----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:50:49]------------------------- 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: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.220597960547181 0.000000000000000 0.000000000000000 b -1.610298980273591 2.789119649210212 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105353770000001 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.41761530321571 15.999 2 O 0.66666666666667 0.33333333333333 0.91761530321570 15.999 3 O 0.33333333333333 0.66666666666667 0.08238469678429 15.999 4 O 0.66666666666667 0.33333333333333 0.58238469678430 15.999 *5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 *7 Au 0.66666666666667 0.33333333333333 0.75000000000000 196.967 8 Au 0.33333333333333 0.66666666666667 0.25000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.220597960547181 0.000000000000000 0.000000000000000 b -1.610298980273591 2.789119649210212 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105353770000001 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.41761530321571 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.91761530321570 15.999 > 2 3 O 0.33333333333333 0.66666666666667 0.08238469678429 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.58238469678430 15.999 > 4 *5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 5 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 6 *7 Au 0.66666666666667 0.33333333333333 0.75000000000000 196.967 > 7 8 Au 0.33333333333333 0.66666666666667 0.25000000000000 196.967 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.882391842188724 0.000000000000000 0.000000000000000 b -6.441195921094364 11.156478596840849 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105353770000001 Atomic positions (fractional): *1 O 0.08333333333333 0.16666666666667 0.41761530321571 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.41761530321571 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.41761530321571 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.41761530321571 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.41761530321571 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.41761530321571 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.41761530321571 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.41761530321571 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.41761530321571 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.41761530321571 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.41761530321571 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.41761530321571 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.41761530321571 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.41761530321571 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.41761530321571 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.41761530321571 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.91761530321570 15.999 > 2 18 O 0.41666666666667 0.08333333333333 0.91761530321570 15.999 > 2 19 O 0.66666666666667 0.08333333333333 0.91761530321570 15.999 > 2 20 O 0.91666666666667 0.08333333333333 0.91761530321570 15.999 > 2 21 O 0.16666666666667 0.33333333333333 0.91761530321570 15.999 > 2 22 O 0.41666666666667 0.33333333333333 0.91761530321570 15.999 > 2 23 O 0.66666666666667 0.33333333333333 0.91761530321570 15.999 > 2 24 O 0.91666666666667 0.33333333333333 0.91761530321570 15.999 > 2 25 O 0.16666666666667 0.58333333333333 0.91761530321570 15.999 > 2 26 O 0.41666666666667 0.58333333333333 0.91761530321570 15.999 > 2 27 O 0.66666666666667 0.58333333333333 0.91761530321570 15.999 > 2 28 O 0.91666666666667 0.58333333333333 0.91761530321570 15.999 > 2 29 O 0.16666666666667 0.83333333333333 0.91761530321570 15.999 > 2 30 O 0.41666666666667 0.83333333333333 0.91761530321570 15.999 > 2 31 O 0.66666666666667 0.83333333333333 0.91761530321570 15.999 > 2 32 O 0.91666666666667 0.83333333333333 0.91761530321570 15.999 > 2 33 O 0.08333333333333 0.16666666666667 0.08238469678429 15.999 > 3 34 O 0.33333333333333 0.16666666666667 0.08238469678429 15.999 > 3 35 O 0.58333333333333 0.16666666666667 0.08238469678429 15.999 > 3 36 O 0.83333333333333 0.16666666666667 0.08238469678429 15.999 > 3 37 O 0.08333333333333 0.41666666666667 0.08238469678429 15.999 > 3 38 O 0.33333333333333 0.41666666666667 0.08238469678429 15.999 > 3 39 O 0.58333333333333 0.41666666666667 0.08238469678429 15.999 > 3 40 O 0.83333333333333 0.41666666666667 0.08238469678429 15.999 > 3 41 O 0.08333333333333 0.66666666666667 0.08238469678429 15.999 > 3 42 O 0.33333333333333 0.66666666666667 0.08238469678429 15.999 > 3 43 O 0.58333333333333 0.66666666666667 0.08238469678429 15.999 > 3 44 O 0.83333333333333 0.66666666666667 0.08238469678429 15.999 > 3 45 O 0.08333333333333 0.91666666666667 0.08238469678429 15.999 > 3 46 O 0.33333333333333 0.91666666666667 0.08238469678429 15.999 > 3 47 O 0.58333333333333 0.91666666666667 0.08238469678429 15.999 > 3 48 O 0.83333333333333 0.91666666666667 0.08238469678429 15.999 > 3 49 O 0.16666666666667 0.08333333333333 0.58238469678430 15.999 > 4 50 O 0.41666666666667 0.08333333333333 0.58238469678430 15.999 > 4 51 O 0.66666666666667 0.08333333333333 0.58238469678430 15.999 > 4 52 O 0.91666666666667 0.08333333333333 0.58238469678430 15.999 > 4 53 O 0.16666666666667 0.33333333333333 0.58238469678430 15.999 > 4 54 O 0.41666666666667 0.33333333333333 0.58238469678430 15.999 > 4 55 O 0.66666666666667 0.33333333333333 0.58238469678430 15.999 > 4 56 O 0.91666666666667 0.33333333333333 0.58238469678430 15.999 > 4 57 O 0.16666666666667 0.58333333333333 0.58238469678430 15.999 > 4 58 O 0.41666666666667 0.58333333333333 0.58238469678430 15.999 > 4 59 O 0.66666666666667 0.58333333333333 0.58238469678430 15.999 > 4 60 O 0.91666666666667 0.58333333333333 0.58238469678430 15.999 > 4 61 O 0.16666666666667 0.83333333333333 0.58238469678430 15.999 > 4 62 O 0.41666666666667 0.83333333333333 0.58238469678430 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.58238469678430 15.999 > 4 64 O 0.91666666666667 0.83333333333333 0.58238469678430 15.999 > 4 *65 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 5 66 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 5 67 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 5 68 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 5 69 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 5 70 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 5 71 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 5 72 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 5 73 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 5 74 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 5 75 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 5 76 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 5 77 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 5 78 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 5 79 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 5 80 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 5 81 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 6 82 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 6 83 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 6 84 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 6 85 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 6 86 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 6 87 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 6 88 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 6 89 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 6 90 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 6 91 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 6 92 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 6 93 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 6 94 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 6 95 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 6 96 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 6 *97 Au 0.16666666666667 0.08333333333333 0.75000000000000 196.967 > 7 98 Au 0.41666666666667 0.08333333333333 0.75000000000000 196.967 > 7 99 Au 0.66666666666667 0.08333333333333 0.75000000000000 196.967 > 7 100 Au 0.91666666666667 0.08333333333333 0.75000000000000 196.967 > 7 101 Au 0.16666666666667 0.33333333333333 0.75000000000000 196.967 > 7 102 Au 0.41666666666667 0.33333333333333 0.75000000000000 196.967 > 7 103 Au 0.66666666666667 0.33333333333333 0.75000000000000 196.967 > 7 104 Au 0.91666666666667 0.33333333333333 0.75000000000000 196.967 > 7 105 Au 0.16666666666667 0.58333333333333 0.75000000000000 196.967 > 7 106 Au 0.41666666666667 0.58333333333333 0.75000000000000 196.967 > 7 107 Au 0.66666666666667 0.58333333333333 0.75000000000000 196.967 > 7 108 Au 0.91666666666667 0.58333333333333 0.75000000000000 196.967 > 7 109 Au 0.16666666666667 0.83333333333333 0.75000000000000 196.967 > 7 110 Au 0.41666666666667 0.83333333333333 0.75000000000000 196.967 > 7 111 Au 0.66666666666667 0.83333333333333 0.75000000000000 196.967 > 7 112 Au 0.91666666666667 0.83333333333333 0.75000000000000 196.967 > 7 113 Au 0.08333333333333 0.16666666666667 0.25000000000000 196.967 > 8 114 Au 0.33333333333333 0.16666666666667 0.25000000000000 196.967 > 8 115 Au 0.58333333333333 0.16666666666667 0.25000000000000 196.967 > 8 116 Au 0.83333333333333 0.16666666666667 0.25000000000000 196.967 > 8 117 Au 0.08333333333333 0.41666666666667 0.25000000000000 196.967 > 8 118 Au 0.33333333333333 0.41666666666667 0.25000000000000 196.967 > 8 119 Au 0.58333333333333 0.41666666666667 0.25000000000000 196.967 > 8 120 Au 0.83333333333333 0.41666666666667 0.25000000000000 196.967 > 8 121 Au 0.08333333333333 0.66666666666667 0.25000000000000 196.967 > 8 122 Au 0.33333333333333 0.66666666666667 0.25000000000000 196.967 > 8 123 Au 0.58333333333333 0.66666666666667 0.25000000000000 196.967 > 8 124 Au 0.83333333333333 0.66666666666667 0.25000000000000 196.967 > 8 125 Au 0.08333333333333 0.91666666666667 0.25000000000000 196.967 > 8 126 Au 0.33333333333333 0.91666666666667 0.25000000000000 196.967 > 8 127 Au 0.58333333333333 0.91666666666667 0.25000000000000 196.967 > 8 128 Au 0.83333333333333 0.91666666666667 0.25000000000000 196.967 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9433632 0.0000000 0.0000000 -0.0000000 7.9433632 0.0000000 0.0000000 0.0000000 6.4185704 -------------------------- Born effective charges -------------------------- 1 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 2 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 3 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 4 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 5 Sc 4.4297928 0.0000000 0.0000000 -0.0000000 4.4297928 0.0000000 0.0000000 0.0000000 3.7726894 6 Sc 4.4297928 0.0000000 0.0000000 -0.0000000 4.4297928 0.0000000 0.0000000 0.0000000 3.7726894 7 Au 0.2103879 0.0000000 0.0000000 0.0000000 0.2103879 0.0000000 0.0000000 0.0000000 1.7522351 8 Au 0.2103879 0.0000000 0.0000000 0.0000000 0.2103879 0.0000000 0.0000000 0.0000000 1.7522351 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 244 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.193 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.204 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 244 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), 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 23:50:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:50:54]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.220597960547181 0.000000000000000 0.000000000000000 b -1.610298980273591 2.789119649210212 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105353770000001 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.41761530321571 15.999 2 O 0.66666666666667 0.33333333333333 0.91761530321570 15.999 3 O 0.33333333333333 0.66666666666667 0.08238469678429 15.999 4 O 0.66666666666667 0.33333333333333 0.58238469678430 15.999 5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 7 Au 0.66666666666667 0.33333333333333 0.75000000000000 196.967 8 Au 0.33333333333333 0.66666666666667 0.25000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.882391842188724 0.000000000000000 0.000000000000000 b -6.441195921094364 11.156478596840849 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105353770000001 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.41761530321571 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.41761530321571 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.41761530321571 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.41761530321571 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.41761530321571 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.41761530321571 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.41761530321571 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.41761530321571 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.41761530321571 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.41761530321571 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.41761530321571 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.41761530321571 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.41761530321571 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.41761530321571 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.41761530321571 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.41761530321571 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.91761530321570 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.91761530321570 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.91761530321570 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.91761530321570 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.91761530321570 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.91761530321570 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.91761530321570 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.91761530321570 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.91761530321570 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.91761530321570 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.91761530321570 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.91761530321570 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.91761530321570 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.91761530321570 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.91761530321570 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.91761530321570 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.08238469678429 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.08238469678429 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.08238469678429 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.08238469678429 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.08238469678429 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.08238469678429 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.08238469678429 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.08238469678429 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.08238469678429 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.08238469678429 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.08238469678429 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.08238469678429 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.08238469678429 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.08238469678429 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.08238469678429 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.08238469678429 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.58238469678430 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.58238469678430 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.58238469678430 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.58238469678430 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.58238469678430 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.58238469678430 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.58238469678430 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.58238469678430 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.58238469678430 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.58238469678430 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.58238469678430 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.58238469678430 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.58238469678430 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.58238469678430 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.58238469678430 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.58238469678430 15.999 > 49 65 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 65 66 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 65 67 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 65 68 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 65 69 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 65 70 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 65 71 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 65 72 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 65 73 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 65 74 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 65 75 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 65 76 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 65 77 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 65 78 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 65 79 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 65 80 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 65 81 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 81 82 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 81 83 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 81 84 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 81 85 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 81 86 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 81 87 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 81 88 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 81 89 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 81 90 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 