----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:41:19]------------------------- Compiled with OpenMP support (max 48 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 3.202044262943558 0.000000000000000 0.000000000000000 b -1.601022131471779 2.773051675751340 0.000000000000000 c 0.000000000000000 0.000000000000000 11.306111189999999 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.41037425000000 15.999 2 O 0.66666666666667 0.33333333333333 0.91037425000000 15.999 3 O 0.33333333333333 0.66666666666667 0.08962575000000 15.999 4 O 0.66666666666667 0.33333333333333 0.58962575000000 15.999 *5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 *7 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 8 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.202044262943558 0.000000000000000 0.000000000000000 b -1.601022131471779 2.773051675751340 0.000000000000000 c 0.000000000000000 0.000000000000000 11.306111189999999 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.41037425000000 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.91037425000000 15.999 > 2 3 O 0.33333333333333 0.66666666666667 0.08962575000000 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.58962575000000 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 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 7 8 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.808177051774232 0.000000000000000 0.000000000000000 b -6.404088525887116 11.092206703005360 0.000000000000000 c 0.000000000000000 0.000000000000000 11.306111189999999 Atomic positions (fractional): *1 O 0.08333333333333 0.16666666666667 0.41037425000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.41037425000000 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.41037425000000 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.41037425000000 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.41037425000000 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.41037425000000 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.41037425000000 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.41037425000000 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.41037425000000 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.41037425000000 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.41037425000000 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.41037425000000 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.41037425000000 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.41037425000000 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.41037425000000 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.41037425000000 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.91037425000000 15.999 > 2 18 O 0.41666666666667 0.08333333333333 0.91037425000000 15.999 > 2 19 O 0.66666666666667 0.08333333333333 0.91037425000000 15.999 > 2 20 O 0.91666666666667 0.08333333333333 0.91037425000000 15.999 > 2 21 O 0.16666666666667 0.33333333333333 0.91037425000000 15.999 > 2 22 O 0.41666666666667 0.33333333333333 0.91037425000000 15.999 > 2 23 O 0.66666666666667 0.33333333333333 0.91037425000000 15.999 > 2 24 O 0.91666666666667 0.33333333333333 0.91037425000000 15.999 > 2 25 O 0.16666666666667 0.58333333333333 0.91037425000000 15.999 > 2 26 O 0.41666666666667 0.58333333333333 0.91037425000000 15.999 > 2 27 O 0.66666666666667 0.58333333333333 0.91037425000000 15.999 > 2 28 O 0.91666666666667 0.58333333333333 0.91037425000000 15.999 > 2 29 O 0.16666666666667 0.83333333333333 0.91037425000000 15.999 > 2 30 O 0.41666666666667 0.83333333333333 0.91037425000000 15.999 > 2 31 O 0.66666666666667 0.83333333333333 0.91037425000000 15.999 > 2 32 O 0.91666666666667 0.83333333333333 0.91037425000000 15.999 > 2 33 O 0.08333333333333 0.16666666666667 0.08962575000000 15.999 > 3 34 O 0.33333333333333 0.16666666666667 0.08962575000000 15.999 > 3 35 O 0.58333333333333 0.16666666666667 0.08962575000000 15.999 > 3 36 O 0.83333333333333 0.16666666666667 0.08962575000000 15.999 > 3 37 O 0.08333333333333 0.41666666666667 0.08962575000000 15.999 > 3 38 O 0.33333333333333 0.41666666666667 0.08962575000000 15.999 > 3 39 O 0.58333333333333 0.41666666666667 0.08962575000000 15.999 > 3 40 O 0.83333333333333 0.41666666666667 0.08962575000000 15.999 > 3 41 O 0.08333333333333 0.66666666666667 0.08962575000000 15.999 > 3 42 O 0.33333333333333 0.66666666666667 0.08962575000000 15.999 > 3 43 O 0.58333333333333 0.66666666666667 0.08962575000000 15.999 > 3 44 O 0.83333333333333 0.66666666666667 0.08962575000000 15.999 > 3 45 O 0.08333333333333 0.91666666666667 0.08962575000000 15.999 > 3 46 O 0.33333333333333 0.91666666666667 0.08962575000000 15.999 > 3 47 O 0.58333333333333 0.91666666666667 0.08962575000000 15.999 > 3 48 O 0.83333333333333 0.91666666666667 0.08962575000000 15.999 > 3 49 O 0.16666666666667 0.08333333333333 0.58962575000000 15.999 > 4 50 O 0.41666666666667 0.08333333333333 0.58962575000000 15.999 > 4 51 O 0.66666666666667 0.08333333333333 0.58962575000000 15.999 > 4 52 O 0.91666666666667 0.08333333333333 0.58962575000000 15.999 > 4 53 O 0.16666666666667 0.33333333333333 0.58962575000000 15.999 > 4 54 O 0.41666666666667 0.33333333333333 0.58962575000000 15.999 > 4 55 O 0.66666666666667 0.33333333333333 0.58962575000000 15.999 > 4 56 O 0.91666666666667 0.33333333333333 0.58962575000000 15.999 > 4 57 O 0.16666666666667 0.58333333333333 0.58962575000000 15.999 > 4 58 O 0.41666666666667 0.58333333333333 0.58962575000000 15.999 > 4 59 O 0.66666666666667 0.58333333333333 0.58962575000000 15.999 > 4 60 O 0.91666666666667 0.58333333333333 0.58962575000000 15.999 > 4 61 O 0.16666666666667 0.83333333333333 0.58962575000000 15.999 > 4 62 O 0.41666666666667 0.83333333333333 0.58962575000000 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.58962575000000 15.999 > 4 64 O 0.91666666666667 0.83333333333333 0.58962575000000 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 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 7 98 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 7 99 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 7 100 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 7 101 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 7 102 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 7 103 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 7 104 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 7 105 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 7 106 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 7 107 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 7 108 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 7 109 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 7 110 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 7 111 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 7 112 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 7 113 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 8 114 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 8 115 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 8 116 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 8 117 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 8 118 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 8 119 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 8 120 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 8 121 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 8 122 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 8 123 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 8 124 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 8 125 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 8 126 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 8 127 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 8 128 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3657841 0.0000000 0.0000000 0.0000000 6.3657841 0.0000000 0.0000000 0.0000000 5.5719242 -------------------------- Born effective charges -------------------------- 1 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 2 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 3 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 4 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 5 Sc 4.3868803 -0.0000000 0.0000000 0.0000000 4.3868803 0.0000000 0.0000000 0.0000000 3.3475541 6 Sc 4.3868803 -0.0000000 0.0000000 0.0000000 4.3868803 0.0000000 0.0000000 0.0000000 3.3475541 7 Cu 0.3249630 -0.0000000 0.0000000 0.0000000 0.3249630 0.0000000 0.0000000 0.0000000 1.2430556 8 Cu 0.3249630 -0.0000000 0.0000000 0.0000000 0.3249630 0.0000000 0.0000000 0.0000000 1.2430556 ---------------------------------------------------------------------------- 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: 184 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): 0.007 Solver_block: 80 / 80 - Time: 0.114 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.123 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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: 184 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:41:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:41:23]------------------------- Compiled with OpenMP support (max 48 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 3.202044262943558 0.000000000000000 0.000000000000000 b -1.601022131471779 2.773051675751340 0.000000000000000 c 0.000000000000000 0.000000000000000 11.306111189999999 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.41037425000000 15.999 2 O 0.66666666666667 0.33333333333333 0.91037425000000 15.999 3 O 0.33333333333333 0.66666666666667 0.08962575000000 15.999 4 O 0.66666666666667 0.33333333333333 0.58962575000000 15.999 5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 7 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 8 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.808177051774232 0.000000000000000 0.000000000000000 b -6.404088525887116 11.092206703005360 0.000000000000000 c 0.000000000000000 0.000000000000000 11.306111189999999 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.41037425000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.41037425000000 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.41037425000000 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.41037425000000 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.41037425000000 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.41037425000000 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.41037425000000 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.41037425000000 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.41037425000000 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.41037425000000 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.41037425000000 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.41037425000000 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.41037425000000 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.41037425000000 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.41037425000000 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.41037425000000 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.91037425000000 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.91037425000000 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.91037425000000 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.91037425000000 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.91037425000000 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.91037425000000 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.91037425000000 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.91037425000000 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.91037425000000 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.91037425000000 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.91037425000000 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.91037425000000 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.91037425000000 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.91037425000000 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.91037425000000 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.91037425000000 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.08962575000000 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.08962575000000 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.08962575000000 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.08962575000000 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.08962575000000 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.08962575000000 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.08962575000000 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.08962575000000 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.08962575000000 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.08962575000000 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.08962575000000 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.08962575000000 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.08962575000000 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.08962575000000 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.08962575000000 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.08962575000000 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.58962575000000 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.58962575000000 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.58962575000000 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.58962575000000 