ( 4.012 -0.000 -8.008) 8.957 3.937 ( -2.447 0.000 -3.577) 4.334 4.082 ( -1.266 0.000 1.044) 1.641 4.246 ( 5.615 -0.000 10.879) 12.242 4.451 ( -7.870 0.000 4.241) 8.940 4.549 ( -1.145 0.000 -5.910) 6.020 5.013 ( -0.585 0.000 -10.714) 10.730 5.857 ( 0.325 -0.000 5.330) 5.340 6.360 ( 0.303 0.000 -1.944) 1.968 7.186 ( -13.150 0.000 35.565) 37.918 7.316 ( -0.983 -0.000 11.708) 11.749 7.481 ( 1.891 -0.000 11.297) 11.454 7.493 ( 1.604 -0.000 18.651) 18.720 8.275 ( -0.124 -0.000 2.685) 2.688 8.356 ( -2.881 0.000 5.689) 6.377 ======================= Grid point 135 (83/100) ======================= q-point: ( 0.50 -0.39 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -2.643 -12.838 12.103) 17.841 0.751 ( -10.429 -1.384 12.584) 16.402 1.185 ( -9.898 1.413 34.892) 36.297 1.549 ( 2.280 7.360 1.907) 7.938 2.270 ( 0.333 -4.684 -2.503) 5.321 2.359 ( 7.763 -0.674 -0.084) 7.792 2.630 ( -1.214 9.618 -2.752) 10.078 2.820 ( 1.774 -1.973 3.022) 4.021 2.855 ( -1.896 0.796 6.094) 6.431 3.022 ( 0.256 3.440 -2.494) 4.256 3.124 ( 2.091 -2.150 -3.034) 4.266 3.255 ( 1.136 0.848 -4.746) 4.953 3.438 ( -6.585 5.157 -3.094) 8.918 3.667 ( -1.498 -4.386 -7.517) 8.831 3.764 ( 8.995 0.205 3.667) 9.716 3.887 ( -0.876 1.678 1.124) 2.202 4.048 ( -1.219 -0.429 -4.545) 4.725 4.102 ( 0.297 -0.045 0.836) 0.888 4.172 ( 1.804 -2.175 0.947) 2.980 4.277 ( -1.196 -3.217 5.251) 6.273 4.519 ( -6.490 -0.878 1.942) 6.831 5.152 ( -0.354 1.096 -4.086) 4.245 5.799 ( 0.937 1.249 1.140) 1.933 6.095 ( -12.514 -10.049 33.664) 37.294 6.488 ( -4.081 -3.245 1.705) 5.485 7.146 ( -0.032 -0.095 5.290) 5.291 7.211 ( 3.650 3.118 12.035) 12.957 7.345 ( 0.114 0.438 4.660) 4.682 8.203 ( -2.420 -1.124 4.277) 5.041 8.234 ( -0.371 0.038 1.549) 1.593 ======================= Grid point 136 (84/100) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 0.000 4.942 -0.000) 4.942 0.407 ( 0.000 8.518 -0.000) 8.518 0.948 ( -0.000 -20.598 0.000) 20.598 1.261 ( 0.000 24.434 -0.000) 24.434 2.418 ( -0.000 -0.676 0.000) 0.676 2.482 ( 0.000 1.251 -0.000) 1.251 2.489 ( -0.000 -7.449 0.000) 7.449 2.778 ( -0.000 -1.549 0.000) 1.549 2.842 ( -0.000 -1.424 0.000) 1.424 2.981 ( 0.000 5.541 -0.000) 5.541 3.175 ( 0.000 6.795 -0.000) 6.795 3.254 ( -0.000 -0.106 0.000) 0.106 3.304 ( 0.000 0.881 -0.000) 0.881 3.709 ( 0.000 2.378 -0.000) 2.378 3.908 ( -0.000 -2.891 0.000) 2.891 3.920 ( 0.000 3.815 -0.000) 3.815 3.975 ( -0.000 -2.143 0.000) 2.143 4.156 ( -0.000 -4.100 0.000) 4.100 4.284 ( 0.000 3.317 -0.000) 3.317 4.297 ( -0.000 -3.019 0.000) 3.019 4.377 ( -0.000 -5.915 0.000) 5.915 5.124 ( 0.000 1.200 -0.000) 1.200 5.791 ( 0.000 1.803 -0.000) 1.803 5.918 ( -0.000 -20.562 0.000) 20.562 6.527 ( -0.000 -4.158 0.000) 4.158 7.054 ( 0.000 5.830 -0.000) 5.830 7.104 ( -0.000 -0.318 0.000) 0.318 7.300 ( 0.000 0.121 -0.000) 0.121 8.166 ( -0.000 -2.070 0.000) 2.070 8.209 ( 0.000 0.425 -0.000) 0.425 ======================= Grid point 142 (85/100) ======================= q-point: ( 0.74 -0.40 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -2.898 0.000 8.412) 8.897 1.188 ( 0.015 -0.000 18.122) 18.122 1.831 ( 0.699 -0.000 6.806) 6.842 2.068 ( 0.332 0.000 -5.263) 5.274 2.292 ( 3.949 -0.000 -7.770) 8.716 2.486 ( 1.776 -0.000 -4.698) 5.023 2.507 ( 7.265 -0.000 15.549) 17.162 2.560 ( -6.215 0.000 -9.643) 11.472 2.683 ( -0.747 0.000 -4.778) 4.836 2.870 ( -0.562 0.000 -9.061) 9.079 