81 91 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 81 92 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 81 93 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 81 94 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 81 95 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 81 96 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 81 97 Au 0.16666666666667 0.08333333333333 0.75000000000000 196.967 > 97 98 Au 0.41666666666667 0.08333333333333 0.75000000000000 196.967 > 97 99 Au 0.66666666666667 0.08333333333333 0.75000000000000 196.967 > 97 100 Au 0.91666666666667 0.08333333333333 0.75000000000000 196.967 > 97 101 Au 0.16666666666667 0.33333333333333 0.75000000000000 196.967 > 97 102 Au 0.41666666666667 0.33333333333333 0.75000000000000 196.967 > 97 103 Au 0.66666666666667 0.33333333333333 0.75000000000000 196.967 > 97 104 Au 0.91666666666667 0.33333333333333 0.75000000000000 196.967 > 97 105 Au 0.16666666666667 0.58333333333333 0.75000000000000 196.967 > 97 106 Au 0.41666666666667 0.58333333333333 0.75000000000000 196.967 > 97 107 Au 0.66666666666667 0.58333333333333 0.75000000000000 196.967 > 97 108 Au 0.91666666666667 0.58333333333333 0.75000000000000 196.967 > 97 109 Au 0.16666666666667 0.83333333333333 0.75000000000000 196.967 > 97 110 Au 0.41666666666667 0.83333333333333 0.75000000000000 196.967 > 97 111 Au 0.66666666666667 0.83333333333333 0.75000000000000 196.967 > 97 112 Au 0.91666666666667 0.83333333333333 0.75000000000000 196.967 > 97 113 Au 0.08333333333333 0.16666666666667 0.25000000000000 196.967 > 113 114 Au 0.33333333333333 0.16666666666667 0.25000000000000 196.967 > 113 115 Au 0.58333333333333 0.16666666666667 0.25000000000000 196.967 > 113 116 Au 0.83333333333333 0.16666666666667 0.25000000000000 196.967 > 113 117 Au 0.08333333333333 0.41666666666667 0.25000000000000 196.967 > 113 118 Au 0.33333333333333 0.41666666666667 0.25000000000000 196.967 > 113 119 Au 0.58333333333333 0.41666666666667 0.25000000000000 196.967 > 113 120 Au 0.83333333333333 0.41666666666667 0.25000000000000 196.967 > 113 121 Au 0.08333333333333 0.66666666666667 0.25000000000000 196.967 > 113 122 Au 0.33333333333333 0.66666666666667 0.25000000000000 196.967 > 113 123 Au 0.58333333333333 0.66666666666667 0.25000000000000 196.967 > 113 124 Au 0.83333333333333 0.66666666666667 0.25000000000000 196.967 > 113 125 Au 0.08333333333333 0.91666666666667 0.25000000000000 196.967 > 113 126 Au 0.33333333333333 0.91666666666667 0.25000000000000 196.967 > 113 127 Au 0.58333333333333 0.91666666666667 0.25000000000000 196.967 > 113 128 Au 0.83333333333333 0.91666666666667 0.25000000000000 196.967 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9433632 0.0000000 0.0000000 -0.0000000 7.9433632 0.0000000 0.0000000 0.0000000 6.4185704 -------------------------- Born effective charges -------------------------- 1 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 2 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 3 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 4 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 5 Sc 4.4297928 0.0000000 0.0000000 -0.0000000 4.4297928 0.0000000 0.0000000 0.0000000 3.7726894 6 Sc 4.4297928 0.0000000 0.0000000 -0.0000000 4.4297928 0.0000000 0.0000000 0.0000000 3.7726894 7 Au 0.2103879 0.0000000 0.0000000 0.0000000 0.2103879 0.0000000 0.0000000 0.0000000 1.7522351 8 Au 0.2103879 0.0000000 0.0000000 0.0000000 0.2103879 0.0000000 0.0000000 0.0000000 1.7522351 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 23:51:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:51:01]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.220597960547181 0.000000000000000 0.000000000000000 b -1.610298980273591 2.789119649210212 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105353770000001 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.41761530321571 15.999 2 O 0.66666666666667 0.33333333333333 0.91761530321570 15.999 3 O 0.33333333333333 0.66666666666667 0.08238469678429 15.999 4 O 0.66666666666667 0.33333333333333 0.58238469678430 15.999 5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 7 Au 0.66666666666667 0.33333333333333 0.75000000000000 196.967 8 Au 0.33333333333333 0.66666666666667 0.25000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.882391842188724 0.000000000000000 0.000000000000000 b -6.441195921094364 11.156478596840849 0.000000000000000 c 0.000000000000000 0.000000000000000 12.105353770000001 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.41761530321571 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.41761530321571 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.41761530321571 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.41761530321571 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.41761530321571 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.41761530321571 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.41761530321571 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.41761530321571 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.41761530321571 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.41761530321571 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.41761530321571 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.41761530321571 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.41761530321571 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.41761530321571 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.41761530321571 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.41761530321571 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.91761530321570 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.91761530321570 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.91761530321570 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.91761530321570 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.91761530321570 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.91761530321570 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.91761530321570 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.91761530321570 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.91761530321570 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.91761530321570 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.91761530321570 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.91761530321570 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.91761530321570 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.91761530321570 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.91761530321570 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.91761530321570 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.08238469678429 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.08238469678429 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.08238469678429 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.08238469678429 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.08238469678429 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.08238469678429 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.08238469678429 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.08238469678429 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.08238469678429 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.08238469678429 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.08238469678429 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.08238469678429 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.08238469678429 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.08238469678429 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.08238469678429 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.08238469678429 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.58238469678430 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.58238469678430 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.58238469678430 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.58238469678430 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.58238469678430 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.58238469678430 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.58238469678430 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.58238469678430 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.58238469678430 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.58238469678430 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.58238469678430 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.58238469678430 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.58238469678430 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.58238469678430 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.58238469678430 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.58238469678430 15.999 > 49 65 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 65 66 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 65 67 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 65 68 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 65 69 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 65 70 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 65 71 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 65 72 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 65 73 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 65 74 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 65 75 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 65 76 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 65 77 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 65 78 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 65 79 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 65 80 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 65 81 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 81 82 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 81 83 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 81 84 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 81 85 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 81 86 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 81 87 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 81 88 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 81 89 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 81 90 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 81 91 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 81 92 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 81 93 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 81 94 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 81 95 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 81 96 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 81 97 Au 0.16666666666667 0.08333333333333 0.75000000000000 196.967 > 97 98 Au 0.41666666666667 0.08333333333333 0.75000000000000 196.967 > 97 99 Au 0.66666666666667 0.08333333333333 0.75000000000000 196.967 > 97 100 Au 0.91666666666667 0.08333333333333 0.75000000000000 196.967 > 97 101 Au 0.16666666666667 0.33333333333333 0.75000000000000 196.967 > 97 102 Au 0.41666666666667 0.33333333333333 0.75000000000000 196.967 > 97 103 Au 0.66666666666667 0.33333333333333 0.75000000000000 196.967 > 97 104 Au 0.91666666666667 0.33333333333333 0.75000000000000 196.967 > 97 105 Au 0.16666666666667 0.58333333333333 0.75000000000000 196.967 > 97 106 Au 0.41666666666667 0.58333333333333 0.75000000000000 196.967 > 97 107 Au 0.66666666666667 0.58333333333333 0.75000000000000 196.967 > 97 108 Au 0.91666666666667 0.58333333333333 0.75000000000000 196.967 > 97 109 Au 0.16666666666667 0.83333333333333 0.75000000000000 196.967 > 97 110 Au 0.41666666666667 0.83333333333333 0.75000000000000 196.967 > 97 111 Au 0.66666666666667 0.83333333333333 0.75000000000000 196.967 > 97 112 Au 0.91666666666667 0.83333333333333 0.75000000000000 196.967 > 97 113 Au 0.08333333333333 0.16666666666667 0.25000000000000 196.967 > 113 114 Au 0.33333333333333 0.16666666666667 0.25000000000000 196.967 > 113 115 Au 0.58333333333333 0.16666666666667 0.25000000000000 196.967 > 113 116 Au 0.83333333333333 0.16666666666667 0.25000000000000 196.967 > 113 117 Au 0.08333333333333 0.41666666666667 0.25000000000000 196.967 > 113 118 Au 0.33333333333333 0.41666666666667 0.25000000000000 196.967 > 113 119 Au 0.58333333333333 0.41666666666667 0.25000000000000 196.967 > 113 120 Au 0.83333333333333 0.41666666666667 0.25000000000000 196.967 > 113 121 Au 0.08333333333333 0.66666666666667 0.25000000000000 196.967 > 113 122 Au 0.33333333333333 0.66666666666667 0.25000000000000 196.967 > 113 123 Au 0.58333333333333 0.66666666666667 0.25000000000000 196.967 > 113 124 Au 0.83333333333333 0.66666666666667 0.25000000000000 196.967 > 113 125 Au 0.08333333333333 0.91666666666667 0.25000000000000 196.967 > 113 126 Au 0.33333333333333 0.91666666666667 0.25000000000000 196.967 > 113 127 Au 0.58333333333333 0.91666666666667 0.25000000000000 196.967 > 113 128 Au 0.83333333333333 0.91666666666667 0.25000000000000 196.967 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9433632 0.0000000 0.0000000 -0.0000000 7.9433632 0.0000000 0.0000000 0.0000000 6.4185704 -------------------------- Born effective charges -------------------------- 1 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 2 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 3 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 4 O -2.3200904 -0.0000000 0.0000000 0.0000000 -2.3200904 0.0000000 0.0000000 0.0000000 -2.7624622 5 Sc 4.4297928 0.0000000 0.0000000 -0.0000000 4.4297928 0.0000000 0.0000000 0.0000000 3.7726894 6 Sc 4.4297928 0.0000000 0.0000000 -0.0000000 4.4297928 0.0000000 0.0000000 0.0000000 3.7726894 7 Au 0.2103879 0.0000000 0.0000000 0.0000000 0.2103879 0.0000000 0.0000000 0.0000000 1.7522351 8 Au 0.2103879 0.0000000 0.0000000 0.0000000 0.2103879 0.0000000 0.0000000 0.0000000 1.7522351 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) 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 ... [ 18 18 4 ] 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: 0.87, Number of G-points: 291, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/111) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 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 1.373 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 7.620 ( 0.000 0.000 0.000) 0.000 8.256 ( 0.000 0.000 0.000) 0.000 10.211 ( 0.000 0.000 0.000) 0.000 10.211 ( 0.000 0.000 0.000) 0.000 10.856 ( 0.000 0.000 0.000) 0.000 10.856 ( 0.000 0.000 0.000) 0.000 11.638 ( 0.000 0.000 0.000) 0.000 11.638 ( 0.000 0.000 0.000) 0.000 12.251 ( 0.000 0.000 0.000) 0.000 12.251 ( 0.000 0.000 0.000) 0.000 16.430 ( 0.000 0.000 0.000) 0.000 19.801 ( 0.000 0.000 0.000) 0.000 19.895 ( 0.000 0.000 0.000) 0.000 20.765 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/111) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 12.927 7.463 0.000) 14.927 0.549 ( 22.278 12.862 0.000) 25.724 0.924 ( 32.732 18.898 0.000) 37.795 1.712 ( 26.204 15.129 0.000) 30.258 1.869 ( -1.373 -0.793 0.000) 1.586 1.880 ( -0.397 -0.229 0.000) 0.458 2.106 ( 49.242 28.430 0.000) 56.860 3.437 ( 7.502 4.331 0.000) 8.663 3.769 ( 28.934 16.705 0.000) 33.410 4.168 ( 8.541 4.931 0.000) 9.863 7.538 ( -7.165 -4.136 0.000) 8.273 8.159 ( -8.466 -4.888 0.000) 9.775 10.225 ( 1.217 0.703 0.000) 1.405 10.708 ( 39.221 22.644 0.000) 45.288 10.874 ( 1.524 0.880 0.000) 1.760 11.614 ( -1.856 -1.071 0.000) 2.143 11.620 ( -1.577 -0.911 0.000) 1.821 12.227 ( -2.017 -1.164 0.000) 2.329 12.236 ( -1.323 -0.764 0.000) 1.527 15.249 ( 4.544 2.624 0.000) 5.247 16.452 ( 1.920 1.109 0.000) 2.217 19.442 ( -29.137 -16.822 0.000) 33.645 19.834 ( -5.222 -3.015 0.000) 6.030 20.695 ( -6.015 -3.473 0.000) 6.946 ======================= Grid point 2 (3/111) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 13.126 7.578 0.000) 15.156 0.998 ( 16.417 9.479 0.000) 18.957 1.456 ( 14.717 8.497 0.000) 16.994 1.826 ( -2.166 -1.250 0.000) 2.501 1.868 ( -0.665 -0.384 0.000) 0.768 2.427 ( 33.742 19.481 0.000) 38.962 3.109 ( 30.345 17.519 0.000) 35.039 3.695 ( 14.721 8.499 0.000) 16.999 4.636 ( 36.643 21.156 0.000) 42.312 4.724 ( 51.596 29.789 0.000) 59.578 7.286 ( -14.791 -8.540 0.000) 17.080 7.872 ( -16.297 -9.409 0.000) 18.818 10.267 ( 2.430 1.403 0.000) 2.806 10.926 ( 2.969 1.714 0.000) 3.428 11.465 ( 1.010 0.583 0.000) 1.166 11.567 ( -2.948 -1.702 0.000) 3.404 11.871 ( 45.220 26.108 0.000) 52.216 12.159 ( -3.889 -2.246 0.000) 4.491 12.190 ( -2.586 -1.493 0.000) 2.986 15.387 ( 6.952 4.014 0.000) 8.028 16.519 ( 3.866 2.232 0.000) 4.465 18.612 ( -39.388 -22.741 0.000) 45.481 19.662 ( -9.497 -5.483 0.000) 10.966 20.499 ( -10.779 -6.223 0.000) 12.446 ======================= Grid point 3 (4/111) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 12.921 7.460 0.000) 14.920 1.302 ( 10.311 5.953 0.000) 11.906 1.680 ( 6.157 3.555 0.000) 7.110 1.777 ( -1.872 -1.081 0.000) 2.161 1.851 ( -0.732 -0.423 0.000) 0.845 3.205 ( 33.159 19.144 0.000) 38.288 3.489 ( 7.296 4.213 0.000) 8.425 4.097 ( 19.723 11.387 0.000) 22.775 5.793 ( 58.450 33.746 0.000) 67.493 6.014 ( 57.599 33.255 0.000) 66.509 6.863 ( -21.066 -12.162 0.000) 24.325 7.421 ( -22.538 -13.013 0.000) 26.025 10.334 ( 3.306 1.908 0.000) 3.817 11.005 ( 3.751 2.165 0.000) 4.331 11.368 ( -5.870 -3.389 0.000) 6.778 11.489 ( -3.786 -2.186 0.000) 4.372 12.052 ( -5.247 -3.029 0.000) 6.059 12.121 ( -3.296 -1.903 0.000) 3.806 12.938 ( 42.432 24.498 0.000) 48.996 15.542 ( 5.789 3.342 0.000) 6.684 16.630 ( 5.747 3.318 0.000) 6.636 17.770 ( -31.712 -18.309 0.000) 36.618 19.407 ( -12.407 -7.163 0.000) 14.326 20.210 ( -14.087 -8.133 0.000) 16.266 ======================= Grid point 4 (5/111) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 11.980 6.917 0.000) 13.833 1.487 ( 6.154 3.553 0.000) 7.106 1.733 ( -0.802 -0.463 0.000) 0.926 1.795 ( 3.368 1.944 0.000) 3.889 1.836 ( -0.612 -0.353 0.000) 0.706 3.581 ( 2.000 1.154 0.000) 2.309 3.932 ( 29.820 17.217 0.000) 34.433 4.575 ( 21.187 12.232 0.000) 24.464 6.216 ( -28.907 -16.690 0.000) 33.379 6.794 ( -20.986 -12.116 0.000) 24.233 7.223 ( 53.665 30.984 0.000) 61.967 7.421 ( 58.001 33.487 0.000) 66.974 10.413 ( 3.508 2.025 0.000) 4.051 11.090 ( 3.477 2.008 