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.58962575000000 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.58962575000000 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.58962575000000 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.58962575000000 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.58962575000000 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.58962575000000 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.58962575000000 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.58962575000000 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.58962575000000 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.58962575000000 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.58962575000000 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.58962575000000 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 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 97 98 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 97 99 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 97 100 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 97 101 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 97 102 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 97 103 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 97 104 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 97 105 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 97 106 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 97 107 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 97 108 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 97 109 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 97 110 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 97 111 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 97 112 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 97 113 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 113 114 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 113 115 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 113 116 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 113 117 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 113 118 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 113 119 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 113 120 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 113 121 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 113 122 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 113 123 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 113 124 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 113 125 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 113 126 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 113 127 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 113 128 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3657841 0.0000000 0.0000000 0.0000000 6.3657841 0.0000000 0.0000000 0.0000000 5.5719242 -------------------------- Born effective charges -------------------------- 1 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 2 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 3 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 4 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 5 Sc 4.3868803 -0.0000000 0.0000000 0.0000000 4.3868803 0.0000000 0.0000000 0.0000000 3.3475541 6 Sc 4.3868803 -0.0000000 0.0000000 0.0000000 4.3868803 0.0000000 0.0000000 0.0000000 3.3475541 7 Cu 0.3249630 -0.0000000 0.0000000 0.0000000 0.3249630 0.0000000 0.0000000 0.0000000 1.2430556 8 Cu 0.3249630 -0.0000000 0.0000000 0.0000000 0.3249630 0.0000000 0.0000000 0.0000000 1.2430556 ---------------------------------------------------------------------------- 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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 19:41:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:41:28]------------------------- Compiled with OpenMP support (max 48 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 3.202044262943558 0.000000000000000 0.000000000000000 b -1.601022131471779 2.773051675751340 0.000000000000000 c 0.000000000000000 0.000000000000000 11.306111189999999 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.41037425000000 15.999 2 O 0.66666666666667 0.33333333333333 0.91037425000000 15.999 3 O 0.33333333333333 0.66666666666667 0.08962575000000 15.999 4 O 0.66666666666667 0.33333333333333 0.58962575000000 15.999 5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 7 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 8 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.808177051774232 0.000000000000000 0.000000000000000 b -6.404088525887116 11.092206703005360 0.000000000000000 c 0.000000000000000 0.000000000000000 11.306111189999999 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.41037425000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.41037425000000 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.41037425000000 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.41037425000000 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.41037425000000 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.41037425000000 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.41037425000000 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.41037425000000 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.41037425000000 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.41037425000000 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.41037425000000 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.41037425000000 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.41037425000000 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.41037425000000 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.41037425000000 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.41037425000000 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.91037425000000 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.91037425000000 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.91037425000000 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.91037425000000 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.91037425000000 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.91037425000000 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.91037425000000 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.91037425000000 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.91037425000000 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.91037425000000 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.91037425000000 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.91037425000000 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.91037425000000 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.91037425000000 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.91037425000000 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.91037425000000 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.08962575000000 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.08962575000000 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.08962575000000 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.08962575000000 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.08962575000000 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.08962575000000 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.08962575000000 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.08962575000000 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.08962575000000 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.08962575000000 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.08962575000000 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.08962575000000 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.08962575000000 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.08962575000000 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.08962575000000 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.08962575000000 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.58962575000000 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.58962575000000 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.58962575000000 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.58962575000000 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.58962575000000 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.58962575000000 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.58962575000000 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.58962575000000 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.58962575000000 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.58962575000000 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.58962575000000 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.58962575000000 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.58962575000000 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.58962575000000 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.58962575000000 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.58962575000000 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 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 97 98 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 97 99 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 97 100 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 97 101 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 97 102 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 97 103 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 97 104 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 97 105 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 97 106 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 97 107 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 97 108 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 97 109 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 97 110 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 97 111 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 97 112 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 97 113 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 113 114 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 113 115 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 113 116 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 113 117 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 113 118 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 113 119 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 113 120 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 113 121 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 113 122 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 113 123 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 113 124 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 113 125 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 113 126 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 113 127 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 113 128 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3657841 0.0000000 0.0000000 0.0000000 6.3657841 0.0000000 0.0000000 0.0000000 5.5719242 -------------------------- Born effective charges -------------------------- 1 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 2 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 3 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 4 O -2.3559216 0.0000000 0.0000000 0.0000000 -2.3559216 0.0000000 0.0000000 0.0000000 -2.2953048 5 Sc 4.3868803 -0.0000000 0.0000000 0.0000000 4.3868803 0.0000000 0.0000000 0.0000000 3.3475541 6 Sc 4.3868803 -0.0000000 0.0000000 0.0000000 4.3868803 0.0000000 0.0000000 0.0000000 3.3475541 7 Cu 0.3249630 -0.0000000 0.0000000 0.0000000 0.3249630 0.0000000 0.0000000 0.0000000 1.2430556 8 Cu 0.3249630 -0.0000000 0.0000000 0.0000000 0.3249630 0.0000000 0.0000000 0.0000000 1.2430556 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.89, Number of G-points: 291, Lambda: 0.23 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 2.11e-04 2.11e-04 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 1.455 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 7.003 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 10.052 ( 0.000 0.000 0.000) 0.000 10.052 ( 0.000 0.000 0.000) 0.000 10.100 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 11.640 ( 0.000 0.000 0.000) 0.000 11.640 ( 0.000 0.000 0.000) 0.000 12.128 ( 0.000 0.000 0.000) 0.000 12.128 ( 0.000 0.000 0.000) 0.000 19.154 ( 0.000 0.000 0.000) 0.000 20.935 ( 0.000 0.000 0.000) 0.000 20.986 ( 0.000 0.000 0.000) 0.000 22.370 ( 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 2.11e-04 2.11e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 17.460 10.080 0.000) 20.161 0.795 ( 32.987 19.045 0.000) 38.090 1.328 ( 50.881 29.376 0.000) 58.752 1.796 ( 26.273 15.168 0.000) 30.337 2.227 ( 53.971 31.160 0.000) 62.321 3.049 ( -4.202 -2.426 0.000) 4.852 3.089 ( -0.753 -0.435 0.000) 0.869 4.038 ( 3.642 2.103 0.000) 4.205 4.226 ( 15.789 9.116 0.000) 18.232 7.032 ( 2.702 1.560 0.000) 3.120 8.027 ( -6.548 -3.781 0.000) 7.561 10.006 ( -8.033 -4.638 0.000) 9.275 10.071 ( 1.620 0.936 0.000) 1.871 10.607 ( 1.612 0.931 0.000) 1.861 10.632 ( 45.711 26.391 0.000) 52.783 11.622 ( -1.529 -0.883 0.000) 1.765 11.625 ( -1.059 -0.611 0.000) 1.223 12.114 ( -1.306 -0.754 0.000) 1.508 12.114 ( -1.237 -0.714 0.000) 1.429 16.353 ( 0.722 0.417 0.000) 0.833 19.160 ( 0.575 0.332 0.000) 0.664 20.726 ( -21.283 -12.288 0.000) 24.575 20.880 ( -4.686 -2.706 0.000) 5.411 22.302 ( -5.721 -3.303 0.000) 6.606 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 18.292 10.561 0.000) 21.122 1.496 ( 27.022 15.601 0.000) 31.202 2.203 ( 23.210 13.401 0.000) 26.801 2.522 ( 34.283 19.793 0.000) 39.586 2.906 ( -8.027 -4.634 0.000) 9.268 3.064 ( -1.416 -0.817 0.000) 1.634 3.566 ( 57.702 33.314 0.000) 66.628 4.174 ( 8.317 4.802 0.000) 9.603 4.885 ( 41.829 24.150 0.000) 48.301 7.151 ( 8.385 4.841 0.000) 9.682 7.793 ( -13.732 -7.928 0.000) 15.856 9.734 ( -15.297 -8.832 0.000) 17.663 10.126 ( 3.113 1.797 0.000) 3.594 10.664 ( 3.312 1.912 0.000) 3.824 11.507 ( 1.610 0.929 0.000) 1.859 11.571 ( -2.816 -1.626 0.000) 3.251 11.990 ( 55.600 32.101 0.000) 64.202 12.066 ( -2.895 -1.671 0.000) 3.342 12.071 ( -2.506 -1.447 0.000) 2.893 16.371 ( 0.664 0.383 0.000) 0.767 19.181 ( 1.305 0.754 0.000) 1.507 20.092 ( -31.218 -18.024 0.000) 36.048 20.722 ( -8.807 -5.085 0.000) 10.169 22.114 ( -10.334 -5.967 0.000) 11.933 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 19.092 11.023 0.000) 22.045 2.024 ( 18.493 10.677 0.000) 21.354 2.467 ( 2.200 1.270 0.000) 2.540 2.684 ( -10.978 -6.338 0.000) 12.676 3.025 ( -1.914 -1.105 0.000) 2.211 3.320 ( 33.954 19.604 0.000) 39.207 4.429 ( 13.727 7.925 0.000) 15.850 4.765 ( 43.636 25.193 0.000) 50.386 6.064 ( 56.658 32.711 0.000) 65.423 7.390 ( -20.819 -12.020 0.000) 24.040 7.475 ( 21.190 12.234 0.000) 24.468 9.310 ( -21.053 -12.155 0.000) 24.310 10.211 ( 4.096 2.365 0.000) 4.729 10.756 ( 4.471 2.582 0.000) 5.163 11.447 ( -3.735 -2.156 0.000) 4.313 11.497 ( -3.535 -2.041 0.000) 4.082 11.981 ( -4.268 -2.464 0.000) 4.929 12.002 ( -3.301 -1.906 0.000) 3.811 13.285 ( 51.235 29.580 0.000) 59.161 16.372 ( -0.819 -0.473 0.000) 0.946 19.222 ( 2.207 1.274 0.000) 2.549 19.381 ( -28.505 -16.458 0.000) 32.915 20.480 ( -11.956 -6.903 0.000) 13.805 21.836 ( -13.466 -7.774 0.000) 15.549 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 19.172 11.069 0.000) 22.138 2.357 ( 10.626 6.135 0.000) 12.269 2.366 ( -11.204 -6.468 0.000) 12.937 2.435 ( -8.839 -5.103 0.000) 10.206 2.977 ( -2.206 -1.273 0.000) 2.547 4.071 ( 30.639 17.689 0.000) 35.379 4.796 ( 17.476 10.090 0.000) 20.179 5.519 ( 21.775 12.572 0.000) 25.144 6.760 ( -25.285 -14.598 0.000) 29.196 7.477 ( 55.953 32.304 0.000) 64.609 8.152 ( 33.856 19.547 0.000) 39.093 8.797 ( -20.137 -11.626 0.000) 23.252 10.310 ( 4.295 2.480 0.000) 4.959 10.862 ( 4.508 2.602 0.000) 5.205 11.363 ( -3.209 -1.853 0.000) 3.706 11.413 ( -3.598 -2.077 0.000) 4.154 11.879 ( -4.274 -2.468 0.000) 4.936 11.925 ( -3.210 -1.853 0.000) 3.706 14.288 ( 35.038 20.229 0.000) 40.458 16.320 ( -3.959 -2.286 0.000) 4.572 18.828 ( -18.738 -10.819 0.000) 21.637 19.284 ( 3.144 1.815 0.000) 3.631 20.178 ( -13.941 -8.049 0.000) 16.098 21.501 ( -15.292 -8.829 0.000) 17.658 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -14.544 -8.397 0.000) 16.794 2.121 ( 17.876 10.320 0.000) 20.641 2.214 ( -10.886 -6.285 0.000) 12.570 2.538 ( 5.567 3.214 0.000) 6.428 2.924 ( -2.279 -1.316 0.000) 2.632 4.729 ( 26.122 15.082 0.000) 30.163 5.212 ( 17.933 10.353 0.000) 20.707 5.848 ( 8.574 4.950 0.000) 9.901 6.059 ( -32.872 -18.978 0.000) 37.957 8.091 ( -25.720 -14.850 0.000) 29.699 8.791 ( 54.944 31.722 0.000) 63.444 9.258 ( 44.739 25.830 0.000) 51.661 10.407 ( 4.085 2.358 0.000) 4.716 10.961 ( 4.047 2.337 0.000) 4.673 11.315 ( -0.532 -0.307 0.000) 0.614 11.331 ( -3.512 -2.028 0.000) 4.055 11.805 ( -1.481 -0.855 0.000) 1.710 11.855 ( -2.886 -1.667 0.000) 3.333 14.905 ( 18.528 10.697 0.000) 21.394 16.180 ( -8.240 -4.757 0.000) 9.515 18.518 ( -8.367 -4.831 0.000) 9.662 19.366 ( 3.950 2.281 0.000) 4.561 19.844 ( -14.698 -8.486 0.000) 16.972 21.137 ( -15.991 -9.232 0.000) 18.465 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -14.518 -8.382 0.000) 16.763 1.942 ( -12.322 -7.114 0.000) 14.228 2.503 ( 14.793 8.541 0.000) 17.082 2.633 ( 2.936 1.695 0.000) 3.391 2.873 ( -2.158 -1.246 0.000) 2.492 5.274 ( 20.895 12.064 0.000) 24.128 5.285 ( -33.142 -19.134 0.000) 38.269 5.605 ( 15.665 9.044 0.000) 18.089 5.980 ( 3.710 2.142 0.000) 4.284 7.480 ( -25.879 -14.941 0.000) 29.883 9.958 ( 44.353 25.607 0.000) 51.214 10.260 ( 37.999 21.939 0.000) 43.878 10.501 ( 4.177 2.412 0.000) 4.823 11.055 ( 4.237 2.446 0.000) 4.893 11.246 ( -3.952 -2.282 0.000) 4.564 11.386 ( 8.894 5.135 0.000) 10.269 11.785 ( -3.401 -1.964 0.000) 3.927 11.852 ( 6.976 4.027 0.000) 8.055 15.160 ( 3.902 2.253 0.000) 4.505 15.933 ( -13.265 -7.659 0.000) 15.317 18.416 ( -0.993 -0.573 0.000) 1.147 19.465 ( 4.612 2.663 0.000) 5.326 19.508 ( -14.179 -8.186 0.000) 16.373 20.770 ( -15.509 -8.954 0.000) 17.909 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -12.670 -7.315 0.000) 14.630 1.664 ( -11.187 -6.459 0.000) 12.918 2.685 ( 1.739 1.004 0.000) 2.007 2.793 ( 10.116 5.841 0.000) 11.681 2.826 ( -1.893 -1.093 0.000) 2.186 4.567 ( -27.993 -16.162 0.000) 32.324 5.689 ( 14.853 8.576 0.000) 17.151 5.923 ( 11.580 6.686 0.000) 13.372 6.048 ( 2.631 1.519 0.000) 3.038 6.927 ( -21.320 -12.309 0.000) 24.618 10.604 ( 4.729 2.731 0.000) 5.461 10.745 ( 22.335 12.895 0.000) 25.790 10.830 ( 11.339 6.547 0.000) 13.093 11.145 ( -4.858 -2.805 0.000) 5.610 11.162 ( 5.099 2.944 0.000) 5.888 11.692 ( -4.657 -2.689 0.000) 5.378 11.864 ( 31.480 18.175 0.000) 36.350 12.209 ( 24.636 14.223 0.000) 28.447 15.107 ( -7.805 -4.506 0.000) 9.012 15.563 ( -18.692 -10.792 0.000) 21.583 18.448 ( 3.321 1.917 0.000) 3.834 19.198 ( -12.480 -7.205 0.000) 14.411 19.580 ( 5.350 3.089 0.000) 6.178 20.429 ( -13.782 -7.957 0.000) 15.914 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -8.010 -4.624 0.000) 9.249 1.449 ( -6.907 -3.988 0.000) 7.975 2.719 ( 1.297 0.749 0.000) 1.498 2.786 ( -1.554 -0.897 0.000) 1.795 2.966 ( 4.862 2.807 0.000) 5.614 4.039 ( -16.602 -9.585 0.000) 19.170 5.953 ( 7.810 4.509 0.000) 9.018 6.120 ( 4.002 2.311 0.000) 4.621 6.130 ( 6.189 3.573 0.000) 7.146 6.512 ( -14.457 -8.347 0.000) 16.693 10.719 ( 5.095 2.942 0.000) 5.884 10.960 ( 2.346 1.354 0.000) 2.709 11.025 ( -5.312 -3.067 0.000) 6.134 11.049 ( 6.450 3.724 0.000) 7.447 11.290 ( 5.900 3.406 0.000) 6.812 11.571 ( -5.759 -3.325 0.000) 6.650 12.609 ( 28.490 16.449 0.000) 32.898 12.884 ( 29.216 16.868 0.000) 33.735 14.846 ( -12.985 -7.497 0.000) 14.994 15.093 ( -20.436 -11.799 0.000) 23.597 18.556 ( 5.776 3.335 0.000) 6.670 18.936 ( -10.056 -5.806 0.000) 11.612 19.715 ( 6.377 3.682 0.000) 7.363 20.140 ( -11.005 -6.354 0.000) 12.707 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.266 ( 0.000 0.000 0.000) 0.000 10.805 ( 0.000 0.000 0.000) 0.000 10.936 ( -0.000 -0.000 0.000) 0.000 10.984 ( 0.000 0.000 0.000) 0.000 11.116 ( 0.000 0.000 0.000) 0.000 11.430 ( 0.000 0.000 0.000) 0.000 11.432 ( -0.000 -0.000 0.000) 0.000 12.987 ( 0.000 0.000 0.000) 0.000 13.298 ( 0.000 0.000 0.000) 0.000 14.652 ( 0.000 0.000 0.000) 0.000 14.790 ( 0.000 0.000 0.000) 0.000 18.682 ( 0.000 0.000 0.000) 0.000 18.761 ( -0.000 -0.000 0.000) 0.000 19.843 ( 0.000 0.000 0.000) 0.000 19.958 ( -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 2.11e-04 2.11e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 10.400 18.014 0.000) 20.801 1.339 ( 17.332 30.021 0.000) 34.665 2.029 ( 17.964 31.114 0.000) 35.927 2.333 ( 20.229 35.038 0.000) 40.458 2.953 ( -4.042 -7.001 0.000) 8.084 3.071 ( -0.766 -1.327 0.000) 1.533 3.190 ( 33.419 57.884 0.000) 66.839 4.133 ( 4.379 7.584 0.000) 8.757 4.640 ( 19.594 33.937 0.000) 39.187 7.105 ( 3.644 6.311 0.000) 7.287 7.868 ( -6.974 -12.079 0.000) 13.947 9.793 ( -8.428 -14.598 0.000) 16.857 10.146 ( 2.484 4.302 0.000) 4.968 10.649 ( 1.870 3.239 0.000) 3.740 11.447 ( 16.811 29.117 0.000) 33.622 11.586 ( -1.543 -2.673 0.000) 3.087 11.690 ( 15.901 27.541 0.000) 31.802 12.077 ( -1.315 -2.278 0.000) 2.630 12.093 ( -1.207 -2.091 0.000) 2.415 16.364 ( 0.363 0.628 0.000) 0.726 19.174 ( 0.627 1.086 0.000) 1.254 20.281 ( -17.315 -29.991 0.000) 34.630 20.773 ( -4.508 -7.809 0.000) 9.017 22.174 ( -5.341 -9.251 0.000) 10.682 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 14.260 16.330 0.000) 21.680 1.890 ( 15.325 20.942 0.000) 25.950 2.426 ( 6.280 7.197 0.000) 9.551 2.773 ( -7.642 -8.581 0.000) 11.491 3.037 ( -1.326 -1.860 0.000) 2.284 3.095 ( 25.131 35.375 0.000) 43.393 4.350 ( 8.863 13.175 0.000) 15.879 4.350 ( 38.814 41.413 0.000) 56.759 5.583 ( 41.104 44.394 0.000) 60.501 7.322 ( 11.706 13.093 0.000) 17.563 7.541 ( -13.852 -17.243 0.000) 22.118 9.433 ( -13.197 -19.581 0.000) 23.613 10.235 ( 1.196 7.330 0.000) 7.427 10.734 ( 3.037 4.974 0.000) 5.828 11.492 ( -3.150 -1.671 0.000) 3.566 11.521 ( -2.245 -3.246 0.000) 3.947 12.022 ( -2.775 -2.379 0.000) 3.655 12.030 ( -2.657 -2.895 0.000) 3.930 12.823 ( 42.725 46.747 0.000) 63.331 16.370 ( 0.021 -0.587 0.000) 0.588 19.205 ( 1.413 1.605 0.000) 2.139 19.621 ( -23.169 -27.087 0.000) 35.644 20.573 ( -8.292 -9.687 0.000) 12.751 21.942 ( -9.469 -10.983 0.000) 14.501 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 16.105 15.176 0.000) 22.129 2.271 ( 9.625 12.267 0.000) 15.592 2.455 ( -4.538 -2.832 0.000) 5.349 2.528 ( -9.419 -8.833 0.000) 12.913 2.990 ( -1.597 -2.412 0.000) 2.893 3.872 ( 23.503 34.184 0.000) 41.485 4.696 ( 12.029 18.892 0.000) 22.397 5.255 ( 26.858 21.937 0.000) 34.678 6.804 ( 36.298 33.235 0.000) 49.215 7.085 ( -6.047 -11.444 0.000) 12.943 7.832 ( 26.542 23.641 0.000) 35.544 8.955 ( -17.161 -22.025 0.000) 27.921 10.333 ( 0.807 8.599 0.000) 8.637 10.846 ( 3.108 6.225 0.000) 6.958 11.408 ( -3.979 -1.856 0.000) 4.391 11.449 ( -2.736 -2.383 0.000) 3.628 11.922 ( -4.421 -3.701 0.000) 5.765 11.964 ( -2.711 -1.513 0.000) 3.105 13.909 ( 35.954 30.819 0.000) 47.355 16.342 ( -1.770 -2.682 0.000) 3.214 19.010 ( -18.967 -19.312 0.000) 27.068 19.256 ( 2.325 2.133 0.000) 3.155 20.300 ( -11.014 -10.925 0.000) 15.514 21.636 ( -12.218 -11.926 0.000) 17.073 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 16.403 13.706 0.000) 21.376 2.206 ( -12.924 -9.062 0.000) 15.785 2.323 ( -8.580 -6.146 0.000) 10.554 2.488 ( 5.311 5.924 0.000) 7.956 2.935 ( -1.581 -2.929 0.000) 3.328 4.580 ( 19.433 32.214 0.000) 37.622 5.118 ( 12.202 21.428 0.000) 24.659 5.731 ( 12.472 8.514 0.000) 15.101 6.375 ( -27.000 -22.272 0.000) 35.000 8.191 ( 52.962 37.748 0.000) 65.037 8.304 ( -16.432 -15.302 0.000) 22.454 8.792 ( 35.680 22.433 0.000) 42.146 10.432 ( 0.473 8.747 0.000) 8.759 10.958 ( 2.206 6.789 0.000) 7.138 11.328 ( -2.894 -1.780 0.000) 3.398 11.383 ( -3.005 -0.545 0.000) 3.054 11.813 ( -3.213 -3.991 0.000) 5.124 11.907 ( -2.898 0.045 0.000) 2.898 14.663 ( 23.681 16.325 0.000) 28.762 16.244 ( -5.128 -5.343 0.000) 7.405 18.603 ( -10.322 -10.888 0.000) 15.003 19.328 ( 3.220 2.544 0.000) 4.103 19.981 ( -12.531 -11.455 0.000) 16.978 21.288 ( -13.739 -12.233 0.000) 18.396 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( -14.097 -8.628 0.000) 16.528 2.081 ( -11.437 -6.817 0.000) 13.314 2.342 ( 14.907 11.426 0.000) 18.783 2.597 ( 3.168 2.057 0.000) 3.777 2.878 ( -1.304 -3.360 0.000) 3.604 5.183 ( 14.356 29.443 0.000) 32.756 5.429 ( -3.734 -4.946 0.000) 6.197 5.751 ( -16.575 5.090 0.000) 17.339 5.932 ( 5.304 3.669 0.000) 6.450 7.729 ( -22.949 -20.338 0.000) 30.664 9.430 ( 48.387 31.547 0.000) 57.763 9.788 ( 42.124 26.105 0.000) 49.557 10.530 ( 0.920 9.388 0.000) 9.433 11.060 ( 1.568 7.263 0.000) 7.431 11.277 ( -1.417 -1.565 0.000) 2.111 11.348 ( -0.636 1.921 0.000) 2.024 11.750 ( 0.725 -3.605 0.000) 3.677 11.870 ( -2.111 2.123 0.000) 2.994 15.064 ( 10.652 4.866 0.000) 11.711 16.050 ( -9.523 -8.217 0.000) 12.579 18.421 ( -2.461 -4.485 0.000) 5.116 19.417 ( 4.001 2.775 0.000) 4.869 19.645 ( -12.799 -11.201 0.000) 17.008 20.923 ( -14.097 -11.878 0.000) 18.434 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -13.778 -6.992 0.000) 15.450 1.807 ( -12.132 -6.012 0.000) 13.540 2.653 ( 2.379 -0.172 0.000) 2.385 2.673 ( 11.554 8.235 0.000) 14.188 2.824 ( -0.838 -3.663 0.000) 3.758 4.836 ( -25.779 -24.066 0.000) 35.267 5.657 ( 8.709 24.295 0.000) 25.809 5.974 ( 2.631 26.700 0.000) 26.829 6.030 ( 2.618 4.021 0.000) 4.798 7.154 ( -21.095 -16.464 0.000) 26.760 10.423 ( 32.962 20.075 0.000) 38.594 10.495 ( 12.707 3.814 0.000) 13.267 10.760 ( 11.392 19.666 0.000) 22.727 11.169 ( 2.032 8.876 0.000) 9.105 11.226 ( -4.215 1.009 0.000) 4.334 11.520 ( 20.638 7.721 0.000) 22.035 11.733 ( -1.288 -2.073 0.000) 2.440 11.965 ( 12.801 6.078 0.000) 14.171 15.146 ( -1.366 -3.485 0.000) 3.743 15.744 ( -14.747 -11.078 0.000) 18.444 18.403 ( 2.615 -0.592 0.000) 2.682 19.322 ( -11.846 -10.142 0.000) 15.595 19.522 ( 4.771 2.903 0.000) 5.585 20.571 ( -13.231 -10.761 0.000) 17.055 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -11.371 -4.024 0.000) 12.062 1.561 ( -10.050 -3.558 0.000) 10.662 2.684 ( 2.330 -1.440 0.000) 2.739 2.777 ( -0.291 -3.804 0.000) 3.815 2.899 ( 6.968 4.575 0.000) 8.336 4.219 ( -19.525 -17.791 0.000) 26.415 5.945 ( 3.935 10.562 0.000) 11.271 6.139 ( 1.063 12.023 0.000) 12.070 6.243 ( -2.028 24.828 0.000) 24.910 6.694 ( -16.567 -8.853 0.000) 18.784 10.622 ( 5.518 -1.626 0.000) 5.752 10.913 ( 12.061 3.956 0.000) 12.693 10.983 ( -0.501 8.923 0.000) 8.937 11.159 ( -6.305 4.554 0.000) 7.778 11.306 ( 1.807 10.829 0.000) 10.979 11.660 ( -5.476 0.059 0.000) 5.476 12.187 ( 35.896 12.886 0.000) 38.139 12.475 ( 32.305 11.053 0.000) 34.144 14.976 ( -10.305 -8.019 0.000) 13.057 15.323 ( -19.415 -12.568 0.000) 23.128 18.482 ( 5.526 1.503 0.000) 5.726 19.039 ( -9.967 -8.517 0.000) 13.110 19.643 ( 5.811 3.111 0.000) 6.591 20.258 ( -11.240 -8.957 0.000) 14.372 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -5.706 0.481 0.000) 5.727 1.411 ( -4.846 0.324 0.000) 4.857 2.709 ( 2.692 -2.117 0.000) 3.425 2.738 ( 0.187 -3.656 0.000) 3.661 3.008 ( 2.288 1.288 0.000) 2.626 3.853 ( -6.257 -8.619 0.000) 