3.011 ( -3.518 0.000 -9.482) 10.114 3.270 ( -5.325 0.000 10.853) 12.089 3.502 ( 3.402 -0.000 8.389) 9.053 3.612 ( -1.293 0.000 2.328) 2.663 3.767 ( 2.383 -0.000 -5.518) 6.010 3.870 ( -0.027 -0.000 1.385) 1.385 3.987 ( 6.595 -0.000 3.798) 7.610 4.121 ( -1.903 0.000 5.813) 6.117 4.368 ( -8.692 0.000 5.850) 10.478 4.421 ( 2.351 -0.000 -4.041) 4.675 4.512 ( 1.911 -0.000 1.432) 2.388 4.711 ( -2.298 0.000 -16.754) 16.910 5.952 ( -0.612 -0.000 5.401) 5.436 6.328 ( 1.062 -0.000 -3.806) 3.952 7.537 ( -1.016 -0.000 13.525) 13.563 7.679 ( -3.445 -0.000 28.323) 28.532 7.689 ( 0.002 -0.000 10.089) 10.089 7.839 ( -0.220 -0.000 13.477) 13.479 8.341 ( -0.064 -0.000 4.244) 4.244 8.410 ( -1.598 0.000 4.588) 4.858 ======================= Grid point 144 (86/100) ======================= q-point: ( 0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 -4.086 15.904) 16.420 0.987 ( 0.000 -9.089 15.440) 17.916 1.623 ( 0.000 8.852 5.805) 10.586 1.851 ( 0.000 1.245 38.503) 38.523 2.208 ( -0.000 -4.614 -3.766) 5.956 2.465 ( -0.000 -0.660 -0.022) 0.660 2.519 ( 0.000 9.140 -5.312) 10.571 2.757 ( -0.000 1.116 -12.861) 12.910 2.894 ( -0.000 -3.857 -5.480) 6.702 2.997 ( 0.000 -0.820 8.283) 8.323 3.124 ( -0.000 2.104 -8.997) 9.240 3.169 ( -0.000 3.600 -13.185) 13.667 3.299 ( 0.000 0.834 10.714) 10.746 3.542 ( -0.000 -1.440 -2.151) 2.589 3.928 ( -0.000 -2.286 -4.311) 4.880 3.938 ( 0.000 4.492 4.120) 6.095 4.031 ( -0.000 -5.320 -8.019) 9.623 4.037 ( 0.000 0.076 8.607) 8.607 4.087 ( 0.000 1.558 2.237) 2.726 4.458 ( 0.000 0.878 1.564) 1.794 4.506 ( 0.000 -3.860 5.907) 7.056 4.986 ( -0.000 0.001 -12.745) 12.745 5.849 ( 0.000 1.110 3.721) 3.883 6.405 ( -0.000 -0.737 -2.951) 3.042 6.879 ( 0.000 -6.364 49.919) 50.323 7.292 ( 0.000 -0.044 10.374) 10.374 7.474 ( 0.000 2.979 9.392) 9.853 7.520 ( 0.000 2.435 15.418) 15.609 8.274 ( 0.000 -0.227 3.126) 3.134 8.287 ( 0.000 -1.147 6.527) 6.627 ======================= Grid point 152 (87/100) ======================= q-point: (-0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.000 -0.000 7.597) 7.597 1.542 ( 0.000 -0.000 18.351) 18.351 1.833 ( -0.000 0.000 -14.104) 14.104 1.884 ( -0.000 0.000 -10.077) 10.077 2.173 ( 0.000 -0.000 5.818) 5.818 2.342 ( -0.000 0.000 -10.942) 10.942 2.478 ( 0.000 -0.000 1.770) 1.770 2.569 ( -0.000 0.000 -5.758) 5.758 2.616 ( -0.000 0.000 -6.072) 6.072 2.791 ( -0.000 0.000 -8.036) 8.036 3.018 ( 0.000 -0.000 15.804) 15.804 3.413 ( 0.000 -0.000 8.910) 8.910 3.522 ( -0.000 0.000 -7.714) 7.714 3.620 ( 0.000 -0.000 2.254) 2.254 3.868 ( 0.000 -0.000 6.261) 6.261 4.014 ( 0.000 -0.000 13.253) 13.253 4.032 ( -0.000 0.000 -10.465) 10.465 4.188 ( 0.000 -0.000 1.898) 1.898 4.362 ( -0.000 0.000 -5.575) 5.575 4.402 ( 0.000 -0.000 8.615) 8.615 4.407 ( -0.000 0.000 -7.984) 7.984 4.484 ( -0.000 0.000 -3.612) 3.612 6.053 ( 0.000 -0.000 6.077) 6.077 6.241 ( -0.000 0.000 -6.498) 6.498 7.754 ( 0.000 -0.000 9.235) 9.235 7.799 ( 0.000 -0.000 0.663) 0.663 7.946 ( 0.000 -0.000 1.605) 1.605 8.032 ( 0.000 -0.000 7.151) 7.151 8.421 ( 0.000 -0.000 3.808) 3.808 8.451 ( 0.000 -0.000 1.003) 1.003 ======================= Grid point 156 (88/100) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -4.058 0.000 -0.000) 4.058 1.186 ( -3.853 0.000 -0.000) 3.853 1.335 ( 2.399 -0.000 0.000) 2.399 1.464 ( -11.296 0.000 -0.000) 11.296 2.111 ( 2.613 -0.000 0.000) 2.613 2.218 ( 