0.000) 4.015 11.228 ( -6.008 -3.469 0.000) 6.938 11.398 ( -3.955 -2.283 0.000) 4.566 11.927 ( -5.354 -3.091 0.000) 6.183 12.046 ( -3.101 -1.790 0.000) 3.580 13.764 ( 29.130 16.818 0.000) 33.636 15.625 ( 0.979 0.565 0.000) 1.130 16.781 ( 7.320 4.226 0.000) 8.452 17.210 ( -16.558 -9.560 0.000) 19.119 19.100 ( -14.196 -8.196 0.000) 16.392 19.858 ( -16.379 -9.456 0.000) 18.912 ======================= Grid point 5 (6/111) ======================= q-point: ( 0.28 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 10.216 5.898 0.000) 11.797 1.600 ( 3.873 2.236 0.000) 4.472 1.725 ( 0.219 0.127 0.000) 0.253 1.824 ( -0.403 -0.233 0.000) 0.465 1.867 ( 2.919 1.685 0.000) 3.370 3.610 ( 0.787 0.454 0.000) 0.908 4.569 ( 25.480 14.711 0.000) 29.422 5.049 ( 19.665 11.354 0.000) 22.708 5.483 ( -33.877 -19.559 0.000) 39.118 6.153 ( -29.834 -17.224 0.000) 34.449 8.539 ( 55.518 32.053 0.000) 64.107 8.723 ( 54.265 31.330 0.000) 62.660 10.492 ( 3.292 1.901 0.000) 3.802 11.109 ( -3.763 -2.173 0.000) 4.345 11.163 ( 2.935 1.695 0.000) 3.390 11.309 ( -3.879 -2.240 0.000) 4.479 11.824 ( -3.100 -1.790 0.000) 3.580 11.980 ( -2.703 -1.561 0.000) 3.121 14.281 ( 16.077 9.282 0.000) 18.564 15.581 ( -4.630 -2.673 0.000) 5.346 16.962 ( 8.318 4.803 0.000) 9.605 16.989 ( -3.758 -2.170 0.000) 4.340 18.759 ( -15.312 -8.840 0.000) 17.681 19.462 ( -17.951 -10.364 0.000) 20.728 ======================= Grid point 6 (7/111) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 7.689 4.440 0.000) 8.879 1.674 ( 2.668 1.540 0.000) 3.080 1.741 ( 0.966 0.557 0.000) 1.115 1.817 ( -0.244 -0.141 0.000) 0.281 1.932 ( 2.681 1.548 0.000) 3.096 3.626 ( 0.781 0.451 0.000) 0.902 4.693 ( -34.036 -19.651 0.000) 39.301 5.100 ( 20.549 11.864 0.000) 23.727 5.464 ( 16.197 9.351 0.000) 18.703 5.466 ( -29.295 -16.914 0.000) 33.827 9.702 ( 43.293 24.995 0.000) 49.991 9.874 ( 44.448 25.662 0.000) 51.324 10.567 ( 3.298 1.904 0.000) 3.808 11.100 ( 5.023 2.900 0.000) 5.800 11.217 ( -4.172 -2.409 0.000) 4.817 11.232 ( 3.291 1.900 0.000) 3.800 11.821 ( 4.065 2.347 0.000) 4.694 11.914 ( -3.179 -1.836 0.000) 3.671 14.515 ( 4.482 2.588 0.000) 5.176 15.420 ( -9.305 -5.372 0.000) 10.745 16.987 ( 2.761 1.594 0.000) 3.188 17.159 ( 8.768 5.062 0.000) 10.124 18.401 ( -15.662 -9.042 0.000) 18.084 19.040 ( -18.607 -10.743 0.000) 21.485 ======================= Grid point 7 (8/111) ======================= q-point: ( 0.39 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 1.929 1.113 0.000) 2.227 1.761 ( 0.636 0.367 0.000) 0.735 1.790 ( 4.643 2.681 0.000) 5.361 1.811 ( -0.247 -0.142 0.000) 0.285 1.989 ( 2.194 1.267 0.000) 2.533 3.651 ( 1.516 0.876 0.000) 1.751 3.957 ( -28.954 -16.717 0.000) 33.433 4.835 ( -24.819 -14.329 0.000) 28.659 5.508 ( 14.780 8.533 0.000) 17.067 5.785 ( 11.498 6.638 0.000) 13.277 10.369 ( 13.632 7.870 0.000) 15.741 10.647 ( 3.722 2.149 0.000) 4.298 10.675 ( 23.369 13.492 0.000) 26.984 11.114 ( -4.762 -2.749 0.000) 5.499 11.321 ( 4.457 2.573 0.000) 5.146 11.485 ( 28.871 16.669 0.000) 33.338 11.828 ( -4.427 -2.556 0.000) 5.112 12.092 ( 20.811 12.015 0.000) 24.030 14.499 ( -5.463 -3.154 0.000) 6.308 15.146 ( -14.686 -8.479 0.000) 16.958 17.088 ( 5.618 3.244 0.000) 6.487 17.365 ( 9.115 5.263 0.000) 10.526 18.050 ( -14.531 -8.389 0.000) 16.778 18.618 ( -17.757 -10.252 0.000) 20.504 ======================= Grid point 8 (9/111) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 1.347 0.778 0.000) 1.555 1.765 ( -0.312 -0.180 0.000) 0.360 1.804 ( -0.454 -0.262 0.000) 0.524 1.863 ( 1.827 1.055 0.000) 2.109 2.029 ( 1.262 0.729 0.000) 1.458 3.413 ( -17.159 -9.907 0.000) 19.814 3.700 ( 2.644 1.526 0.000) 3.053 4.358 ( -15.908 -9.184 0.000) 18.369 5.771 ( 7.854 4.534 0.000) 9.069 5.987 ( 5.979 3.452 0.000) 6.904 10.507 ( 1.907 1.101 0.000) 2.202 10.738 ( 4.052 2.340 0.000) 4.679 10.985 ( 6.269 3.620 0.000) 7.239 11.002 ( -4.806 -2.775 0.000) 5.549 11.436 ( 5.508 3.180 0.000) 6.360 11.712 ( -5.517 -3.185 0.000) 6.370 12.203 ( 28.272 16.323 0.000) 32.646 12.696 ( 27.229 15.721 0.000) 31.441 14.296 ( -10.818 -6.246 0.000) 12.492 14.760 ( -17.547 -10.130 0.000) 20.261 17.234 ( 6.762 3.904 0.000) 7.808 17.580 ( 9.526 5.500 0.000) 11.000 17.748 ( -11.409 -6.587 0.000) 13.175 18.239 ( -14.718 -8.497 0.000) 16.995 ======================= Grid point 9 (10/111) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 0.000 0.000 0.000) 0.000 1.787 ( -0.000 -0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.745 ( -0.000 -0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 5.862 ( 0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 10.524 ( 0.000 0.000 0.000) 0.000 10.805 ( 0.000 0.000 0.000) 0.000 10.925 ( -0.000 -0.000 0.000) 0.000 11.049 ( 0.000 0.000 0.000) 0.000 11.549 ( 0.000 0.000 0.000) 0.000 11.599 ( -0.000 -0.000 0.000) 0.000 12.576 ( 0.000 0.000 0.000) 0.000 13.082 ( 0.000 0.000 0.000) 0.000 14.130 ( 0.000 0.000 0.000) 0.000 14.497 ( 0.000 0.000 0.000) 0.000 17.349 ( 0.000 0.000 0.000) 0.000 17.579 ( -0.000 -0.000 0.000) 0.000 17.744 ( 0.000 0.000 0.000) 0.000 18.013 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 20 (11/111) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 7.539 13.059 0.000) 15.079 0.901 ( 10.808 18.720 0.000) 21.616 1.351 ( 10.782 18.675 0.000) 21.564 1.840 ( -1.164 -2.017 0.000) 2.329 1.872 ( -0.376 -0.651 0.000) 0.752 2.243 ( 20.019 34.674 0.000) 40.038 2.882 ( 22.457 38.897 0.000) 44.914 3.621 ( 8.073 13.983 0.000) 16.146 4.409 ( 26.682 46.215 0.000) 53.364 4.438 ( 15.122 26.192 0.000) 30.244 7.369 ( -7.460 -12.921 0.000) 14.920 7.964 ( -8.387 -14.526 0.000) 16.773 10.258 ( 1.526 2.643 0.000) 3.052 10.912 ( 1.704 2.952 0.000) 3.409 11.411 ( 17.312 29.985 0.000) 34.623 11.557 ( -2.333 -4.042 0.000) 4.667 11.663 ( 10.199 17.666 0.000) 20.399 12.192 ( -1.777 -3.078 0.000) 3.554 12.197 ( -1.378 -2.386 0.000) 2.755 15.343 ( 3.710 6.426 0.000) 7.420 16.497 ( 1.922 3.328 0.000) 3.843 18.853 ( -22.413 -38.820 0.000) 44.825 19.717 ( -4.919 -8.520 0.000) 9.838 20.562 ( -5.584 -9.671 0.000) 11.167 ======================= Grid point 21 (12/111) ======================= q-point: ( 0.11 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 9.899 11.304 0.000) 15.026 1.226 ( 8.701 11.711 0.000) 14.589 1.621 ( 6.410 7.343 0.000) 9.747 1.794 ( -1.649 -1.847 0.000) 2.476 1.856 ( -0.545 -0.792 0.000) 0.961 2.989 ( 24.449 34.860 0.000) 42.579 3.399 ( 10.048 10.061 0.000) 14.219 3.981 ( 13.429 19.887 0.000) 23.996 5.309 ( 41.301 45.218 0.000) 61.241 5.515 ( 44.132 47.835 0.000) 65.083 7.022 ( -14.777 -17.924 0.000) 23.230 7.589 ( -15.510 -18.761 0.000) 24.342 10.326 ( 2.074 4.386 0.000) 4.852 10.987 ( 2.619 4.401 0.000) 5.121 11.437 ( -5.654 -3.175 0.000) 6.484 11.501 ( -1.059 -4.024 0.000) 4.161 12.103 ( -4.247 -3.696 0.000) 5.630 12.145 ( -1.948 -2.625 0.000) 3.269 12.564 ( 35.186 39.330 0.000) 52.772 15.485 ( 5.210 5.447 0.000) 7.537 16.585 ( 3.846 4.344 0.000) 5.802 18.042 ( -27.154 -31.764 0.000) 41.788 19.503 ( -8.723 -10.272 0.000) 13.476 20.320 ( -9.879 -11.496 0.000) 15.157 ======================= Grid point 22 (13/111) ======================= q-point: ( 0.17 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 10.419 9.792 0.000) 14.298 1.437 ( 5.526 6.706 0.000) 8.690 1.742 ( 0.302 0.990 0.000) 1.035 1.765 ( 1.947 1.464 0.000) 2.436 1.839 ( -0.472 -0.818 0.000) 0.944 3.544 ( 3.610 2.523 0.000) 4.405 3.750 ( 22.339 33.234 0.000) 40.044 4.451 ( 15.139 23.621 0.000) 28.056 6.463 ( -18.467 -15.695 0.000) 24.235 6.580 ( 49.195 43.028 0.000) 65.357 6.847 ( 47.586 37.313 0.000) 60.470 7.079 ( -18.308 -20.245 0.000) 27.296 10.412 ( 1.898 5.706 0.000) 6.013 11.082 ( 2.380 5.435 0.000) 5.933 11.294 ( -6.146 -4.348 0.000) 7.528 11.432 ( -2.621 -2.995 0.000) 3.980 11.979 ( -5.136 -4.560 0.000) 6.869 12.082 ( -2.680 -1.685 0.000) 3.165 13.460 ( 29.418 26.348 0.000) 39.492 15.604 ( 3.038 2.740 0.000) 4.092 16.714 ( 5.664 5.102 0.000) 7.623 17.376 ( -18.768 -19.700 0.000) 27.209 19.221 ( -11.216 -11.420 0.000) 16.007 20.001 ( -12.913 -12.737 0.000) 18.138 ======================= Grid point 23 (14/111) ======================= q-point: ( 0.22 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 9.749 8.101 0.000) 12.676 1.564 ( 3.582 3.645 0.000) 5.110 1.727 ( -0.373 -0.103 0.000) 0.387 1.824 ( -0.119 -0.721 0.000) 0.730 1.839 ( 2.521 2.309 0.000) 3.419 3.592 ( 1.402 0.229 0.000) 1.420 4.434 ( 18.546 32.030 0.000) 37.012 4.939 ( 13.284 22.523 0.000) 26.149 5.820 ( -27.986 -21.175 0.000) 35.094 6.428 ( -24.950 -22.453 0.000) 33.566 7.939 ( 53.311 38.406 0.000) 65.704 8.134 ( 52.376 37.405 0.000) 64.361 10.499 ( 1.239 6.277 0.000) 6.398 11.151 ( -5.018 -4.268 0.000) 6.587 11.171 ( 1.255 5.935 0.000) 6.067 11.356 ( -3.393 -1.693 0.000) 3.792 11.849 ( -4.066 -4.797 0.000) 6.288 12.023 ( -2.873 -0.389 0.000) 2.899 14.088 ( 19.506 15.061 0.000) 24.644 15.624 ( -2.213 -0.640 0.000) 2.304 16.878 ( 7.134 5.453 0.000) 8.979 17.021 ( -6.357 -8.941 0.000) 10.970 18.896 ( -12.713 -12.216 0.000) 17.631 19.627 ( -15.021 -13.639 0.000) 20.289 ======================= Grid point 24 (15/111) ======================= q-point: ( 0.28 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 8.108 6.093 0.000) 10.142 1.642 ( 2.648 1.678 0.000) 3.135 1.733 ( 0.638 0.674 0.000) 0.928 1.815 ( -0.015 -0.634 0.000) 0.635 1.904 ( 2.457 1.889 0.000) 3.099 3.611 ( 0.978 -0.145 0.000) 0.988 4.968 ( -23.523 -25.329 0.000) 34.567 5.015 ( 13.297 28.245 0.000) 31.218 5.491 ( 2.494 26.342 0.000) 26.460 5.762 ( -26.139 -20.456 0.000) 33.192 9.180 ( 48.475 31.615 0.000) 57.874 9.351 ( 47.960 31.148 0.000) 57.187 10.580 ( 0.896 6.566 0.000) 6.627 11.058 ( -0.671 -2.853 0.000) 2.931 11.246 ( 0.588 6.414 0.000) 6.441 11.281 ( -4.081 -0.422 0.000) 4.102 11.765 ( 0.246 -3.987 0.000) 3.995 11.974 ( -3.180 0.808 0.000) 3.281 14.439 ( 9.086 6.390 0.000) 11.108 15.519 ( -7.288 -3.500 0.000) 8.084 16.940 ( 2.194 -2.463 0.000) 3.299 17.064 ( 8.075 5.385 0.000) 9.705 18.545 ( -13.483 -12.602 0.000) 18.455 19.217 ( -16.292 -14.108 0.000) 21.551 ======================= Grid point 25 (16/111) ======================= q-point: ( 0.33 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 2.231 0.005 0.000) 2.231 1.732 ( 5.703 3.759 0.000) 6.830 1.756 ( 0.844 1.039 0.000) 1.338 1.811 ( 0.109 -0.372 0.000) 0.388 1.961 ( 2.323 1.328 0.000) 2.675 3.629 ( 1.360 -0.084 0.000) 1.362 4.239 ( -27.374 -24.935 0.000) 37.029 5.056 ( -20.770 -20.734 0.000) 29.348 5.540 ( 4.128 28.819 0.000) 29.113 5.838 ( 2.965 27.294 0.000) 27.455 10.122 ( 27.306 15.652 0.000) 31.474 10.344 ( 34.164 20.855 0.000) 40.027 10.677 ( 1.453 9.596 0.000) 9.705 11.135 ( 8.559 0.743 0.000) 8.591 11.232 ( 3.867 3.940 0.000) 5.521 11.329 ( 1.153 7.579 0.000) 7.666 11.806 ( 6.843 -2.484 0.000) 7.280 11.950 ( 1.443 4.012 0.000) 4.264 14.538 ( -0.917 -0.087 0.000) 0.921 15.304 ( -12.178 -6.351 0.000) 13.735 17.008 ( 5.951 0.707 0.000) 5.993 17.261 ( 8.682 5.114 0.000) 10.076 18.188 ( -13.216 -12.110 0.000) 17.926 18.794 ( -16.386 -13.773 0.000) 21.406 ======================= Grid point 26 (17/111) ======================= q-point: ( 0.39 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 1.735 -2.042 0.000) 2.680 1.776 ( 0.357 0.920 0.000) 0.987 1.811 ( -0.037 0.272 0.000) 0.275 1.832 ( 3.056 1.358 0.000) 3.344 2.008 ( 1.858 0.563 0.000) 1.942 3.595 ( -20.261 -19.001 0.000) 27.777 3.662 ( 2.482 0.185 0.000) 2.489 4.519 ( -17.328 -16.727 0.000) 24.085 5.869 ( -0.162 26.932 0.000) 26.932 6.106 ( -2.432 25.116 0.000) 25.234 10.415 ( 6.078 -1.847 0.000) 6.353 10.788 ( -0.762 10.475 0.000) 10.503 10.867 ( 12.427 5.833 0.000) 13.728 11.093 ( -5.915 1.009 0.000) 6.000 11.436 ( 1.719 8.577 0.000) 8.748 11.788 ( -4.583 -0.881 0.000) 4.667 11.793 ( 34.922 12.906 0.000) 37.231 12.321 ( 28.878 9.617 0.000) 30.437 14.423 ( -9.225 -4.001 0.000) 10.055 14.972 ( -17.179 -8.506 0.000) 19.170 17.142 ( 7.477 2.290 0.000) 7.820 17.467 ( 9.420 4.972 0.000) 10.652 17.860 ( -11.380 -10.468 0.000) 15.462 18.391 ( -14.771 -12.299 0.000) 19.221 ======================= Grid point 27 (18/111) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 1.500 -3.486 0.000) 3.795 1.789 ( 0.266 0.468 0.000) 0.539 1.812 ( -0.655 0.986 0.000) 1.183 1.871 ( 1.132 -0.373 0.000) 1.191 2.034 ( 0.958 -0.276 0.000) 0.997 3.215 ( -6.050 -9.737 0.000) 11.463 3.715 ( 2.929 -0.112 0.000) 2.931 4.172 ( -6.564 -8.997 0.000) 11.137 6.051 ( -7.850 23.000 0.000) 24.303 6.247 ( -8.642 22.170 0.000) 23.795 10.449 ( 3.551 -5.336 0.000) 6.410 10.869 ( -1.229 8.848 0.000) 8.933 11.004 ( -6.136 3.186 0.000) 6.914 11.007 ( 3.638 -1.145 0.000) 3.814 11.553 ( 2.155 7.805 0.000) 8.097 11.683 ( -6.763 0.613 0.000) 6.790 12.398 ( 20.762 2.102 0.000) 20.868 12.882 ( 22.139 1.319 0.000) 22.178 14.208 ( -8.938 -1.541 0.000) 9.070 14.608 ( -13.580 -3.757 0.000) 14.090 17.298 ( 6.743 2.463 0.000) 7.178 17.604 ( -6.720 -7.575 0.000) 10.126 17.680 ( 8.783 4.377 0.000) 9.814 18.061 ( -9.680 -9.070 0.000) 13.265 ======================= Grid point 39 (19/111) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 7.186 12.447 0.000) 14.373 1.425 ( 4.624 8.010 0.000) 9.249 1.741 ( 2.797 4.845 0.000) 5.594 1.758 ( -0.940 -1.628 0.000) 1.880 1.838 ( -0.534 -0.926 0.000) 1.069 3.527 ( 2.199 3.809 0.000) 4.398 3.736 ( 22.264 38.562 0.000) 44.527 4.454 ( 15.267 26.443 0.000) 30.534 6.350 ( 33.035 57.219 0.000) 66.071 6.568 ( 32.638 56.530 0.000) 65.275 6.580 ( -14.992 -25.967 0.000) 29.984 7.139 ( -15.000 -25.981 0.000) 30.001 10.430 ( 3.311 5.734 0.000) 6.622 11.092 ( 3.374 5.845 0.000) 6.749 11.334 ( -3.856 -6.678 0.000) 7.711 11.434 ( -1.597 -2.767 0.000) 3.195 12.004 ( -3.533 -6.120 0.000) 7.067 12.097 ( -1.257 -2.177 0.000) 2.514 13.328 ( 20.565 35.620 0.000) 41.131 15.589 ( 2.581 4.471 0.000) 5.162 16.690 ( 3.593 6.223 0.000) 7.186 17.443 ( -15.312 -26.522 0.000) 30.625 19.261 ( -8.008 -13.870 0.000) 16.016 20.049 ( -8.962 -15.523 0.000) 17.924 ======================= Grid point 40 (20/111) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 7.861 10.317 0.000) 12.971 1.548 ( 2.889 4.340 0.000) 5.214 1.733 ( -0.573 -0.475 0.000) 0.744 1.815 ( 0.673 0.402 0.000) 0.784 1.828 ( 1.215 1.704 0.000) 2.092 3.575 ( 1.119 0.963 0.000) 1.477 4.485 ( 19.077 38.683 0.000) 43.132 4.976 ( 12.459 25.838 0.000) 28.685 6.015 ( -19.707 -23.249 0.000) 30.478 6.569 ( -19.748 -26.700 0.000) 33.210 7.532 ( 41.566 48.418 0.000) 63.812 7.729 ( 40.934 47.235 0.000) 62.504 10.542 ( 2.195 6.757 0.000) 7.104 11.193 ( -4.930 -5.464 0.000) 7.360 11.208 ( 2.456 6.789 0.000) 7.220 11.382 ( -1.752 -1.920 0.000) 2.599 11.871 ( -4.451 -6.024 0.000) 7.490 12.057 ( -1.573 -0.840 0.000) 1.783 13.944 ( 17.295 21.565 0.000) 27.644 15.644 ( 0.064 0.975 0.000) 0.977 16.830 ( 5.196 6.449 0.000) 8.282 17.032 ( -8.343 -14.009 0.000) 16.305 18.959 ( -10.275 -14.754 0.000) 17.979 19.709 ( -11.828 -16.410 0.000) 20.229 ======================= Grid point 41 (21/111) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 7.289 7.856 0.000) 10.717 1.619 ( 1.973 1.745 0.000) 2.633 1.732 ( 0.297 0.610 0.000) 0.678 1.807 ( -0.019 -0.858 0.000) 0.858 1.886 ( 1.962 2.253 0.000) 2.987 3.595 ( 0.765 0.055 0.000) 0.767 5.062 ( -15.642 -21.475 0.000) 26.568 5.133 ( 11.737 34.207 0.000) 36.165 5.769 ( -0.158 26.701 0.000) 26.702 5.958 ( -20.769 -21.452 0.000) 29.858 8.717 ( 44.083 39.198 0.000) 58.990 8.890 ( 43.478 38.089 0.000) 57.802 10.632 ( 0.976 5.796 0.000) 5.878 11.072 ( -3.802 -2.751 0.000) 4.693 11.306 ( 1.021 6.830 0.000) 6.906 11.334 ( -2.432 -0.612 0.000) 2.508 11.747 ( -3.125 -4.943 0.000) 5.848 12.026 ( -1.927 0.486 0.000) 1.987 14.347 ( 10.802 10.775 0.000) 15.258 15.598 ( -4.785 -2.145 0.000) 5.244 16.873 ( 0.414 -5.526 0.000) 5.542 16.995 ( 6.493 6.135 0.000) 8.932 18.620 ( -11.484 -15.279 0.000) 19.114 19.321 ( -13.703 -16.929 0.000) 21.781 ======================= Grid point 42 (22/111) ======================= q-point: ( 0.28 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 1.627 -0.372 0.000) 1.669 1.675 ( 5.720 5.020 0.000) 7.611 1.753 ( 0.877 1.210 0.000) 1.494 1.802 ( 0.281 -0.607 0.000) 0.669 1.938 ( 1.915 1.477 0.000) 2.418 3.607 ( 0.892 -0.241 0.000) 0.924 4.405 ( -23.930 -30.033 0.000) 38.400 5.166 ( -17.134 -21.811 0.000) 27.736 5.847 ( 1.412 37.159 0.000) 37.186 6.157 ( 1.008 38.948 0.000) 38.961 9.773 ( 36.376 27.227 0.000) 45.437 9.946 ( 38.810 28.163 0.000) 47.952 10.715 ( 4.464 5.471 0.000) 7.061 11.027 ( 0.251 1.199 0.000) 1.225 11.285 ( -3.122 0.603 0.000) 3.179 11.390 ( 1.568 6.663 0.000) 6.845 11.687 ( 1.479 -2.870 0.000) 3.229 11.999 ( -2.167 1.468 0.000) 2.618 14.534 ( 2.935 3.313 0.000) 4.426 15.439 ( -9.651 -4.677 0.000) 10.724 16.902 ( 5.763 -1.132 0.000) 5.874 17.173 ( 7.457 5.431 0.000) 9.225 18.267 ( -11.657 -14.966 0.000) 18.970 18.908 ( -14.479 -16.716 0.000) 22.115 ======================= Grid point 43 (23/111) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 1.286 -2.479 0.000) 2.793 1.777 ( 0.546 0.831 0.000) 0.995 1.790 ( 3.548 1.896 0.000) 4.023 1.807 ( 0.681 0.108 0.000) 0.690 1.980 ( 1.789 0.504 0.000) 1.859 3.625 ( 1.592 -0.327 0.000) 1.626 3.726 ( -20.846 -26.011 0.000) 33.334 4.620 ( -16.989 -22.176 0.000) 27.936 6.255 ( -2.794 41.666 0.000) 41.759 6.517 ( -5.461 39.987 0.000) 40.358 10.301 ( 7.561 3.256 0.000) 8.232 10.682 ( 19.701 12.761 0.000) 23.473 10.928 ( 0.355 13.841 0.000) 13.845 11.179 ( 4.122 3.979 0.000) 5.729 11.323 ( 22.462 4.335 0.000) 22.877 11.514 ( 2.207 10.270 0.000) 10.504 11.769 ( 8.816 -0.846 0.000) 8.856 12.022 ( 7.192 2.433 0.000) 7.593 14.523 ( -5.160 -0.948 0.000) 5.246 15.173 ( -14.516 -6.342 0.000) 15.841 17.023 ( 7.944 0.915 0.000) 7.997 17.360 ( 8.416 4.683 0.000) 9.631 17.931 ( -10.603 -13.436 0.000) 17.116 18.500 ( -13.838 -15.368 0.000) 20.680 ======================= Grid point 44 (24/111) ======================= q-point: ( 0.39 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 1.038 -4.559 0.000) 4.676 1.789 ( 0.264 0.358 0.000) 0.445 1.822 ( 0.376 0.658 0.000) 0.758 1.839 ( 1.765 -0.801 0.000) 1.938 2.008 ( 1.420 -0.503 0.000) 1.506 3.222 ( -10.728 -18.042 0.000) 20.991 3.659 ( 2.829 -0.391 0.000) 2.856 4.192 ( -9.794 -15.543 0.000) 18.372 6.544 ( -11.279 39.889 0.000) 41.453 6.752 ( -13.009 38.763 0.000) 40.888 10.344 ( 2.161 -4.615 0.000) 5.096 10.923 ( 5.050 0.373 0.000) 5.064 11.005 ( -3.076 10.262 0.000) 10.713 11.155 ( -5.662 5.034 0.000) 7.576 11.630 ( -0.132 10.105 0.000) 10.106 11.801 ( -4.202 2.159 0.000) 