10.651 6.055 ( 2.435 2.450 0.000) 3.454 6.244 ( -0.587 4.159 0.000) 4.200 6.389 ( -8.287 21.853 0.000) 23.372 6.434 ( -12.559 9.464 0.000) 15.725 10.680 ( 5.582 -6.311 0.000) 8.426 11.015 ( -3.941 7.225 0.000) 8.230 11.046 ( 4.808 -3.033 0.000) 5.685 11.113 ( -5.911 7.920 0.000) 9.883 11.436 ( 1.387 9.688 0.000) 9.787 11.555 ( -7.649 2.071 0.000) 7.924 12.801 ( 21.181 1.619 0.000) 21.243 13.089 ( 23.469 1.988 0.000) 23.553 14.711 ( -8.747 -4.901 0.000) 10.026 14.894 ( -14.268 -6.648 0.000) 15.741 18.615 ( 7.121 2.554 0.000) 7.565 18.809 ( -7.416 -6.703 0.000) 9.997 19.787 ( 6.734 3.332 0.000) 7.513 20.009 ( -7.969 -6.599 0.000) 10.347 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 10.992 19.038 0.000) 21.984 2.254 ( 8.380 14.514 0.000) 16.759 2.478 ( -0.956 -1.656 0.000) 1.912 2.568 ( -6.748 -11.688 0.000) 13.496 2.990 ( -1.585 -2.745 0.000) 3.170 3.859 ( 22.699 39.315 0.000) 45.398 4.699 ( 12.216 21.159 0.000) 24.433 5.112 ( 18.734 32.449 0.000) 37.468 6.605 ( 32.310 55.962 0.000) 64.619 7.111 ( -14.559 -25.216 0.000) 29.117 7.719 ( 15.915 27.566 0.000) 31.830 8.985 ( -14.256 -24.692 0.000) 28.512 10.383 ( 4.067 7.044 0.000) 8.134 10.854 ( 3.882 6.724 0.000) 7.764 11.446 ( -2.196 -3.804 0.000) 4.392 11.454 ( -1.288 -2.230 0.000) 2.575 11.946 ( -2.915 -5.049 0.000) 5.830 11.981 ( -1.193 -2.067 0.000) 2.386 13.737 ( 24.436 42.324 0.000) 48.872 16.341 ( -1.449 -2.509 0.000) 2.897 19.080 ( -14.617 -25.317 0.000) 29.234 19.246 ( 1.473 2.552 0.000) 2.946 20.341 ( -7.672 -13.289 0.000) 15.344 21.683 ( -8.433 -14.607 0.000) 16.867 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 12.979 17.084 0.000) 21.456 2.307 ( -9.712 -10.940 0.000) 14.629 2.382 ( -5.241 -6.224 0.000) 8.137 2.469 ( 4.429 6.749 0.000) 8.073 2.929 ( -1.752 -3.601 0.000) 4.004 4.628 ( 19.423 39.780 0.000) 44.268 5.159 ( 12.151 25.454 0.000) 28.206 5.612 ( 12.641 13.636 0.000) 18.594 6.547 ( -19.986 -25.140 0.000) 32.116 7.777 ( 41.489 47.633 0.000) 63.168 8.381 ( 4.847 12.328 0.000) 13.247 8.507 ( 7.228 -3.634 0.000) 8.090 10.511 ( 1.741 8.291 0.000) 8.472 10.991 ( 3.163 7.720 0.000) 8.343 11.368 ( -3.058 -1.966 0.000) 3.635 11.415 ( -1.422 -0.871 0.000) 1.667 11.834 ( -3.830 -4.804 0.000) 6.144 11.944 ( -1.470 -0.613 0.000) 1.593 14.466 ( 20.599 23.960 0.000) 31.597 16.261 ( -3.427 -5.465 0.000) 6.451 18.652 ( -10.425 -15.578 0.000) 18.744 19.307 ( 2.314 2.939 0.000) 3.741 20.049 ( -9.964 -13.881 0.000) 17.087 21.366 ( -10.840 -14.856 0.000) 18.390 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -11.643 -9.781 0.000) 15.206 2.190 ( -8.807 -7.028 0.000) 11.268 2.226 ( 13.125 14.374 0.000) 19.465 2.566 ( 2.497 1.589 0.000) 2.959 2.860 ( -1.460 -4.527 0.000) 4.757 5.309 ( 12.995 38.934 0.000) 41.045 5.469 ( -3.478 -1.040 0.000) 3.630 5.866 ( 7.302 5.369 0.000) 9.063 6.062 ( -11.596 5.480 0.000) 12.826 7.873 ( -19.310 -23.596 0.000) 30.491 8.962 ( 44.148 38.810 0.000) 58.782 9.376 ( 37.288 32.143 0.000) 49.230 10.611 ( 0.808 7.842 0.000) 7.883 11.112 ( 1.912 7.697 0.000) 7.931 11.308 ( -2.837 0.388 0.000) 2.864 11.390 ( -1.562 0.968 0.000) 1.838 11.733 ( -2.590 -3.533 0.000) 4.380 11.919 ( -1.513 1.008 0.000) 1.818 14.921 ( 12.712 9.227 0.000) 15.708 16.105 ( -6.673 -8.554 0.000) 10.849 18.414 ( -3.830 -7.601 0.000) 8.512 19.384 ( 3.110 3.083 0.000) 4.379 19.727 ( -10.983 -13.690 0.000) 17.551 21.018 ( -12.017 -14.449 0.000) 18.793 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -12.514 -7.413 0.000) 14.545 1.951 ( -10.857 -5.956 0.000) 12.383 2.567 ( 11.347 10.754 0.000) 15.634 2.602 ( 2.128 -1.790 0.000) 2.780 2.790 ( -0.790 -5.361 0.000) 5.419 4.984 ( -21.633 -27.785 0.000) 35.213 5.808 ( 4.635 24.321 0.000) 24.759 6.045 ( 5.667 14.053 0.000) 15.153 6.296 ( 0.113 37.283 0.000) 37.283 7.327 ( -18.652 -17.796 0.000) 25.779 10.036 ( 38.402 28.454 0.000) 47.795 10.258 ( 26.567 19.325 0.000) 32.852 10.756 ( 9.595 12.743 0.000) 15.952 11.223 ( 2.719 7.919 0.000) 8.372 11.285 ( -1.495 2.957 0.000) 3.313 11.390 ( 0.900 2.093 0.000) 2.278 11.691 ( 1.100 -1.582 0.000) 1.927 11.918 ( 0.123 2.489 0.000) 2.492 15.099 ( 3.460 -1.166 0.000) 3.651 15.854 ( -10.918 -11.226 0.000) 15.660 18.349 ( 1.574 -2.523 0.000) 2.974 19.404 ( -10.736 -12.635 0.000) 16.580 19.476 ( 3.872 2.994 0.000) 4.895 20.669 ( -11.958 -13.261 0.000) 17.856 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -11.886 -3.913 0.000) 12.513 1.712 ( -10.800 -3.300 0.000) 11.293 2.612 ( 2.572 -4.047 0.000) 4.795 2.727 ( 0.115 -5.884 0.000) 5.885 2.823 ( 7.958 6.529 0.000) 10.294 4.350 ( -19.584 -23.977 0.000) 30.959 5.964 ( 1.934 3.591 0.000) 4.079 6.313 ( -0.570 18.676 0.000) 18.685 6.647 ( -5.203 39.666 0.000) 40.005 6.929 ( -15.130 1.876 0.000) 15.246 10.527 ( 3.477 -0.575 0.000) 3.525 10.736 ( 16.813 10.892 0.000) 20.032 11.128 ( 0.752 16.551 0.000) 16.568 11.300 ( -3.321 5.998 0.000) 6.856 11.393 ( 4.033 12.618 0.000) 13.247 11.670 ( 32.546 6.451 0.000) 33.179 11.722 ( 0.582 1.205 0.000) 1.338 12.071 ( 18.747 3.807 0.000) 19.130 15.035 ( -5.303 -6.951 0.000) 8.742 15.503 ( -15.605 -12.439 0.000) 19.956 18.398 ( 4.909 0.120 0.000) 4.911 19.110 ( -9.438 -10.859 0.000) 14.388 19.580 ( 4.816 2.817 0.000) 5.579 20.347 ( -10.725 -11.282 0.000) 15.566 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -8.911 0.654 0.000) 8.935 1.530 ( -7.995 0.581 0.000) 8.017 2.614 ( 3.364 -5.740 0.000) 6.653 2.679 ( 1.152 -5.664 0.000) 5.780 2.972 ( 3.961 2.602 0.000) 4.739 3.877 ( -10.526 -15.960 0.000) 19.118 6.019 ( 2.589 0.610 0.000) 2.660 6.293 ( -5.140 -5.282 0.000) 7.370 6.888 ( -12.639 38.666 0.000) 40.680 6.891 ( -13.849 32.789 0.000) 35.594 10.541 ( 2.982 -5.585 0.000) 6.331 10.934 ( 4.932 -1.103 0.000) 5.054 11.201 ( -5.438 12.391 0.000) 13.531 11.290 ( -5.131 7.412 0.000) 9.014 11.547 ( -0.539 12.162 0.000) 12.174 11.703 ( -5.122 4.088 0.000) 6.553 12.335 ( 32.502 0.845 0.000) 32.513 12.597 ( 32.111 -0.288 0.000) 32.112 14.820 ( -9.608 -6.509 0.000) 11.605 15.096 ( -16.904 -8.913 0.000) 19.110 18.510 ( 6.977 1.306 0.000) 7.098 18.863 ( -7.619 -8.829 0.000) 11.662 19.702 ( 6.236 2.778 0.000) 6.827 20.077 ( -8.648 -8.826 0.000) 12.356 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -3.059 5.298 0.000) 6.117 1.461 ( -2.655 4.599 0.000) 5.310 2.615 ( 3.904 -6.762 0.000) 7.808 2.660 ( 2.589 -4.484 0.000) 5.178 3.018 ( 0.120 -0.209 0.000) 0.241 3.701 ( 3.765 -6.521 0.000) 7.530 6.058 ( 0.903 -1.565 0.000) 1.807 6.194 ( 1.881 -3.257 0.000) 3.761 6.950 ( -19.997 34.635 0.000) 39.994 6.974 ( -20.416 35.362 0.000) 40.832 10.537 ( 4.008 -6.942 0.000) 8.016 10.965 ( 2.520 -4.365 0.000) 5.040 11.216 ( -6.748 11.688 0.000) 13.497 11.281 ( -4.776 8.273 0.000) 9.552 11.634 ( -4.888 8.467 0.000) 9.777 11.645 ( -4.174 7.229 0.000) 8.347 12.651 ( 9.396 -16.275 0.000) 18.792 12.923 ( 10.499 -18.185 0.000) 20.999 14.678 ( -0.888 1.538 0.000) 1.776 14.867 ( -2.219 3.843 0.000) 4.437 18.649 ( 0.876 -1.518 0.000) 1.753 18.681 ( 2.087 -3.614 0.000) 4.174 19.833 ( 0.291 -0.504 0.000) 0.582 19.895 ( 1.661 -2.877 0.000) 3.322 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( -7.108 -12.311 0.000) 14.215 2.183 ( 9.797 16.970 0.000) 19.595 2.234 ( -4.930 -8.539 0.000) 9.860 2.550 ( 1.002 1.735 0.000) 2.004 2.848 ( -2.539 -4.397 0.000) 5.078 5.415 ( 21.763 37.694 0.000) 43.525 5.498 ( -2.245 -3.888 0.000) 4.489 5.816 ( 4.281 7.414 0.000) 8.561 6.204 ( 1.600 2.771 0.000) 3.199 7.925 ( -15.162 -26.262 0.000) 30.325 8.757 ( 28.589 49.518 0.000) 57.179 9.201 ( 23.692 41.035 0.000) 47.383 10.643 ( 2.673 4.630 0.000) 5.347 11.134 ( 3.535 6.122 0.000) 7.069 11.344 ( -0.118 -0.205 0.000) 0.236 11.409 ( 0.057 0.098 0.000) 0.113 11.743 ( -2.226 -3.855 0.000) 4.451 11.938 ( 0.017 0.030 0.000) 0.035 14.850 ( 8.185 14.177 0.000) 16.370 16.119 ( -5.126 -8.879 0.000) 10.253 18.408 ( -4.914 -8.512 0.000) 9.828 19.373 ( 2.077 3.598 0.000) 4.154 19.753 ( -8.888 -15.395 0.000) 17.776 21.050 ( -9.467 -16.397 0.000) 18.934 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( -8.749 -9.218 0.000) 12.709 2.047 ( -7.260 -7.103 0.000) 10.157 2.504 ( 9.498 13.110 0.000) 16.189 2.555 ( 0.378 -2.406 0.000) 2.435 2.756 ( -2.081 -5.703 0.000) 6.071 5.044 ( -18.664 -29.503 0.000) 34.911 5.909 ( 1.390 6.252 0.000) 6.405 6.113 ( 14.552 31.476 0.000) 34.677 6.606 ( 9.952 36.394 0.000) 37.730 7.438 ( -13.827 -17.432 0.000) 22.250 9.732 ( 32.275 37.641 0.000) 49.583 10.032 ( 27.063 32.748 0.000) 42.483 10.707 ( 2.822 1.369 0.000) 3.136 11.226 ( 2.225 2.841 0.000) 3.608 11.360 ( -0.852 4.750 0.000) 4.826 11.416 ( -0.289 1.581 0.000) 1.607 11.697 ( -0.973 0.546 0.000) 1.116 11.944 ( -0.177 1.345 0.000) 1.357 15.034 ( 3.721 2.254 0.000) 4.351 15.903 ( -7.984 -11.520 0.000) 14.016 18.308 ( -0.315 -2.901 0.000) 2.918 19.443 ( -9.390 -14.363 0.000) 17.160 19.450 ( 2.737 3.404 0.000) 4.368 20.719 ( -10.201 -15.182 0.000) 18.291 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -9.474 -4.911 0.000) 10.672 1.851 ( -8.699 -3.839 0.000) 9.509 2.527 ( 1.191 -5.578 0.000) 5.704 2.666 ( -0.891 -6.945 0.000) 7.002 2.762 ( 7.504 8.481 0.000) 11.324 4.421 ( -18.502 -27.640 0.000) 33.261 5.963 ( 1.027 1.617 0.000) 1.916 6.459 ( -1.464 6.211 0.000) 6.381 7.123 ( 1.916 44.076 0.000) 44.117 7.234 ( -5.659 18.707 0.000) 19.544 10.515 ( 0.436 6.455 0.000) 6.470 10.552 ( 23.069 22.689 0.000) 32.357 11.027 ( 30.234 13.266 0.000) 33.016 11.323 ( 10.062 1.249 0.000) 10.139 11.401 ( -1.963 8.058 0.000) 8.293 11.429 ( -0.114 2.057 0.000) 2.060 11.719 ( 0.275 4.650 0.000) 4.658 11.963 ( 1.065 1.777 0.000) 2.072 15.034 ( -1.841 -4.711 0.000) 5.058 15.613 ( -11.416 -12.337 0.000) 16.808 18.324 ( 3.306 -0.061 0.000) 3.307 19.150 ( -8.692 -12.531 0.000) 15.250 19.536 ( 3.498 2.959 0.000) 4.581 20.402 ( -9.687 -13.106 0.000) 16.297 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -8.773 0.164 0.000) 8.775 1.682 ( -8.344 0.504 0.000) 8.359 2.490 ( 2.554 -7.887 0.000) 8.290 2.592 ( 0.904 -7.622 0.000) 7.675 2.929 ( 4.536 3.951 0.000) 6.016 3.895 ( -12.832 -21.048 0.000) 24.651 5.989 ( 1.229 0.146 0.000) 1.238 6.315 ( -6.228 -9.874 0.000) 11.674 7.487 ( -8.038 43.523 0.000) 44.260 7.527 ( -8.700 47.280 0.000) 48.074 10.485 ( -2.135 -3.047 0.000) 3.721 10.873 ( 2.897 3.497 0.000) 4.541 11.415 ( -3.845 10.564 0.000) 11.242 11.431 ( -3.246 7.219 0.000) 7.915 11.624 ( 10.340 8.803 0.000) 13.579 11.742 ( 34.554 -0.034 0.000) 34.554 11.786 ( 0.845 5.186 0.000) 5.255 12.087 ( 17.759 -2.833 0.000) 17.984 14.900 ( -6.535 -5.738 0.000) 8.696 15.277 ( -13.949 -9.269 0.000) 16.748 18.408 ( 5.680 0.878 0.000) 5.747 18.896 ( -7.261 -10.226 0.000) 12.542 19.633 ( 4.679 2.439 0.000) 5.276 20.128 ( -8.218 -10.362 0.000) 13.225 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -6.014 4.902 0.000) 7.758 1.584 ( -5.702 4.714 0.000) 7.399 2.463 ( 4.135 -8.888 0.000) 9.802 2.550 ( 3.022 -7.358 0.000) 7.955 3.004 ( 1.619 0.680 0.000) 1.756 3.591 ( -2.013 -12.422 0.000) 12.584 6.015 ( 2.034 -0.791 0.000) 2.182 6.150 ( -2.086 -6.721 0.000) 7.037 7.709 ( -19.143 45.313 0.000) 49.190 7.750 ( -20.049 46.280 0.000) 50.437 10.427 ( 0.992 -5.299 0.000) 5.391 10.894 ( 1.141 -2.398 0.000) 2.656 11.425 ( -3.295 5.806 0.000) 6.676 11.449 ( -5.814 11.203 0.000) 12.622 11.762 ( -1.177 8.486 0.000) 8.567 11.811 ( -4.371 6.410 0.000) 7.759 12.196 ( 23.222 -14.548 0.000) 27.402 12.421 ( 24.130 -17.385 0.000) 29.740 14.747 ( -5.495 -0.592 0.000) 5.527 15.003 ( -9.713 -0.178 0.000) 9.714 18.533 ( 7.603 0.897 0.000) 7.655 18.693 ( -5.790 -7.879 0.000) 9.778 19.752 ( 6.630 2.097 0.000) 6.954 19.912 ( -6.402 -7.459 0.000) 9.830 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -4.373 -7.573 0.000) 8.745 1.912 ( -3.608 -6.250 0.000) 7.217 2.483 ( -2.548 -4.413 0.000) 5.095 2.636 ( -3.577 -6.196 0.000) 7.154 2.739 ( 5.806 10.057 0.000) 11.612 4.442 ( -16.980 -29.409 0.000) 33.959 5.962 ( 0.741 1.284 0.000) 1.482 6.500 ( -0.179 -0.310 0.000) 0.358 7.349 ( 20.969 36.319 0.000) 41.938 7.395 ( 10.581 18.327 0.000) 21.162 10.449 ( 19.087 33.060 0.000) 38.174 10.666 ( 16.542 28.651 0.000) 33.083 10.676 ( -1.483 -2.568 0.000) 2.965 11.225 ( -1.058 -1.833 0.000) 2.117 11.451 ( 1.109 1.922 0.000) 2.219 11.472 ( 3.273 5.669 0.000) 6.546 11.752 ( 2.481 4.297 0.000) 4.961 11.969 ( 0.642 1.112 0.000) 1.284 15.023 ( -1.688 -2.923 0.000) 3.376 15.651 ( -7.725 -13.380 0.000) 15.450 18.293 ( 0.641 1.111 0.000) 1.282 19.162 ( -7.777 -13.470 0.000) 15.554 19.520 ( 2.058 3.565 0.000) 4.116 20.421 ( -8.272 -14.328 0.000) 16.545 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -4.948 -1.738 0.000) 5.244 1.802 ( -4.738 -0.910 0.000) 4.825 2.391 ( -0.850 -7.604 0.000) 7.651 2.515 ( -1.854 -7.956 0.000) 8.169 2.900 ( 3.918 5.201 0.000) 6.511 3.902 ( -13.796 -23.598 0.000) 27.335 5.977 ( 0.375 0.162 0.000) 0.409 6.318 ( -6.738 -11.680 0.000) 13.485 7.933 ( 9.133 41.784 0.000) 42.770 8.020 ( 8.753 44.500 0.000) 45.353 10.564 ( -7.655 -0.431 0.000) 7.667 10.928 ( 0.848 14.481 0.000) 14.506 11.198 ( 23.362 1.827 0.000) 23.434 11.286 ( 19.251 -4.435 0.000) 19.755 11.506 ( 1.679 6.548 0.000) 6.760 11.569 ( -0.080 7.702 0.000) 7.702 11.841 ( 1.095 6.382 0.000) 6.475 11.986 ( 0.285 0.562 0.000) 0.631 14.934 ( -3.600 -4.677 0.000) 5.902 15.381 ( -9.109 -10.273 0.000) 13.730 18.342 ( 3.117 1.788 0.000) 3.593 18.911 ( -6.785 -11.042 0.000) 12.960 19.593 ( 2.794 2.788 0.000) 3.947 20.154 ( -7.361 -11.444 0.000) 13.607 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -5.044 3.748 0.000) 6.285 1.733 ( -5.270 4.461 0.000) 6.904 2.312 ( 1.930 -9.462 0.000) 9.657 2.423 ( 1.366 -9.188 0.000) 9.289 2.982 ( 1.913 1.485 0.000) 2.422 3.522 ( -6.383 -15.784 0.000) 17.026 5.984 ( 0.742 -0.515 0.000) 0.903 6.124 ( -3.491 -8.038 0.000) 8.763 8.429 ( -6.181 48.651 0.000) 49.042 