0.970 -0.000 0.000) 0.970 2.613 ( 1.887 -0.000 0.000) 1.887 2.658 ( 7.192 -0.000 0.000) 7.192 2.966 ( 0.960 -0.000 0.000) 0.960 2.998 ( -6.930 0.000 -0.000) 6.930 3.246 ( 0.451 -0.000 0.000) 0.451 3.260 ( -1.245 0.000 -0.000) 1.245 3.321 ( 8.379 -0.000 0.000) 8.379 3.545 ( 5.009 -0.000 0.000) 5.009 3.817 ( 1.161 -0.000 0.000) 1.161 3.881 ( -6.356 0.000 -0.000) 6.356 3.966 ( 4.184 -0.000 0.000) 4.184 4.047 ( -3.561 0.000 -0.000) 3.561 4.224 ( -2.437 0.000 -0.000) 2.437 4.424 ( -2.355 0.000 -0.000) 2.355 4.755 ( -3.069 0.000 -0.000) 3.069 5.186 ( 0.985 -0.000 0.000) 0.985 5.699 ( 2.196 -0.000 0.000) 2.196 6.444 ( -1.023 0.000 -0.000) 1.023 6.760 ( -22.030 0.000 -0.000) 22.030 6.834 ( 6.556 -0.000 0.000) 6.556 7.090 ( -0.038 0.000 -0.000) 0.038 7.294 ( 0.134 -0.000 0.000) 0.134 8.234 ( -0.004 0.000 -0.000) 0.004 8.271 ( -1.973 0.000 -0.000) 1.973 ======================= Grid point 165 (89/100) ======================= q-point: (-0.30 0.41 -0.70) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -6.573 0.000 12.375) 14.012 1.041 ( -15.217 0.000 3.673) 15.654 1.391 ( -7.761 0.000 23.010) 24.283 1.521 ( 5.464 -0.000 6.835) 8.751 2.205 ( 6.192 -0.000 0.104) 6.193 2.217 ( -0.089 0.000 -0.771) 0.776 2.656 ( 5.849 -0.000 -3.399) 6.765 2.837 ( -2.522 0.000 -2.471) 3.531 2.869 ( 1.955 -0.000 6.697) 6.976 3.051 ( -1.115 -0.000 7.279) 7.364 3.144 ( -3.068 0.000 -7.450) 8.057 3.222 ( 1.793 -0.000 -4.815) 5.138 3.524 ( 1.466 0.000 -9.181) 9.297 3.576 ( 8.618 -0.000 4.825) 9.877 3.714 ( -7.033 0.000 -0.279) 7.039 3.956 ( -0.941 0.000 1.418) 1.702 3.999 ( 5.013 -0.000 -6.248) 8.010 4.033 ( 3.860 -0.000 9.964) 10.685 4.126 ( -2.846 0.000 -3.938) 4.859 4.376 ( -6.915 0.000 3.459) 7.732 4.630 ( -4.961 0.000 -2.601) 5.601 5.161 ( 0.525 0.000 -4.618) 4.648 5.778 ( 1.997 -0.000 2.647) 3.316 6.326 ( -11.485 0.000 10.198) 15.359 6.592 ( -14.051 0.000 17.813) 22.687 7.134 ( 6.050 -0.000 15.078) 16.247 7.148 ( -0.185 -0.000 5.956) 5.959 7.344 ( 0.350 -0.000 4.924) 4.936 8.240 ( -0.255 0.000 1.104) 1.133 8.256 ( -3.307 0.000 4.190) 5.338 ======================= Grid point 167 (90/100) ======================= q-point: ( 0.45 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -2.735 -17.479 0.000) 17.691 0.688 ( -22.603 -0.631 -0.000) 22.612 0.697 ( -13.354 3.574 -0.000) 13.824 1.538 ( 4.238 7.033 -0.000) 8.211 2.295 ( 0.196 -5.716 0.000) 5.719 2.360 ( 7.919 -0.504 0.000) 7.935 2.661 ( -1.779 12.234 -0.000) 12.363 2.778 ( -0.473 -0.881 0.000) 1.000 2.789 ( 0.467 -1.240 0.000) 1.325 3.037 ( 2.031 2.426 0.000) 3.164 3.172 ( 0.707 -1.913 0.000) 2.039 3.297 ( 1.299 1.191 0.000) 1.763 3.456 ( -7.523 6.463 -0.000) 9.918 3.720 ( 10.033 0.274 0.000) 10.036 3.774 ( -3.963 -2.902 -0.000) 4.912 3.900 ( 0.498 -3.376 0.000) 3.413 4.008 ( 5.274 1.430 0.000) 5.464 4.109 ( -0.548 -0.669 -0.000) 0.865 4.202 ( 2.213 -3.264 0.000) 3.943 4.223 ( -4.529 -2.110 -0.000) 4.996 4.492 ( -9.082 -0.517 -0.000) 9.097 5.176 ( -1.151 2.126 -0.000) 2.417 5.729 ( -18.379 -14.320 -0.000) 23.299 5.800 ( 2.014 1.089 0.000) 2.290 6.487 ( -1.878 -2.543 -0.000) 3.161 7.091 ( 4.820 2.718 0.000) 5.533 7.097 ( 0.169 -0.204 0.000) 0.265 7.301 ( 0.136 0.082 0.000) 0.159 8.159 ( -2.708 -1.320 -0.000) 3.013 8.220 ( -0.342 0.269 -0.000) 0.435 ======================= Grid point 174 (91/100) ======================= q-point: ( 0.68 -0.46 