4.724 11.950 ( 32.005 1.738 0.000) 32.052 12.418 ( 29.381 -1.402 0.000) 29.414 14.370 ( -10.083 -0.466 0.000) 10.094 14.840 ( -16.489 -3.749 0.000) 16.910 17.183 ( 8.719 1.855 0.000) 8.914 17.560 ( 9.654 4.245 0.000) 10.546 17.643 ( -8.300 -11.147 0.000) 13.898 18.138 ( -11.492 -12.895 0.000) 17.272 ======================= Grid point 45 (25/111) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 2.647 -4.584 0.000) 5.293 1.793 ( -0.046 0.079 0.000) 0.091 1.829 ( -0.325 0.564 0.000) 0.651 1.847 ( 1.109 -1.920 0.000) 2.217 2.018 ( 0.713 -1.235 0.000) 1.426 3.035 ( 4.721 -8.177 0.000) 9.442 3.694 ( 1.109 -1.921 0.000) 2.218 4.016 ( 3.712 -6.429 0.000) 7.424 6.648 ( -20.601 35.683 0.000) 41.203 6.834 ( -20.529 35.557 0.000) 41.058 10.336 ( 3.163 -5.479 0.000) 6.326 10.960 ( 1.769 -3.063 0.000) 3.537 11.034 ( -4.185 7.248 0.000) 8.370 11.125 ( -4.752 8.231 0.000) 9.504 11.711 ( -3.820 6.616 0.000) 7.640 11.740 ( -3.150 5.457 0.000) 6.301 12.264 ( 8.784 -15.214 0.000) 17.567 12.712 ( 10.417 -18.043 0.000) 20.835 14.258 ( -3.640 6.304 0.000) 7.279 14.646 ( -4.208 7.288 0.000) 8.416 17.318 ( 0.822 -1.423 0.000) 1.643 17.465 ( 3.063 -5.305 0.000) 6.126 17.732 ( 0.382 -0.662 0.000) 0.765 17.905 ( 2.889 -5.005 0.000) 5.779 ======================= Grid point 59 (26/111) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 5.426 9.398 0.000) 10.852 1.611 ( 1.153 1.997 0.000) 2.306 1.733 ( 0.257 0.445 0.000) 0.514 1.802 ( -0.395 -0.684 0.000) 0.790 1.881 ( 1.470 2.547 0.000) 2.941 3.588 ( 0.258 0.447 0.000) 0.516 5.090 ( -12.687 -21.975 0.000) 25.375 5.214 ( 17.598 30.480 0.000) 35.196 5.921 ( 12.101 20.960 0.000) 24.202 6.036 ( -13.317 -23.065 0.000) 26.633 8.517 ( 28.732 49.765 0.000) 57.463 8.689 ( 28.034 48.556 0.000) 56.067 10.652 ( 2.052 3.554 0.000) 4.103 11.100 ( -1.840 -3.187 0.000) 3.680 11.332 ( 2.921 5.059 0.000) 5.842 11.351 ( -0.766 -1.327 0.000) 1.532 11.754 ( -2.995 -5.188 0.000) 5.991 12.046 ( -0.250 -0.433 0.000) 0.500 14.304 ( 8.325 14.419 0.000) 16.650 15.630 ( -1.521 -2.634 0.000) 3.042 16.838 ( -3.098 -5.366 0.000) 6.196 16.968 ( 4.242 7.348 0.000) 8.484 18.642 ( -9.719 -16.833 0.000) 19.437 19.355 ( -10.958 -18.980 0.000) 21.916 ======================= Grid point 60 (27/111) ======================= q-point: ( 0.22 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 0.596 -0.211 0.000) 0.632 1.640 ( 4.714 6.284 0.000) 7.855 1.750 ( 0.750 1.175 0.000) 1.394 1.793 ( 0.016 -0.520 0.000) 0.520 1.926 ( 1.330 1.685 0.000) 2.146 3.595 ( 0.344 -0.009 0.000) 0.344 4.477 ( -20.841 -32.701 0.000) 38.778 5.218 ( -15.409 -24.116 0.000) 28.619 6.131 ( 11.210 36.880 0.000) 38.546 6.467 ( 11.003 38.330 0.000) 39.878 9.486 ( 31.823 37.743 0.000) 49.368 9.638 ( 31.827 36.643 0.000) 48.535 10.673 ( 0.578 -2.256 0.000) 2.328 11.085 ( -0.736 4.254 0.000) 4.318 11.325 ( -1.323 -0.417 0.000) 1.387 11.393 ( 1.063 0.601 0.000) 1.221 11.689 ( -1.225 0.356 0.000) 1.276 12.037 ( -0.885 0.472 0.000) 1.003 14.516 ( 4.357 6.245 0.000) 7.614 15.530 ( -5.869 -4.850 0.000) 7.613 16.811 ( 2.877 -0.606 0.000) 2.940 17.120 ( 5.335 6.389 0.000) 8.323 18.299 ( -10.424 -16.620 0.000) 19.618 18.962 ( -12.409 -18.828 0.000) 22.549 ======================= Grid point 61 (28/111) ======================= q-point: ( 0.28 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.310 -2.357 0.000) 2.377 1.753 ( 3.122 2.623 0.000) 4.078 1.775 ( 0.635 0.976 0.000) 1.164 1.794 ( 0.673 -0.033 0.000) 0.673 1.959 ( 1.217 0.590 0.000) 1.353 3.602 ( 0.688 -0.277 0.000) 0.742 3.798 ( -20.134 -30.322 0.000) 36.398 4.669 ( -16.354 -25.426 0.000) 30.232 6.702 ( 4.466 45.748 0.000) 45.965 6.996 ( 1.842 44.209 0.000) 44.247 10.225 ( 12.693 16.759 0.000) 21.024 10.456 ( 25.622 22.605 0.000) 34.168 10.774 ( 20.956 1.898 0.000) 21.042 11.130 ( -1.824 7.941 0.000) 8.148 11.298 ( -1.828 0.648 0.000) 1.940 11.433 ( 7.986 -2.893 0.000) 8.494 11.711 ( -0.231 5.406 0.000) 5.411 12.023 ( -1.344 0.665 0.000) 1.499 14.582 ( -1.185 1.759 0.000) 2.121 15.335 ( -10.501 -5.498 0.000) 11.854 16.901 ( 6.652 1.129 0.000) 6.747 17.278 ( 6.419 5.095 0.000) 8.195 17.963 ( -9.816 -15.195 0.000) 18.090 18.563 ( -12.481 -17.554 0.000) 21.539 ======================= Grid point 62 (29/111) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -0.108 -5.015 0.000) 5.016 1.788 ( 0.243 0.461 0.000) 0.521 1.799 ( 1.508 -1.078 0.000) 1.853 1.815 ( 1.035 0.583 0.000) 1.187 1.980 ( 1.151 -0.599 0.000) 1.298 3.224 ( -13.751 -23.792 0.000) 27.480 3.617 ( 1.553 -0.469 0.000) 1.623 4.199 ( -11.274 -19.492 0.000) 22.517 7.158 ( -6.470 48.096 0.000) 48.529 7.392 ( -8.979 46.919 0.000) 47.770 10.305 ( -2.023 -1.799 0.000) 2.707 10.855 ( 5.723 4.950 0.000) 7.566 11.160 ( -3.629 7.706 0.000) 8.517 11.277 ( -1.720 5.293 0.000) 5.565 11.377 ( 33.801 0.877 0.000) 33.812 11.684 ( 14.802 3.696 0.000) 15.256 11.784 ( 4.747 3.603 0.000) 5.959 12.026 ( 4.860 -2.034 0.000) 5.269 14.524 ( -6.671 1.573 0.000) 6.854 15.075 ( -13.899 -2.875 0.000) 14.193 17.047 ( 8.446 1.423 0.000) 8.565 17.445 ( 7.927 3.868 0.000) 8.820 17.666 ( -8.252 -12.830 0.000) 15.254 18.194 ( -11.141 -15.017 0.000) 18.698 ======================= Grid point 63 (30/111) ======================= q-point: ( 0.39 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 1.385 -6.357 0.000) 6.506 1.795 ( 0.029 0.386 0.000) 0.387 1.799 ( 1.404 -3.159 0.000) 3.457 1.833 ( 0.350 0.440 0.000) 0.563 1.988 ( 1.078 -1.481 0.000) 1.832 2.894 ( -1.590 -14.512 0.000) 14.599 3.647 ( 2.360 -0.815 0.000) 2.496 3.917 ( -2.585 -11.759 0.000) 12.040 7.414 ( -18.977 46.320 0.000) 50.057 7.606 ( -20.069 45.850 0.000) 50.050 10.251 ( 0.444 -4.349 0.000) 4.372 10.905 ( 1.306 -1.787 0.000) 2.213 11.160 ( -3.015 4.783 0.000) 5.654 11.285 ( -3.889 7.355 0.000) 8.320 11.814 ( -0.687 7.824 0.000) 7.854 11.837 ( 22.454 -12.715 0.000) 25.804 11.861 ( -3.010 3.421 0.000) 4.556 12.227 ( 22.047 -17.690 0.000) 28.267 14.425 ( -7.486 5.953 0.000) 9.564 14.853 ( -10.974 5.027 0.000) 12.071 17.216 ( 9.329 1.423 0.000) 9.437 17.425 ( -6.119 -10.551 0.000) 12.196 17.634 ( 9.842 3.180 0.000) 10.344 17.889 ( -8.442 -11.770 0.000) 14.485 ======================= Grid point 78 (31/111) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -1.008 -1.746 0.000) 2.016 1.739 ( 1.982 3.433 0.000) 3.964 1.775 ( 0.717 1.241 0.000) 1.433 1.788 ( 0.018 0.030 0.000) 0.035 1.952 ( 0.506 0.876 0.000) 1.011 3.595 ( -0.003 -0.005 0.000) 0.006 3.820 ( -18.681 -32.356 0.000) 37.361 4.683 ( -15.506 -26.857 0.000) 31.012 6.910 ( 22.233 38.508 0.000) 44.466 7.221 ( 20.983 36.343 0.000) 41.966 10.199 ( 18.798 32.559 0.000) 37.595 10.329 ( 18.396 31.862 0.000) 36.791 10.581 ( -3.051 -5.284 0.000) 6.101 11.199 ( 3.464 6.000 0.000) 6.928 11.314 ( -0.366 -0.634 0.000) 0.732 11.342 ( -2.330 -4.036 0.000) 4.660 11.750 ( 2.552 4.420 0.000) 5.104 12.039 ( -0.183 -0.317 0.000) 0.366 14.600 ( 1.368 2.369 0.000) 2.735 15.403 ( -4.480 -7.760 0.000) 8.960 16.844 ( 2.112 3.659 0.000) 4.225 17.247 ( 3.681 6.376 0.000) 7.362 17.971 ( -9.200 -15.935 0.000) 18.400 18.583 ( -10.913 -18.901 0.000) 21.825 ======================= Grid point 79 (32/111) ======================= q-point: ( 0.28 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -1.681 -4.723 0.000) 5.013 1.772 ( 0.394 -0.855 0.000) 0.941 1.791 ( 0.114 0.702 0.000) 0.711 1.802 ( 1.087 0.742 0.000) 1.316 1.961 ( 0.341 -0.427 0.000) 0.547 3.224 ( -15.306 -26.596 0.000) 30.686 3.596 ( 0.404 -0.276 0.000) 0.489 4.197 ( -12.123 -21.206 0.000) 24.426 7.618 ( 10.518 45.260 0.000) 46.466 7.882 ( 8.430 43.907 0.000) 44.709 10.402 ( -9.145 1.856 0.000) 9.332 10.830 ( 8.514 14.540 0.000) 16.849 10.830 ( 26.385 2.232 0.000) 26.480 11.285 ( -1.157 6.596 0.000) 6.696 11.322 ( 10.899 -7.582 0.000) 13.277 11.328 ( 1.711 3.317 0.000) 3.732 11.835 ( 1.008 5.973 0.000) 6.057 12.023 ( -1.220 -0.549 0.000) 1.338 14.617 ( -1.714 2.023 0.000) 2.651 15.233 ( -7.704 -4.425 0.000) 8.884 16.944 ( 5.248 2.993 0.000) 6.041 17.375 ( 4.866 4.595 0.000) 6.693 17.674 ( -7.992 -13.497 0.000) 15.685 18.223 ( -10.208 -16.287 0.000) 19.221 ======================= Grid point 80 (33/111) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -1.216 -7.525 0.000) 7.623 1.747 ( 0.129 -4.020 0.000) 4.022 1.801 ( 0.051 0.908 0.000) 0.909 1.827 ( 0.886 0.666 0.000) 1.108 1.957 ( 0.535 -1.568 0.000) 1.657 2.804 ( -6.726 -17.819 0.000) 19.047 3.607 ( 1.375 -0.492 0.000) 1.461 3.865 ( -5.932 -13.672 0.000) 14.903 8.138 ( -6.198 49.497 0.000) 49.884 8.353 ( -8.393 48.897 0.000) 49.612 10.258 ( -5.996 -2.519 0.000) 6.503 10.899 ( -2.672 -0.224 0.000) 2.681 11.111 ( 12.237 -13.533 0.000) 18.245 11.389 ( -0.559 5.561 0.000) 5.589 11.416 ( 10.392 3.468 0.000) 10.956 11.565 ( 23.966 -15.170 0.000) 28.363 11.901 ( -0.143 5.814 0.000) 5.816 11.990 ( -2.051 -0.160 0.000) 2.058 14.594 ( -4.644 5.199 0.000) 6.971 15.073 ( -8.858 2.469 0.000) 9.196 17.077 ( 7.504 1.574 0.000) 7.667 17.430 ( -6.441 -10.634 0.000) 12.433 17.512 ( 7.028 2.829 0.000) 7.576 17.917 ( -8.444 -12.484 0.000) 15.071 ======================= Grid point 81 (34/111) ======================= q-point: ( 0.39 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 3.624 -6.276 0.000) 7.247 1.723 ( 2.323 -4.023 0.000) 4.646 1.807 ( -0.460 0.796 0.000) 0.919 1.840 ( -0.128 0.221 0.000) 0.255 1.953 ( 1.093 -1.892 0.000) 2.185 2.656 ( 5.296 -9.173 0.000) 10.593 3.627 ( 0.728 -1.260 0.000) 1.455 3.734 ( 3.683 -6.380 0.000) 7.367 8.341 ( -26.072 45.157 0.000) 52.143 8.531 ( -26.275 45.510 0.000) 52.550 10.185 ( 1.043 -1.806 0.000) 2.085 10.863 ( 1.363 -2.360 0.000) 2.725 11.131 ( 7.149 -12.383 0.000) 14.298 11.412 ( -2.832 4.905 0.000) 5.663 11.544 ( 6.200 -10.738 0.000) 12.399 11.710 ( 15.872 -27.491 0.000) 31.743 11.942 ( -2.318 4.014 0.000) 4.635 11.957 ( -1.185 2.052 0.000) 2.370 14.577 ( -4.690 8.123 0.000) 9.380 15.004 ( -5.058 8.760 0.000) 10.115 17.225 ( 3.128 -5.417 0.000) 6.255 17.246 ( 1.193 -2.066 0.000) 2.385 17.678 ( 2.991 -5.181 0.000) 5.983 17.689 ( 0.881 -1.525 0.000) 1.761 ======================= Grid point 98 (35/111) ======================= q-point: ( 0.28 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -4.072 -7.053 0.000) 8.144 1.724 ( -2.049 -3.548 0.000) 4.097 1.808 ( 0.565 0.978 0.000) 1.129 1.820 ( 0.611 1.058 0.000) 1.222 1.944 ( -0.674 -1.167 0.000) 1.347 2.773 ( -10.314 -17.865 0.000) 20.629 3.592 ( -0.037 -0.064 0.000) 0.074 3.848 ( -7.792 -13.497 0.000) 15.585 8.469 ( 22.601 39.147 0.000) 45.203 8.708 ( 21.901 37.934 0.000) 43.802 10.363 ( -2.907 -5.035 0.000) 5.814 10.790 ( -3.363 -5.824 0.000) 6.725 10.994 ( -1.092 -1.892 0.000) 2.184 11.166 ( -2.380 -4.122 0.000) 4.760 11.397 ( 3.060 5.300 0.000) 6.120 11.419 ( 2.428 4.205 0.000) 4.855 11.934 ( 2.226 3.855 0.000) 4.451 12.012 ( -0.185 -0.321 0.000) 0.370 14.664 ( 1.432 2.480 0.000) 2.864 15.168 ( -1.188 -2.057 0.000) 2.375 17.016 ( 2.406 4.166 0.000) 4.811 17.433 ( -6.162 -10.673 0.000) 12.325 17.464 ( 2.572 4.454 0.000) 5.143 17.928 ( -7.525 -13.034 0.000) 15.051 ======================= Grid point 99 (36/111) ======================= q-point: ( 0.33 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -0.816 -6.937 0.000) 6.984 1.659 ( -0.155 -4.063 0.000) 4.066 1.825 ( -0.179 1.453 0.000) 1.464 1.841 ( 0.545 0.611 0.000) 0.819 1.921 ( 0.102 -1.971 0.000) 1.973 2.533 ( -1.693 -9.138 0.000) 9.294 3.598 ( 1.167 -0.321 0.000) 1.210 3.662 ( -2.301 -6.631 0.000) 7.019 9.102 ( -2.940 46.648 0.000) 46.740 9.313 ( -4.831 46.855 0.000) 47.104 10.214 ( -8.195 -1.747 0.000) 8.379 10.677 ( 12.544 -28.903 0.000) 31.508 10.793 ( -2.833 -15.537 0.000) 15.794 11.183 ( 11.190 -16.492 0.000) 19.930 11.475 ( 0.099 2.857 0.000) 2.859 11.478 ( 1.098 2.373 0.000) 2.615 11.989 ( 0.309 2.955 0.000) 2.971 12.008 ( -1.000 1.226 0.000) 1.583 14.704 ( -1.424 4.893 0.000) 5.096 15.145 ( -2.684 3.794 0.000) 4.648 17.109 ( 4.879 1.661 0.000) 5.154 17.252 ( -4.363 -7.009 0.000) 8.256 17.559 ( 4.942 2.025 0.000) 5.340 17.711 ( -5.274 -7.850 0.000) 9.458 ======================= Grid point 117 (37/111) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.000 -0.000 0.000) 0.000 1.614 ( -0.000 -0.000 0.000) 0.000 1.848 ( -0.058 -0.101 0.000) 0.117 1.848 ( 0.058 0.101 0.000) 0.117 1.893 ( 0.000 0.000 0.000) 0.000 2.442 ( -0.000 -0.000 0.000) 0.000 3.596 ( -0.198 -0.344 0.000) 0.397 3.596 ( 0.198 0.344 0.000) 0.397 9.965 ( -19.204 -33.263 0.000) 38.409 9.965 ( 19.204 33.263 0.000) 38.408 10.189 ( -19.949 -34.553 0.000) 39.898 10.189 ( 19.949 34.553 0.000) 39.898 10.221 ( 0.000 0.000 0.000) 0.000 11.055 ( -0.000 -0.000 0.000) 0.000 11.503 ( -0.011 -0.019 0.000) 0.022 11.503 ( 0.011 0.019 0.000) 0.022 12.020 ( -0.146 -0.254 0.000) 0.293 12.020 ( 0.146 0.254 0.000) 0.293 14.757 ( -0.000 -0.000 0.000) 0.000 15.188 ( -0.000 -0.000 0.000) 0.000 17.153 ( -1.590 -2.753 0.000) 3.179 17.153 ( 1.590 2.753 0.000) 3.179 17.605 ( -1.581 -2.738 0.000) 3.161 17.605 ( 1.581 2.738 0.000) 3.161 ======================= Grid point 343 (38/111) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 0.000 -0.000 16.289) 16.289 0.331 ( 0.000 0.000 16.289) 16.289 1.066 ( 0.000 -0.000 -19.589) 19.589 1.066 ( 0.000 0.000 -19.589) 19.589 1.383 ( 0.000 0.000 65.354) 65.354 2.273 ( 0.000 0.000 26.574) 26.574 2.273 ( 0.000 -0.000 26.574) 26.574 3.208 ( 0.000 0.000 -13.645) 13.645 3.208 ( -0.000 -0.000 -13.645) 13.645 3.665 ( 0.000 -0.000 -37.779) 37.779 7.850 ( 0.000 -0.000 19.399) 19.399 8.637 ( 0.000 -0.000 -12.078) 12.078 10.275 ( 0.000 0.000 6.157) 6.157 10.275 ( 0.000 0.000 6.157) 6.157 10.706 ( 0.000 0.000 -11.813) 11.813 10.706 ( 0.000 0.000 -11.813) 11.813 11.782 ( 0.000 0.000 11.274) 11.274 11.782 ( 0.000 0.000 11.274) 11.274 12.190 ( 0.000 0.000 -5.805) 5.805 12.190 ( 0.000 -0.000 -5.805) 5.805 19.812 ( -0.000 -0.000 1.042) 1.042 19.878 ( 0.000 0.000 -1.496) 1.496 20.626 ( 0.000 -0.000 2.486) 2.486 20.744 ( 0.000 -0.000 -2.026) 2.026 ======================= Grid point 344 (39/111) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 19.772 11.415 9.816) 24.851 0.843 ( 20.863 12.045 13.723) 27.725 1.302 ( 16.111 9.302 -20.694) 27.826 1.488 ( 19.123 11.041 -19.155) 29.232 1.498 ( 10.247 5.916 54.579) 55.847 2.370 ( 9.399 5.427 27.633) 29.688 2.550 ( 25.779 14.884 25.023) 38.888 3.298 ( 7.863 4.539 -13.290) 16.095 3.599 ( 31.855 18.392 -14.450) 39.520 3.771 ( 11.499 6.639 -34.726) 37.178 7.750 ( -8.339 -4.815 17.441) 19.923 8.252 ( -15.924 -9.194 1.620) 18.459 10.289 ( 1.203 0.695 6.144) 6.299 10.721 ( 1.286 0.742 -11.938) 12.030 10.833 ( 42.614 24.603 12.499) 50.769 11.665 ( 2.384 1.376 0.425) 2.786 11.766 ( -1.346 -0.777 11.394) 11.499 12.172 ( -0.049 -0.029 -5.555) 5.556 12.175 ( -1.301 -0.751 -5.787) 5.979 12.651 ( 82.624 47.703 -82.309) 126.004 18.846 ( -74.320 -42.909 62.648) 106.251 19.432 ( -31.094 -17.952 -1.173) 35.924 20.006 ( -9.456 -5.459 18.565) 21.538 20.634 ( -8.143 -4.702 -6.083) 11.200 ======================= Grid point 345 (40/111) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 15.568 8.988 7.371) 19.429 1.130 ( 7.367 4.254 24.219) 25.670 1.612 ( 9.006 5.200 -16.921) 19.861 1.698 ( 2.501 1.444 -10.309) 10.706 1.754 ( 9.601 5.543 33.983) 35.746 2.751 ( 23.510 13.574 22.999) 35.580 3.118 ( 14.917 8.612 -5.414) 18.056 3.569 ( 15.542 8.973 -11.976) 21.575 4.422 ( 47.324 27.322 -13.473) 56.281 4.610 ( 53.428 30.847 -10.173) 62.527 7.475 ( -15.494 -8.945 15.015) 23.357 7.881 ( -17.914 -10.343 -0.938) 20.706 10.330 ( 2.396 1.384 6.098) 6.697 10.765 ( 2.464 1.423 -12.293) 12.618 11.558 ( -0.380 -0.219 8.163) 8.175 11.722 ( -2.465 -1.423 11.714) 12.055 11.869 ( 19.062 11.005 -2.422) 22.144 12.131 ( -2.523 -1.456 -5.702) 6.403 12.300 ( 25.764 14.875 16.300) 33.922 14.086 ( 44.467 25.673 -71.572) 88.085 17.623 ( -34.331 -19.821 52.813) 66.036 18.559 ( -40.460 -23.360 -5.600) 47.054 19.803 ( -9.846 -5.685 13.251) 17.460 20.407 ( -11.412 -6.589 -8.886) 15.893 ======================= Grid point 346 (41/111) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 5.776 3.335 20.826) 21.868 1.362 ( 9.528 5.501 5.620) 12.354 1.708 ( -0.567 -0.327 -5.872) 5.908 1.735 ( 2.800 1.617 -9.595) 10.125 1.923 ( 5.624 3.247 26.852) 27.627 3.294 ( 3.483 2.011 -19.910) 20.312 3.377 ( 29.145 16.827 14.612) 36.689 3.993 ( 20.724 11.965 -9.842) 25.874 5.706 ( 58.381 33.706 -3.573) 67.507 5.929 ( 58.621 33.845 -7.698) 68.126 7.053 ( -19.638 -11.338 14.153) 26.730 7.412 ( -22.424 -12.946 -1.719) 25.950 10.396 ( 3.220 1.859 5.978) 7.040 10.829 ( 2.978 1.719 -12.745) 13.201 11.459 ( -5.747 -3.318 8.232) 10.574 11.658 ( -2.995 -1.729 12.144) 12.626 11.916 ( -4.030 -2.326 -10.778) 11.739 12.063 ( -3.206 -1.851 -5.532) 6.657 13.226 ( 40.360 23.302 25.489) 53.119 14.856 ( 24.476 14.131 -47.171) 54.990 17.101 ( -13.530 -7.811 27.530) 31.654 17.718 ( -30.771 -17.766 -5.258) 35.919 19.544 ( -12.520 -7.228 12.368) 19.026 20.114 ( -14.030 -8.100 -9.184) 18.623 ======================= Grid point 347 (42/111) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 5.791 3.343 12.817) 14.456 1.530 ( 5.496 3.173 3.998) 7.500 1.695 ( -0.335 -0.193 -3.783) 3.803 1.773 ( 0.912 0.527 -5.473) 5.573 2.033 ( 4.248 2.453 25.391) 25.860 3.341 ( 1.108 0.640 -22.456) 22.492 4.040 ( 27.941 16.132 9.649) 33.676 4.492 ( 22.037 12.723 -7.739) 26.597 6.294 ( -22.332 -12.893 7.540) 26.866 6.716 ( -19.143 -11.052 -7.592) 23.372 7.276 ( 50.769 29.311 4.351) 58.784 7.407 ( 53.216 30.724 -1.291) 61.462 10.473 ( 3.339 1.928 5.701) 6.883 10.894 ( 2.475 1.429 -12.985) 13.296 11.321 ( -5.862 -3.384 8.602) 10.946 11.590 ( -2.803 -1.618 12.544) 12.955 11.805 ( -5.086 -2.936 -10.573) 12.095 11.990 ( -3.043 -1.757 -5.361) 6.409 14.006 ( 27.101 15.647 21.900) 38.195 15.259 ( 11.053 6.381 -29.688) 32.315 16.928 ( -2.488 -1.437 9.993) 10.398 17.186 ( -15.366 -8.872 -2.507) 17.920 19.233 ( -14.366 -8.294 11.841) 20.380 19.766 ( -16.081 -9.285 -8.698) 20.505 ======================= Grid point 348 (43/111) ======================= q-point: ( 0.28 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 5.509 3.181 5.659) 8.514 1.629 ( 3.380 1.952 2.738) 4.768 1.699 ( 0.696 0.402 -2.480) 2.607 1.787 ( 0.400 0.231 -3.311) 3.343 2.124 ( 3.660 2.113 24.759) 25.118 3.354 ( 0.094 0.054 -22.912) 22.912 4.645 ( 24.396 14.085 6.851) 28.991 4.983 ( 20.327 11.736 -6.080) 24.247 5.623 ( -32.119 -18.544 11.776) 38.913 6.086 ( -30.017 -17.330 -6.564) 35.276 8.560 ( 55.029 31.771 1.960) 63.572 8.688 ( 54.215 31.301 -3.081) 62.678 10.547 ( 