8.508 ( -8.186 49.795 0.000) 50.463 10.422 ( -5.850 -2.984 0.000) 6.567 10.905 ( -4.883 0.194 0.000) 4.887 11.416 ( 9.512 -10.416 0.000) 14.105 11.623 ( -2.535 7.849 0.000) 8.248 11.651 ( 23.274 -9.724 0.000) 25.224 11.707 ( 14.023 -0.168 0.000) 14.024 11.910 ( -0.458 6.147 0.000) 6.164 11.994 ( 2.170 -2.837 0.000) 3.571 14.828 ( -4.419 -1.283 0.000) 4.602 15.155 ( -8.522 -2.858 0.000) 8.989 18.430 ( 5.115 1.222 0.000) 5.259 18.709 ( -5.372 -8.306 0.000) 9.891 19.676 ( 4.200 1.879 0.000) 4.601 19.941 ( -5.837 -8.092 0.000) 9.978 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -3.887 6.732 0.000) 7.773 1.709 ( -4.289 7.428 0.000) 8.577 2.279 ( 5.126 -8.879 0.000) 10.253 2.387 ( 4.972 -8.612 0.000) 9.945 3.005 ( 0.220 -0.380 0.000) 0.439 3.385 ( 4.631 -8.021 0.000) 9.262 5.993 ( 0.729 -1.262 0.000) 1.458 6.048 ( 1.981 -3.431 0.000) 3.962 8.631 ( -25.997 45.028 0.000) 51.994 8.693 ( -26.738 46.311 0.000) 53.475 10.346 ( 1.321 -2.288 0.000) 2.642 10.854 ( 0.660 -1.143 0.000) 1.320 11.439 ( 5.429 -9.403 0.000) 10.857 11.639 ( -4.245 7.352 0.000) 8.490 11.805 ( 8.566 -14.837 0.000) 17.132 11.841 ( 8.501 -14.724 0.000) 17.001 11.940 ( -3.081 5.336 0.000) 6.161 12.004 ( 6.542 -11.331 0.000) 13.084 14.780 ( -1.743 3.020 0.000) 3.487 15.061 ( -2.704 4.684 0.000) 5.408 18.525 ( 1.872 -3.242 0.000) 3.743 18.576 ( 1.141 -1.976 0.000) 2.281 19.770 ( 1.528 -2.646 0.000) 3.056 19.801 ( 0.642 -1.111 0.000) 1.283 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 0.454 0.787 0.000) 0.908 1.813 ( 1.019 1.764 0.000) 2.037 2.239 ( -4.054 -7.022 0.000) 8.109 2.356 ( -4.439 -7.688 0.000) 8.878 2.972 ( 1.253 2.170 0.000) 2.506 3.498 ( -9.310 -16.125 0.000) 18.620 5.976 ( -0.126 -0.218 0.000) 0.252 6.113 ( -4.621 -8.004 0.000) 9.242 8.756 ( 22.251 38.540 0.000) 44.502 8.867 ( 22.417 38.827 0.000) 44.834 10.515 ( -2.692 -4.663 0.000) 5.384 11.092 ( -2.237 -3.875 0.000) 4.474 11.127 ( -4.075 -7.059 0.000) 8.151 11.182 ( -0.063 -0.109 0.000) 0.126 11.650 ( 3.734 6.468 0.000) 7.469 11.689 ( 2.419 4.190 0.000) 4.838 11.949 ( 2.416 4.184 0.000) 4.832 11.994 ( 0.313 0.541 0.000) 0.625 14.862 ( -1.409 -2.440 0.000) 2.817 15.217 ( -3.423 -5.929 0.000) 6.846 18.390 ( 1.666 2.886 0.000) 3.332 18.714 ( -4.960 -8.590 0.000) 9.919 19.648 ( 1.612 2.792 0.000) 3.224 19.951 ( -5.001 -8.661 0.000) 10.001 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -1.679 4.757 0.000) 5.044 1.856 ( -2.341 7.615 0.000) 7.967 2.134 ( 1.048 -7.632 0.000) 7.703 2.229 ( 1.043 -9.953 0.000) 10.007 2.996 ( 0.439 0.157 0.000) 0.466 3.275 ( -1.703 -8.593 0.000) 8.761 5.973 ( 0.332 -0.485 0.000) 0.588 6.005 ( -1.044 -3.830 0.000) 3.970 9.394 ( -2.323 46.844 0.000) 46.902 9.494 ( -4.545 47.968 0.000) 48.183 10.373 ( -8.117 -1.715 0.000) 8.296 10.880 ( -9.058 -4.380 0.000) 10.062 10.994 ( 12.175 -29.707 0.000) 32.105 11.233 ( 17.557 -27.305 0.000) 32.463 11.736 ( -0.149 3.523 0.000) 3.527 11.745 ( 0.780 2.368 0.000) 2.493 12.003 ( -0.490 2.839 0.000) 2.881 12.010 ( -0.273 2.336 0.000) 2.352 14.834 ( -1.309 1.118 0.000) 1.722 15.142 ( -2.466 0.756 0.000) 2.580 18.456 ( 3.260 1.423 0.000) 3.557 18.571 ( -3.234 -5.356 0.000) 6.257 19.709 ( 2.895 1.459 0.000) 3.242 19.810 ( -3.312 -4.907 0.000) 5.920 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -0.000 -0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.046 ( -0.058 -0.101 0.000) 0.116 2.046 ( 0.058 0.101 0.000) 0.116 2.997 ( -0.000 -0.000 0.000) 0.000 3.187 ( -0.000 -0.000 0.000) 0.000 5.968 ( -0.027 -0.047 0.000) 0.054 5.968 ( 0.027 0.047 0.000) 0.054 10.275 ( -19.524 -33.817 0.000) 39.048 10.275 ( 19.524 33.817 0.000) 39.048 10.363 ( 0.000 0.000 0.000) 0.000 10.395 ( -20.264 -35.098 0.000) 40.528 10.395 ( 20.264 35.098 0.000) 40.528 10.975 ( 0.000 0.000 0.000) 0.000 11.771 ( -0.076 -0.132 0.000) 0.152 11.771 ( 0.076 0.132 0.000) 0.152 12.034 ( -0.123 -0.214 0.000) 0.247 12.034 ( 0.123 0.214 0.000) 0.247 14.849 ( -0.000 -0.000 0.000) 0.000 15.154 ( -0.000 -0.000 0.000) 0.000 18.493 ( -1.284 -2.224 0.000) 2.568 18.493 ( 1.284 2.224 0.000) 2.568 19.742 ( -1.086 -1.881 0.000) 2.172 19.742 ( 1.086 1.881 0.000) 2.172 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 0.000 0.000 20.485) 20.485 0.457 ( 0.000 0.000 20.485) 20.485 1.280 ( 0.000 0.000 -14.226) 14.226 1.280 ( 0.000 0.000 -14.226) 14.226 2.027 ( 0.000 -0.000 90.676) 90.676 3.274 ( -0.000 0.000 13.907) 13.907 3.274 ( 0.000 -0.000 13.907) 13.907 3.894 ( 0.000 0.000 -9.135) 9.135 3.894 ( 0.000 -0.000 -9.135) 9.135 5.792 ( 0.000 -0.000 -76.007) 76.007 9.060 ( 0.000 -0.000 53.112) 53.112 10.111 ( 0.000 -0.000 5.212) 5.212 10.111 ( 0.000 0.000 5.212) 5.212 10.479 ( 0.000 0.000 -8.582) 8.582 10.479 ( 0.000 0.000 -8.582) 8.582 10.782 ( 0.000 -0.000 -21.072) 21.072 11.742 ( -0.000 0.000 7.892) 7.892 11.742 ( 0.000 -0.000 7.892) 7.892 12.076 ( -0.000 0.000 -4.683) 4.683 12.076 ( 0.000 0.000 -4.683) 4.683 20.943 ( 0.000 -0.000 0.702) 0.702 20.979 ( 0.000 0.000 -0.588) 0.588 22.264 ( 0.000 -0.000 1.560) 1.560 22.351 ( 0.000 0.000 -1.549) 1.549 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 29.428 16.990 11.563) 35.894 1.217 ( 33.452 19.313 17.369) 42.352 1.609 ( 24.725 14.275 -14.456) 32.001 1.973 ( 43.684 25.221 -17.712) 53.461 2.188 ( 15.474 8.934 79.090) 81.083 3.287 ( 1.369 0.790 15.209) 15.291 3.320 ( 6.410 3.701 18.970) 20.363 3.933 ( 3.565 2.058 -9.257) 10.131 4.091 ( 16.900 9.757 -11.028) 22.415 5.822 ( 2.806 1.620 -74.851) 74.921 8.940 ( -8.250 -4.763 47.246) 48.197 10.004 ( -11.857 -6.846 -3.593) 14.155 10.129 ( 1.585 0.915 5.174) 5.489 10.497 ( 1.527 0.882 -8.621) 8.799 10.798 ( 51.006 29.448 16.197) 61.083 11.667 ( 0.293 0.169 2.438) 2.461 11.725 ( -1.399 -0.808 7.984) 8.146 12.061 ( -1.245 -0.719 -4.698) 4.913 12.073 ( 0.440 0.254 -3.340) 3.379 13.310 ( 104.270 60.200 -111.800) 164.303 20.589 ( -34.315 -19.812 13.571) 41.884 20.718 ( -21.456 -12.388 -0.687) 24.785 21.462 ( -30.311 -17.500 44.675) 56.753 22.250 ( -8.014 -4.627 -4.932) 10.487 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 26.286 15.176 8.822) 31.608 1.668 ( 10.003 5.775 37.937) 39.657 2.242 ( 26.667 15.396 -17.772) 35.553 2.614 ( 11.923 6.884 23.052) 26.850 2.634 ( 10.762 6.214 4.000) 13.055 3.363 ( 6.334 3.657 19.312) 20.650 3.837 ( 39.015 22.526 16.819) 48.088 4.069 ( 8.400 4.850 -9.363) 13.482 4.783 ( 43.728 25.247 -8.420) 51.190 5.951 ( 9.564 5.522 -68.386) 69.272 8.706 ( -11.979 -6.916 42.941) 45.113 9.695 ( -15.848 -9.150 -5.093) 18.996 10.184 ( 3.073 1.774 5.099) 6.212 10.550 ( 3.089 1.784 -8.782) 9.479 11.581 ( -0.480 -0.277 6.137) 6.162 11.679 ( -2.573 -1.485 8.220) 8.740 11.883 ( 9.714 5.608 -5.604) 12.539 12.018 ( -2.478 -1.431 -4.689) 5.493 12.390 ( 47.479 27.412 26.608) 60.940 14.965 ( 45.409 26.217 -86.688) 101.312 19.782 ( -27.910 -16.114 22.722) 39.432 20.081 ( -31.118 -17.966 -1.121) 35.950 21.076 ( -11.405 -6.584 29.344) 32.164 22.017 ( -11.686 -6.747 -9.069) 16.258 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 5.689 3.284 31.823) 32.494 2.110 ( 17.817 10.287 7.634) 21.945 2.568 ( -8.119 -4.687 -8.943) 12.956 2.706 ( 11.945 6.897 -17.681) 22.425 2.813 ( 2.885 1.666 35.539) 35.695 3.658 ( 20.034 11.567 19.293) 30.123 4.331 ( 14.280 8.245 -8.745) 18.665 4.683 ( 26.682 15.405 -13.008) 33.443 5.995 ( 57.144 32.992 -5.554) 66.217 6.354 ( 26.521 15.312 -40.796) 51.011 8.414 ( -11.558 -6.673 36.787) 39.133 9.266 ( -20.884 -12.057 -4.961) 24.620 10.268 ( 4.053 2.340 5.024) 6.867 10.635 ( 4.091 2.362 -9.100) 10.253 11.516 ( -3.677 -2.123 5.913) 7.279 11.611 ( -3.166 -1.828 8.536) 9.286 11.881 ( -3.327 -1.921 -7.815) 8.708 11.950 ( -3.228 -1.864 -4.591) 5.914 13.611 ( 48.578 28.047 28.498) 62.918 15.677 ( 19.512 11.265 -51.920) 56.597 19.318 ( -14.337 -8.277 4.605) 17.183 19.387 ( -26.313 -15.192 0.320) 30.385 20.812 ( -11.865 -6.850 25.240) 28.718 21.720 ( -13.793 -7.963 -10.542) 19.100 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 2.398 1.385 13.137) 13.425 2.326 ( -12.131 -7.004 -5.363) 14.999 2.424 ( 9.762 5.636 5.980) 12.760 2.835 ( 0.315 0.182 39.316) 39.318 2.846 ( 2.072 1.196 -10.041) 10.322 4.219 ( 26.261 15.162 11.500) 32.430 4.715 ( 18.333 10.585 -7.163) 22.348 5.015 ( 4.424 2.554 -40.588) 40.908 6.882 ( 12.234 7.063 9.351) 16.941 7.357 ( 54.177 31.279 -9.109) 63.218 8.367 ( 13.215 7.629 14.869) 21.305 8.777 ( -17.655 -10.193 -2.396) 20.527 10.365 ( 4.215 2.434 4.907) 6.912 10.731 ( 4.005 2.312 -9.468) 10.537 11.432 ( -3.234 -1.867 5.951) 7.026 11.538 ( -3.055 -1.764 8.914) 9.586 11.792 ( -3.833 -2.213 -7.114) 8.379 11.875 ( -3.141 -1.814 -4.445) 5.737 14.544 ( 31.764 18.339 22.234) 42.891 15.960 ( 6.061 3.499 -29.497) 30.316 18.854 ( -17.490 -10.098 2.608) 20.364 19.124 ( -5.188 -2.995 -9.535) 11.261 20.525 ( -12.755 -7.364 24.147) 28.284 21.384 ( -15.114 -8.726 -10.511) 20.373 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -4.221 -2.437 -2.632) 5.539 2.028 ( -13.193 -7.617 -3.329) 15.593 2.587 ( 4.788 2.764 4.224) 6.957 2.857 ( -0.552 -0.319 -5.561) 5.597 2.872 ( 3.280 1.894 41.619) 41.791 4.812 ( 24.307 14.034 6.842) 28.890 4.974 ( -7.169 -4.139 -46.624) 47.353 5.150 ( 18.724 10.810 -5.377) 22.279 6.784 ( -13.784 -7.958 33.401) 36.999 7.903 ( -17.003 -9.817 -15.706) 25.142 8.889 ( 45.893 26.496 7.488) 53.519 9.207 ( 42.906 24.772 -4.525) 49.750 10.459 ( 3.951 2.281 4.687) 6.541 10.816 ( 3.362 1.941 -9.725) 10.472 11.383 ( -0.484 -0.280 5.894) 5.921 11.471 ( -2.713 -1.567 9.328) 9.840 11.728 ( -1.133 -0.654 -6.491) 6.622 11.807 ( -2.833 -1.636 -4.328) 5.426 15.087 ( 15.579 8.994 15.686) 23.868 15.989 ( -3.070 -1.773 -16.371) 16.750 18.568 ( -7.615 -4.396 4.751) 9.994 19.053 ( -1.594 -0.920 -17.201) 17.299 20.233 ( -12.194 -7.040 23.473) 27.372 21.028 ( -15.529 -8.966 -9.775) 20.423 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -13.243 -7.646 -1.161) 15.336 1.783 ( -9.025 -5.211 -7.195) 12.664 2.665 ( 2.324 1.342 2.794) 3.874 2.834 ( -1.242 -0.717 -3.240) 3.544 2.977 ( 5.287 3.053 34.024) 34.568 4.700 ( -16.030 -9.255 -37.651) 41.955 5.326 ( 19.935 11.509 4.396) 23.435 5.559 ( 16.273 9.395 -3.923) 19.195 6.461 ( -12.065 -6.966 28.145) 31.404 7.368 ( -24.348 -14.057 -10.285) 29.936 9.981 ( 42.996 24.824 2.394) 49.705 10.200 ( 38.500 22.228 -5.029) 44.740 10.550 ( 3.985 2.301 4.355) 6.336 10.888 ( 2.912 1.681 -9.781) 10.342 11.411 ( -2.542 -1.467 9.594) 10.033 11.456 ( 8.790 5.075 5.961) 11.771 11.738 ( -3.268 -1.887 -4.157) 5.614 11.784 ( 7.442 4.296 -5.838) 10.389 15.282 ( 1.631 0.941 10.342) 10.512 15.830 ( -10.537 -6.084 -9.030) 15.152 18.477 ( -0.834 -0.482 5.668) 5.749 19.023 ( -1.517 -0.876 -18.773) 18.854 19.980 ( -9.244 -5.337 21.309) 23.833 20.675 ( -14.797 -8.543 -8.535) 19.099 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -11.822 -6.826 0.760) 13.672 1.562 ( -9.525 -5.499 -6.665) 12.861 2.705 ( 1.256 0.725 1.693) 2.230 2.804 ( -1.305 -0.754 -1.836) 2.375 3.090 ( 4.047 2.336 23.422) 23.884 4.279 ( -18.874 -10.897 -22.700) 31.468 5.724 ( 14.305 8.259 2.985) 16.785 5.889 ( 11.997 6.926 -2.878) 14.149 6.259 ( -5.466 -3.156 15.672) 16.895 6.849 ( -19.814 -11.439 -7.176) 23.978 10.647 ( 4.408 2.545 3.841) 6.377 10.736 ( 20.710 11.957 -0.228) 23.915 10.809 ( 13.688 7.903 -2.009) 15.933 10.946 ( 1.803 1.041 -8.926) 9.166 11.359 ( -1.578 -0.911 8.810) 8.996 11.651 ( -4.303 -2.484 -3.676) 6.180 11.911 ( 30.125 17.393 4.122) 35.029 12.156 ( 25.425 14.679 -4.486) 29.699 15.185 ( -9.404 -5.429 6.488) 12.649 15.507 ( -17.144 -9.898 -4.932) 20.402 18.505 ( 2.842 1.641 5.240) 6.183 18.964 ( -3.771 -2.177 -14.136) 14.791 19.825 ( -3.819 -2.205 15.168) 15.796 20.353 ( -12.761 -7.368 -6.728) 16.198 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -7.447 -4.299 2.135) 8.860 1.372 ( -6.285 -3.629 -5.726) 9.244 2.729 ( 0.896 0.518 0.814) 1.317 2.776 ( -1.119 -0.646 -0.851) 1.547 3.156 ( 1.707 0.985 15.379) 15.505 3.898 ( -12.673 -7.317 -12.077) 18.973 5.979 ( 7.549 4.359 2.207) 8.992 6.104 ( 6.404 3.698 -2.236) 7.726 6.198 ( 0.040 0.023 6.326) 6.326 6.472 ( -12.623 -7.288 -3.612) 15.016 10.752 ( 4.489 2.592 2.884) 5.932 10.955 ( -1.250 -0.722 -5.050) 5.253 10.961 ( 3.144 1.815 0.291) 3.642 11.024 ( 5.752 3.321 -1.970) 6.928 11.357 ( 1.658 0.957 4.765) 5.135 11.542 ( -4.966 -2.867 -2.530) 6.267 12.643 ( 28.566 16.493 3.050) 33.126 12.839 ( 29.060 16.778 -3.772) 33.767 14.893 ( -14.053 -8.113 3.845) 16.676 15.067 ( -19.344 -11.168 -2.364) 22.461 18.594 ( 4.597 2.654 3.437) 6.324 18.853 ( -5.467 -3.156 -6.365) 8.965 19.803 ( 1.594 0.921 6.783) 7.028 20.093 ( -9.546 -5.511 -4.152) 11.779 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 0.000 2.700) 2.700 1.295 ( 0.000 0.000 -5.421) 5.421 2.745 ( 0.000 0.000 0.190) 0.190 2.756 ( 0.000 0.000 -0.201) 0.201 3.175 ( 0.000 0.000 12.388) 12.388 3.744 ( 0.000 0.000 -8.488) 8.488 6.067 ( 0.000 0.000 1.954) 1.954 6.179 ( 0.000 0.000 -2.017) 2.017 6.255 ( 0.000 0.000 0.919) 0.919 6.270 ( -0.000 -0.000 0.262) 0.262 10.825 ( 0.000 0.000 1.691) 1.691 10.917 ( 0.000 0.000 -1.595) 1.595 10.993 ( 0.000 0.000 0.911) 0.911 11.085 ( 0.000 0.000 -2.514) 2.514 11.430 ( 0.000 0.000 0.008) 0.008 11.431 ( -0.000 -0.000 -0.030) 0.030 13.025 ( 0.000 0.000 3.415) 3.415 13.246 ( 0.000 0.000 -4.346) 4.346 14.684 ( 0.000 0.000 2.563) 2.563 14.781 ( 0.000 0.000 -0.914) 0.914 18.690 ( 0.000 0.000 0.752) 0.752 18.746 ( 0.000 0.000 -1.234) 1.234 19.862 ( 0.000 0.000 1.580) 1.580 19.943 ( -0.000 -0.000 -1.320) 1.320 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 16.756 29.022 9.202) 34.752 1.592 ( 7.679 13.301 34.621) 37.875 2.089 ( 16.906 29.282 -16.666) 37.696 2.513 ( 10.964 18.990 52.956) 57.316 2.543 ( 10.697 18.529 -21.576) 30.385 3.333 ( 2.703 4.682 18.172) 18.959 3.607 ( 17.672 30.609 21.564) 41.403 4.027 ( 4.383 7.591 -9.385) 