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -1.224 -0.000 18.325) 18.366 0.982 ( -5.307 0.000 11.364) 12.542 1.697 ( 0.395 -0.000 6.223) 6.235 1.878 ( -0.551 -0.000 33.244) 33.249 2.182 ( -1.844 0.000 -0.628) 1.948 2.351 ( 7.334 -0.000 -0.594) 7.358 2.682 ( 6.179 -0.000 -8.213) 10.278 2.745 ( -4.011 0.000 -3.482) 5.311 2.845 ( -3.118 0.000 -14.571) 14.901 2.999 ( -0.881 -0.000 7.718) 7.768 3.120 ( 1.528 0.000 -9.188) 9.315 3.269 ( 2.657 -0.000 13.587) 13.844 3.272 ( -4.340 0.000 -13.334) 14.022 3.575 ( -3.697 0.000 0.767) 3.776 3.885 ( 8.163 -0.000 6.396) 10.371 3.905 ( -0.442 0.000 -3.168) 3.199 3.937 ( 2.940 -0.000 -9.152) 9.613 4.029 ( -3.186 0.000 2.921) 4.322 4.271 ( -9.512 0.000 3.916) 10.287 4.369 ( 5.717 -0.000 8.336) 10.108 4.521 ( -1.876 0.000 -1.062) 2.156 4.996 ( -0.867 0.000 -12.504) 12.534 5.860 ( 0.025 -0.000 3.967) 3.967 6.378 ( 1.396 -0.000 -0.816) 1.617 6.933 ( -10.574 0.000 46.600) 47.785 7.299 ( -0.688 -0.000 10.791) 10.813 7.489 ( 0.062 -0.000 9.920) 9.920 7.540 ( 1.815 -0.000 16.855) 16.952 8.273 ( -0.095 -0.000 2.812) 2.813 8.300 ( -2.271 0.000 6.366) 6.759 ======================= Grid point 176 (92/100) ======================= q-point: ( 0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 0.000 -1.876 18.058) 18.155 0.683 ( -0.000 -15.086 14.327) 20.805 1.068 ( 0.000 2.133 40.894) 40.949 1.573 ( 0.000 8.855 0.132) 8.856 2.273 ( -0.000 -5.209 -2.539) 5.795 2.465 ( -0.000 -0.427 0.057) 0.431 2.596 ( 0.000 10.998 -2.849) 11.361 2.821 ( 0.000 1.353 4.335) 4.542 2.854 ( 0.000 -1.692 4.785) 5.076 3.015 ( -0.000 0.563 -4.814) 4.846 3.178 ( -0.000 -5.677 0.421) 5.693 3.269 ( -0.000 1.237 -5.314) 5.457 3.340 ( 0.000 10.306 -3.450) 10.868 3.642 ( -0.000 -3.973 -7.084) 8.122 3.886 ( 0.000 0.326 0.664) 0.739 3.902 ( 0.000 -0.850 4.252) 4.336 4.029 ( -0.000 -1.344 -5.756) 5.910 4.043 ( 0.000 3.677 2.369) 4.374 4.175 ( -0.000 -4.056 -5.408) 6.760 4.358 ( 0.000 -5.582 8.488) 10.159 4.396 ( 0.000 1.439 4.451) 4.678 5.147 ( -0.000 1.314 -3.841) 4.059 5.805 ( 0.000 1.035 2.453) 2.663 5.958 ( 0.000 -12.988 38.983) 41.089 6.450 ( -0.000 -1.712 -1.717) 2.425 7.145 ( 0.000 -0.183 4.997) 5.000 7.251 ( 0.000 3.672 10.861) 11.465 7.346 ( 0.000 0.478 4.615) 4.640 8.176 ( 0.000 -1.423 4.631) 4.844 8.230 ( 0.000 0.152 1.500) 1.507 ======================= Grid point 184 (93/100) ======================= q-point: ( 0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 -0.000 8.887) 8.887 1.190 ( 0.000 -0.000 18.672) 18.672 1.837 ( 0.000 -0.000 7.962) 7.962 2.071 ( -0.000 0.000 -6.959) 6.959 2.366 ( -0.000 0.000 -19.312) 19.312 2.459 ( 0.000 -0.000 0.404) 0.404 2.482 ( 0.000 -0.000 10.660) 10.660 2.637 ( 0.000 -0.000 9.487) 9.487 2.678 ( -0.000 0.000 -5.661) 5.661 2.837 ( -0.000 0.000 -16.899) 16.899 2.968 ( -0.000 0.000 -9.862) 9.862 3.215 ( 0.000 -0.000 11.417) 11.417 3.565 ( 0.000 -0.000 2.713) 2.713 3.571 ( 0.000 -0.000 9.304) 9.304 3.792 ( -0.000 0.000 -5.854) 5.854 3.872 ( 0.000 -0.000 1.843) 1.843 4.098 ( 0.000 -0.000 6.141) 6.141 4.106 ( -0.000 0.000 -0.417) 0.417 4.228 ( 0.000 -0.000 9.934) 9.934 4.449 ( -0.000 0.000 -3.076) 3.076 4.531 ( 0.000 -0.000 0.000) 0.000 4.686 ( -0.000 0.000 -17.428) 17.428 5.945 ( 0.000 -0.000 5.285) 5.285 6.340 ( -0.000 0.000 -3.978) 3.978 7.526 ( 0.000 -0.000 13.391) 13.391 7.642 ( 0.000 -0.000 30.973) 30.973 7.688 ( 0.000 -0.000 9.838) 9.838 