3.057 1.765 5.248) 6.324 10.940 ( 1.587 0.916 -12.696) 12.828 11.207 ( -3.527 -2.036 8.993) 9.873 11.531 ( -2.285 -1.319 12.688) 12.959 11.705 ( -2.955 -1.706 -10.464) 11.006 11.925 ( -2.671 -1.542 -5.268) 6.104 14.476 ( 14.075 8.126 17.617) 23.969 15.385 ( 0.497 0.287 -17.715) 17.725 16.941 ( 1.759 1.016 -0.170) 2.039 16.999 ( -0.717 -0.414 -0.581) 1.012 18.888 ( -15.533 -8.968 11.234) 21.163 19.378 ( -17.536 -10.124 -7.908) 21.738 ======================= Grid point 349 (44/111) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 4.648 2.684 0.960) 5.453 1.693 ( 2.298 1.327 1.813) 3.214 1.724 ( 1.341 0.774 -1.517) 2.168 1.794 ( 0.251 0.145 -2.036) 2.057 2.199 ( 2.807 1.620 23.293) 23.517 3.344 ( -1.174 -0.678 -23.593) 23.631 4.883 ( -31.132 -17.974 14.652) 38.819 5.155 ( 19.808 11.436 5.037) 23.420 5.394 ( -29.379 -16.962 -6.918) 34.622 5.413 ( 16.741 9.665 -4.776) 19.912 9.716 ( 43.327 25.015 1.468) 50.051 9.836 ( 44.074 25.446 -3.261) 50.997 10.616 ( 3.024 1.746 4.682) 5.840 10.969 ( 0.891 0.514 -11.621) 11.667 11.204 ( 5.138 2.966 9.425) 11.137 11.486 ( -1.609 -0.929 12.070) 12.212 11.707 ( 4.449 2.568 -10.158) 11.383 11.861 ( -3.035 -1.752 -5.092) 6.181 14.666 ( 2.721 1.571 13.572) 13.931 15.307 ( -6.951 -4.013 -10.788) 13.446 16.984 ( 3.479 2.008 0.203) 4.022 17.103 ( 6.924 3.998 -4.444) 9.148 18.526 ( -15.801 -9.123 10.590) 21.096 18.966 ( -18.092 -10.445 -6.917) 22.006 ======================= Grid point 350 (45/111) ======================= q-point: ( 0.39 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 1.635 0.944 1.109) 2.189 1.746 ( 3.134 1.810 -1.546) 3.936 1.753 ( 1.016 0.587 -0.745) 1.390 1.798 ( 0.100 0.057 -1.186) 1.192 2.249 ( 1.464 0.845 20.897) 20.965 3.285 ( -4.435 -2.561 -24.327) 24.860 4.250 ( -22.389 -12.926 17.182) 31.041 4.767 ( -24.436 -14.108 -6.620) 28.982 5.549 ( 14.253 8.229 3.733) 16.876 5.744 ( 11.934 6.890 -3.712) 14.272 10.404 ( 15.209 8.781 3.342) 17.877 10.617 ( 22.112 12.767 -5.021) 26.022 10.689 ( 3.356 1.937 3.978) 5.554 10.977 ( -0.307 -0.177 -8.903) 8.910 11.464 ( -0.047 -0.027 9.480) 9.480 11.572 ( 27.498 15.876 7.925) 32.726 11.781 ( -3.992 -2.305 -4.469) 6.420 11.997 ( 21.975 12.687 -8.529) 26.770 14.615 ( -6.859 -3.960 10.225) 12.934 15.071 ( -13.449 -7.765 -7.179) 17.108 17.097 ( 6.022 3.477 1.217) 7.060 17.276 ( 7.837 4.525 -6.630) 11.218 18.175 ( -14.251 -8.228 10.056) 19.285 18.558 ( -17.093 -9.868 -5.683) 20.539 ======================= Grid point 351 (46/111) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -0.011 -0.006 -0.059) 0.060 1.769 ( 1.092 0.631 0.530) 1.368 1.798 ( -0.181 -0.104 -0.549) 0.587 1.799 ( 1.427 0.824 -2.704) 3.167 2.268 ( 0.289 0.167 18.330) 18.333 3.135 ( -7.486 -4.322 -19.429) 21.265 3.911 ( -7.143 -4.124 12.898) 15.310 4.305 ( -15.017 -8.670 -5.123) 18.081 5.802 ( 7.562 4.366 2.868) 9.191 5.955 ( 6.236 3.600 -2.953) 7.783 10.568 ( 2.520 1.455 5.697) 6.397 10.769 ( 3.465 2.000 2.903) 4.943 10.903 ( 5.613 3.241 -7.281) 9.748 10.949 ( -2.031 -1.173 -4.374) 4.963 11.491 ( 2.420 1.397 4.582) 5.367 11.680 ( -4.606 -2.659 -3.000) 6.106 12.271 ( 28.041 16.190 6.311) 32.988 12.619 ( 27.393 15.815 -6.983) 32.392 14.384 ( -11.781 -6.802 7.703) 15.633 14.710 ( -16.592 -9.580 -4.869) 19.768 17.248 ( 6.738 3.890 1.592) 7.942 17.444 ( 5.902 3.408 -7.945) 10.468 17.899 ( -8.629 -4.982 9.490) 13.761 18.198 ( -13.718 -7.920 -3.961) 16.328 ======================= Grid point 352 (47/111) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 0.000 0.000 0.311) 0.311 1.787 ( 0.000 0.000 0.053) 0.053 1.790 ( 0.000 0.000 -0.056) 0.056 1.814 ( 0.000 0.000 -3.065) 3.065 2.270 ( 0.000 0.000 17.129) 17.129 3.032 ( 0.000 0.000 -14.906) 14.906 3.850 ( 0.000 0.000 7.894) 7.894 4.119 ( 0.000 0.000 -3.665) 3.665 5.890 ( 0.000 0.000 2.556) 2.556 6.027 ( 0.000 0.000 -2.670) 2.670 10.592 ( 0.000 0.000 6.297) 6.297 10.824 ( 0.000 0.000 1.747) 1.747 10.909 ( -0.000 -0.000 -1.476) 1.476 10.960 ( 0.000 0.000 -7.921) 7.921 11.556 ( 0.000 0.000 0.591) 0.591 11.591 ( -0.000 -0.000 -0.743) 0.743 12.644 ( 0.000 0.000 6.345) 6.345 13.001 ( 0.000 0.000 -7.263) 7.263 14.206 ( 0.000 0.000 6.486) 6.486 14.462 ( 0.000 0.000 -3.476) 3.476 17.358 ( 0.000 0.000 1.040) 1.040 17.494 ( 0.000 0.000 -5.466) 5.466 17.830 ( 0.000 0.000 5.617) 5.617 17.994 ( 0.000 0.000 -1.893) 1.893 ======================= Grid point 363 (48/111) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 10.245 17.745 7.828) 21.934 1.076 ( 5.189 8.987 22.753) 25.007 1.555 ( 6.876 11.910 -18.688) 23.203 1.674 ( 2.832 4.905 -13.020) 14.199 1.690 ( 6.324 10.953 38.783) 40.793 2.630 ( 12.451 21.566 25.066) 35.333 2.998 ( 12.350 21.391 3.724) 24.980 3.490 ( 8.518 14.754 -12.382) 21.060 4.154 ( 21.206 36.731 -20.401) 47.064 4.283 ( 27.917 48.353 -11.293) 56.964 7.563 ( -7.987 -13.834 15.563) 22.302 7.985 ( -9.732 -16.856 -0.405) 19.468 10.322 ( 1.494 2.588 6.082) 6.776 10.754 ( 1.461 2.530 -12.146) 12.492 11.549 ( 16.362 28.340 11.582) 34.713 11.634 ( -2.037 -3.529 6.366) 7.558 11.804 ( 6.978 12.086 10.502) 17.465 12.136 ( -1.297 -2.246 -5.869) 6.416 12.205 ( 4.213 7.297 3.666) 9.189 13.784 ( 30.319 52.513 -78.719) 99.366 17.860 ( -24.928 -43.177 59.828) 77.879 18.809 ( -23.375 -40.486 -4.754) 46.990 19.861 ( -5.264 -9.117 13.777) 17.339 20.475 ( -6.149 -10.650 -8.497) 14.948 ======================= Grid point 364 (49/111) ======================= q-point: ( 0.11 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 4.604 5.018 22.886) 23.878 1.291 ( 8.121 10.915 6.226) 14.962 1.711 ( 1.035 1.491 -8.931) 9.114 1.713 ( 1.793 2.349 -9.713) 10.153 1.873 ( 5.073 5.873 28.438) 29.478 3.190 ( 19.736 28.654 15.504) 38.091 3.252 ( 5.617 5.465 -15.581) 17.441 3.870 ( 14.147 20.932 -10.482) 27.352 5.202 ( 44.451 48.472 -5.219) 65.975 5.421 ( 44.918 48.600 -8.325) 66.700 7.207 ( -14.569 -17.664 14.215) 26.950 7.582 ( -15.954 -19.282 -1.698) 25.084 10.388 ( 2.048 4.263 5.953) 7.603 10.818 ( 2.091 3.793 -12.516) 13.244 11.524 ( -5.458 -3.531 7.698) 10.076 11.655 ( -0.074 -3.410 11.012) 11.528 11.964 ( -2.871 -0.833 -9.364) 9.830 12.086 ( -1.817 -2.484 -5.576) 6.370 12.872 ( 33.028 36.880 26.053) 55.944 14.626 ( 23.068 25.870 -55.153) 65.140 17.233 ( -14.573 -16.890 35.726) 42.119 17.985 ( -26.834 -31.324 -5.841) 41.658 19.641 ( -8.821 -10.384 12.594) 18.554 20.224 ( -9.959 -11.607 -9.235) 17.866 ======================= Grid point 365 (50/111) ======================= q-point: ( 0.17 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 4.946 4.435 16.055) 17.375 1.485 ( 4.967 6.028 4.502) 9.015 1.700 ( -0.536 -0.395 -4.565) 4.613 1.764 ( 0.991 1.022 -6.453) 6.609 1.994 ( 3.793 3.784 25.656) 26.209 3.321 ( 1.805 0.941 -21.611) 21.706 3.870 ( 20.944 31.493 10.760) 39.322 4.364 ( 15.817 24.731 -8.248) 30.493 6.349 ( 18.566 15.494 -1.561) 24.232 6.645 ( 33.388 30.046 -7.096) 45.474 6.892 ( 16.701 9.815 9.811) 21.714 7.111 ( -7.646 -10.435 1.176) 12.990 10.472 ( 1.835 5.537 5.744) 8.186 10.893 ( 1.603 4.574 -12.849) 13.733 11.383 ( -5.892 -4.552 8.154) 11.041 11.608 ( -1.521 -2.563 11.334) 11.719 11.863 ( -5.203 -3.382 -9.319) 11.196 12.026 ( -2.647 -1.544 -5.333) 6.151 13.721 ( 27.738 24.843 23.579) 44.074 15.130 ( 13.794 12.510 -36.142) 40.657 16.965 ( -5.093 -5.095 15.930) 17.483 17.343 ( -17.758 -18.462 -3.403) 25.842 19.356 ( -11.329 -11.497 12.080) 20.161 19.906 ( -12.714 -12.592 -8.972) 20.018 ======================= Grid point 366 (51/111) ======================= q-point: ( 0.22 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 5.079 4.021 8.398) 10.606 1.597 ( 3.137 3.069 3.055) 5.347 1.695 ( 0.180 0.310 -2.957) 2.979 1.780 ( 0.511 0.138 -3.878) 3.914 2.088 ( 3.331 2.975 25.002) 25.398 3.346 ( 0.724 -0.096 -22.578) 22.590 4.516 ( 17.615 30.687 7.475) 36.165 4.876 ( 14.030 24.597 -6.059) 28.958 5.934 ( -26.321 -21.180 9.974) 35.226 6.363 ( -24.845 -22.181 -6.385) 33.912 7.967 ( 52.434 37.707 2.474) 64.632 8.101 ( 52.045 37.178 -2.935) 64.028 10.556 ( 1.089 6.127 5.402) 8.241 10.957 ( 0.283 4.714 -12.773) 13.618 11.243 ( -4.641 -4.480 8.483) 10.657 11.558 ( -1.878 -1.390 10.815) 11.065 11.741 ( -4.461 -3.341 -8.469) 10.138 11.969 ( -2.926 -0.251 -5.196) 5.968 14.304 ( 17.671 13.644 19.547) 29.674 15.364 ( 4.158 3.883 -22.584) 23.290 16.919 ( 1.156 0.444 3.096) 3.334 17.016 ( -5.256 -7.429 -0.748) 9.131 19.027 ( -12.914 -12.301 11.562) 21.254 19.539 ( -14.674 -13.412 -8.315) 21.549 ======================= Grid point 367 (52/111) ======================= q-point: ( 0.28 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 4.717 3.191 2.617) 6.268 1.663 ( 2.314 1.006 1.681) 3.032 1.714 ( 1.057 1.267 -1.501) 2.231 1.788 ( 0.445 -0.080 -2.390) 2.433 2.168 ( 2.879 2.222 24.006) 24.280 3.346 ( -0.197 -0.924 -23.069) 23.088 5.062 ( 7.703 18.369 5.564) 20.681 5.114 ( -11.324 -10.773 9.045) 18.058 5.460 ( -2.559 21.576 -1.679) 21.792 5.699 ( -26.042 -19.120 -6.024) 32.864 9.196 ( 48.240 31.472 1.602) 57.621 9.315 ( 47.849 31.098 -3.084) 57.150 10.632 ( 0.588 6.446 4.910) 8.124 10.996 ( -0.946 4.266 -11.754) 12.540 11.158 ( 0.064 -2.628 8.644) 9.035 11.520 ( -1.551 -0.054 9.882) 10.003 11.664 ( -0.590 -2.050 -7.603) 7.897 11.919 ( -3.319 0.886 -5.169) 6.206 14.611 ( 7.310 5.144 15.401) 17.807 15.372 ( -3.878 -1.663 -13.756) 14.389 16.935 ( 2.614 -1.183 0.113) 2.871 17.029 ( 5.672 3.077 -3.009) 7.120 18.672 ( -13.705 -12.638 10.955) 21.623 19.139 ( -15.836 -13.829 -7.431) 22.299 ======================= Grid point 368 (53/111) ======================= q-point: ( 0.33 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 2.945 0.630 -0.196) 3.018 1.705 ( 2.906 0.604 -0.031) 2.969 1.750 ( 1.113 1.627 -0.351) 2.002 1.796 ( 0.432 0.119 -1.388) 1.459 2.228 ( 1.978 1.099 21.992) 22.108 3.312 ( -2.115 -2.760 -24.104) 24.353 4.475 ( -23.043 -21.614 16.199) 35.504 4.989 ( -21.344 -21.111 -6.574) 30.732 5.583 ( 4.265 28.925 3.974) 29.507 5.794 ( 3.259 27.638 -4.007) 28.117 10.145 ( 28.487 16.761 2.231) 33.128 10.298 ( 33.259 20.254 -3.900) 39.135 10.716 ( 0.937 8.532 3.785) 9.380 11.013 ( -1.440 3.520 -9.529) 10.260 11.276 ( 16.626 4.606 8.346) 19.165 11.510 ( -1.485 3.475 10.342) 11.011 11.725 ( 9.826 -0.489 -7.578) 12.418 11.881 ( -1.283 3.394 -5.985) 6.999 14.670 ( -2.426 -1.100 11.721) 12.019 15.211 ( -10.403 -5.575 -8.863) 14.760 17.016 ( 6.152 1.350 1.118) 6.397 17.184 ( 7.615 4.070 -5.980) 10.503 18.313 ( -13.267 -11.986 10.364) 20.667 18.727 ( -15.812 -13.420 -6.328) 21.683 ======================= Grid point 369 (54/111) ======================= q-point: ( 0.39 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 1.662 -2.077 0.295) 2.676 1.760 ( 1.956 -0.449 -2.162) 2.950 1.783 ( 0.958 1.631 -0.254) 1.908 1.807 ( 0.293 0.797 -0.745) 1.129 2.257 ( 0.886 -0.213 19.299) 19.321 3.196 ( -6.056 -6.768 -22.303) 24.081 3.995 ( -11.496 -11.725 15.803) 22.789 4.457 ( -16.721 -16.206 -5.895) 24.020 5.903 ( -0.534 26.671 3.187) 26.866 6.071 ( -2.135 25.384 -3.198) 25.673 10.475 ( 6.743 -0.626 5.572) 8.770 10.789 ( 10.415 5.278 -5.739) 13.010 10.817 ( 0.248 8.926 1.511) 9.056 11.012 ( -2.978 3.532 -6.098) 7.651 11.524 ( -1.161 6.103 6.668) 9.114 11.754 ( -4.323 0.274 -3.172) 5.369 11.866 ( 34.045 12.255 6.714) 36.801 12.237 ( 29.785 10.003 -7.552) 32.315 14.523 ( -10.365 -4.756 8.800) 14.405 14.910 ( -16.043 -7.987 -6.026) 18.908 17.157 ( 7.519 2.552 1.674) 8.114 17.358 ( 7.694 3.530 -7.572) 11.358 17.994 ( -10.438 -9.617 9.919) 17.316 18.340 ( -13.984 -11.798 -4.883) 18.936 ======================= Grid point 370 (55/111) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 1.505 -3.216 0.500) 3.585 1.774 ( 0.993 -1.218 -1.909) 2.473 1.807 ( -0.011 1.243 -0.355) 1.293 1.817 ( -0.002 0.544 -1.198) 1.316 2.260 ( 0.487 -0.954 17.118) 17.152 3.027 ( -3.040 -6.269 -15.357) 16.864 3.835 ( -0.498 -3.543 8.774) 9.475 4.130 ( -5.888 -8.427 -4.025) 11.040 6.079 ( -7.987 22.894 2.605) 24.387 6.218 ( -8.545 22.304 -2.678) 24.034 10.522 ( 3.456 -4.640 6.777) 8.911 10.884 ( -1.333 7.737 1.354) 7.967 10.909 ( 2.854 -1.352 -8.056) 8.653 10.983 ( -3.888 3.597 -2.433) 5.829 11.580 ( -0.001 6.916 2.295) 7.287 11.671 ( -6.034 1.932 -1.256) 6.459 12.463 ( 20.909 1.857 6.056) 21.848 12.805 ( 21.934 1.291 -6.994) 23.058 14.287 ( -9.499 -1.880 6.835) 11.853 14.567 ( -12.803 -3.460 -4.021) 13.859 17.310 ( 6.323 2.202 1.336) 6.827 17.475 ( 2.101 -0.834 -6.814) 7.179 17.816 ( -0.774 -2.835 7.453) 8.011 18.034 ( -8.490 -8.261 -2.676) 12.144 ======================= Grid point 382 (56/111) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 3.294 5.706 17.225) 18.442 1.474 ( 4.160 7.206 4.609) 9.512 1.703 ( -0.323 -0.560 -4.987) 5.028 1.760 ( 0.738 1.278 -6.617) 6.780 1.980 ( 2.811 4.868 25.801) 26.407 3.309 ( 1.106 1.916 -21.151) 21.266 3.863 ( 20.686 35.829 11.142) 42.846 4.366 ( 16.009 27.728 -8.266) 33.068 6.210 ( 24.769 42.902 -3.731) 49.679 6.466 ( 30.285 52.455 -8.854) 61.214 6.838 ( -6.181 -10.706 14.862) 19.331 7.144 ( -12.581 -21.790 -0.466) 25.166 10.489 ( 3.234 5.602 5.687) 8.613 10.906 ( 2.778 4.812 -12.703) 13.865 11.418 ( -3.865 -6.694 7.655) 10.879 11.603 ( -1.185 -2.052 10.446) 10.711 11.897 ( -2.971 -5.146 -8.153) 10.088 12.042 ( -1.140 -1.974 -5.257) 5.730 13.597 ( 19.470 33.723 24.200) 45.847 15.067 ( 10.364 17.950 -38.825) 44.012 16.986 ( -4.514 -7.818 18.334) 20.436 17.407 ( -14.459 -25.043 -3.647) 29.146 19.397 ( -8.060 -13.960 12.175) 20.201 19.953 ( -8.868 -15.360 -9.076) 19.924 ======================= Grid point 383 (57/111) ======================= q-point: ( 0.17 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 3.954 5.049 10.086) 11.952 1.582 ( 2.465 3.625 3.114) 5.377 1.697 ( -0.002 0.175 -3.317) 3.322 1.774 ( 0.305 0.145 -3.990) 4.004 2.070 ( 2.689 3.720 24.990) 25.408 3.334 ( 0.614 0.357 -22.252) 22.264 4.570 ( 18.073 37.102 7.603) 41.964 4.922 ( 13.789 28.812 -5.465) 32.405 6.102 ( -18.410 -22.887 8.111) 30.472 6.503 ( -18.992 -25.628 -6.483) 32.550 7.568 ( 40.157 46.673 3.059) 61.646 7.700 ( 40.153 46.320 -2.515) 61.352 10.600 ( 2.148 6.742 5.452) 8.933 10.998 ( 1.585 5.443 -12.592) 13.809 11.276 ( -4.778 -5.890 7.686) 10.797 11.564 ( -1.122 -2.162 7.849) 8.219 11.785 ( -4.078 -3.920 -5.313) 7.760 12.006 ( -1.557 -0.533 -4.901) 5.170 14.173 ( 15.893 19.820 20.734) 32.792 15.332 ( 5.542 7.470 -26.139) 27.745 16.911 ( -0.070 -0.287 5.424) 5.432 17.027 ( -7.487 -12.545 -0.665) 14.624 19.092 ( -10.385 -14.841 11.783) 21.609 19.618 ( -11.594 -16.153 -8.571) 21.652 ======================= Grid point 384 (58/111) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 3.990 3.948 3.932) 6.853 1.638 ( 1.574 0.981 1.516) 2.396 1.711 ( 0.824 1.327 -1.571) 2.215 1.779 ( 0.386 -0.178 -2.482) 2.518 2.147 ( 2.463 2.788 24.252) 24.536 3.338 ( 0.000 -0.733 -22.685) 22.697 5.159 ( -3.815 2.248 6.384) 7.770 5.192 ( 3.892 16.007 5.366) 17.325 5.751 ( -3.786 19.763 -0.830) 20.139 5.909 ( -19.924 -18.677 -4.668) 27.705 8.735 ( 43.819 38.903 1.770) 58.623 8.855 ( 43.427 38.116 -2.996) 57.859 10.691 ( 0.824 6.395 5.424) 8.425 11.062 ( -0.465 5.226 -11.486) 12.627 11.154 ( -3.046 -3.721 7.151) 8.618 11.516 ( -0.928 -3.692 1.585) 4.123 11.699 ( -3.286 0.037 0.678) 3.356 11.977 ( -2.089 0.928 -4.641) 5.173 14.534 ( 9.254 9.251 16.875) 21.353 15.409 ( -1.078 0.582 -17.094) 17.138 16.880 ( 0.349 -3.912 1.040) 4.063 16.972 ( 4.104 2.793 -2.068) 5.378 18.750 ( -11.656 -15.318 11.307) 22.324 19.238 ( -13.345 -16.627 -7.827) 22.711 ======================= Grid point 385 (59/111) ======================= q-point: ( 0.28 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 3.282 1.997 -0.278) 3.852 1.665 ( 1.605 -0.566 0.489) 1.770 1.746 ( 1.203 1.628 -0.396) 2.062 1.787 ( 0.628 0.010 -1.423) 1.555 2.207 ( 1.876 1.458 22.634) 22.759 3.313 ( -1.340 -2.629 -23.591) 23.775 4.611 ( -20.819 -26.580 15.028) 36.956 5.102 ( -17.908 -23.084 -6.251) 29.877 5.892 ( 1.658 38.093 4.139) 38.353 6.112 ( 1.247 39.046 -4.197) 39.290 9.790 ( 36.767 27.451 1.580) 45.911 9.907 ( 38.341 27.920 -3.224) 47.539 10.772 ( 2.734 6.412 5.099) 8.636 11.070 ( -1.382 2.169 -2.462) 3.560 11.142 ( 2.320 2.344 -0.348) 3.316 11.489 ( 3.654 -3.669 -2.040) 5.566 11.672 ( -2.005 3.483 3.628) 5.414 11.951 ( -2.657 2.028 -4.537) 5.635 14.681 ( 1.452 2.067 13.147) 13.387 15.319 ( -7.316 -3.597 -11.221) 13.869 16.918 ( 5.534 -0.192 1.830) 5.831 17.101 ( 6.426 3.966 -5.707) 9.465 18.394 ( -11.793 -14.874 10.767) 21.823 18.835 ( -13.995 -16.351 -6.851) 22.587 ======================= Grid point 386 (60/111) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 1.255 -2.427 0.389) 2.760 1.718 ( 2.300 -0.245 -2.762) 3.603 1.780 ( 1.069 1.338 0.026) 1.712 1.803 ( 0.877 0.578 -0.706) 1.265 2.237 ( 0.957 -0.332 20.031) 20.057 3.217 ( -4.839 -7.451 -23.389) 25.020 4.066 ( -13.935 -18.263 16.731) 28.419 4.556 ( -16.637 -21.695 -6.201) 28.034 6.294 ( -3.229 41.422 3.578) 41.701 6.479 ( -5.107 40.235 -3.478) 40.706 10.356 ( 9.242 4.929 5.029) 11.619 10.619 ( 18.134 11.746 -5.425) 22.277 10.937 ( 0.597 12.174 0.992) 12.229 11.099 ( -1.061 5.112 -6.228) 8.126 11.386 ( 27.900 5.413 6.576) 29.171 11.611 ( 4.924 6.063 5.648) 9.639 11.731 ( 8.947 1.831 -2.632) 9.504 11.952 ( 3.780 2.900 -6.022) 7.678 14.635 ( -6.390 -1.892 9.957) 11.982 15.094 ( -13.025 -5.759 -7.575) 16.130 17.043 ( 7.741 1.398 2.118) 8.146 17.260 ( 7.421 3.379 -7.405) 11.015 18.061 ( -10.295 -12.899 10.269) 19.438 18.442 ( -13.191 -14.890 -5.577) 20.659 ======================= Grid point 387 (61/111) ======================= q-point: ( 0.39 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 1.128 -4.239 0.710) 4.443 1.736 ( 1.404 -1.881 -3.602) 4.299 1.808 ( 0.787 0.866 -0.107) 1.175 1.821 ( 0.393 0.548 -0.440) 0.805 2.237 ( 0.533 -1.815 17.150) 17.254 3.013 ( -5.510 -11.144 -16.276) 20.481 3.807 ( -2.566 -7.027 10.348) 12.768 4.145 ( -9.072 -14.675 -4.540) 17.840 6.575 ( -11.564 39.739 2.806) 41.482 6.722 ( -12.784 38.939 -2.791) 41.079 10.424 ( 2.347 -3.802 7.409) 8.652 10.831 ( 4.381 -0.163 -8.227) 9.322 11.008 ( -2.828 9.209 0.406) 9.642 11.106 ( -3.976 5.686 -3.834) 7.928 11.684 ( -2.048 9.054 4.242) 10.206 11.797 ( -4.186 3.798 -0.547) 5.679 12.010 ( 31.769 1.133 5.558) 32.272 12.339 ( 29.946 -1.227 -7.046) 30.789 14.456 ( -10.899 -1.031 7.583) 13.318 14.786 ( -15.460 -3.376 -5.128) 16.635 17.200 ( 8.315 1.799 1.854) 8.707 17.404 ( 5.586 0.526 -8.083) 9.840 17.812 ( -4.871 -7.983 9.355) 13.228 18.099 ( -10.486 -12.162 -3.759) 16.493 ======================= Grid point 388 (62/111) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 2.502 -4.334 1.010) 5.106 1.738 ( 1.360 -2.356 -3.892) 4.748 1.821 ( -0.009 0.016 -0.295) 0.295 1.826 ( -0.292 0.505 -0.233) 0.628 2.230 ( 1.151 -1.993 15.777) 15.944 2.897 ( 3.728 -6.457 -12.103) 14.216 3.767 ( 1.916 -3.318 5.855) 6.997 3.983 ( 3.506 -6.072 -3.097) 7.665 6.675 ( -20.605 35.689 2.502) 41.286 6.807 ( -20.552 35.596 -2.517) 41.180 10.421 ( 2.864 -4.961 7.897) 9.756 10.860 ( 1.783 -3.089 -8.973) 9.656 11.033 ( -3.915 6.781 0.057) 7.831 11.094 ( -4.117 7.131 -2.466) 8.595 11.731 ( -4.072 7.053 1.694) 8.319 11.755 ( -3.787 6.559 1.021) 7.642 12.321 ( 9.075 -15.718 5.339) 18.918 12.636 ( 10.311 -17.859 -6.757) 21.700 14.333 ( -3.650 6.322 6.571) 9.822 14.605 ( -4.055 7.023 -3.974) 9.031 17.323 ( 0.975 -1.689 0.599) 2.040 17.416 ( 2.271 -3.933 -3.615) 5.805 17.780 ( 1.197 -2.074 3.661) 4.375 17.893 ( 2.682 -4.646 -1.251) 5.508 ======================= Grid point 402 (63/111) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 2.759 4.779 4.454) 7.092 1.629 ( 0.720 1.247 1.471) 2.059 1.711 ( 0.729 1.263 -1.654) 2.205 1.774 ( -0.004 -0.007 -2.472) 2.472 2.140 ( 1.862 3.224 24.284) 24.568 3.334 ( -0.254 -0.439 -22.561) 22.567 5.198 ( -8.113 -14.052 7.932) 18.061 5.256 ( 15.181 26.294 3.473) 30.560 5.897 ( 8.956 15.512 -1.524) 17.977 5.994 ( -11.423 -19.785 -3.852) 23.168 8.536 ( 28.498 49.360 1.817) 57.025 8.655 ( 28.036 48.559 -2.928) 56.148 10.716 ( 2.498 4.327 5.834) 7.681 11.095 ( 2.332 4.039 -11.593) 12.496 11.168 ( -2.514 -4.354 6.495) 8.214 11.503 ( -2.425 -4.201 -0.354) 4.864 11.733 ( -0.500 -0.865 2.560) 2.748 12.001 ( -0.045 -0.078 -4.279) 4.280 14.497 ( 7.257 12.570 17.461) 22.706 15.421 ( 0.761 1.318 -18.686) 18.748 16.856 ( -2.539 -4.397 1.718) 5.360 16.949 ( 2.156 3.735 -1.766) 4.660 18.774 ( -9.772 -16.926 11.450) 22.651 19.270 ( -10.742 -18.605 -7.982) 22.918 ======================= Grid point 403 (64/111) ======================= q-point: ( 0.22 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 2.450 2.821 0.031) 3.737 1.641 ( 0.425 -0.518 0.533) 0.856 1.742 ( 1.035 1.584 -0.513) 1.960 1.778 ( 0.388 0.137 -1.404) 1.463 2.194 ( 1.425 1.818 22.903) 23.019 3.310 ( -1.263 -2.391 -23.327) 23.483 4.671 ( -18.481 -29.120 14.502) 37.414 5.154 ( -15.987 -25.141 -6.231) 30.439 6.181 ( 11.386 37.511 4.549) 39.464 6.418 ( 11.186 38.406 -4.494) 40.253 9.500 ( 31.764 37.517 1.332) 49.176 9.603 ( 31.668 36.585 -2.892) 48.474 10.758 ( 0.821 -0.603 7.597) 7.665 11.123 ( -1.352 2.315 2.635) 3.759 11.157 ( 0.940 2.881 -8.639) 9.155 11.414 ( -1.163 -5.870 -4.866) 7.713 11.742 ( -0.560 3.657 6.188) 7.210 11.999 ( -0.893 1.128 -3.633) 3.907 14.672 ( 3.163 4.714 14.097) 15.197 15.385 ( -3.862 -3.018 -13.330) 14.202 16.841 ( 2.726 0.145 2.914) 3.993 17.050 ( 4.293 4.641 -5.689) 8.505 18.429 ( -10.492 -16.594 11.047) 22.528 18.886 ( -12.058 -18.400 -7.163) 23.136 ======================= Grid point 404 (65/111) ======================= q-point: ( 0.28 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.304 -2.301 0.460) 2.366 1.682 ( 1.677 0.209 -2.892) 3.350 1.775 ( 1.027 1.267 -0.104) 1.634 1.792 ( 0.884 0.562 -0.645) 1.230 2.220 ( 0.581 -0.247 20.497) 20.506 3.221 ( -4.380 -7.494 -23.668) 25.209 4.109 ( -14.523 -22.326 16.811) 31.495 4.604 ( -16.102 -24.966 -6.244) 30.358 6.747 ( 4.050 45.518 4.048) 45.877 6.954 ( 2.203 44.440 -3.854) 44.661 10.258 ( 15.555 18.423 2.835) 24.278 10.409 ( 24.579 21.952 -3.735) 33.165 10.849 ( 16.554 1.950 6.503) 17.892 11.141 ( -1.454 5.376 -0.747) 5.619 11.205 ( 1.772 2.673 -4.360) 5.412 11.395 ( 8.232 -5.172 -5.216) 11.033 11.776 ( -1.331 6.226 5.741) 8.573 11.990 ( -1.809 1.763 -3.044) 3.956 14.704 ( -2.327 0.596 10.971) 11.231 15.235 ( -8.860 -4.565 -9.366) 13.677 16.932 ( 6.233 1.589 3.048) 7.118 17.180 ( 5.683 3.789 -7.556) 10.186 18.094 ( -9.688 -14.835 10.594) 20.644 18.499 ( -11.972 -17.036 -6.049) 21.683 ======================= Grid point 405 (66/111) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 0.029 -4.705 0.820) 4.776 1.694 ( 1.005 -2.128 -4.422) 5.010 1.802 ( 0.862 0.854 0.066) 1.215 1.815 ( 0.889 0.546 -0.381) 1.111 2.210 ( -0.003 -2.404 17.265) 17.432 2.998 ( -7.382 -14.186 -17.042) 23.370 3.786 ( -4.644 -9.594 11.441) 15.637 4.149 ( -10.656 -18.495 -4.763) 21.870 7.193 ( -6.872 47.940 3.206) 48.536 7.358 ( -8.646 47.108 -3.083) 47.994 10.387 ( -1.343 -0.820 7.485) 7.648 10.772 ( 4.392 4.161 -7.317) 9.494 11.147 ( -2.680 8.112 -1.288) 8.640 11.211 ( -0.730 5.885 -4.752) 7.599 11.433 ( 32.509 -1.776 5.645) 33.044 11.688 ( 24.563 -0.679 -1.883) 24.644 11.821 ( -0.820 7.055 3.743) 8.029 11.981 ( 0.646 0.430 -3.538) 3.622 14.619 ( -7.569 0.821 8.420) 11.352 15.006 ( -12.688 -2.344 -6.471) 14.435 17.072 ( 7.936 1.486 2.579) 8.476 17.310 ( 5.853 1.367 -8.492) 10.404 17.818 ( -6.639 -10.976 10.052) 16.297 18.147 ( -10.390 -14.344 -4.520) 18.279 ======================= Grid point 406 (67/111) ======================= q-point: ( 0.39 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 1.441 -5.980 1.393) 6.307 1.684 ( 1.378 -3.402 -5.287) 6.436 1.819 ( 0.344 0.301 0.220) 0.507 1.830 ( 0.289 0.379 -0.300) 0.563 2.186 ( 0.848 -3.172 14.614) 14.978 2.780 ( -0.730 -11.505 -10.268) 15.438 3.705 ( 1.118 -3.629 4.770) 6.097 3.889 ( -2.145 -10.739 -2.669) 11.272 7.443 ( -19.164 46.278 2.622) 50.157 7.578 ( -19.934 45.940 -2.552) 50.143 10.344 ( 0.429 -3.851 8.583) 9.417 10.806 ( 1.018 -1.943 -9.015) 9.278 11.156 ( -3.124 5.379 -0.257) 6.226 11.232 ( -3.249 6.584 -3.961) 8.343 11.824 ( 8.578 -3.796 2.842) 9.801 11.880 ( 0.657 4.131 3.024) 5.161 11.922 ( 8.605 -1.857 3.573) 9.501 12.150 ( 22.625 -17.709 -6.737) 29.511 14.504 ( -7.871 5.709 6.869) 11.905 14.803 ( -10.352 5.057 -4.708) 12.446 17.226 ( 8.229 0.741 1.156) 8.343 17.356 ( 0.029 -5.363 -4.764) 7.174 17.706 ( 3.233 -2.418 5.128) 6.527 17.868 ( -6.949 -10.621 -2.026) 12.853 ======================= Grid point 421 (68/111) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -0.985 -1.707 0.486) 2.030 1.668 ( 0.508 0.881 -2.915) 3.088 1.772 ( 0.803 1.390 -0.180) 1.616 1.787 ( 0.448 0.775 -0.609) 1.082 2.214 ( 0.009 0.016 20.655) 20.655 3.221 ( -4.305 -7.456 -23.722) 25.236 4.123 ( -13.888 -24.054 16.780) 32.450 4.618 ( -15.251 -26.415 -6.229) 31.131 6.957 ( 22.043 38.179 4.306) 44.295 7.177 ( 21.168 36.663 -4.071) 42.531 10.208 ( 18.699 32.388 0.837) 37.407 10.286 ( 17.641 30.555 -2.957) 35.406 10.696 ( -1.973 -3.417 9.807) 10.571 11.182 ( -0.258 -0.446 -9.689) 9.702 11.205 ( 2.703 4.682 0.633) 5.443 11.311 ( -2.096 -3.631 -4.176) 5.918 11.823 ( 2.353 4.076 5.834) 7.496 12.016 ( 0.297 0.515 -2.296) 2.371 14.727 ( 0.553 0.957 11.401) 11.455 15.291 ( -3.556 -6.158 -10.288) 12.506 16.882 ( 2.147 3.718 3.640) 5.629 17.148 ( 2.940 5.093 -7.684) 9.676 18.104 ( -9.047 -15.671 10.727) 21.036 18.518 ( -10.565 -18.299 -6.221) 22.026 ======================= Grid point 422 (69/111) ======================= q-point: ( 0.28 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -1.528 -4.440 0.857) 4.773 1.666 ( -0.161 -1.841 -4.740) 5.088 1.797 ( 0.734 1.082 -0.045) 1.308 1.806 ( 0.767 0.704 -0.265) 1.075 2.193 ( -0.897 -2.498 17.374) 17.575 2.988 ( -8.639 -15.508 -17.431) 24.879 3.776 ( -5.924 -10.762 11.895) 17.099 4.148 ( -11.534 -20.170 -4.789) 23.723 7.658 ( 10.198 45.081 3.669) 46.365 7.845 ( 8.720 44.132 -3.441) 45.117 10.481 ( -8.008 4.008 7.015) 11.375 10.760 ( 9.330 12.393 -4.125) 16.051 10.902 ( 23.110 3.432 4.206) 23.739 11.199 ( 8.389 -3.038 -8.627) 12.411 11.258 ( -1.328 3.164 -1.933) 3.939 11.316 ( 5.798 -0.388 -2.577) 6.357 11.898 ( 0.713 5.690 4.784) 7.468 12.018 ( -0.979 1.174 -0.607) 1.645 14.718 ( -2.472 1.066 9.035) 9.428 15.151 ( -6.689 -3.493 -7.604) 10.713 16.978 ( 4.845 2.886 3.327) 6.548 17.245 ( 3.570 2.543 -8.740) 9.777 17.821 ( -7.086 -12.142 10.305) 17.431 18.171 ( -9.672 -15.575 -4.913) 18.980 ======================= Grid point 423 (70/111) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -1.001 -7.064 1.573) 7.306 1.631 ( 0.045 -4.090 -6.004) 7.264 1.817 ( 0.418 0.774 0.204) 0.903 1.826 ( 0.710 0.627 -0.227) 0.974 2.145 ( -0.407 -3.847 13.902) 14.430 2.700 ( -5.003 -14.271 -9.433) 17.824 3.661 ( -0.457 -3.758 4.566) 5.931 3.838 ( -5.275 -12.417 -2.521) 13.725 8.171 ( -6.555 49.449 3.007) 49.972 8.323 ( -8.116 49.023 -2.799) 49.769 10.354 ( -5.818 -2.015 8.828) 10.763 10.809 ( -3.441 -0.143 -8.290) 8.977 11.172 ( 8.816 -11.189 5.036) 15.108 11.323 ( -0.005 4.956 -4.646) 6.793 11.360 ( 14.246 -0.418 -3.378) 14.647 11.518 ( 23.928 -16.645 -5.010) 29.575 11.960 ( -0.463 6.070 4.139) 7.361 12.010 ( -2.087 2.651 1.492) 3.689 14.677 ( -5.143 4.741 7.335) 10.135 15.013 ( -8.125 2.813 -5.620) 10.272 17.099 ( 6.723 1.142 2.189) 7.162 17.298 ( 1.486 -2.887 -7.207) 7.905 17.650 ( -1.199 -5.380 7.740) 9.502 17.885 ( -7.516 -11.594 -3.052) 14.150 ======================= Grid point 424 (71/111) ======================= q-point: ( 0.39 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 3.450 -5.975 2.058) 7.200 1.607 ( 2.290 -3.967 -6.546) 7.989 1.825 ( -0.240 0.416 0.362) 0.602 1.836 ( -0.143 0.247 -0.283) 0.402 2.120 ( 1.821 -3.153 12.361) 12.886 2.581 ( 4.623 -8.008 -7.036) 11.619 3.649 ( 1.256 -2.176 1.919) 3.162 3.724 ( 3.304 -5.722 -0.999) 6.682 8.370 ( -26.127 45.254 2.649) 52.322 8.504 ( -26.267 45.495 -2.479) 52.592 10.285 ( 0.918 -1.590 9.215) 9.396 10.767 ( 1.016 -1.759 -8.938) 9.166 11.178 ( 4.711 -8.161 3.918) 10.205 11.344 ( -2.509 4.345 -4.921) 7.027 11.498 ( 9.060 -15.692 -2.335) 18.269 11.653 ( 17.038 -29.510 -5.551) 34.525 11.997 ( -2.517 4.360 3.129) 5.928 11.998 ( -2.464 4.269 3.670) 6.145 14.653 ( -4.680 8.107 6.699) 11.511 14.953 ( -4.946 8.567 -4.865) 11.024 17.218 ( 2.786 -4.825 -0.455) 5.590 17.234 ( 1.477 -2.557 -1.026) 3.126 17.687 ( 2.669 -4.623 0.668) 5.380 17.694 ( 1.232 -2.133 0.382) 2.493 ======================= Grid point 441 (72/111) ======================= q-point: ( 0.28 0.28 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -3.793 -6.570 1.615) 7.756 1.609 ( -2.076 -3.596 -6.204) 7.466 1.819 ( 0.609 1.055 -0.085) 1.221 1.821 ( 0.504 0.874 0.028) 1.009 2.129 ( -2.033 -3.521 13.682) 14.274 2.671 ( -8.224 -14.244 -9.200) 18.846 3.646 ( -1.958 -3.392 4.544) 5.999 3.822 ( -7.063 -12.234 -2.470) 14.341 8.506 ( 22.517 39.001 3.378) 45.161 8.675 ( 22.022 38.144 -3.056) 44.151 10.466 ( -2.660 -4.606 9.545) 10.927 10.823 ( -2.576 -4.462 2.135) 5.577 10.979 ( -1.243 -2.153 -1.265) 2.789 11.049 ( -2.919 -5.056 -9.850) 11.450 11.334 ( 2.571 4.453 -4.344) 6.731 11.361 ( 1.591 2.755 -4.542) 5.545 11.995 ( 2.275 3.941 4.374) 6.312 12.043 ( 0.739 1.280 2.097) 2.566 14.749 ( 1.067 1.848 7.566) 7.861 15.103 ( -0.781 -1.353 -6.074) 6.272 17.043 ( 2.051 3.552 2.645) 4.880 17.267 ( -0.441 -0.763 -7.972) 8.020 17.634 ( -3.411 -5.908 8.501) 10.900 17.892 ( -6.984 -12.096 -3.382) 14.371 ======================= Grid point 442 (73/111) ======================= q-point: ( 0.33 0.28 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -0.698 -6.498 2.475) 6.989 1.544 ( -0.183 -4.058 -7.168) 8.239 1.834 ( 0.023 0.896 0.109) 0.903 1.839 ( 0.382 0.620 -0.169) 0.747 2.072 ( -0.197 -3.066 11.193) 11.607 2.472 ( -1.388 -8.012 -5.810) 9.994 3.613 ( 0.583 -1.359 1.283) 1.958 3.658 ( -1.852 -5.778 -0.443) 6.084 9.135 ( -3.265 46.718 3.019) 46.930 9.284 ( -4.633 46.836 -2.678) 47.141 10.316 ( -8.393 -1.781 9.296) 12.650 10.722 ( 5.733 -19.810 -0.243) 20.624 10.755 ( 2.155 -20.967 0.251) 21.079 11.081 ( 13.479 -20.549 -8.651) 26.053 11.401 ( 0.166 2.587 -5.222) 5.830 11.405 ( 0.735 2.045 -5.235) 5.668 12.052 ( 0.126 3.112 4.278) 5.292 12.063 ( -0.686 2.117 3.705) 4.321 14.780 ( -1.570 4.699 6.768) 8.387 15.090 ( -2.461 3.927 -5.181) 6.952 17.118 ( 3.966 0.859 0.968) 4.171 17.214 ( -1.854 -4.577 -3.048) 5.803 17.597 ( 2.264 -0.594 2.985) 3.793 17.699 ( -4.246 -6.880 -1.260) 8.182 ======================= Grid point 460 (74/111) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -0.000 -0.000 2.944) 2.944 1.498 ( -0.000 -0.000 -7.639) 7.639 1.846 ( -0.041 -0.071 -0.135) 0.159 1.846 ( 0.041 0.071 -0.135) 0.159 2.039 ( -0.000 -0.000 10.341) 10.341 2.391 ( -0.000 -0.000 -4.880) 4.880 3.601 ( -0.140 -0.243 0.394) 0.484 3.601 ( 0.140 0.243 0.394) 0.484 9.989 ( -16.164 -27.997 1.916) 32.385 9.989 ( 16.164 27.997 1.916) 32.385 10.179 ( -16.708 -28.940 -0.837) 33.427 10.179 ( 16.708 28.940 -0.837) 33.427 10.334 ( 0.000 0.000 10.479) 10.479 10.922 ( -0.000 -0.000 -12.021) 12.021 11.426 ( -0.013 -0.023 -5.313) 5.313 11.426 ( 0.013 0.023 -5.313) 5.313 12.084 ( -0.080 -0.138 4.293) 4.296 12.084 ( 0.080 0.138 4.293) 4.296 14.832 ( -0.000 -0.000 6.606) 6.606 15.135 ( -0.000 -0.000 -5.065) 5.065 17.144 ( -1.092 -1.892 -0.637) 2.276 17.144 ( 1.092 1.892 -0.637) 2.276 17.611 ( -1.085 -1.880 0.452) 2.217 17.611 ( 1.085 1.880 0.452) 2.217 ======================= Grid point 686 (75/111) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -0.000 -17.639) 17.639 0.680 ( -0.000 -0.000 -17.639) 17.639 0.680 ( -0.000 0.000 17.639) 17.639 0.680 ( -0.000 0.000 17.639) 17.639 2.659 ( -0.000 0.000 -57.050) 57.050 2.659 ( -0.000 -0.000 57.050) 57.050 2.811 ( -0.000 0.000 -23.873) 23.873 2.811 ( 0.000 -0.000 -23.873) 23.873 2.811 ( 0.000 -0.000 23.873) 23.873 2.811 ( 0.000 -0.000 23.873) 23.873 8.289 ( -0.000 -0.000 -20.672) 20.672 8.289 ( -0.000 0.000 20.672) 20.672 10.457 ( 0.000 0.000 -11.118) 11.118 10.457 ( 0.000 -0.000 -11.118) 11.118 10.457 ( 0.000 -0.000 11.118) 11.118 10.457 ( -0.000 0.000 11.118) 11.118 12.018 ( 0.000 -0.000 -10.494) 10.494 12.018 ( -0.000 0.000 -10.494) 10.494 12.018 ( 0.000 -0.000 10.494) 10.494 12.018 ( 0.000 0.000 10.494) 10.494 19.842 ( 0.000 0.000 -1.742) 1.742 19.842 ( 0.000 -0.000 1.742) 1.742 20.688 ( 0.000 0.000 -3.138) 3.138 20.688 ( 0.000 0.000 3.138) 3.138 ======================= Grid point 688 (76/111) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 16.824 9.714 -15.741) 25.004 0.925 ( 16.824 9.714 15.741) 25.004 1.121 ( 22.408 12.937 -15.266) 30.043 1.121 ( 22.408 12.937 15.266) 30.043 2.617 ( -0.515 -0.297 -41.721) 41.725 2.617 ( -0.515 -0.297 41.721) 41.725 2.910 ( 8.774 5.066 -23.473) 25.566 2.910 ( 8.774 5.066 23.473) 25.566 3.264 ( 36.243 20.925 -10.538) 43.156 3.264 ( 36.243 20.925 10.538) 43.156 8.110 ( -12.444 -7.185 -14.372) 20.323 8.110 ( -12.444 -7.185 14.372) 20.323 10.471 ( 1.188 0.686 -11.126) 11.210 10.471 ( 1.188 0.686 11.126) 11.210 11.252 ( 49.769 28.734 -28.595) 64.189 11.252 ( 49.769 28.734 28.596) 64.189 12.004 ( -1.267 -0.732 -10.494) 10.596 12.004 ( -1.267 -0.732 10.494) 10.596 12.071 ( 9.124 5.268 -4.976) 11.651 12.071 ( 9.124 5.268 4.976) 11.651 19.366 ( -40.452 -23.355 -6.993) 47.230 19.366 ( -40.452 -23.355 6.993) 47.230 20.419 ( -14.158 -8.174 -15.740) 22.694 20.419 ( -14.158 -8.174 15.740) 22.694 ======================= Grid point 690 (77/111) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 13.407 7.741 -13.331) 20.430 1.292 ( 13.407 7.741 13.331) 20.430 1.452 ( 7.557 4.363 -12.424) 15.182 1.452 ( 7.557 4.363 12.424) 15.182 2.632 ( 1.410 0.814 -40.088) 40.121 2.632 ( 1.410 0.814 40.088) 40.121 3.221 ( 18.120 10.462 -20.907) 29.579 3.221 ( 18.120 10.462 20.907) 29.579 4.380 ( 57.205 33.027 -8.867) 66.647 4.380 ( 57.205 33.027 8.867) 66.647 7.765 ( -17.599 -10.161 -10.757) 22.992 7.765 ( -17.599 -10.161 10.757) 22.992 10.512 ( 2.333 1.347 -11.124) 11.446 10.512 ( 2.333 1.347 11.124) 11.446 11.746 ( 0.370 0.214 -8.654) 8.665 11.746 ( 0.370 0.214 8.654) 8.665 11.961 ( -2.393 -1.382 -10.440) 10.799 11.961 ( -2.393 -1.382 10.440) 10.799 12.900 ( 50.546 29.183 -42.660) 72.294 12.900 ( 50.546 29.183 42.660) 72.294 18.330 ( -42.735 -24.673 -19.006) 52.880 18.330 ( -42.735 -24.673 19.006) 52.880 20.138 ( -11.692 -6.750 -16.496) 21.316 20.138 ( -11.692 -6.750 16.496) 21.316 ======================= Grid point 692 (78/111) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 7.124 4.113 -9.710) 12.726 1.524 ( 7.124 4.113 9.710) 12.726 1.550 ( 2.223 1.284 -9.248) 9.597 1.550 ( 2.223 1.284 9.248) 9.597 2.673 ( 2.004 1.157 -37.982) 38.052 2.673 ( 2.004 1.157 37.982) 38.052 3.714 ( 23.843 13.766 -16.243) 31.966 3.714 ( 23.843 13.766 16.243) 31.966 5.752 ( 59.335 34.257 -7.382) 68.910 5.752 ( 59.335 34.257 7.382) 68.910 7.308 ( -21.036 -12.145 -8.953) 25.888 7.308 ( -21.036 -12.145 8.953) 25.888 10.574 ( 3.004 1.735 -11.000) 11.534 10.574 ( 3.004 1.735 11.000) 11.534 11.675 ( -4.919 -2.840 -11.815) 13.109 11.675 ( -4.919 -2.840 11.815) 13.109 11.898 ( -2.994 -1.729 -10.263) 10.829 11.898 ( -2.994 -1.729 10.263) 10.829 13.921 ( 36.742 21.213 -40.800) 58.861 13.921 ( 36.742 21.213 40.800) 58.861 17.529 ( -26.480 -15.288 -13.989) 33.625 17.529 ( -26.480 -15.288 13.989) 33.625 19.851 ( -13.431 -7.755 -15.341) 21.814 19.851 ( -13.431 -7.755 15.341) 21.814 ======================= Grid point 694 (79/111) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 1.572 0.908 -6.375) 6.628 1.589 ( 1.572 0.908 6.375) 6.628 1.642 ( 3.593 2.074 -6.462) 7.679 1.642 ( 3.593 2.074 6.462) 7.679 2.719 ( 1.918 1.107 -35.417) 35.486 2.719 ( 1.918 1.107 35.417) 35.486 4.278 ( 24.519 14.156 -12.060) 30.774 4.278 ( 24.519 14.156 12.060) 30.774 6.505 ( -16.520 -9.538 -11.637) 22.346 6.505 ( -16.520 -9.538 11.637) 22.346 7.362 ( 47.989 27.707 -3.290) 55.511 7.362 ( 47.989 27.707 3.290) 55.511 10.643 ( 2.876 1.660 -10.575) 11.084 10.643 ( 2.876 1.660 10.575) 11.084 11.551 ( -5.387 -3.110 -12.729) 14.167 11.551 ( -5.387 -3.110 12.729) 14.167 11.829 ( -2.872 -1.658 -10.025) 10.559 11.829 ( -2.872 -1.658 10.025) 10.559 14.587 ( 21.557 12.446 -32.485) 40.926 14.587 ( 21.557 12.446 32.485) 40.926 17.099 ( -11.517 -6.650 -6.143) 14.649 17.099 ( -11.517 -6.650 6.143) 14.649 19.520 ( -15.217 -8.786 -14.230) 22.611 19.520 ( -15.217 -8.786 14.230) 22.611 ======================= Grid point 696 (80/111) ======================= q-point: ( 0.28 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 2.162 1.248 -3.872) 4.607 1.631 ( 2.162 1.248 3.872) 4.607 1.704 ( 2.040 1.178 -4.221) 4.834 1.704 ( 2.040 1.178 4.221) 4.834 2.757 ( 1.276 0.737 -32.653) 32.686 2.757 ( 1.276 0.737 32.653) 32.686 4.819 ( 22.156 12.792 -9.087) 27.150 4.819 ( 22.156 12.792 9.087) 27.150 5.887 ( -30.504 -17.612 -12.207) 37.278 5.887 ( -30.504 -17.612 12.207) 37.278 8.617 ( 54.355 31.382 -3.381) 62.854 8.617 ( 54.355 31.382 3.381) 62.854 10.704 ( 2.389 1.379 -9.796) 10.177 10.704 ( 2.389 1.379 