12.842 4.526 ( 20.564 35.618 -9.509) 42.213 5.899 ( 3.926 6.801 -71.227) 71.659 8.773 ( -6.597 -11.427 43.890) 45.830 9.767 ( -8.920 -15.449 -4.252) 18.339 10.193 ( 2.407 4.168 4.307) 6.459 10.538 ( 1.835 3.179 -8.576) 9.329 11.586 ( 10.240 17.736 10.462) 22.998 11.640 ( -1.342 -2.325 4.466) 5.211 11.804 ( 11.914 20.636 6.733) 24.762 12.025 ( -1.259 -2.181 -4.642) 5.281 12.166 ( 11.563 20.028 12.117) 26.108 14.646 ( 32.803 56.817 -97.427) 117.457 19.971 ( -18.969 -32.855 25.565) 45.747 20.270 ( -17.379 -30.101 -1.081) 34.774 21.149 ( -7.185 -12.444 31.972) 35.052 22.087 ( -6.327 -10.958 -8.238) 15.099 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 5.190 5.528 36.022) 36.811 1.981 ( 14.877 20.338 8.104) 26.469 2.609 ( 11.359 15.944 -18.710) 27.079 2.626 ( -2.971 -3.276 -11.839) 12.638 2.778 ( 4.777 5.566 36.740) 37.465 3.542 ( 11.539 16.499 20.833) 28.972 4.246 ( 9.382 13.428 -9.137) 18.757 4.406 ( 27.593 29.562 0.057) 40.439 5.506 ( 42.100 45.546 -6.123) 62.325 6.154 ( 14.728 15.946 -54.731) 58.879 8.504 ( -9.572 -12.397 39.436) 42.432 9.396 ( -13.572 -19.407 -4.589) 24.122 10.283 ( 1.562 6.890 4.305) 8.273 10.620 ( 2.703 4.974 -8.631) 10.321 11.564 ( -3.871 -1.765 5.526) 6.974 11.620 ( -0.779 -3.298 7.833) 8.535 11.922 ( -2.656 -0.925 -7.286) 7.810 11.976 ( -1.897 -2.325 -4.493) 5.403 13.173 ( 40.831 44.908 30.161) 67.776 15.481 ( 20.161 22.365 -63.020) 69.844 19.447 ( -13.308 -15.257 11.295) 23.183 19.617 ( -22.540 -26.366 -0.501) 34.691 20.906 ( -8.643 -10.110 26.102) 29.296 21.830 ( -9.936 -11.532 -10.268) 18.362 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 3.629 3.309 21.272) 21.832 2.346 ( 8.955 11.461 6.565) 15.957 2.439 ( -9.270 -8.066 -6.725) 14.008 2.811 ( 2.181 1.636 4.257) 5.056 2.849 ( 0.894 2.633 20.576) 20.763 4.056 ( 18.958 28.083 13.670) 36.536 4.605 ( 12.691 19.000 -8.315) 24.315 4.935 ( 10.720 9.048 -30.917) 33.950 6.676 ( 25.467 22.726 -9.145) 35.337 6.805 ( 46.346 37.481 -9.568) 60.368 8.292 ( -0.019 -2.484 25.995) 26.114 8.924 ( -16.474 -20.841 -3.609) 26.809 10.383 ( 1.115 8.173 4.428) 9.362 10.723 ( 2.523 6.152 -8.946) 11.147 11.473 ( -3.898 -2.324 5.581) 7.193 11.565 ( -2.042 -2.206 8.288) 8.816 11.838 ( -4.225 -2.687 -6.666) 8.338 11.915 ( -2.794 -1.299 -4.319) 5.305 14.197 ( 33.170 28.494 25.118) 50.428 15.872 ( 9.326 7.422 -37.334) 39.191 19.028 ( -17.987 -17.919 1.736) 25.449 19.181 ( -6.399 -6.435 -4.721) 10.230 20.638 ( -10.354 -10.282 24.453) 28.476 21.519 ( -12.194 -11.925 -10.649) 20.107 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -0.900 0.036 2.800) 2.942 2.167 ( -11.870 -8.669 -4.088) 15.256 2.540 ( 4.695 4.938 4.874) 8.377 2.830 ( 1.239 -0.724 17.898) 17.955 2.875 ( 0.134 1.540 16.770) 16.841 4.674 ( 17.484 29.289 7.289) 34.880 4.966 ( 4.361 3.300 -30.679) 31.163 5.113 ( 6.938 18.464 -20.206) 28.237 6.882 ( -5.906 -6.839 28.251) 29.661 7.899 ( 20.407 13.230 -17.491) 29.957 8.515 ( 14.279 7.393 9.955) 18.911 8.775 ( 31.304 19.291 -1.860) 36.818 10.482 ( 0.618 8.402 4.432) 9.519 10.822 ( 1.492 6.528 -9.321) 11.477 11.393 ( -2.438 -2.132 5.499) 6.382 11.511 ( -2.409 -0.645 8.495) 8.853 11.741 ( -3.182 -2.854 -5.767) 7.178 11.859 ( -3.050 0.265 -4.255) 5.242 14.878 ( 20.790 14.149 18.531) 31.238 15.990 ( 1.072 -0.724 -21.384) 21.423 18.649 ( -9.639 -9.816 4.243) 14.397 19.070 ( -2.211 -2.314 -14.860) 15.201 20.349 ( -10.903 -9.961 23.835) 28.039 21.175 ( -13.419 -11.982 -10.164) 20.663 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -10.853 -6.100 -3.050) 12.818 1.887 ( -9.052 -5.312 -5.356) 11.783 2.631 ( 2.798 1.174 3.418) 4.571 2.826 ( 0.101 -2.595 -2.031) 3.297 2.932 ( 3.633 3.654 35.964) 36.331 4.817 ( -9.537 -10.695 -41.062) 43.490 5.252 ( 12.949 28.794 4.745) 31.927 5.524 ( 9.375 25.642 -5.483) 27.848 6.594 ( -12.367 -9.711 31.797) 35.473 7.601 ( -20.947 -18.424 -11.677) 30.242 9.469 ( 46.403 29.858 3.654) 55.300 9.728 ( 42.124 26.252 -5.131) 49.899 10.576 ( 0.698 8.791 4.139) 9.742 10.905 ( 0.540 6.536 -9.534) 11.572 11.365 ( 1.985 -1.113 5.841) 6.269 11.473 ( -2.140 1.396 8.480) 8.857 11.692 ( 0.958 -2.211 -4.785) 5.358 11.818 ( -2.684 2.268 -4.434) 5.658 15.212 ( 8.209 3.187 12.661) 15.422 15.911 ( -5.983 -6.079 -12.085) 14.792 18.482 ( -2.292 -3.885 5.693) 7.263 19.030 ( -0.865 -1.458 -18.940) 19.015 20.076 ( -9.524 -8.348 22.630) 25.932 20.822 ( -13.547 -11.456 -9.148) 19.961 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -12.887 -6.366 -0.047) 14.374 1.684 ( -9.887 -4.385 -7.117) 12.948 2.673 ( 2.136 -0.841 2.053) 3.080 2.795 ( -0.107 -3.280 -2.187) 3.943 3.043 ( 4.354 3.175 27.717) 28.236 4.453 ( -15.955 -14.941 -28.533) 35.943 5.709 ( 7.767 25.378 3.818) 26.813 5.905 ( 5.322 23.725 -3.671) 24.590 6.347 ( -8.029 -2.554 20.537) 22.198 7.065 ( -19.961 -15.146 -8.311) 26.399 10.426 ( 31.594 18.733 0.695) 36.737 10.503 ( 17.879 6.799 0.010) 19.128 10.747 ( 8.199 17.250 -0.193) 19.100 10.975 ( 0.018 6.608 -9.159) 11.294 11.415 ( -1.209 3.183 8.803) 9.439 11.585 ( 18.586 6.770 5.231) 20.461 11.700 ( -0.969 -0.507 -2.788) 2.995 11.903 ( 13.031 6.348 -5.283) 15.428 15.243 ( -3.200 -4.631 8.193) 9.940 15.667 ( -12.683 -10.048 -6.793) 17.549 18.466 ( 2.264 -0.529 5.788) 6.237 18.988 ( -2.054 -2.749 -17.015) 17.357 19.872 ( -5.615 -5.060 18.469) 19.956 20.485 ( -12.425 -10.161 -7.621) 17.768 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -10.685 -3.581 1.543) 11.374 1.477 ( -9.101 -2.758 -6.023) 11.256 2.695 ( 2.103 -1.925 1.057) 3.041 2.761 ( 0.235 -3.594 -1.255) 3.814 3.129 ( 2.696 1.336 18.276) 18.522 4.031 ( -14.311 -13.394 -15.710) 25.119 6.003 ( 2.175 14.212 4.088) 14.947 6.154 ( 0.739 13.905 -0.935) 13.956 6.292 ( -4.656 14.840 6.371) 16.807 6.642 ( -15.193 -6.922 -4.843) 17.384 10.665 ( 5.445 -1.118 3.717) 6.686 10.875 ( 10.632 2.466 -3.229) 11.381 10.968 ( 0.021 8.085 -1.199) 8.173 11.049 ( -0.373 8.125 -5.690) 9.927 11.426 ( -2.892 7.732 6.913) 10.768 11.637 ( -5.548 1.743 -2.164) 6.205 12.223 ( 35.370 12.506 3.193) 37.651 12.428 ( 32.807 11.185 -3.957) 34.886 15.037 ( -11.611 -8.738 5.066) 15.389 15.282 ( -18.075 -11.986 -3.650) 21.993 18.532 ( 4.626 1.042 4.547) 6.569 18.898 ( -4.061 -4.440 -9.988) 11.660 19.790 ( -0.311 -1.224 10.557) 10.632 20.196 ( -10.082 -8.136 -5.449) 14.054 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -5.399 0.636 2.528) 5.996 1.341 ( -4.670 0.666 -5.369) 7.147 2.711 ( 2.413 -2.425 0.283) 3.433 2.732 ( 0.658 -3.597 -0.447) 3.684 3.165 ( 0.999 -0.180 12.636) 12.676 3.751 ( -4.753 -7.089 -8.942) 12.361 6.092 ( 0.931 2.227 3.049) 3.889 6.230 ( -1.265 2.217 -1.552) 2.987 6.389 ( -8.242 21.216 0.417) 22.764 6.433 ( -11.285 11.845 -0.381) 16.364 10.724 ( 4.967 -5.264 3.791) 8.171 10.959 ( 0.115 0.848 -4.784) 4.860 11.031 ( 1.405 2.903 -0.600) 3.281 11.082 ( -3.406 5.648 -2.307) 6.987 11.475 ( -1.611 9.435 2.788) 9.969 11.553 ( -7.237 4.151 -0.343) 8.350 12.836 ( 21.483 1.595 3.128) 21.768 13.041 ( 23.098 1.822 -4.040) 23.519 14.749 ( -9.463 -5.157 3.047) 11.199 14.877 ( -13.365 -6.402 -1.552) 14.900 18.637 ( 5.580 1.588 1.948) 6.120 18.773 ( -4.436 -4.784 -2.985) 7.175 19.826 ( 3.737 1.325 3.212) 5.103 19.981 ( -6.382 -5.514 -2.409) 8.772 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 2.787 4.828 24.126) 24.762 2.330 ( 7.843 13.584 6.700) 17.056 2.480 ( -5.603 -9.704 -7.520) 13.495 2.801 ( 1.497 2.592 3.241) 4.412 2.856 ( 1.661 2.877 20.569) 20.835 4.049 ( 18.498 32.040 14.091) 39.589 4.600 ( 12.159 21.060 -9.230) 26.011 4.875 ( 9.208 15.950 -24.960) 31.019 6.538 ( 32.121 55.635 -5.383) 64.467 6.593 ( 14.346 24.849 -21.266) 35.715 8.282 ( -3.540 -6.131 28.972) 29.825 8.955 ( -13.774 -23.857 -3.563) 27.778 10.426 ( 4.040 6.997 3.885) 8.965 10.737 ( 3.698 6.406 -8.481) 11.254 11.503 ( -2.309 -4.000 4.967) 6.783 11.567 ( -1.153 -1.997 7.868) 8.199 11.867 ( -2.397 -4.152 -6.021) 7.696 11.935 ( -1.058 -1.832 -4.090) 4.605 14.038 ( 22.707 39.329 26.311) 52.485 15.822 ( 6.741 11.676 -40.760) 42.932 19.098 ( -13.806 -23.912 1.543) 27.654 19.205 ( -5.127 -8.879 -2.781) 10.623 20.677 ( -7.289 -12.625 24.602) 28.597 21.565 ( -8.468 -14.666 -10.677) 20.020 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 0.923 1.697 7.199) 7.454 2.253 ( -8.617 -10.278 -4.811) 14.249 2.523 ( 3.719 5.907 4.914) 8.537 2.809 ( 0.076 -1.085 14.099) 14.141 2.887 ( 0.183 1.097 19.064) 19.097 4.726 ( 17.319 36.679 7.578) 41.264 4.935 ( 3.934 4.401 -32.620) 33.149 5.179 ( 11.115 24.186 -15.584) 30.844 6.880 ( -0.001 -1.553 20.716) 20.774 7.638 ( 32.911 38.156 -11.474) 51.679 8.452 ( 5.909 9.518 4.980) 12.260 8.533 ( 6.024 -2.373 1.615) 6.673 10.555 ( 1.900 8.264 3.943) 9.351 10.863 ( 2.622 7.332 -8.683) 11.663 11.421 ( -2.956 -2.730 4.549) 6.073 11.532 ( -1.156 -1.268 7.019) 7.226 11.775 ( -3.433 -3.250 -4.178) 6.309 11.902 ( -1.532 -0.150 -3.720) 4.026 14.702 ( 18.290 21.169 20.427) 34.640 15.960 ( 2.041 1.251 -25.064) 25.178 18.698 ( -9.710 -14.203 4.178) 17.705 19.081 ( -2.453 -3.598 -13.248) 13.945 20.409 ( -8.825 -12.296 24.011) 28.383 21.251 ( -10.635 -14.603 -10.356) 20.823 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -4.394 -2.277 -4.420) 6.636 1.988 ( -10.067 -8.828 -2.993) 13.720 2.600 ( 1.827 0.915 3.595) 4.135 2.791 ( 0.124 -3.184 1.704) 3.613 2.919 ( 1.971 2.968 33.461) 33.650 4.848 ( -6.395 -9.565 -41.355) 42.926 5.383 ( 12.787 37.594 4.990) 40.021 5.669 ( 9.723 31.841 -5.977) 33.824 6.687 ( -9.547 -9.729 31.503) 34.325 7.728 ( -15.813 -19.584 -13.039) 28.348 9.022 ( 40.665 35.148 5.228) 54.003 9.318 ( 36.694 31.404 -5.055) 48.561 10.657 ( 0.717 7.993 4.104) 9.013 10.969 ( 1.032 7.336 -8.965) 11.630 11.358 ( -1.797 -0.822 4.090) 4.542 11.500 ( -1.013 -1.104 4.945) 5.167 11.700 ( -2.608 -0.375 -1.158) 2.878 11.880 ( -1.847 1.687 -3.471) 4.278 15.092 ( 10.464 7.068 14.635) 19.330 15.928 ( -3.077 -5.438 -15.142) 16.380 18.480 ( -3.621 -6.696 6.021) 9.706 19.029 ( -0.992 -1.984 -18.597) 18.728 20.138 ( -8.633 -10.764 23.213) 27.004 20.913 ( -11.602 -14.000 -9.515) 20.521 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -11.659 -6.599 -0.761) 13.418 1.803 ( -8.033 -3.576 -7.298) 11.427 2.622 ( 1.749 -2.250 2.261) 3.637 2.751 ( 0.105 -4.921 -1.900) 5.276 3.007 ( 3.645 3.529 30.231) 30.654 4.541 ( -12.824 -16.642 -31.718) 38.045 5.905 ( 5.089 32.312 5.015) 33.092 6.088 ( 4.243 23.890 -0.879) 24.280 6.505 ( -6.931 8.817 18.890) 21.969 7.235 ( -17.577 -15.869 -8.594) 25.192 10.048 ( 37.216 27.367 1.570) 46.222 10.219 ( 29.794 21.582 -3.575) 36.962 10.779 ( 5.876 10.759 2.494) 12.510 11.051 ( 0.269 7.269 -8.911) 11.503 11.368 ( 4.078 1.859 4.339) 6.238 11.491 ( 1.725 -0.322 4.158) 4.513 11.685 ( -0.215 2.513 0.820) 2.652 11.876 ( -0.915 3.234 -3.632) 4.948 15.215 ( 1.600 -2.628 9.907) 10.373 15.750 ( -8.541 -9.791 -9.056) 15.837 18.420 ( 1.243 -2.231 6.452) 6.939 18.987 ( -1.369 -3.038 -18.559) 18.856 19.913 ( -6.201 -7.516 20.319) 22.535 20.578 ( -11.322 -12.632 -8.195) 18.840 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -11.191 -3.333 0.958) 11.716 1.617 ( -9.440 -2.047 -6.338) 11.553 2.623 ( 2.340 -4.324 1.191) 5.059 2.703 ( 0.729 -5.816 -1.624) 6.082 3.094 ( 2.947 1.723 20.803) 21.081 4.121 ( -14.031 -17.631 -18.638) 29.242 6.088 ( -1.320 2.591 8.886) 9.350 6.314 ( -1.373 14.847 -0.482) 14.918 6.665 ( -6.139 36.280 2.200) 36.862 6.884 ( -13.883 6.163 -4.029) 15.715 10.569 ( 4.605 0.623 3.472) 5.801 10.708 ( 15.121 9.339 -2.074) 17.893 11.085 ( 1.994 14.516 -3.273) 15.014 11.138 ( 1.108 9.452 -7.658) 12.215 11.549 ( 1.547 9.426 7.478) 12.131 11.704 ( 21.193 5.752 1.100) 21.987 11.744 ( 9.412 4.061 3.350) 10.784 12.013 ( 18.840 3.936 -4.944) 19.871 15.112 ( -6.713 -7.833 6.449) 12.166 15.442 ( -14.004 -11.751 -5.294) 19.032 18.459 ( 4.118 -0.181 5.511) 6.882 18.909 ( -2.952 -5.144 -13.032) 14.319 19.787 ( -1.900 -3.312 13.632) 14.156 20.276 ( -9.812 -10.459 -6.327) 15.675 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -8.466 0.984 2.168) 8.794 1.460 ( -7.557 1.229 -5.307) 9.316 2.620 ( 3.175 -5.731 0.560) 6.576 2.664 ( 1.641 -5.908 -1.082) 6.226 3.139 ( 1.570 -0.331 13.280) 13.377 3.762 ( -8.077 -13.011 -9.911) 18.242 6.077 ( 0.578 -1.132 4.686) 4.855 6.269 ( -4.661 -5.242 -2.270) 7.373 6.884 ( -12.881 37.569 -0.008) 39.716 6.895 ( -13.406 34.590 0.010) 37.097 10.599 ( 2.950 -4.860 4.932) 7.526 10.877 ( 4.426 -1.698 -4.883) 6.805 11.156 ( -4.044 10.250 -2.861) 11.384 11.212 ( -3.072 7.847 -4.866) 9.731 11.632 ( -3.168 11.521 5.340) 13.088 11.726 ( -5.679 6.760 1.277) 8.921 12.365 ( 32.585 0.552 2.650) 32.698 12.550 ( 32.326 -0.367 -3.888) 32.561 14.870 ( -10.591 -6.903 4.093) 13.288 15.064 ( -15.757 -8.624 -2.852) 18.188 18.547 ( 5.687 0.497 3.356) 6.622 18.790 ( -3.870 -6.088 -5.708) 9.199 19.777 ( 2.435 -0.162 5.874) 6.361 20.035 ( -7.317 -7.774 -3.746) 11.314 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -3.063 5.305 2.628) 6.666 1.398 ( -2.825 4.893 -4.962) 7.519 2.619 ( 3.767 -6.525 0.353) 7.543 2.647 ( 2.886 -4.999 -0.839) 5.833 3.150 ( 0.744 -1.289 10.465) 10.571 3.621 ( 3.309 -5.731 -6.993) 9.628 6.086 ( 0.994 -1.722 2.291) 3.033 6.183 ( 1.708 -2.958 -1.126) 3.596 6.955 ( -20.042 34.713 0.442) 40.086 6.971 ( -20.363 35.269 -0.220) 40.726 10.598 ( 3.656 -6.333 5.220) 8.985 10.901 ( 2.554 -4.424 -5.487) 7.496 11.173 ( -5.349 9.265 -2.601) 11.011 11.220 ( -4.193 7.262 -4.125) 9.345 11.682 ( -5.608 9.713 3.100) 11.636 11.689 ( -5.330 9.232 2.813) 11.025 12.682 ( 9.608 -16.642 2.788) 19.418 12.875 ( 10.438 -18.078 -4.026) 21.260 14.716 ( -1.038 1.798 3.072) 3.707 14.849 ( -1.972 3.416 -1.702) 4.296 18.651 ( 1.047 -1.813 0.213) 2.105 18.674 ( 1.901 -3.292 -0.607) 3.849 19.844 ( 0.500 -0.866 0.866) 1.322 19.887 ( 1.466 -2.539 -0.685) 3.011 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -1.188 -2.057 -3.753) 4.442 