7.836 ( 0.000 -0.000 12.853) 12.853 8.340 ( 0.000 -0.000 4.203) 4.203 8.392 ( 0.000 -0.000 5.009) 5.009 ======================= Grid point 198 (94/100) ======================= q-point: (-0.36 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -8.973 0.000 -0.000) 8.973 1.006 ( -12.713 0.000 -0.000) 12.713 1.138 ( -20.105 0.000 -0.000) 20.105 1.450 ( 7.904 -0.000 0.000) 7.904 2.206 ( 6.296 -0.000 0.000) 6.296 2.229 ( 0.312 -0.000 0.000) 0.312 2.691 ( 4.810 -0.000 0.000) 4.810 2.800 ( 6.017 -0.000 0.000) 6.017 2.863 ( -5.876 0.000 -0.000) 5.876 2.976 ( -0.071 0.000 -0.000) 0.071 3.221 ( -2.617 0.000 -0.000) 2.617 3.264 ( 1.536 -0.000 0.000) 1.536 3.517 ( 10.302 -0.000 0.000) 10.302 3.640 ( 4.258 -0.000 0.000) 4.258 3.719 ( -8.311 0.000 -0.000) 8.311 3.884 ( 5.461 -0.000 0.000) 5.461 3.963 ( -4.776 0.000 -0.000) 4.776 4.070 ( 4.852 -0.000 0.000) 4.852 4.170 ( -2.711 0.000 -0.000) 2.711 4.336 ( -6.057 0.000 -0.000) 6.057 4.653 ( -6.828 0.000 -0.000) 6.828 5.200 ( 0.446 -0.000 0.000) 0.446 5.755 ( 3.096 -0.000 0.000) 3.096 6.130 ( -29.286 0.000 -0.000) 29.286 6.499 ( -2.517 0.000 -0.000) 2.517 6.981 ( 7.536 -0.000 0.000) 7.536 7.091 ( 0.145 -0.000 0.000) 0.145 7.298 ( 0.198 -0.000 0.000) 0.198 8.214 ( -3.435 0.000 -0.000) 3.435 8.230 ( -0.332 0.000 -0.000) 0.332 ======================= Grid point 208 (95/100) ======================= q-point: (-0.37 0.48 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -3.563 0.000 16.395) 16.778 0.748 ( -12.452 0.000 11.385) 16.872 1.199 ( -9.366 0.000 34.650) 35.894 1.615 ( 3.317 -0.000 2.251) 4.009 2.219 ( 0.214 0.000 -1.761) 1.774 2.354 ( 7.873 -0.000 -0.042) 7.873 2.776 ( 5.207 -0.000 -1.008) 5.304 2.778 ( -3.079 0.000 -0.250) 3.089 2.887 ( 0.089 -0.000 1.302) 1.305 3.034 ( -1.730 0.000 6.880) 7.094 3.083 ( -1.750 0.000 -6.373) 6.609 3.261 ( 1.850 -0.000 -4.818) 5.160 3.544 ( 0.139 0.000 -13.216) 13.217 3.571 ( -5.043 0.000 -0.080) 5.043 3.771 ( 8.759 -0.000 4.802) 9.989 3.902 ( -2.134 0.000 2.805) 3.525 4.059 ( -2.746 0.000 -4.338) 5.134 4.082 ( 2.871 -0.000 -5.880) 6.543 4.175 ( 7.414 -0.000 10.561) 12.904 4.220 ( -7.917 0.000 1.851) 8.131 4.513 ( -6.421 0.000 1.609) 6.620 5.164 ( -0.081 0.000 -5.037) 5.038 5.814 ( 1.379 -0.000 0.864) 1.628 5.986 ( -16.130 0.000 38.794) 42.013 6.459 ( -2.599 0.000 0.522) 2.651 7.145 ( -0.125 -0.000 5.332) 5.334 7.241 ( 4.141 -0.000 12.263) 12.943 7.350 ( 0.210 -0.000 5.131) 5.136 8.191 ( -2.732 0.000 4.526) 5.287 8.235 ( -0.236 0.000 1.265) 1.287 ======================= Grid point 210 (96/100) ======================= q-point: ( 0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 0.740 -0.000) 0.740 0.533 ( -0.000 -21.265 0.000) 21.265 0.537 ( 0.000 4.766 -0.000) 4.766 1.583 ( 0.000 8.968 -0.000) 8.968 2.295 ( -0.000 -5.906 0.000) 5.906 2.464 ( -0.000 -0.253 0.000) 0.253 2.627 ( 0.000 13.258 -0.000) 13.258 2.750 ( -0.000 -1.186 0.000) 1.186 2.817 ( -0.000 -0.999 0.000) 0.999 3.051 ( 0.000 0.941 -0.000) 0.941 3.197 ( -0.000 -5.946 0.000) 5.946 3.321 ( 0.000 1.052 -0.000) 1.052 3.357 ( 0.000 11.193 -0.000) 11.193 3.714 ( -0.000 -1.315 0.000) 1.315 3.865 ( -0.000 -1.503 0.000) 1.503 3.913 ( -0.000 -4.722 0.000) 4.722 4.006 ( 0.000 4.965 -0.000) 4.965 4.101 ( -0.000 -1.088 0.000) 1.088 4.228 ( -0.000 -3.776 0.000) 3.776 4.255 ( -0.000 -6.379 0.000) 6.379 4.335 ( 0.000 1.837 -0.000) 1.837 5.158 ( 