9.796) 10.177 11.447 ( -3.094 -1.786 -13.226) 13.700 11.447 ( -3.094 -1.786 13.226) 13.700 11.767 ( -2.524 -1.457 -9.806) 10.230 11.767 ( -2.524 -1.457 9.806) 10.230 14.930 ( 8.629 4.982 -24.162) 26.135 14.930 ( 8.629 4.982 24.162) 26.135 16.965 ( -0.932 -0.538 -2.049) 2.315 16.965 ( -0.932 -0.538 2.049) 2.315 19.155 ( -16.486 -9.518 -13.005) 23.055 19.155 ( -16.486 -9.518 13.005) 23.055 ======================= Grid point 698 (81/111) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 2.470 1.426 -1.903) 3.428 1.686 ( 2.470 1.426 1.903) 3.428 1.742 ( 1.336 0.771 -2.708) 3.117 1.742 ( 1.336 0.771 2.708) 3.117 2.773 ( 0.025 0.014 -29.736) 29.736 2.773 ( 0.025 0.014 29.736) 29.736 5.184 ( -29.653 -17.120 -13.112) 36.665 5.184 ( -29.653 -17.120 13.112) 36.665 5.285 ( 18.177 10.494 -6.924) 22.101 5.285 ( 18.177 10.494 6.924) 22.101 9.764 ( 43.557 25.147 -3.137) 50.393 9.764 ( 43.557 25.147 3.137) 50.393 10.756 ( 2.200 1.270 -8.741) 9.103 10.756 ( 2.200 1.270 8.741) 9.103 11.451 ( 5.001 2.887 -13.380) 14.573 11.451 ( 5.001 2.887 13.380) 14.573 11.710 ( -2.548 -1.471 -9.350) 9.802 11.710 ( -2.548 -1.471 9.350) 9.802 15.004 ( -1.770 -1.022 -17.222) 17.343 15.004 ( -1.770 -1.022 17.222) 17.343 17.017 ( 4.691 2.708 -3.166) 6.274 17.017 ( 4.691 2.708 3.166) 6.274 18.769 ( -16.845 -9.726 -11.608) 22.652 18.769 ( -16.845 -9.726 11.608) 22.652 ======================= Grid point 700 (82/111) ======================= q-point: ( 0.39 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 1.870 1.080 -0.459) 2.208 1.738 ( 1.870 1.080 0.459) 2.208 1.768 ( 0.893 0.516 -1.620) 1.921 1.768 ( 0.893 0.516 1.620) 1.921 2.753 ( -1.772 -1.023 -26.289) 26.368 2.753 ( -1.772 -1.023 26.289) 26.368 4.565 ( -23.309 -13.457 -12.820) 29.812 4.565 ( -23.309 -13.457 12.820) 29.812 5.647 ( 13.048 7.533 -5.259) 15.958 5.647 ( 13.048 7.533 5.259) 15.958 10.500 ( 18.799 10.854 -5.649) 22.430 10.500 ( 18.799 10.854 5.649) 22.430 10.806 ( 2.151 1.242 -7.237) 7.652 10.806 ( 2.151 1.242 7.237) 7.652 11.650 ( -2.636 -1.522 -7.993) 8.553 11.650 ( -2.636 -1.522 7.993) 8.553 11.780 ( 24.649 14.231 -11.319) 30.630 11.780 ( 24.649 14.231 11.319) 30.630 14.863 ( -10.210 -5.895 -12.266) 17.014 14.863 ( -10.210 -5.895 12.266) 17.014 17.154 ( 6.764 3.905 -4.493) 9.010 17.154 ( 6.764 3.905 4.493) 9.010 18.393 ( -15.489 -8.942 -9.927) 20.455 18.393 ( -15.489 -8.942 9.927) 20.455 ======================= Grid point 702 (83/111) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 0.686 0.396 -0.638) 1.017 1.767 ( 0.686 0.396 0.638) 1.017 1.783 ( 0.466 0.269 -0.762) 0.933 1.783 ( 0.466 0.269 0.762) 0.933 2.699 ( -2.532 -1.462 -22.021) 22.214 2.699 ( -2.532 -1.462 22.021) 22.214 4.149 ( -12.260 -7.079 -9.780) 17.207 4.149 ( -12.260 -7.079 9.780) 17.207 5.878 ( 6.882 3.973 -4.113) 8.947 5.878 ( 6.881 3.973 4.113) 8.947 10.725 ( 4.041 2.333 -8.938) 10.083 10.725 ( 4.041 2.333 8.938) 10.083 10.850 ( 1.509 0.871 -4.737) 5.048 10.850 ( 1.509 0.871 4.737) 5.048 11.595 ( -1.880 -1.085 -4.957) 5.412 11.595 ( -1.880 -1.085 4.957) 5.412 12.441 ( 27.688 15.986 -9.322) 33.302 12.441 ( 27.688 15.986 9.322) 33.302 14.565 ( -14.188 -8.192 -8.729) 18.564 14.565 ( -14.188 -8.192 8.729) 18.564 17.311 ( 6.377 3.682 -4.726) 8.750 17.311 ( 6.377 3.682 4.726) 8.750 18.078 ( -11.168 -6.448 -7.466) 14.901 18.078 ( -11.168 -6.448 7.466) 14.901 ======================= Grid point 704 (84/111) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 0.000 0.000 -1.115) 1.115 1.774 ( 0.000 0.000 1.115) 1.115 1.789 ( 0.000 0.000 -0.077) 0.077 1.789 ( 0.000 0.000 0.077) 0.077 2.664 ( 0.000 0.000 -19.637) 19.637 2.664 ( 0.000 0.000 19.637) 19.637 4.009 ( 0.000 0.000 -6.822) 6.822 4.009 ( 0.000 0.000 6.822) 6.822 5.958 ( 0.000 0.000 -3.692) 3.692 5.958 ( 0.000 0.000 3.692) 3.692 10.765 ( 0.000 0.000 -9.821) 9.821 10.765 ( 0.000 0.000 9.821) 9.821 10.869 ( 0.000 0.000 -2.279) 2.279 10.869 ( 0.000 0.000 2.279) 2.279 11.572 ( 0.000 0.000 -0.940) 0.940 11.572 ( 0.000 0.000 0.940) 0.940 12.817 ( 0.000 0.000 -9.610) 9.610 12.817 ( 0.000 0.000 9.610) 9.610 14.354 ( 0.000 0.000 -6.841) 6.841 14.354 ( 0.000 0.000 6.841) 6.841 17.401 ( 0.000 0.000 -3.298) 3.298 17.401 ( 0.000 0.000 3.298) 3.298 17.933 ( 0.000 0.000 -4.045) 4.045 17.933 ( 0.000 0.000 4.045) 4.045 ======================= Grid point 726 (85/111) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 9.015 15.615 -14.036) 22.849 1.213 ( 9.015 15.615 14.036) 22.849 1.394 ( 6.096 10.558 -13.324) 18.060 1.394 ( 6.096 10.558 13.324) 18.060 2.623 ( 0.592 1.025 -40.376) 40.393 2.623 ( 0.592 1.025 40.376) 40.393 3.129 ( 9.815 17.000 -21.861) 29.381 3.129 ( 9.815 17.000 21.861) 29.381 4.027 ( 30.471 52.778 -9.360) 61.658 4.027 ( 30.471 52.778 9.360) 61.658 7.867 ( -9.452 -16.371 -11.395) 22.072 7.867 ( -9.452 -16.371 11.395) 22.072 10.502 ( 1.425 2.468 -11.078) 11.439 10.502 ( 1.425 2.468 11.078) 11.439 11.730 ( 3.630 6.286 -0.762) 7.299 11.730 ( 3.630 6.286 0.762) 7.299 11.976 ( -1.138 -1.972 -7.997) 8.315 11.976 ( -1.138 -1.972 7.997) 8.315 12.585 ( 28.339 49.085 -37.462) 67.940 12.585 ( 28.339 49.085 37.462) 67.940 18.603 ( -26.401 -45.728 -17.936) 55.765 18.603 ( -26.401 -45.728 17.936) 55.765 20.209 ( -6.705 -11.614 -16.789) 21.488 20.209 ( -6.705 -11.614 16.789) 21.488 ======================= Grid point 728 (86/111) ======================= q-point: ( 0.11 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 6.300 8.581 -10.840) 15.193 1.470 ( 6.300 8.581 10.840) 15.193 1.526 ( 2.662 2.774 -10.402) 11.090 1.526 ( 2.662 2.774 10.402) 11.090 2.655 ( 1.473 1.528 -38.589) 38.648 2.655 ( 1.473 1.528 38.589) 38.648 3.569 ( 16.479 24.034 -17.728) 34.109 3.569 ( 16.479 24.034 17.728) 34.109 5.233 ( 46.365 50.239 -7.625) 68.788 5.233 ( 46.365 50.239 7.625) 68.788 7.472 ( -15.566 -18.822 -9.596) 26.242 7.472 ( -15.566 -18.822 9.596) 26.242 10.565 ( 1.993 3.942 -10.942) 11.800 10.565 ( 1.993 3.942 10.942) 11.800 11.712 ( -3.188 -3.590 -8.845) 10.064 11.712 ( -3.188 -3.590 8.845) 10.064 11.928 ( -2.176 -1.802 -8.610) 9.062 11.928 ( -2.176 -1.802 8.610) 9.062 13.589 ( 32.313 36.233 -43.172) 64.967 13.589 ( 32.313 36.233 43.172) 64.967 17.767 ( -24.561 -28.524 -16.638) 41.154 17.767 ( -24.561 -28.524 16.638) 41.154 19.956 ( -9.632 -11.279 -15.762) 21.643 19.956 ( -9.632 -11.279 15.762) 21.643 ======================= Grid point 730 (87/111) ======================= q-point: ( 0.17 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 1.398 1.141 -7.361) 7.579 1.573 ( 1.398 1.141 7.361) 7.579 1.612 ( 3.337 4.095 -7.155) 8.894 1.612 ( 3.337 4.095 7.155) 8.894 2.699 ( 1.759 1.474 -36.265) 36.338 2.699 ( 1.759 1.474 36.265) 36.338 4.133 ( 17.918 27.595 -13.206) 35.453 4.133 ( 17.918 27.595 13.206) 35.453 6.442 ( 29.644 25.074 -9.261) 39.916 6.442 ( 29.644 25.074 9.261) 39.916 7.072 ( 1.182 -2.492 -5.566) 6.212 7.072 ( 1.182 -2.492 5.566) 6.212 10.643 ( 1.666 5.028 -10.627) 11.874 10.643 ( 1.666 5.028 10.627) 11.874 11.596 ( -4.665 -5.017 -11.257) 13.178 11.596 ( -4.665 -5.017 11.257) 13.178 11.870 ( -2.848 -0.894 -9.219) 9.691 11.870 ( -2.848 -0.894 9.219) 9.691 14.355 ( 23.303 20.984 -36.082) 47.804 14.355 ( 23.303 20.984 36.082) 47.804 17.222 ( -14.059 -14.201 -8.714) 21.801 17.222 ( -14.059 -14.201 8.714) 21.801 19.652 ( -12.042 -12.066 -14.726) 22.527 19.652 ( -12.042 -12.066 14.726) 22.527 ======================= Grid point 732 (88/111) ======================= q-point: ( 0.22 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 1.696 1.102 -4.736) 5.150 1.609 ( 1.696 1.102 4.736) 5.150 1.685 ( 1.958 2.033 -4.685) 5.470 1.685 ( 1.958 2.033 4.685) 5.470 2.741 ( 1.488 1.033 -33.658) 33.707 2.741 ( 1.488 1.033 33.658) 33.707 4.705 ( 15.670 27.806 -9.713) 33.362 4.705 ( 15.670 27.806 9.713) 33.362 6.172 ( -24.772 -21.451 -11.536) 34.740 6.172 ( -24.772 -21.451 11.536) 34.740 8.031 ( 51.626 36.969 -3.494) 63.594 8.031 ( 51.626 36.969 3.494) 63.594 10.717 ( 0.696 5.525 -10.002) 11.447 10.717 ( 0.696 5.525 10.002) 11.447 11.469 ( -3.717 -5.097 -12.261) 13.788 11.469 ( -3.717 -5.097 12.261) 13.788 11.815 ( -3.137 0.369 -9.316) 9.836 11.815 ( -3.137 0.369 9.316) 9.836 14.816 ( 12.580 9.902 -27.885) 32.154 14.816 ( 12.580 9.902 27.885) 32.154 16.981 ( -3.792 -4.747 -2.605) 6.611 16.981 ( -3.792 -4.747 2.605) 6.611 19.304 ( -13.765 -12.820 -13.619) 23.223 19.304 ( -13.765 -12.820 13.619) 23.223 ======================= Grid point 734 (89/111) ======================= q-point: ( 0.28 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 2.315 0.971 -2.420) 3.486 1.655 ( 2.315 0.971 2.420) 3.486 1.729 ( 1.388 1.251 -2.898) 3.448 1.729 ( 1.388 1.251 2.898) 3.448 2.766 ( 0.674 0.159 -30.888) 30.896 2.766 ( 0.674 0.159 30.888) 30.896 5.178 ( 7.359 14.964 -3.952) 17.137 5.178 ( 7.359 14.964 3.952) 17.137 5.532 ( -23.047 -9.646 -8.648) 26.439 5.532 ( -23.047 -9.646 8.648) 26.439 9.246 ( 47.885 31.198 -3.131) 57.237 9.246 ( 47.885 31.198 3.131) 57.237 10.777 ( -0.099 5.731 -9.037) 10.701 10.777 ( -0.099 5.731 9.037) 10.701 11.392 ( 0.909 -3.693 -12.681) 13.239 11.392 ( 0.909 -3.693 12.681) 13.239 11.768 ( -3.495 1.538 -9.125) 9.891 11.768 ( -3.495 1.538 9.125) 9.891 15.001 ( 2.518 2.050 -20.383) 20.640 15.001 ( 2.518 2.050 20.383) 20.640 16.964 ( 3.241 0.484 -2.687) 4.238 16.964 ( 3.241 0.484 2.687) 4.238 18.927 ( -14.711 -13.160 -12.339) 23.277 18.927 ( -14.711 -13.160 12.339) 23.277 ======================= Grid point 736 (90/111) ======================= q-point: ( 0.33 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 2.369 -0.013 -0.573) 2.438 1.702 ( 2.369 -0.013 0.573) 2.438 1.762 ( 1.078 1.231 -1.533) 2.242 1.762 ( 1.078 1.231 1.533) 2.242 2.762 ( -0.726 -1.295 -27.770) 27.810 2.762 ( -0.726 -1.295 27.770) 27.810 4.785 ( -21.938 -21.203 -12.925) 33.134 4.785 ( -21.938 -21.203 12.925) 33.135 5.688 ( 3.915 28.434 -5.684) 29.259 5.688 ( 3.915 28.434 5.684) 29.259 10.211 ( 31.030 18.787 -3.986) 36.493 10.211 ( 31.030 18.787 3.986) 36.493 10.833 ( -0.235 6.254 -7.400) 9.692 10.833 ( -0.235 6.254 7.400) 9.692 11.496 ( 15.121 1.996 -11.528) 19.118 11.496 ( 15.121 1.996 11.528) 19.118 11.727 ( -3.389 3.062 -8.571) 9.712 11.727 ( -3.389 3.062 8.571) 9.712 14.959 ( -6.248 -3.430 -14.542) 16.195 14.959 ( -6.248 -3.430 14.542) 16.195 17.070 ( 6.566 2.609 -4.302) 8.272 17.070 ( 6.566 2.609 4.302) 8.272 18.545 ( -14.420 -12.583 -10.822) 21.986 18.545 ( -14.420 -12.583 10.822) 21.986 ======================= Grid point 738 (91/111) ======================= q-point: ( 0.39 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 1.794 -1.534 -0.750) 2.476 1.731 ( 1.794 -1.534 0.750) 2.476 1.790 ( 0.615 1.340 -0.724) 1.643 1.790 ( 0.615 1.340 0.724) 1.643 2.715 ( -2.019 -2.979 -23.698) 23.969 2.715 ( -2.019 -2.979 23.698) 23.969 4.278 ( -14.822 -14.580 -11.390) 23.707 4.278 ( -14.822 -14.580 11.390) 23.707 5.987 ( -1.373 26.031 -4.507) 26.454 5.987 ( -1.373 26.031 4.507) 26.454 10.626 ( 8.740 2.227 -8.426) 12.343 10.626 ( 8.740 2.227 8.426) 12.343 10.891 ( -0.832 6.668 -4.998) 8.374 10.891 ( -0.832 6.668 4.998) 8.374 11.659 ( -3.424 3.024 -5.884) 7.449 11.659 ( -3.424 3.024 5.884) 7.449 12.046 ( 31.907 10.980 -9.946) 35.179 12.046 ( 31.907 10.980 9.946) 35.179 14.734 ( -13.197 -6.482 -10.369) 17.992 14.734 ( -13.197 -6.482 10.369) 17.992 17.223 ( 7.450 2.978 -4.966) 9.436 17.223 ( 7.450 2.978 4.966) 9.436 18.196 ( -12.041 -10.565 -8.823) 18.288 18.196 ( -12.041 -10.565 8.823) 18.288 ======================= Grid point 740 (92/111) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 1.475 -2.510 -1.291) 3.185 1.737 ( 1.475 -2.510 1.291) 3.185 1.807 ( -0.162 1.092 -0.247) 1.131 1.807 ( -0.162 1.092 0.247) 1.131 2.654 ( -0.653 -2.969 -19.677) 19.911 2.654 ( -0.653 -2.969 19.677) 19.911 4.009 ( -3.872 -6.679 -7.482) 10.751 4.009 ( -3.872 -6.679 7.482) 10.751 6.148 ( -8.285 22.614 -3.729) 24.371 6.148 ( -8.285 22.614 3.729) 24.371 10.707 ( 3.290 -3.040 -10.324) 11.254 10.707 ( 3.290 -3.040 10.324) 11.254 10.927 ( -2.175 5.584 -2.622) 6.541 10.927 ( -2.175 5.584 2.622) 6.541 11.632 ( -3.676 4.666 -2.414) 6.412 11.632 ( -3.676 4.666 2.414) 6.412 12.628 ( 21.404 1.433 -9.182) 23.334 12.628 ( 21.404 1.433 9.182) 23.334 14.445 ( -11.046 -2.692 -7.480) 13.609 14.445 ( -11.046 -2.692 7.480) 13.609 17.362 ( 4.912 1.246 -3.953) 6.427 17.362 ( 4.912 1.246 3.953) 6.427 17.950 ( -5.317 -6.073 -5.362) 9.691 17.950 ( -5.317 -6.073 5.362) 9.691 ======================= Grid point 764 (93/111) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 0.924 1.600 -7.681) 7.900 1.566 ( 0.924 1.600 7.681) 7.900 1.605 ( 2.848 4.932 -7.204) 9.183 1.605 ( 2.848 4.932 7.204) 9.183 2.691 ( 1.133 1.963 -36.428) 36.498 2.691 ( 1.133 1.963 36.428) 36.498 4.133 ( 17.980 31.143 -13.451) 38.394 4.133 ( 17.980 31.143 13.451) 38.394 6.269 ( 27.251 47.200 -8.175) 55.112 6.269 ( 27.251 47.200 8.175) 55.112 7.073 ( -8.925 -15.459 -7.242) 19.264 7.073 ( -8.925 -15.459 7.242) 19.264 10.659 ( 2.986 5.171 -10.514) 12.091 10.659 ( 2.986 5.171 10.514) 12.091 11.612 ( -3.556 -6.160 -9.558) 11.914 11.612 ( -3.556 -6.160 9.558) 11.914 11.893 ( -0.956 -1.656 -8.152) 8.374 11.893 ( -0.956 -1.656 8.152) 8.374 14.250 ( 16.739 28.993 -37.483) 50.257 14.250 ( 16.739 28.993 37.483) 50.257 17.277 ( -11.385 -19.720 -9.613) 24.717 17.277 ( -11.385 -19.720 9.613) 24.717 19.696 ( -8.489 -14.703 -14.931) 22.609 19.696 ( -8.489 -14.703 14.931) 22.609 ======================= Grid point 766 (94/111) ======================= q-point: ( 0.17 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 1.089 1.235 -5.179) 5.434 1.597 ( 1.089 1.235 5.179) 5.434 1.677 ( 1.620 2.446 -4.620) 5.473 1.677 ( 1.620 2.446 4.620) 5.473 2.729 ( 1.213 1.451 -34.007) 34.060 2.729 ( 1.213 1.451 34.007) 34.060 4.759 ( 15.993 33.392 -9.582) 38.244 4.759 ( 15.993 33.392 9.582) 38.244 6.314 ( -17.644 -23.394 -10.992) 31.295 6.314 ( -17.644 -23.394 10.992) 31.295 7.638 ( 39.040 45.137 -3.346) 59.771 7.638 ( 39.040 45.137 3.346) 59.771 10.760 ( 1.911 6.287 -9.921) 11.899 10.760 ( 1.911 6.287 9.921) 11.899 11.479 ( -4.138 -6.514 -10.722) 13.210 11.479 ( -4.138 -6.514 10.722) 13.210 11.863 ( -1.599 0.184 -8.376) 8.529 11.863 ( -1.599 0.184 8.376) 8.529 14.721 ( 12.074 15.227 -30.311) 36.005 14.721 ( 12.074 15.227 30.311) 36.005 16.996 ( -5.215 -8.142 -2.587) 10.009 16.996 ( -5.215 -8.142 2.587) 10.009 19.376 ( -10.965 -15.458 -14.019) 23.573 19.376 ( -10.965 -15.458 14.019) 23.573 ======================= Grid point 768 (95/111) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 1.543 0.915 -2.679) 3.224 1.630 ( 1.543 0.915 2.679) 3.224 1.720 ( 1.254 1.450 -2.705) 3.315 1.720 ( 1.254 1.450 2.705) 3.315 2.757 ( 0.732 0.461 -31.423) 31.434 2.757 ( 0.732 0.461 31.423) 31.434 5.252 ( 3.365 14.789 -1.608) 15.252 5.252 ( 3.365 14.789 1.608) 15.252 5.792 ( -14.823 -4.742 -5.186) 16.405 5.792 ( -14.823 -4.742 5.186) 16.405 8.787 ( 43.472 38.381 -3.158) 58.076 8.787 ( 43.472 38.381 3.158) 58.076 10.844 ( 0.343 6.592 -9.205) 11.328 10.844 ( 0.343 6.592 9.205) 11.328 11.356 ( -2.368 -5.894 -11.149) 12.832 11.356 ( -2.368 -5.894 11.149) 12.832 11.841 ( -2.346 2.038 -8.224) 8.791 11.841 ( -2.346 2.038 8.224) 8.791 14.970 ( 5.021 5.455 -23.284) 24.436 14.970 ( 5.021 5.455 23.284) 24.436 16.920 ( 1.209 -1.282 -2.583) 3.127 16.920 ( 1.209 -1.282 2.583) 3.127 19.016 ( -12.452 -15.891 -12.930) 23.974 19.016 ( -12.452 -15.891 12.930) 23.974 ======================= Grid point 770 (96/111) ======================= q-point: ( 0.28 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 1.785 -0.149 -0.593) 1.887 1.664 ( 1.785 -0.149 0.593) 1.887 1.754 ( 1.242 1.254 -1.325) 2.207 1.754 ( 1.242 1.254 1.325) 2.207 2.757 ( -0.376 -1.240 -28.538) 28.568 2.757 ( -0.376 -1.240 28.538) 28.568 4.907 ( -19.141 -24.784 -12.462) 33.704 4.907 ( -19.141 -24.784 12.462) 33.704 6.001 ( 1.661 39.006 -5.924) 39.488 6.001 ( 1.661 39.006 5.924) 39.488 9.838 ( 37.547 27.713 -3.059) 46.767 9.838 ( 37.547 27.713 3.059) 46.767 10.909 ( -0.088 6.681 -7.912) 10.356 10.909 ( -0.088 6.681 7.912) 10.356 11.313 ( 4.646 -3.777 -10.839) 12.382 11.313 ( 4.646 -3.777 10.839) 12.382 11.821 ( -3.170 3.547 -7.702) 9.053 11.821 ( -3.170 3.547 7.702) 9.053 15.012 ( -2.493 -0.811 -17.110) 17.310 15.012 ( -2.493 -0.811 17.110) 17.310 16.986 ( 5.435 1.703 -4.752) 7.417 16.986 ( 5.435 1.703 4.752) 7.417 18.639 ( -12.812 -15.488 -11.578) 23.196 18.639 ( -12.812 -15.488 11.578) 23.196 ======================= Grid point 772 (97/111) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 1.538 -1.783 -0.855) 2.505 1.684 ( 1.538 -1.783 0.855) 2.505 1.787 ( 1.122 1.143 -0.654) 1.730 1.787 ( 1.122 1.143 0.654) 1.730 2.714 ( -1.860 -3.738 -24.713) 25.063 2.714 ( -1.860 -3.738 24.713) 25.063 4.366 ( -15.533 -20.258 -12.055) 28.231 4.366 ( -15.533 -20.258 12.055) 28.231 6.387 ( -4.208 40.831 -4.970) 41.347 6.387 ( -4.208 40.831 4.970) 41.347 10.486 ( 13.770 8.742 -6.926) 17.720 10.486 ( 13.770 8.742 6.926) 17.720 10.985 ( -0.438 8.308 -4.049) 9.252 10.985 ( -0.438 8.308 4.049) 9.252 11.552 ( 24.971 3.556 -8.181) 26.516 11.552 ( 24.971 3.556 8.181) 26.516 11.808 ( -2.049 4.542 -7.278) 8.820 11.808 ( -2.049 4.542 7.278) 8.820 14.880 ( -9.563 -3.990 -12.296) 16.080 14.880 ( -9.563 -3.990 12.296) 16.080 17.120 ( 7.307 2.311 -5.458) 9.409 17.120 ( 7.307 2.311 5.458) 9.409 18.279 ( -11.602 -13.729 -9.821) 20.483 18.279 ( -11.602 -13.729 9.821) 20.483 ======================= Grid point 774 (98/111) ======================= q-point: ( 0.39 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 1.353 -3.319 -1.748) 3.987 1.682 ( 1.353 -3.319 1.748) 3.987 1.812 ( 0.576 0.795 -0.381) 1.053 1.812 ( 0.576 0.795 0.381) 1.053 2.631 ( -1.614 -5.402 -19.800) 20.587 2.631 ( -1.614 -5.402 19.800) 20.587 4.008 ( -6.801 -12.013 -8.525) 16.225 4.008 ( -6.801 -12.013 8.525) 16.225 6.649 ( -12.204 39.352 -3.945) 41.390 6.649 ( -12.204 39.352 3.945) 41.390 10.623 ( 3.075 -1.892 -10.907) 11.489 10.623 ( 3.075 -1.892 10.907) 11.489 11.035 ( -2.563 7.200 -2.467) 8.031 11.035 ( -2.563 7.200 2.467) 8.031 11.764 ( -4.086 6.954 -2.903) 8.573 11.764 ( -4.086 6.954 2.903) 8.573 12.164 ( 31.218 -0.404 -8.810) 32.440 12.164 ( 31.218 -0.404 8.810) 32.440 14.637 ( -13.073 -2.296 -8.815) 15.933 14.637 ( -13.073 -2.296 8.815) 15.933 17.268 ( 7.122 1.380 -4.905) 8.757 17.268 ( 7.122 1.380 4.905) 8.757 17.985 ( -7.872 -10.231 -7.124) 14.744 17.985 ( -7.872 -10.231 7.124) 14.744 ======================= Grid point 776 (99/111) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 2.087 -3.615 -2.203) 4.720 1.675 ( 2.087 -3.615 2.203) 4.720 1.821 ( -0.212 0.368 -0.187) 0.464 1.821 ( -0.212 0.368 0.187) 0.464 2.584 ( 2.257 -3.910 -17.215) 17.797 2.584 ( 2.257 -3.910 17.215) 17.797 3.892 ( 2.904 -5.030 -5.602) 8.069 3.892 ( 2.904 -5.030 5.602) 8.069 6.741 ( -20.592 35.666 -3.537) 41.335 6.741 ( -20.592 35.666 3.537) 41.335 10.633 ( 2.220 -3.846 -11.745) 12.556 10.633 ( 2.220 -3.846 11.745) 12.556 11.048 ( -3.629 6.286 -1.584) 7.430 11.048 ( -3.629 6.286 1.584) 7.430 11.761 ( -4.384 7.592 -0.741) 8.798 11.761 ( -4.384 7.592 0.741) 8.798 12.469 ( 9.825 -17.017 -8.422) 21.378 12.469 ( 9.825 -17.017 8.423) 21.378 14.486 ( -3.783 6.552 -7.252) 10.480 14.486 ( -3.783 6.552 7.252) 10.480 17.351 ( 1.440 -2.495 -2.308) 3.691 17.351 ( 1.440 -2.495 2.308) 3.691 17.851 ( 2.106 -3.648 -2.835) 5.078 17.851 ( 2.106 -3.648 2.835) 5.078 ======================= Grid point 804 (100/111) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 0.692 1.199 -2.770) 3.097 1.621 ( 0.692 1.199 2.770) 3.097 1.716 ( 0.932 1.614 -2.570) 3.175 1.716 ( 0.932 1.614 2.570) 3.175 2.752 ( 0.437 0.757 -31.571) 31.583 2.752 ( 0.437 0.757 31.571) 31.583 5.303 ( 5.312 9.200 -0.713) 10.648 5.303 ( 5.312 9.200 0.713) 10.648 5.907 ( -2.734 -4.736 -3.157) 6.314 5.907 ( -2.734 -4.736 3.157) 6.314 8.588 ( 28.154 48.765 -3.103) 56.394 8.588 ( 28.154 48.765 3.103) 56.394 10.876 ( 2.863 4.959 -9.366) 10.977 10.876 ( 2.863 4.959 9.366) 10.977 11.349 ( -3.542 -6.134 -10.156) 12.382 11.349 ( -3.542 -6.134 10.156) 12.382 11.874 ( 0.442 0.766 -7.703) 7.753 11.874 ( 0.442 0.766 7.703) 7.753 14.951 ( 4.512 7.815 -24.514) 26.122 14.951 ( 4.512 7.815 24.514) 26.122 16.902 ( -0.799 -1.384 -2.529) 2.992 16.902 ( -0.799 -1.384 2.529) 2.992 19.044 ( -10.209 -17.682 -13.163) 24.293 19.044 ( -10.209 -17.682 13.163) 24.293 ======================= Grid point 806 (101/111) ======================= q-point: ( 0.22 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 0.767 0.109 -0.611) 0.986 1.641 ( 0.767 0.109 0.611) 0.986 1.747 ( 1.027 1.355 -1.158) 2.057 1.747 ( 1.027 1.355 1.158) 2.057 2.753 ( -0.446 -1.054 -28.872) 28.895 2.753 ( -0.446 -1.054 28.872) 28.895 4.961 ( -17.019 -26.873 -12.286) 34.099 4.961 ( -17.019 -26.873 12.286) 34.099 6.300 ( 11.453 38.285 -6.370) 40.466 6.300 ( 11.453 38.285 6.370) 40.466 9.542 ( 31.635 36.947 -2.676) 48.714 9.542 ( 31.635 36.947 2.676) 48.714 10.947 ( 0.935 2.811 -9.905) 10.338 10.947 ( 0.935 2.811 9.905) 10.338 11.255 ( -1.202 -3.544 -8.131) 8.950 11.255 ( -1.202 -3.544 8.131) 8.950 11.890 ( -0.711 2.683 -6.773) 7.320 11.890 ( -0.711 2.683 6.773) 7.320 15.033 ( 0.035 1.016 -19.045) 19.072 15.033 ( 0.035 1.016 19.045) 19.072 16.929 ( 3.013 1.994 -5.401) 6.498 16.929 ( 3.013 1.994 5.401) 6.498 18.682 ( -11.203 -17.373 -12.041) 23.923 18.682 ( -11.203 -17.373 12.041) 23.923 ======================= Grid point 808 (102/111) ======================= q-point: ( 0.28 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 0.663 -1.605 -0.885) 1.949 1.647 ( 0.663 -1.605 0.885) 1.949 1.778 ( 1.117 1.135 -0.520) 1.675 1.778 ( 1.117 1.135 0.520) 1.675 2.708 ( -2.019 -3.997 -25.272) 25.666 2.708 ( -2.019 -3.997 25.272) 25.666 4.413 ( -15.342 -23.669 -12.209) 30.735 4.413 ( -15.342 -23.669 12.209) 30.735 6.852 ( 3.098 44.981 -5.562) 45.429 6.852 ( 3.098 44.981 5.562) 45.429 10.328 ( 21.037 20.906 -3.800) 29.900 10.328 ( 21.037 20.906 3.800) 29.900 11.009 ( 5.956 2.712 -8.282) 10.556 11.009 ( 5.956 2.712 8.282) 10.556 11.260 ( 6.107 -1.181 -6.190) 8.776 11.260 ( 6.107 -1.181 6.190) 8.776 11.901 ( -2.019 4.234 -5.511) 7.237 11.901 ( -2.019 4.234 5.511) 7.237 14.980 ( -5.341 -2.078 -14.216) 15.328 14.980 ( -5.341 -2.078 14.216) 15.328 17.029 ( 5.591 2.530 -6.310) 8.802 17.029 ( 5.591 2.530 6.310) 8.802 18.324 ( -10.722 -15.775 -10.505) 21.776 18.324 ( -10.722 -15.775 10.505) 21.776 ======================= Grid point 810 (103/111) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.468 -3.719 -2.019) 4.257 1.630 ( 0.468 -3.719 2.019) 4.257 1.806 ( 0.932 0.784 -0.354) 1.269 1.806 ( 0.932 0.784 0.354) 1.269 2.607 ( -2.815 -7.009 -19.980) 21.360 2.607 ( -2.815 -7.009 19.980) 21.360 4.005 ( -8.656 -15.447 -9.114) 19.915 4.005 ( -8.656 -15.447 9.114) 19.915 7.277 ( -7.794 47.541 -4.429) 48.379 7.277 ( -7.794 47.541 4.429) 48.379 10.581 ( 0.993 1.704 -10.354) 10.541 10.581 ( 0.993 1.704 10.354) 10.541 11.140 ( -0.516 6.913 -1.450) 7.082 11.140 ( -0.516 6.913 1.450) 7.082 11.582 ( 30.757 -2.913 -7.478) 31.787 11.582 ( 30.757 -2.913 7.478) 31.787 11.906 ( -2.978 5.515 -3.834) 7.347 11.906 ( -2.978 5.515 3.834) 7.347 14.825 ( -9.970 -0.864 -10.367) 14.409 14.825 ( -9.970 -0.864 10.367) 14.409 17.158 ( 6.745 1.422 -5.856) 9.045 17.158 ( 6.745 1.422 5.856) 9.045 18.013 ( -8.478 -12.616 -8.291) 17.314 18.013 ( -8.478 -12.616 8.291) 17.314 ======================= Grid point 812 (104/111) ======================= q-point: ( 0.39 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 1.510 -4.922 -2.998) 5.958 1.599 ( 1.510 -4.922 2.998) 5.958 1.823 ( 0.322 0.404 -0.295) 0.595 1.823 ( 0.322 0.404 0.295) 0.595 2.507 ( 0.322 -6.738 -15.324) 16.743 2.507 ( 0.322 -6.738 15.324) 16.743 3.810 ( -0.829 -7.850 -4.823) 9.251 3.810 ( -0.829 -7.850 4.823) 9.251 7.511 ( -19.576 46.134 -3.640) 50.248 7.511 ( -19.576 46.134 3.640) 50.248 10.572 ( 0.547 -2.753 -12.416) 12.729 10.572 ( 0.547 -2.753 12.416) 12.729 11.167 ( -2.858 5.888 -1.791) 6.786 11.167 ( -2.858 5.888 1.791) 6.786 11.905 ( -2.503 4.927 -2.107) 5.914 11.905 ( -2.503 4.927 2.107) 5.914 12.000 ( 22.532 -14.549 -5.784) 27.437 12.000 ( 22.532 -14.549 5.784) 27.437 14.667 ( -8.995 5.279 -7.997) 13.143 14.667 ( -8.995 5.279 7.997) 13.143 17.270 ( 5.146 -1.354 -3.211) 6.215 17.270 ( 5.146 -1.354 3.211) 6.215 17.805 ( -2.910 -7.449 -4.077) 8.977 17.805 ( -2.910 -7.449 4.077) 8.977 ======================= Grid point 842 (105/111) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -0.586 -1.016 -0.892) 1.473 1.633 ( -0.586 -1.016 0.892) 1.473 1.774 ( 0.765 1.325 -0.455) 1.596 1.774 ( 0.765 1.325 0.455) 1.596 2.705 ( -2.285 -3.958 -25.457) 25.864 2.705 ( -2.285 -3.958 25.457) 25.864 4.427 ( -14.536 -25.177 -12.218) 31.535 4.427 ( -14.536 -25.177 12.218) 31.535 7.068 ( 21.603 37.417 -5.897) 43.606 7.068 ( 21.603 37.417 5.897) 43.606 10.235 ( 18.178 31.485 -1.853) 36.403 10.235 ( 18.178 31.485 1.853) 36.403 10.941 ( -1.349 -2.336 -12.883) 13.162 10.941 ( -1.349 -2.336 12.883) 13.162 11.234 ( 0.506 0.876 -2.494) 2.691 11.234 ( 0.506 0.876 2.494) 2.691 11.941 ( 1.388 2.404 -4.964) 5.688 11.941 ( 1.388 2.404 4.964) 5.688 15.016 ( -1.441 -2.497 -15.101) 15.374 15.016 ( -1.441 -2.497 15.101) 15.374 16.991 ( 2.347 4.066 -6.794) 8.259 16.991 ( 2.347 4.066 6.794) 8.259 18.338 ( -9.714 -16.825 -10.757) 22.207 18.338 ( -9.714 -16.825 10.757) 22.207 ======================= Grid point 844 (106/111) ======================= q-point: ( 0.28 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -0.992 -3.462 -2.120) 4.179 1.598 ( -0.992 -3.462 2.120) 4.179 1.799 ( 0.816 0.988 -0.236) 1.303 1.799 ( 0.816 0.988 0.236) 1.303 2.591 ( -3.939 -7.633 -20.120) 21.877 2.591 ( -3.939 -7.633 20.120) 21.877 4.001 ( -9.669 -16.986 -9.293) 21.642 4.001 ( -9.669 -16.986 9.293) 21.642 7.753 ( 9.445 44.630 -5.015) 45.893 7.753 ( 9.445 44.630 5.015) 45.893 10.644 ( -1.420 10.158 -7.399) 12.647 10.644 ( -1.420 10.158 7.399) 12.647 11.018 ( 18.965 -1.537 -7.487) 20.448 11.018 ( 18.965 -1.537 7.487) 20.448 11.257 ( 1.093 0.550 -2.088) 2.420 11.257 ( 1.093 0.550 2.088) 2.420 11.984 ( -0.114 4.070 -2.976) 5.043 11.984 ( -0.114 4.070 2.976) 5.043 14.944 ( -4.453 -1.220 -11.580) 12.467 14.944 ( -4.453 -1.220 11.580) 12.467 17.081 ( 4.015 2.571 -6.661) 8.192 17.081 ( 4.015 2.571 6.661) 8.192 18.026 ( -8.314 -13.765 -8.876) 18.368 18.026 ( -8.314 -13.765 8.876) 18.368 ======================= Grid point 846 (107/111) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -0.468 -5.766 -3.458) 6.740 1.535 ( -0.468 -5.766 3.458) 6.740 1.821 ( 0.602 0.739 -0.222) 0.978 1.821 ( 0.602 0.739 0.222) 0.978 2.447 ( -2.319 -8.380 -14.270) 16.711 2.447 ( -2.319 -8.380 14.270) 16.711 3.763 ( -3.335 -8.868 -4.653) 10.556 3.763 ( -3.335 -8.868 4.653) 10.556 8.248 ( -7.375 49.277 -4.087) 49.993 8.248 ( -7.375 49.277 4.087) 49.993 10.585 ( -5.134 -0.841 -12.318) 13.372 10.585 ( -5.134 -0.841 12.318) 13.372 11.251 ( -0.480 3.216 -2.225) 3.939 11.251 ( -0.480 3.216 2.225) 3.939 11.384 ( 24.462 -16.145 -6.252) 29.969 11.384 ( 24.462 -16.145 6.252) 29.969 12.020 ( -1.261 5.414 -1.147) 5.676 12.020 ( -1.261 5.414 1.147) 5.676 14.856 ( -6.517 3.723 -8.984) 11.707 14.856 ( -6.517 3.723 8.984) 11.707 17.171 ( 4.662 -0.223 -4.868) 6.744 17.171 ( 4.662 -0.223 4.868) 6.744 17.792 ( -4.991 -9.140 -5.843) 11.941 17.792 ( -4.991 -9.140 5.843) 11.941 ======================= Grid point 848 (108/111) ======================= q-point: ( 0.39 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 2.949 -5.107 -4.213) 7.248 1.495 ( 2.949 -5.107 4.213) 7.248 1.830 ( -0.186 0.322 -0.259) 0.453 1.830 ( -0.186 0.322 0.259) 0.453 2.380 ( 3.170 -5.491 -11.875) 13.462 2.380 ( 3.170 -5.491 11.875) 13.462 3.693 ( 2.346 -4.063 -1.995) 5.098 3.693 ( 2.346 -4.063 1.995) 5.098 8.438 ( -26.223 45.419 -3.596) 52.568 8.438 ( -26.223 45.419 3.596) 52.568 10.528 ( 0.757 -1.311 -13.011) 13.098 10.528 ( 0.757 -1.311 13.011) 13.098 11.257 ( -1.155 2.001 -3.531) 4.220 11.257 ( -1.155 2.001 3.531) 4.220 11.524 ( 15.804 -27.373 -5.140) 32.023 11.524 ( 15.804 -27.373 5.140) 32.023 12.039 ( -2.796 4.842 -0.160) 5.594 12.039 ( -2.796 4.842 0.160) 5.594 14.815 ( -4.754 8.234 -7.999) 12.425 14.815 ( -4.754 8.234 7.999) 12.425 17.216 ( 2.102 -3.641 -0.415) 4.224 17.216 ( 2.102 -3.641 0.415) 4.224 17.697 ( 1.965 -3.403 -0.197) 3.935 17.697 ( 1.965 -3.403 0.197) 3.935 ======================= Grid point 882 (109/111) ======================= q-point: ( 0.28 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -3.017 -5.226 -3.594) 7.024 1.509 ( -3.017 -5.226 3.594) 7.024 1.819 ( 0.578 1.001 -0.078) 1.158 1.819 ( 0.578 1.001 0.078) 1.158 2.425 ( -4.729 -8.191 -13.951) 16.855 2.425 ( -4.729 -8.191 13.951) 16.855 3.747 ( -4.980 -8.626 -4.617) 10.978 3.747 ( -4.980 -8.626 4.617) 10.978 8.593 ( 22.289 38.605 -4.547) 44.809 8.593 ( 22.289 38.605 4.547) 44.809 10.718 ( -1.803 -3.123 -12.961) 13.454 10.718 ( -1.803 -3.123 12.961) 13.454 10.947 ( -2.722 -4.714 -1.403) 5.621 10.947 ( -2.722 -4.714 1.403) 5.621 11.290 ( 1.538 2.663 -1.036) 3.245 11.290 ( 1.538 2.663 1.036) 3.245 12.059 ( 1.871 3.241 -1.126) 3.908 12.059 ( 1.871 3.241 1.126) 3.908 14.935 ( 0.164 0.285 -9.468) 9.474 14.935 ( 0.164 0.285 9.468) 9.474 17.127 ( 1.080 1.871 -5.509) 5.918 17.127 ( 1.080 1.871 5.509) 5.918 17.790 ( -5.510 -9.544 -6.401) 12.744 17.790 ( -5.510 -9.544 6.401) 12.744 ======================= Grid point 884 (110/111) ======================= q-point: ( 0.33 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -0.424 -5.336 -4.984) 7.314 1.416 ( -0.424 -5.336 4.984) 7.314 1.836 ( 0.213 0.714 -0.110) 0.753 1.836 ( 0.213 0.714 0.110) 0.753 2.302 ( -0.754 -5.477 -10.237) 11.634 2.302 ( -0.754 -5.477 10.237) 11.634 3.641 ( -0.699 -3.655 -1.199) 3.910 3.641 ( -0.699 -3.655 1.199) 3.910 9.212 ( -4.005 46.812 -3.997) 47.153 9.212 ( -4.005 46.812 3.997) 47.153 10.551 ( -8.562 -3.734 -11.761) 15.019 10.551 ( -8.562 -3.734 11.761) 15.019 10.891 ( 15.151 -28.174 -8.682) 33.147 10.891 ( 15.151 -28.174 8.682) 33.147 11.337 ( 0.353 2.310 -0.170) 2.343 11.337 ( 0.353 2.310 0.170) 2.343 12.106 ( -0.242 2.977 -0.252) 2.997 12.106 ( -0.242 2.977 0.252) 2.997 14.945 ( -1.977 4.284 -8.281) 9.530 14.945 ( -1.977 4.284 8.281) 9.530 17.153 ( 1.563 -1.329 -2.458) 3.202 17.153 ( 1.563 -1.329 2.458) 3.202 17.658 ( -1.525 -4.276 -2.616) 5.239 17.658 ( -1.525 -4.276 2.616) 5.239 ======================= Grid point 920 (111/111) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -0.000 -0.000 -5.728) 5.728 1.357 ( -0.000 -0.000 5.728) 5.728 1.844 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 -0.000) 0.000 2.246 ( -0.000 -0.000 -8.970) 8.970 2.246 ( -0.000 -0.000 8.970) 8.970 3.606 ( -0.000 -0.000 0.000) 0.000 3.606 ( -0.000 -0.000 0.000) 0.000 10.016 ( -0.000 -0.000 0.000) 0.000 10.016 ( 0.000 0.000 0.000) 0.000 10.167 ( -0.000 -0.000 -0.000) 0.000 10.167 ( 0.000 0.000 -0.000) 0.000 10.618 ( -0.000 -0.000 -15.752) 15.752 10.618 ( 0.000 0.000 15.752) 15.752 11.361 ( -0.000 -0.000 0.000) 0.000 11.361 ( -0.000 -0.000 0.000) 0.000 12.135 ( -0.000 -0.000 -0.000) 0.000 12.135 ( -0.000 -0.000 0.000) 0.000 14.993 ( -0.000 -0.000 -8.088) 8.088 14.993 ( -0.000 -0.000 8.088) 8.088 17.136 ( -0.000 -0.000 0.000) 0.000 17.136 ( -0.000 -0.000 0.000) 0.000 17.617 ( -0.000 -0.000 0.000) 0.000 17.617 ( -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 3/31104 10.0 2210.880 2210.880 1562.369 -0.000 -0.000 0.000 3/31104 20.0 384.975 384.975 637.507 -0.000 -0.000 0.000 3/31104 30.0 160.676 160.676 336.268 -0.000 -0.000 0.000 3/31104 40.0 99.947 99.947 223.655 -0.000 -0.000 0.000 3/31104 50.0 74.897 74.897 166.072 -0.000 -0.000 0.000 3/31104 60.0 61.293 61.293 131.102 -0.000 -0.000 0.000 3/31104 70.0 52.252 52.252 107.491 -0.000 -0.000 0.000 3/31104 80.0 45.473 45.473 90.428 -0.000 -0.000 0.000 3/31104 90.0 40.084 40.084 77.539 -0.000 -0.000 0.000 3/31104 100.0 35.688 35.688 67.506 -0.000 -0.000 0.000 3/31104 110.0 32.053 32.053 59.524 -0.000 -0.000 0.000 3/31104 120.0 29.020 29.020 53.062 -0.000 -0.000 0.000 3/31104 130.0 26.469 26.469 47.754 -0.000 -0.000 0.000 3/31104 140.0 24.305 24.305 43.339 -0.000 -0.000 0.000 3/31104 150.0 22.455 22.455 39.624 -0.000 -0.000 0.000 3/31104 160.0 20.860 20.860 36.466 -0.000 -0.000 0.000 3/31104 170.0 19.474 19.474 33.756 -0.000 -0.000 0.000 3/31104 180.0 18.261 18.261 31.409 -0.000 -0.000 0.000 3/31104 190.0 17.191 17.191 29.361 -0.000 -0.000 0.000 3/31104 200.0 16.242 16.242 27.561 -0.000 -0.000 0.000 3/31104 210.0 15.394 15.394 25.967 -0.000 -0.000 0.000 3/31104 220.0 14.632 14.632 24.547 -0.000 -0.000 0.000 3/31104 230.0 13.944 13.944 23.276 -0.000 -0.000 0.000 3/31104 240.0 13.320 13.320 22.130 -0.000 -0.000 0.000 3/31104 250.0 12.751 12.751 21.094 -0.000 -0.000 0.000 3/31104 260.0 12.230 12.230 20.152 -0.000 -0.000 0.000 3/31104 270.0 11.751 11.751 19.291 -0.000 -0.000 0.000 3/31104 280.0 11.309 11.309 18.503 -0.000 -0.000 0.000 3/31104 290.0 10.900 10.900 17.778 -0.000 -0.000 0.000 3/31104 300.0 10.521 10.521 17.109 -0.000 -0.000 0.000 3/31104 310.0 10.168 10.168 16.489 -0.000 -0.000 0.000 3/31104 320.0 9.838 9.838 15.914 -0.000 -0.000 0.000 3/31104 330.0 9.530 9.530 15.379 -0.000 -0.000 0.000 3/31104 340.0 9.241 9.241 14.879 -0.000 -0.000 0.000 3/31104 350.0 8.969 8.969 14.411 -0.000 -0.000 0.000 3/31104 360.0 8.713 8.713 13.973 -0.000 -0.000 0.000 3/31104 370.0 8.471 8.471 13.561 -0.000 -0.000 0.000 3/31104 380.0 8.243 8.243 13.173 -0.000 -0.000 0.000 3/31104 390.0 8.027 8.027 12.808 -0.000 -0.000 0.000 3/31104 400.0 7.822 7.822 12.463 -0.000 -0.000 0.000 3/31104 410.0 7.628 7.628 12.136 -0.000 -0.000 0.000 3/31104 420.0 7.443 7.443 11.826 -0.000 -0.000 0.000 3/31104 430.0 7.267 7.267 11.532 -0.000 -0.000 0.000 3/31104 440.0 7.100 7.100 11.253 -0.000 -0.000 0.000 3/31104 450.0 6.940 6.940 10.987 -0.000 -0.000 0.000 3/31104 460.0 6.787 6.787 10.733 -0.000 -0.000 0.000 3/31104 470.0 6.640 6.640 10.492 -0.000 -0.000 0.000 3/31104 480.0 6.500 6.500 10.261 -0.000 -0.000 0.000 3/31104 490.0 6.366 6.366 10.040 -0.000 -0.000 0.000 3/31104 500.0 6.238 6.238 9.829 -0.000 -0.000 0.000 3/31104 510.0 6.114 6.114 9.627 -0.000 -0.000 0.000 3/31104 520.0 5.995 5.995 9.433 -0.000 -0.000 0.000 3/31104 530.0 5.881 5.881 9.246 -0.000 -0.000 0.000 3/31104 540.0 5.771 5.771 9.067 -0.000 -0.000 0.000 3/31104 550.0 5.666 5.666 8.896 -0.000 -0.000 0.000 3/31104 560.0 5.564 5.564 8.730 -0.000 -0.000 0.000 3/31104 570.0 5.465 5.465 8.571 -0.000 -0.000 0.000 3/31104 580.0 5.370 5.370 8.417 -0.000 -0.000 0.000 3/31104 590.0 5.279 5.279 8.269 -0.000 -0.000 0.000 3/31104 600.0 5.190 5.190 8.126 -0.000 -0.000 0.000 3/31104 610.0 5.105 5.105 7.988 -0.000 -0.000 0.000 3/31104 620.0 5.022 5.022 7.855 -0.000 -0.000 0.000 3/31104 630.0 4.942 4.942 7.726 -0.000 -0.000 0.000 3/31104 640.0 4.864 4.864 7.602 -0.000 -0.000 0.000 3/31104 650.0 4.789 4.789 7.481 -0.000 -0.000 0.000 3/31104 660.0 4.716 4.716 7.364 -0.000 -0.000 0.000 3/31104 670.0 4.645 4.645 7.251 -0.000 -0.000 0.000 3/31104 680.0 4.577 4.577 7.141 -0.000 -0.000 0.000 3/31104 690.0 4.510 4.510 7.035 -0.000 -0.000 0.000 3/31104 700.0 4.445 4.445 6.932 -0.000 -0.000 0.000 3/31104 710.0 4.383 4.383 6.832 -0.000 -0.000 0.000 3/31104 720.0 4.322 4.322 6.734 -0.000 -0.000 0.000 3/31104 730.0 4.262 4.262 6.640 -0.000 -0.000 0.000 3/31104 740.0 4.204 4.204 6.548 -0.000 -0.000 0.000 3/31104 750.0 4.148 4.148 6.459 -0.000 -0.000 0.000 3/31104 760.0 4.093 4.093 6.372 -0.000 -0.000 0.000 3/31104 770.0 4.040 4.040 6.287 -0.000 -0.000 0.000 3/31104 780.0 3.988 3.988 6.205 -0.000 -0.000 0.000 3/31104 790.0 3.937 3.937 6.124 -0.000 -0.000 0.000 3/31104 800.0 3.888 3.888 6.046 -0.000 -0.000 0.000 3/31104 810.0 3.840 3.840 5.970 -0.000 -0.000 0.000 3/31104 820.0 3.793 3.793 5.896 -0.000 -0.000 0.000 3/31104 830.0 3.747 3.747 5.823 -0.000 -0.000 0.000 3/31104 840.0 3.703 3.703 5.753 -0.000 -0.000 0.000 3/31104 850.0 3.659 3.659 5.684 -0.000 -0.000 0.000 3/31104 860.0 3.616 3.616 5.617 -0.000 -0.000 0.000 3/31104 870.0 3.575 3.575 5.551 -0.000 -0.000 0.000 3/31104 880.0 3.534 3.534 5.487 -0.000 -0.000 0.000 3/31104 890.0 3.494 3.494 5.424 -0.000 -0.000 0.000 3/31104 900.0 3.455 3.455 5.363 -0.000 -0.000 0.000 3/31104 910.0 3.417 3.417 5.303 -0.000 -0.000 0.000 3/31104 920.0 3.380 3.380 5.244 -0.000 -0.000 0.000 3/31104 930.0 3.344 3.344 5.187 -0.000 -0.000 0.000 3/31104 940.0 3.308 3.308 5.131 -0.000 -0.000 0.000 3/31104 950.0 3.273 3.273 5.076 -0.000 -0.000 0.000 3/31104 960.0 3.239 3.239 5.023 -0.000 -0.000 0.000 3/31104 970.0 3.205 3.205 4.970 -0.000 -0.000 0.000 3/31104 980.0 3.173 3.173 4.919 -0.000 -0.000 0.000 3/31104 990.0 3.141 3.141 4.868 -0.000 -0.000 0.000 3/31104 1000.0 3.109 3.109 4.819 -0.000 -0.000 0.000 3/31104 Thermal conductivity related properties were written into "kappa-m18184.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:51:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|