0.000 2.454 -0.000) 2.454 5.536 ( -0.000 -17.080 0.000) 17.080 5.821 ( 0.000 1.182 -0.000) 1.182 6.467 ( -0.000 -2.040 0.000) 2.040 7.099 ( -0.000 -0.228 0.000) 0.228 7.143 ( 0.000 3.277 -0.000) 3.277 7.302 ( 0.000 0.089 -0.000) 0.089 8.129 ( -0.000 -1.520 0.000) 1.520 8.216 ( 0.000 0.298 -0.000) 0.298 ======================= Grid point 218 (97/100) ======================= q-point: ( 0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.000 -0.000 19.156) 19.156 0.927 ( 0.000 -0.000 13.879) 13.879 1.699 ( 0.000 -0.000 5.396) 5.396 1.866 ( 0.000 -0.000 39.554) 39.554 2.164 ( -0.000 0.000 -3.774) 3.774 2.457 ( -0.000 0.000 -0.067) 0.067 2.662 ( -0.000 0.000 -8.249) 8.249 2.756 ( -0.000 0.000 -8.302) 8.302 2.824 ( -0.000 0.000 -11.673) 11.673 2.985 ( 0.000 -0.000 10.040) 10.040 3.149 ( -0.000 0.000 -8.714) 8.714 3.211 ( -0.000 0.000 -18.724) 18.724 3.306 ( 0.000 -0.000 15.384) 15.384 3.527 ( 0.000 -0.000 1.181) 1.181 3.910 ( -0.000 0.000 -4.855) 4.855 3.967 ( -0.000 0.000 -8.399) 8.399 3.985 ( 0.000 -0.000 5.497) 5.497 4.040 ( 0.000 -0.000 7.988) 7.988 4.103 ( 0.000 -0.000 0.491) 0.491 4.463 ( 0.000 -0.000 7.032) 7.032 4.467 ( 0.000 -0.000 1.229) 1.229 4.986 ( -0.000 0.000 -13.135) 13.135 5.860 ( 0.000 -0.000 3.332) 3.332 6.399 ( -0.000 0.000 -2.386) 2.386 6.813 ( 0.000 -0.000 53.279) 53.279 7.291 ( 0.000 -0.000 10.477) 10.477 7.489 ( 0.000 -0.000 9.869) 9.869 7.559 ( 0.000 -0.000 15.445) 15.445 8.272 ( 0.000 -0.000 2.879) 2.879 8.276 ( 0.000 -0.000 6.720) 6.720 ======================= Grid point 243 (98/100) ======================= q-point: (-0.43 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -6.856 0.000 -0.000) 6.856 0.684 ( -23.393 0.000 -0.000) 23.393 0.732 ( -12.579 0.000 -0.000) 12.579 1.599 ( 5.690 -0.000 0.000) 5.690 2.235 ( 0.272 -0.000 0.000) 0.272 2.355 ( 7.867 -0.000 0.000) 7.867 2.770 ( -3.163 0.000 -0.000) 3.163 2.775 ( 3.090 -0.000 0.000) 3.090 2.893 ( 3.261 -0.000 0.000) 3.261 2.953 ( -2.551 0.000 -0.000) 2.551 3.161 ( -2.709 0.000 -0.000) 2.709 3.305 ( 2.209 -0.000 0.000) 2.209 3.573 ( -5.495 0.000 -0.000) 5.495 3.700 ( 0.778 -0.000 0.000) 0.778 3.722 ( 9.561 -0.000 0.000) 9.561 3.865 ( -3.831 0.000 -0.000) 3.831 4.030 ( 8.437 -0.000 0.000) 8.437 4.123 ( -1.840 0.000 -0.000) 1.840 4.149 ( 2.832 -0.000 0.000) 2.832 4.193 ( -7.534 0.000 -0.000) 7.534 4.489 ( -8.929 0.000 -0.000) 8.929 5.206 ( 0.186 -0.000 0.000) 0.186 5.573 ( -22.149 0.000 -0.000) 22.149 5.811 ( 2.107 -0.000 0.000) 2.107 6.463 ( -1.388 0.000 -0.000) 1.388 7.095 ( 0.145 -0.000 0.000) 0.145 7.118 ( 5.360 -0.000 0.000) 5.360 7.302 ( 0.144 -0.000 0.000) 0.144 8.146 ( -2.899 0.000 -0.000) 2.899 8.223 ( -0.313 0.000 -0.000) 0.313 ======================= Grid point 252 (99/100) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 0.000 -0.000 18.331) 18.331 0.605 ( 0.000 -0.000 18.864) 18.864 1.090 ( 0.000 -0.000 39.919) 39.919 1.649 ( 0.000 -0.000 0.154) 0.154 2.222 ( -0.000 0.000 -2.019) 2.019 2.458 ( -0.000 0.000 -0.051) 0.051 2.733 ( -0.000 0.000 -1.255) 1.255 2.837 ( 0.000 -0.000 4.389) 4.389 2.883 ( -0.000 0.000 -4.712) 4.712 3.000 ( 0.000 -0.000 3.443) 3.443 3.075 ( -0.000 0.000 -0.225) 0.225 3.284 ( -0.000 0.000 -5.124) 5.124 3.516 ( 0.000 -0.000 0.159) 0.159 3.537 ( -0.000 0.000 -14.182) 14.182 3.886 ( 0.000 -0.000 4.882) 4.882 3.894 ( 0.000 -0.000 4.717) 4.717 4.024 ( -0.000 0.000 -6.381) 6.381 4.092 ( 0.000 -0.000 0.593) 0.593 4.126 ( -0.000 0.000 -5.533) 5.533 4.288 ( 0.000 -0.000 10.111) 10.111 4.410 ( 0.000 -0.000 4.201) 4.201 5.163 ( -0.000 0.000 -5.342) 5.342 5.809 ( 0.000 -0.000 45.595) 45.595 5.828 ( 0.000 -0.000 0.119) 0.119 6.434 ( -0.000 0.000 -1.339) 1.339 7.143 ( 0.000 -0.000 5.049) 5.049 7.285 ( 0.000 -0.000 10.831) 10.831 7.353 ( 0.000 -0.000 5.334) 5.334 8.161 ( 0.000 -0.000 4.735) 4.735 8.232 ( 0.000 -0.000 1.345) 1.345 ======================= Grid point 287 (100/100) ======================= q-point: ( 0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 0.000 0.000 0.000) 0.000 0.355 ( 0.000 0.000 0.000) 0.000 0.584 ( -0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 2.238 ( -0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.738 ( -0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.905 ( -0.000 0.000 0.000) 0.000 2.929 ( -0.000 0.000 0.000) 0.000 3.133 ( -0.000 0.000 0.000) 0.000 3.334 ( -0.000 0.000 0.000) 0.000 3.516 ( -0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 4.085 ( -0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.179 ( -0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 6.448 ( -0.000 0.000 0.000) 0.000 7.096 ( -0.000 0.000 0.000) 0.000 7.175 ( -0.000 0.000 0.000) 0.000 7.303 ( -0.000 0.000 0.000) 0.000 8.114 ( 0.000 0.000 0.000) 0.000 8.219 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15120 10.0 33.657 19.540 30.787 -0.000 0.000 0.000 3/15120 20.0 11.332 8.460 19.981 -0.000 0.000 0.000 3/15120 30.0 5.779 4.452 13.000 -0.000 0.000 0.000 3/15120 40.0 3.743 2.871 9.480 -0.000 0.000 0.000 3/15120 50.0 2.775 2.109 7.531 -0.000 0.000 0.000 3/15120 60.0 2.223 1.675 6.337 -0.000 0.000 0.000 3/15120 70.0 1.867 1.395 5.540 -0.000 0.000 0.000 3/15120 80.0 1.617 1.200 4.968 -0.000 0.000 0.000 3/15120 90.0 1.430 1.056 4.530 -0.000 0.000 0.000 3/15120 100.0 1.284 0.944 4.178 -0.000 0.000 0.000 3/15120 110.0 1.167 0.855 3.885 -0.000 0.000 0.000 3/15120 120.0 1.070 0.781 3.635 -0.000 0.000 0.000 3/15120 130.0 0.988 0.720 3.416 -0.000 0.000 0.000 3/15120 140.0 0.919 0.668 3.223 -0.000 0.000 0.000 3/15120 150.0 0.858 0.623 3.050 -0.000 0.000 0.000 3/15120 160.0 0.806 0.584 2.894 -0.000 0.000 0.000 3/15120 170.0 0.759 0.549 2.754 -0.000 0.000 0.000 3/15120 180.0 0.718 0.519 2.625 -0.000 0.000 0.000 3/15120 190.0 0.680 0.491 2.508 -0.000 0.000 0.000 3/15120 200.0 0.647 0.467 2.400 -0.000 0.000 0.000 3/15120 210.0 0.617 0.445 2.301 -0.000 0.000 0.000 3/15120 220.0 0.589 0.424 2.209 -0.000 0.000 0.000 3/15120 230.0 0.564 0.406 2.124 -0.000 0.000 0.000 3/15120 240.0 0.541 0.389 2.045 -0.000 0.000 0.000 3/15120 250.0 0.519 0.374 1.972 -0.000 0.000 0.000 3/15120 260.0 0.500 0.359 1.903 -0.000 0.000 0.000 3/15120 270.0 0.481 0.346 1.839 -0.000 0.000 0.000 3/15120 280.0 0.464 0.334 1.779 -0.000 0.000 0.000 3/15120 290.0 0.449 0.322 1.723 -0.000 0.000 0.000 3/15120 300.0 0.434 0.312 1.669 -0.000 0.000 0.000 3/15120 310.0 0.420 0.302 1.619 -0.000 0.000 0.000 3/15120 320.0 0.407 0.292 1.572 -0.000 0.000 0.000 3/15120 330.0 0.395 0.283 1.528 -0.000 0.000 0.000 3/15120 340.0 0.383 0.275 1.486 -0.000 0.000 0.000 3/15120 350.0 0.372 0.267 1.446 -0.000 0.000 0.000 3/15120 360.0 0.362 0.260 1.408 -0.000 0.000 0.000 3/15120 370.0 0.352 0.253 1.372 -0.000 0.000 0.000 3/15120 380.0 0.343 0.246 1.337 -0.000 0.000 0.000 3/15120 390.0 0.335 0.240 1.305 -0.000 0.000 0.000 3/15120 400.0 0.326 0.234 1.274 -0.000 0.000 0.000 3/15120 410.0 0.318 0.228 1.244 -0.000 0.000 0.000 3/15120 420.0 0.311 0.223 1.216 -0.000 0.000 0.000 3/15120 430.0 0.304 0.218 1.189 -0.000 0.000 0.000 3/15120 440.0 0.297 0.213 1.163 -0.000 0.000 0.000 3/15120 450.0 0.290 0.208 1.138 -0.000 0.000 0.000 3/15120 460.0 0.284 0.204 1.114 -0.000 0.000 0.000 3/15120 470.0 0.278 0.199 1.091 -0.000 0.000 0.000 3/15120 480.0 0.272 0.195 1.069 -0.000 0.000 0.000 3/15120 490.0 0.267 0.191 1.048 -0.000 0.000 0.000 3/15120 500.0 0.261 0.187 1.028 -0.000 0.000 0.000 3/15120 510.0 0.256 0.184 1.008 -0.000 0.000 0.000 3/15120 520.0 0.251 0.180 0.989 -0.000 0.000 0.000 3/15120 530.0 0.247 0.177 0.971 -0.000 0.000 0.000 3/15120 540.0 0.242 0.173 0.954 -0.000 0.000 0.000 3/15120 550.0 0.238 0.170 0.937 -0.000 0.000 0.000 3/15120 560.0 0.234 0.167 0.921 -0.000 0.000 0.000 3/15120 570.0 0.229 0.164 0.905 -0.000 0.000 0.000 3/15120 580.0 0.226 0.162 0.890 -0.000 0.000 0.000 3/15120 590.0 0.222 0.159 0.875 -0.000 0.000 0.000 3/15120 600.0 0.218 0.156 0.861 -0.000 0.000 0.000 3/15120 610.0 0.215 0.154 0.847 -0.000 0.000 0.000 3/15120 620.0 0.211 0.151 0.834 -0.000 0.000 0.000 3/15120 630.0 0.208 0.149 0.821 -0.000 0.000 0.000 3/15120 640.0 0.205 0.146 0.808 -0.000 0.000 0.000 3/15120 650.0 0.201 0.144 0.796 -0.000 0.000 0.000 3/15120 660.0 0.198 0.142 0.784 -0.000 0.000 0.000 3/15120 670.0 0.195 0.140 0.773 -0.000 0.000 0.000 3/15120 680.0 0.193 0.138 0.761 -0.000 0.000 0.000 3/15120 690.0 0.190 0.136 0.751 -0.000 0.000 0.000 3/15120 700.0 0.187 0.134 0.740 -0.000 0.000 0.000 3/15120 710.0 0.184 0.132 0.730 -0.000 0.000 0.000 3/15120 720.0 0.182 0.130 0.720 -0.000 0.000 0.000 3/15120 730.0 0.179 0.128 0.710 -0.000 0.000 0.000 3/15120 740.0 0.177 0.127 0.701 -0.000 0.000 0.000 3/15120 750.0 0.175 0.125 0.691 -0.000 0.000 0.000 3/15120 760.0 0.172 0.123 0.683 -0.000 0.000 0.000 3/15120 770.0 0.170 0.122 0.674 -0.000 0.000 0.000 3/15120 780.0 0.168 0.120 0.665 -0.000 0.000 0.000 3/15120 790.0 0.166 0.119 0.657 -0.000 0.000 0.000 3/15120 800.0 0.164 0.117 0.649 -0.000 0.000 0.000 3/15120 810.0 0.162 0.116 0.641 -0.000 0.000 0.000 3/15120 820.0 0.160 0.114 0.633 -0.000 0.000 0.000 3/15120 830.0 0.158 0.113 0.626 -0.000 0.000 0.000 3/15120 840.0 0.156 0.112 0.618 -0.000 0.000 0.000 3/15120 850.0 0.154 0.110 0.611 -0.000 0.000 0.000 3/15120 860.0 0.152 0.109 0.604 -0.000 0.000 0.000 3/15120 870.0 0.151 0.108 0.597 -0.000 0.000 0.000 3/15120 880.0 0.149 0.107 0.591 -0.000 0.000 0.000 3/15120 890.0 0.147 0.105 0.584 -0.000 0.000 0.000 3/15120 900.0 0.146 0.104 0.578 -0.000 0.000 0.000 3/15120 910.0 0.144 0.103 0.571 -0.000 0.000 0.000 3/15120 920.0 0.142 0.102 0.565 -0.000 0.000 0.000 3/15120 930.0 0.141 0.101 0.559 -0.000 0.000 0.000 3/15120 940.0 0.139 0.100 0.553 -0.000 0.000 0.000 3/15120 950.0 0.138 0.099 0.548 -0.000 0.000 0.000 3/15120 960.0 0.137 0.098 0.542 -0.000 0.000 0.000 3/15120 970.0 0.135 0.097 0.536 -0.000 0.000 0.000 3/15120 980.0 0.134 0.096 0.531 -0.000 0.000 0.000 3/15120 990.0 0.132 0.095 0.526 -0.000 0.000 0.000 3/15120 1000.0 0.131 0.094 0.520 -0.000 0.000 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m11504.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:00:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|