2.035 ( -6.527 -11.306 -2.975) 13.389 2.588 ( 0.574 0.994 3.340) 3.532 2.772 ( -1.499 -2.596 2.917) 4.183 2.918 ( 1.452 2.515 32.655) 32.784 4.856 ( -5.446 -9.433 -41.724) 43.122 5.476 ( 20.955 36.296 5.166) 42.228 5.753 ( 16.590 28.736 -4.830) 33.531 6.724 ( -5.507 -9.539 30.126) 32.076 7.765 ( -11.337 -19.637 -13.920) 26.606 8.833 ( 24.997 43.295 6.252) 50.382 9.146 ( 22.867 39.607 -4.930) 45.999 10.692 ( 2.924 5.065 4.241) 7.224 10.998 ( 3.310 5.732 -8.636) 10.881 11.378 ( -0.727 -1.259 2.987) 3.322 11.502 ( -1.152 -1.994 3.222) 3.961 11.729 ( -0.502 -0.869 0.574) 1.156 11.906 ( 0.319 0.552 -2.881) 2.951 15.030 ( 6.621 11.468 15.459) 20.355 15.925 ( -2.688 -4.655 -16.495) 17.348 18.477 ( -4.423 -7.661 6.238) 10.824 19.027 ( -1.240 -2.147 -18.410) 18.576 20.159 ( -7.090 -12.281 23.385) 27.349 20.943 ( -9.176 -15.893 -9.640) 20.730 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -8.112 -8.289 -1.180) 11.658 1.878 ( -4.441 -3.732 -7.314) 9.336 2.579 ( -0.147 -2.745 2.271) 3.566 2.708 ( -1.344 -4.970 -1.494) 5.361 2.988 ( 2.668 3.650 31.345) 31.669 4.575 ( -10.859 -17.293 -33.028) 38.831 6.108 ( 6.052 25.041 6.484) 26.565 6.176 ( 8.767 16.139 5.539) 19.183 6.711 ( 3.645 20.886 11.607) 24.171 7.347 ( -12.394 -14.764 -8.420) 21.035 9.752 ( 31.331 36.531 2.266) 48.180 9.973 ( 27.792 33.124 -5.001) 43.526 10.763 ( 2.284 2.059 4.856) 5.747 11.088 ( 1.692 3.916 -8.600) 9.600 11.377 ( -0.201 2.780 1.348) 3.096 11.460 ( -0.475 -2.393 0.189) 2.447 11.741 ( -0.280 4.054 4.323) 5.933 11.922 ( -0.316 2.379 -2.053) 3.158 15.164 ( 2.208 0.372 11.072) 11.296 15.777 ( -6.035 -9.376 -10.777) 15.507 18.386 ( -0.431 -2.655 7.021) 7.519 18.981 ( -1.505 -3.039 -19.206) 19.503 19.935 ( -5.887 -9.092 21.118) 23.734 20.624 ( -9.714 -14.498 -8.483) 19.404 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -8.843 -4.179 0.524) 9.795 1.745 ( -7.025 -2.118 -6.703) 9.938 2.541 ( 0.800 -5.682 1.417) 5.910 2.633 ( -0.375 -6.744 -1.930) 7.025 3.065 ( 2.471 2.119 22.565) 22.798 4.168 ( -13.178 -19.988 -20.338) 31.414 6.117 ( -2.485 -2.785 11.142) 11.750 6.440 ( -2.593 2.964 -2.082) 4.455 7.127 ( 1.482 42.270 0.590) 42.300 7.213 ( -4.192 23.218 -1.879) 23.668 10.534 ( 11.752 14.108 0.801) 18.379 10.549 ( 13.411 17.041 0.469) 21.690 11.000 ( 24.077 11.444 -1.663) 26.711 11.171 ( 5.211 4.178 -8.284) 10.641 11.425 ( 3.551 1.996 1.165) 4.236 11.480 ( 6.371 1.127 1.605) 6.666 11.789 ( -0.766 7.116 4.957) 8.706 11.943 ( -0.373 3.388 -1.700) 3.809 15.125 ( -3.120 -5.860 7.655) 10.133 15.533 ( -9.877 -11.276 -6.910) 16.507 18.394 ( 2.655 -0.383 6.346) 6.890 18.904 ( -2.644 -5.309 -14.971) 16.103 19.788 ( -2.820 -4.791 15.510) 16.476 20.326 ( -8.974 -12.247 -6.841) 16.653 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -8.309 0.694 1.862) 8.543 1.610 ( -7.577 1.416 -5.392) 9.407 2.499 ( 2.363 -7.829 0.872) 8.224 2.566 ( 1.282 -7.727 -1.709) 8.017 3.108 ( 1.466 -0.281 14.049) 14.128 3.769 ( -10.013 -17.031 -10.766) 22.500 6.060 ( -0.730 -2.422 5.655) 6.195 6.286 ( -5.727 -9.170 -2.660) 11.134 7.496 ( -8.137 44.232 0.642) 44.979 7.522 ( -8.576 46.889 -0.421) 47.669 10.547 ( -1.806 -2.308 5.236) 6.000 10.819 ( 1.979 2.496 -4.514) 5.525 11.309 ( -0.313 9.059 -6.219) 10.993 11.334 ( -1.147 8.550 -5.894) 10.447 11.727 ( 16.301 3.930 5.563) 17.667 11.778 ( 25.143 1.390 4.273) 25.542 11.863 ( 1.554 8.489 3.699) 9.390 12.034 ( 15.580 -2.075 -4.448) 16.335 14.962 ( -7.524 -6.302 5.213) 11.113 15.228 ( -12.769 -8.815 -4.275) 16.094 18.458 ( 4.611 0.124 4.487) 6.435 18.789 ( -3.408 -6.623 -8.154) 11.044 19.741 ( 0.783 -1.412 8.184) 8.341 20.076 ( -7.206 -9.348 -4.647) 12.685 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -5.877 5.166 2.610) 8.249 1.526 ( -5.609 5.197 -4.641) 8.945 2.471 ( 4.054 -8.727 0.732) 9.651 2.528 ( 3.284 -7.651 -1.561) 8.471 3.118 ( 1.033 -1.650 9.040) 9.247 3.523 ( -1.420 -10.667 -6.008) 12.324 6.045 ( 1.240 -1.779 2.423) 3.252 6.140 ( -1.637 -5.944 -0.988) 6.244 7.717 ( -19.301 45.472 0.679) 49.403 7.746 ( -19.941 46.174 -0.410) 50.298 10.496 ( 0.926 -4.827 5.944) 7.713 10.827 ( 1.084 -2.769 -5.733) 6.458 11.354 ( -4.054 8.814 -5.428) 11.117 11.357 ( -3.450 6.566 -4.594) 8.724 11.850 ( -2.570 9.297 5.241) 10.978 11.878 ( -4.738 7.460 4.515) 9.924 12.220 ( 23.053 -14.509 1.896) 27.305 12.372 ( 24.534 -17.627 -3.992) 30.473 14.792 ( -6.029 -0.590 3.776) 7.138 14.973 ( -9.013 -0.303 -2.687) 9.410 18.551 ( 6.007 -0.138 1.647) 6.230 18.664 ( -3.321 -6.247 -2.403) 7.472 19.780 ( 4.200 0.344 2.303) 4.802 19.892 ( -4.868 -6.311 -1.749) 8.160 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -3.877 -6.716 0.358) 7.763 1.799 ( -2.311 -4.003 -6.917) 8.320 2.501 ( -2.719 -4.710 1.585) 5.665 2.599 ( -3.321 -5.752 -2.060) 6.953 3.054 ( 1.535 2.658 23.216) 23.418 4.182 ( -12.178 -21.092 -20.876) 32.078 6.124 ( -2.392 -4.143 11.715) 12.654 6.475 ( -1.562 -2.705 -2.590) 4.057 7.347 ( 20.288 35.141 0.009) 40.577 7.385 ( 12.612 21.845 -0.970) 25.243 10.449 ( 18.266 31.637 0.724) 36.538 10.615 ( 16.926 29.316 -4.374) 34.133 10.750 ( -0.877 -1.519 6.180) 6.424 11.117 ( -0.188 -0.325 -8.065) 8.073 11.428 ( -0.298 -0.517 -1.198) 1.339 11.455 ( 2.483 4.301 -1.430) 5.168 11.839 ( 3.034 5.256 5.687) 8.317 11.971 ( 1.371 2.374 -0.209) 2.749 15.120 ( -2.541 -4.401 8.157) 9.611 15.562 ( -6.810 -11.794 -7.626) 15.609 18.368 ( 0.337 0.584 6.708) 6.742 18.899 ( -2.961 -5.128 -15.629) 16.713 19.788 ( -3.079 -5.333 16.126) 17.262 20.342 ( -7.733 -13.394 -7.011) 16.981 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -4.498 -1.029 1.722) 4.925 1.725 ( -3.825 0.245 -5.643) 6.821 2.404 ( -1.069 -7.669 1.156) 7.829 2.485 ( -1.654 -7.828 -2.051) 8.259 3.088 ( 0.723 0.099 14.574) 14.592 3.770 ( -10.967 -18.984 -11.216) 24.626 6.053 ( -1.481 -2.853 6.005) 6.811 6.289 ( -6.229 -10.782 -2.709) 12.744 7.950 ( 9.088 42.257 1.305) 43.243 8.009 ( 8.849 44.246 -0.931) 45.132 10.629 ( -7.586 0.653 5.554) 9.425 10.889 ( -2.364 12.326 -3.295) 12.976 11.179 ( 24.731 2.661 -2.933) 25.046 11.224 ( 19.089 2.430 -4.261) 19.709 11.429 ( -0.074 1.066 -2.279) 2.517 11.543 ( 4.124 2.937 -2.567) 5.677 11.940 ( 1.134 7.247 5.731) 9.309 12.012 ( -0.122 3.520 1.704) 3.912 15.005 ( -4.346 -5.497 5.967) 9.204 15.320 ( -8.239 -9.457 -5.286) 13.611 18.401 ( 2.347 0.904 5.188) 5.766 18.781 ( -3.534 -6.608 -9.592) 12.173 19.722 ( -0.546 -1.889 9.489) 9.691 20.097 ( -6.612 -10.392 -5.092) 13.328 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -4.841 4.310 2.704) 7.023 1.675 ( -4.863 5.058 -4.581) 8.379 2.322 ( 1.860 -9.491 0.907) 9.714 2.395 ( 1.498 -9.245 -1.982) 9.573 3.087 ( 0.437 -1.649 8.297) 8.471 3.459 ( -5.216 -13.461 -5.558) 15.469 6.016 ( -0.071 -1.840 2.601) 3.187 6.115 ( -3.022 -7.102 -0.950) 7.777 8.444 ( -6.520 48.847 1.206) 49.295 8.498 ( -7.940 49.671 -0.797) 50.308 10.495 ( -5.753 -2.558 6.252) 8.873 10.837 ( -5.066 -0.209 -5.825) 7.723 11.432 ( 1.739 -2.092 -0.323) 2.739 11.461 ( 3.424 4.532 -6.644) 8.741 11.598 ( 21.326 -9.218 -3.472) 23.492 11.719 ( 21.504 -13.660 -0.934) 25.493 12.019 ( -0.335 6.510 5.247) 8.368 12.037 ( -1.501 4.887 3.616) 6.262 14.883 ( -4.950 -1.543 4.524) 6.881 15.112 ( -7.854 -2.656 -3.697) 9.078 18.462 ( 3.978 0.220 2.849) 4.898 18.656 ( -3.163 -6.254 -4.242) 8.192 19.725 ( 2.024 -0.262 3.992) 4.483 19.910 ( -4.798 -7.046 -2.762) 8.961 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -4.096 7.094 3.068) 8.747 1.659 ( -4.439 7.689 -4.186) 9.816 2.289 ( 5.170 -8.955 0.859) 10.376 2.361 ( 5.053 -8.752 -1.968) 10.296 3.081 ( 1.058 -1.832 6.025) 6.385 3.343 ( 4.095 -7.092 -3.728) 8.998 6.010 ( 0.902 -1.562 1.386) 2.274 6.049 ( 1.782 -3.087 -0.014) 3.564 8.643 ( -26.127 45.253 0.977) 52.262 8.686 ( -26.649 46.157 -0.622) 53.301 10.423 ( 1.176 -2.037 6.553) 6.962 10.783 ( 0.680 -1.177 -6.160) 6.308 11.435 ( 0.983 -1.703 -0.968) 2.191 11.501 ( -2.948 5.105 -6.996) 9.149 11.739 ( 12.124 -20.999 -2.546) 24.381 11.858 ( 16.593 -28.739 -1.328) 33.212 12.038 ( -2.735 4.737 4.200) 6.897 12.064 ( -2.238 3.876 5.271) 6.915 14.828 ( -1.845 3.196 3.994) 5.439 15.025 ( -2.527 4.377 -3.094) 5.926 18.529 ( 1.780 -3.083 0.402) 3.582 18.565 ( 1.266 -2.194 -0.866) 2.677 19.776 ( 1.383 -2.395 0.516) 2.813 19.798 ( 0.759 -1.314 -0.274) 1.542 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 0.844 1.461 2.835) 3.299 1.754 ( 1.423 2.464 -4.716) 5.508 2.250 ( -4.163 -7.211 0.964) 8.383 2.327 ( -4.397 -7.616 -2.077) 9.036 3.074 ( -0.673 -1.166 8.076) 8.188 3.436 ( -7.885 -13.658 -5.422) 16.677 6.008 ( -0.940 -1.629 2.606) 3.214 6.105 ( -4.080 -7.066 -0.882) 8.207 8.776 ( 22.285 38.599 1.675) 44.602 8.854 ( 22.411 38.816 -1.153) 44.836 10.592 ( -2.544 -4.407 6.703) 8.416 10.992 ( -2.058 -3.565 -7.682) 8.716 11.173 ( -3.885 -6.728 2.690) 8.221 11.178 ( 0.134 0.232 0.079) 0.279 11.512 ( 3.043 5.270 -7.698) 9.813 11.578 ( 0.618 1.071 -7.264) 7.368 12.063 ( 2.792 4.836 6.122) 8.286 12.080 ( 1.784 3.090 4.932) 6.087 14.919 ( -1.693 -2.933 4.836) 5.904 15.170 ( -3.117 -5.398 -4.122) 7.473 18.427 ( 0.979 1.696 3.287) 3.826 18.652 ( -3.478 -6.024 -4.964) 8.546 19.706 ( 0.107 0.185 4.641) 4.646 19.916 ( -4.341 -7.519 -3.097) 9.218 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -1.675 5.516 3.745) 6.875 1.807 ( -2.123 7.785 -4.189) 9.091 2.139 ( 1.021 -8.081 0.548) 8.164 2.202 ( 1.031 -9.843 -1.987) 10.095 3.053 ( 0.051 -1.484 4.489) 4.728 3.245 ( -1.425 -7.514 -2.665) 8.099 5.988 ( 0.103 -0.988 1.132) 1.506 6.011 ( -0.860 -3.338 0.310) 3.461 9.412 ( -2.709 47.029 1.528) 47.132 9.482 ( -4.310 47.792 -1.029) 47.997 10.453 ( -8.124 -1.520 6.788) 10.695 10.817 ( -9.212 -2.540 -5.689) 11.121 11.040 ( 12.718 -30.368 3.822) 33.145 11.197 ( 17.477 -29.067 -2.584) 34.015 11.588 ( 0.682 2.669 -8.459) 8.896 11.597 ( -0.225 1.808 -8.495) 8.688 12.123 ( -0.689 3.735 6.407) 7.448 12.131 ( -0.060 3.356 6.271) 7.113 14.885 ( -1.456 1.044 4.267) 4.628 15.102 ( -2.276 0.792 -3.508) 4.256 18.468 ( 2.411 0.519 1.130) 2.713 18.549 ( -2.142 -4.237 -1.764) 5.065 19.727 ( 1.834 0.381 1.485) 2.390 19.798 ( -2.516 -4.081 -1.079) 4.914 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -0.000 -0.000 4.742) 4.742 1.944 ( -0.000 -0.000 -5.826) 5.826 2.043 ( -0.041 -0.071 -0.202) 0.218 2.043 ( 0.041 0.071 -0.202) 0.218 3.037 ( -0.000 -0.000 3.172) 3.172 3.168 ( -0.000 -0.000 -1.729) 1.729 5.978 ( -0.019 -0.032 0.726) 0.727 5.978 ( 0.019 0.032 0.726) 0.727 10.269 ( -10.873 -18.833 -0.429) 21.751 10.269 ( 10.873 18.833 -0.429) 21.751 10.420 ( -11.383 -19.716 1.840) 22.840 10.420 ( 11.383 19.716 1.840) 22.840 10.448 ( 0.000 0.000 7.343) 7.343 10.880 ( 0.000 0.000 -8.043) 8.043 11.618 ( -0.068 -0.118 -8.432) 8.433 11.618 ( 0.068 0.118 -8.432) 8.433 12.163 ( -0.088 -0.153 6.697) 6.699 12.163 ( 0.088 0.153 6.697) 6.699 14.899 ( -0.000 -0.000 4.217) 4.217 15.114 ( -0.000 -0.000 -3.487) 3.487 18.490 ( -0.906 -1.568 -0.262) 1.830 18.490 ( 0.906 1.568 -0.262) 1.830 19.744 ( -0.765 -1.325 0.134) 1.536 19.744 ( 0.765 1.325 0.134) 1.536 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 0.000 -0.000 -19.169) 19.169 0.899 ( 0.000 -0.000 -19.169) 19.169 0.899 ( 0.000 0.000 19.169) 19.169 0.899 ( 0.000 0.000 19.169) 19.169 3.615 ( -0.000 -0.000 -15.243) 15.243 3.615 ( 0.000 0.000 -15.243) 15.243 3.615 ( 0.000 0.000 15.243) 15.243 3.615 ( 0.000 -0.000 15.243) 15.243 3.986 ( 0.000 0.000 -85.940) 85.940 3.986 ( 0.000 0.000 85.940) 85.940 10.103 ( 0.000 0.000 -39.803) 39.803 10.103 ( 0.000 0.000 39.803) 39.803 10.273 ( 0.000 0.000 -9.014) 9.014 10.273 ( -0.000 0.000 -9.014) 9.014 10.273 ( 0.000 -0.000 9.014) 9.014 10.273 ( 0.000 -0.000 9.014) 9.014 11.930 ( 0.000 -0.000 -8.155) 8.155 11.930 ( 0.000 0.000 -8.155) 8.155 11.930 ( 0.000 -0.000 8.155) 8.155 11.930 ( 0.000 -0.000 8.155) 8.155 20.962 ( 0.000 -0.000 -0.908) 0.908 20.962 ( -0.000 -0.000 0.908) 0.908 22.308 ( 0.000 0.000 -2.200) 2.200 22.308 ( 0.000 0.000 2.200) 2.200 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 25.249 14.578 -16.326) 33.415 1.253 ( 25.249 14.578 16.326) 33.415 1.574 ( 38.834 22.421 -17.243) 48.042 1.574 ( 38.834 22.421 17.243) 48.042 3.649 ( 3.080 1.778 -15.763) 16.159 3.649 ( 3.080 1.778 15.763) 16.159 3.716 ( 7.872 4.545 -7.859) 12.016 3.716 ( 7.872 4.545 7.859) 12.016 4.083 ( 10.947 6.320 -73.362) 74.443 4.083 ( 10.947 6.320 73.362) 74.443 9.731 ( -12.620 -7.286 -22.944) 27.181 9.731 ( -12.620 -7.286 22.944) 27.181 10.290 ( 1.518 0.876 -8.981) 9.151 10.290 ( 1.518 0.876 8.981) 9.151 11.396 ( 51.283 29.608 -34.110) 68.338 11.396 ( 51.283 29.608 34.110) 68.338 11.915 ( -1.283 -0.741 -8.197) 8.330 11.915 ( -1.283 -0.741 8.197) 8.330 12.050 ( 21.771 12.569 -8.707) 26.604 12.050 ( 21.771 12.569 8.707) 26.604 20.693 ( -22.707 -13.110 -1.746) 26.278 20.693 ( -22.707 -13.110 1.746) 26.278 22.055 ( -16.934 -9.777 -14.186) 24.157 22.055 ( -16.934 -9.777 14.186) 24.157 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 25.277 14.594 -15.201) 32.908 1.867 ( 25.277 14.594 15.201) 32.908 2.208 ( 13.702 7.911 -19.013) 24.734 2.208 ( 13.702 7.911 19.013) 24.734 3.774 ( 8.316 4.801 -16.729) 19.289 3.774 ( 8.316 4.801 16.729) 19.289 3.864 ( 3.850 2.223 -38.293) 38.551 3.864 ( 3.850 2.223 38.293) 38.551 4.707 ( 43.568 25.154 -19.520) 53.963 4.707 ( 43.568 25.154 19.520) 53.963 9.421 ( -15.189 -8.769 -21.432) 27.694 9.421 ( -15.189 -8.769 21.432) 27.694 10.343 ( 3.005 1.735 -8.933) 9.583 10.343 ( 3.005 1.735 8.933) 9.583 11.739 ( -0.349 -0.202 -7.325) 7.336 11.739 ( -0.349 -0.202 7.325) 7.336 11.871 ( -2.445 -1.412 -8.248) 8.718 11.871 ( -2.445 -1.412 8.248) 8.718 13.318 ( 61.020 35.230 -58.572) 91.625 13.318 ( 61.020 35.230 58.572) 91.625 20.028 ( -31.099 -17.955 -4.468) 36.187 20.028 ( -31.099 -17.955 4.468) 36.187 21.686 ( -14.492 -8.367 -21.632) 27.348 21.686 ( -14.492 -8.367 21.632) 27.348 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -2.642 -1.525 -14.595) 14.911 2.303 ( -2.642 -1.525 14.595) 14.911 2.351 ( 15.895 9.177 -13.868) 23.005 2.351 ( 15.895 9.177 13.868) 23.005 3.920 ( 1.353 0.781 -52.558) 52.581 3.920 ( 1.353 0.781 52.558) 52.581 4.055 ( 16.052 9.268 -15.806) 24.360 4.055 ( 16.052 9.268 15.806) 24.360 5.910 ( 56.138 32.411 -2.320) 64.864 5.910 ( 56.138 32.411 2.320) 64.864 9.024 ( -18.557 -10.714 -18.420) 28.257 9.024 ( -18.557 -10.714 18.420) 28.257 10.425 ( 3.972 2.293 -8.901) 10.013 10.425 ( 3.972 2.293 8.901) 10.013 11.687 ( -3.360 -1.940 -8.936) 9.742 11.687 ( -3.360 -1.940 8.936) 9.742 11.806 ( -3.088 -1.783 -8.197) 8.939 11.806 ( -3.088 -1.783 8.197) 8.939 14.492 ( 40.175 23.195 -49.676) 67.969 14.492 ( 40.175 23.195 49.676) 67.969 19.378 ( -23.729 -13.700 -1.350) 27.433 19.378 ( -23.729 -13.700 1.350) 27.433 21.364 ( -13.792 -7.963 -21.627) 26.858 21.364 ( -13.792 -7.963 21.627) 26.858 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( -8.294 -4.788 -8.682) 12.927 2.166 ( -8.294 -4.788 8.682) 12.927 2.609 ( 7.050 4.070 -10.248) 13.088 2.609 ( 7.050 4.070 10.248) 13.088 3.932 ( -0.323 -0.187 -53.610) 53.611 3.932 ( -0.323 -0.187 53.610) 53.611 4.495 ( 21.111 12.188 -12.120) 27.223 4.495 ( 21.111 12.188 12.120) 27.223 7.121 ( 42.416 24.489 -11.470) 50.303 7.121 ( 42.416 24.489 11.470) 50.303 8.653 ( -8.116 -4.686 -9.464) 13.318 8.653 ( -8.116 -4.686 9.464) 13.318 10.519 ( 4.017 2.319 -8.785) 9.935 10.519 ( 4.017 2.319 8.785) 9.935 11.605 ( -3.381 -1.952 -8.955) 9.769 11.605 ( -3.381 -1.952 8.955) 9.769 11.734 ( -2.990 -1.726 -8.067) 8.775 11.734 ( -2.990 -1.726 8.067) 8.775 15.202 ( 21.844 12.611 -35.076) 43.204 15.202 ( 21.844 12.611 35.076) 43.204 18.950 ( -13.444 -7.762 -6.075) 16.670 18.950 ( -13.444 -7.762 6.075) 16.670 21.040 ( -14.208 -8.203 -20.342) 26.133 21.040 ( -14.208 -8.203 20.342) 26.133 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( -10.481 -6.051 -3.440) 12.581 1.945 ( -10.481 -6.051 3.440) 12.581 2.713 ( 2.545 1.469 -6.720) 7.334 2.713 ( 2.545 1.469 6.720) 7.334 3.902 ( -2.295 -1.325 -49.220) 49.291 3.902 ( -2.295 -1.325 49.220) 49.291 4.991 ( 21.051 12.154 -8.442) 25.732 4.991 ( 21.051 12.154 8.442) 25.732 7.440 ( -11.998 -6.927 -25.651) 29.153 7.440 ( -11.998 -6.927 25.651) 29.153 9.067 ( 40.876 23.600 -7.795) 47.839 9.067 ( 40.876 23.600 7.795) 47.839 10.607 ( 3.592 2.074 -8.469) 9.430 10.607 ( 3.592 2.074 8.469) 9.430 11.551 ( -0.626 -0.361 -8.595) 8.625 11.551 ( -0.626 -0.362 8.595) 8.625 11.669 ( -2.693 -1.555 -7.935) 8.522 11.669 ( -2.693 -1.555 7.935) 8.522 15.533 ( 7.371 4.256 -22.633) 24.180 15.533 ( 7.371 4.256 22.633) 24.180 18.739 ( -5.318 -3.070 -10.913) 12.522 18.739 ( -5.318 -3.070 10.913) 12.522 20.711 ( -14.057 -8.116 -18.590) 24.680 20.711 ( -14.057 -8.116 18.590) 24.680 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -11.089 -6.402 -1.479) 12.889 1.693 ( -11.089 -6.402 1.479) 12.889 2.747 ( 0.688 0.397 -4.230) 4.304 2.747 ( 0.688 0.397 4.230) 4.304 3.822 ( -4.679 -2.702 -40.383) 40.743 3.822 ( -4.679 -2.702 40.383) 40.743 5.446 ( 17.932 10.353 -5.845) 21.515 5.446 ( 17.932 10.353 5.845) 21.515 7.019 ( -19.861 -11.467 -21.129) 31.183 7.019 ( -19.861 -11.467 21.129) 31.183 10.072 ( 40.291 23.262 -5.625) 46.863 10.072 ( 40.291 23.262 5.625) 46.863 10.688 ( 3.449 1.991 -7.927) 8.871 10.688 ( 3.449 1.991 7.927) 8.871 11.606 ( -2.891 -1.669 -7.657) 8.353 11.606 ( -2.891 -1.669 7.657) 8.353 11.621 ( 8.291 4.787 -8.168) 12.584 11.621 ( 8.291 4.787 8.168) 12.584 15.565 ( -4.203 -2.427 -13.808) 14.636 15.565 ( -4.203 -2.427 13.808) 14.636 18.676 ( -0.742 -0.428 -12.407) 12.436 18.676 ( -0.742 -0.428 12.407) 12.436 20.399 ( -12.634 -7.294 -16.110) 21.734 20.399 ( -12.634 -7.294 16.110) 21.734 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -10.051 -5.803 -3.531) 12.132 1.444 ( -10.051 -5.803 3.531) 12.132 2.753 ( 0.028 0.016 -2.489) 2.489 2.753 ( 0.028 0.016 2.489) 2.489 3.690 ( -6.425 -3.710 -28.668) 29.612 3.690 ( -6.425 -3.710 28.668) 29.612 5.808 ( 13.085 7.555 -4.138) 15.666 5.808 ( 13.085 7.555 4.138) 15.666 6.609 ( -14.757 -8.520 -14.244) 22.209 6.609 ( -14.757 -8.520 14.244) 22.209 10.756 ( 17.556 10.136 -2.082) 20.378 10.756 ( 17.556 10.136 2.082) 20.378 10.768 ( 3.431 1.981 -6.964) 8.013 10.768 ( 3.431 1.981 6.964) 8.013 11.534 ( -3.258 -1.881 -6.766) 7.742 11.534 ( -3.258 -1.881 6.766) 7.742 12.031 ( 27.494 15.873 -6.185) 32.344 12.031 ( 27.494 15.873 6.185) 32.344 15.357 ( -13.293 -7.675 -8.113) 17.361 15.357 ( -13.293 -7.675 8.113) 17.361 18.682 ( 0.901 0.520 -10.689) 10.739 18.682 ( 0.901 0.520 10.689) 10.739 20.139 ( -9.621 -5.555 -12.403) 16.651 20.139 ( -9.621 -5.555 12.403) 16.651 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -6.409 -3.700 -4.782) 8.811 1.248 ( -6.409 -3.700 4.782) 8.811 2.752 ( -0.094 -0.054 -1.177) 1.182 2.752 ( -0.094 -0.054 1.177) 1.182 3.549 ( -5.058 -2.920 -18.254) 19.166 3.549 ( -5.058 -2.920 18.254) 19.166 6.041 ( 6.955 4.015 -3.140) 8.622 6.041 ( 6.955 4.015 3.140) 8.622 6.354 ( -7.257 -4.190 -6.808) 10.797 6.354 ( -7.257 -4.190 6.808) 10.797 10.840 ( 2.526 1.459 -4.886) 5.690 10.840 ( 2.526 1.459 4.886) 5.690 10.981 ( 4.506 2.602 -1.564) 5.433 10.981 ( 4.506 2.602 1.564) 5.433 11.463 ( -2.557 -1.476 -4.436) 5.328 11.463 ( -2.557 -1.476 4.436) 5.328 12.736 ( 28.765 16.607 -4.962) 33.583 12.736 ( 28.765 16.607 4.962) 33.583 14.991 ( -16.685 -9.633 -4.369) 19.755 14.991 ( -16.685 -9.633 4.369) 19.755 18.704 ( 0.833 0.481 -6.332) 6.405 18.704 ( 0.833 0.481 6.332) 6.405 19.965 ( -5.202 -3.003 -7.107) 9.305 19.965 ( -5.202 -3.003 7.107) 9.305 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 0.000 0.000 -5.213) 5.213 1.170 ( 0.000 0.000 5.213) 5.213 2.751 ( 0.000 0.000 -0.276) 0.276 2.751 ( 0.000 0.000 0.276) 0.276 3.486 ( 0.000 0.000 -14.077) 14.077 3.486 ( 0.000 0.000 14.077) 14.077 6.123 ( 0.000 0.000 -2.807) 2.807 6.123 ( 0.000 0.000 2.807) 2.807 6.271 ( 0.000 0.000 -0.352) 0.352 6.271 ( 0.000 0.000 0.352) 0.352 10.872 ( 0.000 0.000 -2.323) 2.323 10.872 ( 0.000 0.000 2.323) 2.323 11.028 ( 0.000 0.000 -2.233) 2.233 11.028 ( 0.000 0.000 2.233) 2.233 11.431 ( 0.000 0.000 -0.025) 0.025 11.431 ( 0.000 0.000 0.025) 0.025 13.129 ( 0.000 0.000 -5.597) 5.597 13.129 ( 0.000 0.000 5.597) 5.597 14.744 ( 0.000 0.000 -2.428) 2.428 14.744 ( 0.000 0.000 2.428) 2.428 18.715 ( 0.000 0.000 -1.382) 1.382 18.715 ( 0.000 0.000 1.382) 1.382 19.904 ( 0.000 0.000 -2.031) 2.031 19.904 ( 0.000 0.000 2.031) 2.031 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 16.011 27.732 -15.309) 35.493 1.722 ( 16.011 27.732 15.309) 35.493 2.094 ( 12.079 20.921 -19.133) 30.816 2.094 ( 12.079 20.921 19.133) 30.816 3.732 ( 4.017 6.957 -16.837) 18.656 3.732 ( 4.017 6.957 16.837) 18.656 3.836 ( 3.081 5.336 -27.357) 28.042 3.836 ( 3.081 5.336 27.357) 28.042 4.456 ( 19.948 34.551 -31.630) 50.913 4.456 ( 19.948 34.551 31.630) 50.913 9.502 ( -8.516 -14.750 -21.554) 27.471 9.502 ( -8.516 -14.750 21.554) 27.471 10.337 ( 2.055 3.559 -8.464) 9.409 10.337 ( 2.055 3.559 8.464) 9.409 11.733 ( 1.296 2.245 -1.258) 2.882 11.733 ( 1.296 2.245 1.258) 2.882 11.891 ( -0.985 -1.706 -5.847) 6.170 11.891 ( -0.985 -1.706 5.847) 6.170 12.922 ( 36.933 63.970 -56.586) 93.050 12.922 ( 36.933 63.970 56.586) 93.050 20.221 ( -17.928 -31.052 -4.140) 36.095 20.221 ( -17.928 -31.052 4.140) 36.095 21.778 ( -8.807 -15.254 -20.859) 27.301 21.778 ( -8.807 -15.254 20.859) 27.301 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 13.506 18.692 -14.350) 27.161 2.233 ( 13.506 18.692 14.350) 27.161 2.307 ( 1.583 1.390 -16.389) 16.524 2.307 ( 1.583 1.390 16.389) 16.524 3.892 ( 2.845 2.412 -44.150) 44.307 3.892 ( 2.845 2.412 44.150) 44.307 3.973 ( 8.828 13.809 -21.192) 26.790 3.973 ( 8.828 13.809 21.192) 26.790 5.430 ( 41.571 45.133 -5.908) 61.644 5.430 ( 41.571 45.133 5.908) 61.644 9.152 ( -12.973 -17.341 -19.198) 28.941 9.152 ( -12.973 -17.341 19.198) 28.941 10.423 ( 2.244 5.775 -8.138) 10.229 10.423 ( 2.244 5.775 8.138) 10.229 11.708 ( -2.054 -2.791 -5.664) 6.640 11.708 ( -2.054 -2.791 5.664) 6.640 11.845 ( -2.490 -1.285 -5.670) 6.325 11.845 ( -2.490 -1.285 5.670) 6.325 14.119 ( 36.313 40.388 -54.625) 77.031 14.119 ( 36.313 40.388 54.625) 77.031 19.586 ( -20.532 -23.797 -2.773) 31.553 19.586 ( -20.532 -23.797 2.773) 31.553 21.476 ( -10.408 -12.111 -21.921) 27.121 21.476 ( -10.408 -12.111 21.921) 27.121 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( -5.434 -4.864 -11.168) 13.338 2.237 ( -5.434 -4.864 11.168) 13.338 2.550 ( 6.899 8.879 -11.476) 16.067 2.550 ( 6.899 8.879 11.476) 16.067 3.925 ( 0.639 -0.137 -52.956) 52.960 3.925 ( 0.639 -0.137 52.956) 52.960 4.376 ( 14.548 22.868 -13.771) 30.401 4.376 ( 14.548 22.868 13.771) 30.401 6.643 ( 45.363 38.559 -4.973) 59.744 6.643 ( 45.363 38.559 4.973) 59.744 8.743 ( -12.488 -15.694 -13.885) 24.394 8.743 ( -12.488 -15.694 13.885) 24.394 10.524 ( 1.828 7.060 -8.141) 10.930 10.524 ( 1.828 7.060 8.141) 10.930 11.629 ( -2.949 -3.695 -7.026) 8.468 11.629 ( -2.949 -3.695 7.026) 8.468 11.785 ( -3.312 -0.331 -6.405) 7.218 11.785 ( -3.312 -0.331 6.405) 7.218 14.953 ( 24.561 21.076 -41.115) 52.325 14.953 ( 24.561 21.076 41.115) 52.325 19.087 ( -14.448 -14.258 -3.560) 20.608 19.087 ( -14.448 -14.258 3.560) 20.608 21.167 ( -11.646 -11.459 -20.933) 26.554 21.167 ( -11.646 -11.459 20.933) 26.554 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -8.805 -6.273 -5.573) 12.163 2.053 ( -8.805 -6.273 5.573) 12.163 2.684 ( 2.845 2.648 -7.718) 8.641 2.684 ( 2.845 2.648 7.718) 8.641 3.914 ( -0.956 -1.550 -50.983) 51.015 3.914 ( -0.956 -1.550 50.983) 51.015 4.888 ( 14.650 26.688 -9.646) 31.936 4.888 ( 14.650 26.688 9.646) 31.936 7.452 ( 8.616 4.187 -23.028) 24.941 7.452 ( 8.616 4.187 23.028) 24.941 8.693 ( 22.490 12.984 -5.861) 26.622 8.693 ( 22.490 12.984 5.861) 26.622 10.622 ( 1.006 7.427 -8.081) 11.021 10.622 ( 1.006 7.427 8.081) 11.021 11.546 ( -1.818 -3.656 -7.259) 8.329 11.546 ( -1.818 -3.656 7.259) 8.329 11.729 ( -3.508 1.145 -6.797) 7.734 11.729 ( -3.508 1.145 6.797) 7.734 15.414 ( 12.500 7.890 -27.794) 31.480 15.414 ( 12.500 7.890 27.794) 31.480 18.798 ( -7.074 -6.906 -9.442) 13.670 18.798 ( -7.074 -6.906 9.442) 13.670 20.845 ( -12.312 -11.093 -19.415) 25.527 20.845 ( -12.312 -11.093 19.415) 25.527 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( -10.522 -6.137 -1.386) 12.259 1.820 ( -10.522 -6.137 1.386) 12.259 2.727 ( 1.329 -0.451 -4.957) 5.152 2.727 ( 1.329 -0.451 4.957) 5.152 3.857 ( -2.977 -3.251 -44.203) 44.422 3.857 ( -2.977 -3.251 44.203) 44.422 5.388 ( 11.432 27.012 -6.713) 30.090 5.388 ( 11.432 27.012 6.713) 30.090 7.211 ( -16.773 -14.383 -23.312) 32.119 7.211 ( -16.773 -14.383 23.312) 32.119 9.588 ( 43.218 27.228 -6.665) 51.513 9.588 ( 43.218 27.228 6.665) 51.513 10.709 ( 0.491 7.572 -7.715) 10.821 10.709 ( 0.491 7.572 7.715) 10.821 11.515 ( 2.763 -2.659 -6.649) 7.675 11.515 ( 2.763 -2.659 6.649) 7.675 11.688 ( -3.409 3.017 -6.639) 8.050 11.688 ( -3.409 3.017 6.639) 8.050 15.565 ( 1.678 -1.193 -17.566) 17.687 15.565 ( 1.678 -1.193 17.566) 17.687 18.681 ( -1.691 -2.609 -12.405) 12.788 18.681 ( -1.691 -2.609 12.405) 12.788 20.526 ( -11.871 -10.163 -17.326) 23.332 20.526 ( -11.871 -10.163 17.326) 23.332 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -10.925 -5.038 -2.615) 12.312 1.575 ( -10.925 -5.038 2.615) 12.312 2.733 ( 1.012 -2.021 -3.060) 3.805 2.733 ( 1.012 -2.021 3.060) 3.805 3.745 ( -5.030 -5.026 -33.581) 34.325 3.745 ( -5.030 -5.026 33.581) 34.325 5.808 ( 6.570 24.844 -4.807) 26.144 5.808 ( 6.570 24.844 4.807) 26.144 6.782 ( -15.980 -10.908 -17.042) 25.783 6.782 ( -15.980 -10.908 17.042) 25.783 10.467 ( 27.558 14.747 -2.698) 31.372 10.467 ( 27.558 14.747 2.698) 31.372 10.806 ( 1.630 9.835 -5.672) 11.470 10.806 ( 1.630 9.835 5.672) 11.470 11.581 ( 1.028 1.127 -5.966) 6.158 11.581 ( 1.028 1.127 5.966) 6.158 11.754 ( 13.389 6.880 -7.412) 16.779 11.754 ( 13.389 6.880 7.412) 16.779 15.465 ( -7.817 -7.389 -10.651) 15.137 15.465 ( -7.817 -7.389 10.651) 15.137 18.663 ( 0.972 -0.885 -12.006) 12.078 18.663 ( 0.972 -0.885 12.006) 12.078 20.241 ( -9.965 -8.325 -14.253) 19.281 20.241 ( -9.965 -8.325 14.253) 19.281 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -9.340 -2.751 -4.259) 10.627 1.356 ( -9.340 -2.751 4.259) 10.627 2.727 ( 1.209 -2.811 -1.663) 3.483 2.727 ( 1.209 -2.811 1.663) 3.483 3.596 ( -5.250 -5.564 -22.036) 23.326 3.596 ( -5.250 -5.564 22.036) 23.326 6.093 ( 0.993 17.376 -3.801) 17.815 6.093 ( 0.993 17.376 3.801) 17.815 6.484 ( -10.840 -0.386 -9.022) 14.109 6.484 ( -10.840 -0.386 9.022) 14.109 10.772 ( 6.295 -0.081 -5.499) 8.359 10.772 ( 6.295 -0.081 5.499) 8.359 10.966 ( 2.491 8.760 -1.720) 9.268 10.966 ( 2.491 8.760 1.720) 9.268 11.560 ( -5.038 5.026 -4.874) 8.626 11.560 ( -5.038 5.026 4.874) 8.626 12.320 ( 34.060 11.700 -5.202) 36.387 12.320 ( 34.059 11.700 5.202) 36.387 15.169 ( -14.822 -10.428 -6.157) 19.141 15.169 ( -14.822 -10.428 6.157) 19.141 18.681 ( 1.646 -0.700 -8.736) 8.918 18.681 ( 1.646 -0.700 8.736) 8.918 20.025 ( -6.541 -5.629 -9.737) 13.011 20.025 ( -6.541 -5.629 9.737) 13.011 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -4.830 0.854 -5.034) 7.029 1.218 ( -4.830 0.854 5.034) 7.029 2.721 ( 1.585 -3.083 -0.526) 3.506 2.721 ( 1.585 -3.083 0.526) 3.506 3.483 ( -1.699 -3.618 -14.459) 15.001 3.483 ( -1.699 -3.618 14.459) 15.001 6.170 ( -1.255 1.853 -3.577) 4.219 6.170 ( -1.255 1.853 3.577) 4.219 6.412 ( -9.094 16.699 -1.341) 19.062 6.412 ( -9.094 16.699 1.341) 19.062 10.835 ( 3.231 -2.660 -5.828) 7.175 10.835 ( 3.231 -2.660 5.828) 7.175 11.037 ( -0.748 3.975 -1.307) 4.251 11.037 ( -0.748 3.975 1.307) 4.251 11.530 ( -5.388 7.631 -1.865) 9.525 11.530 ( -5.388 7.631 1.865) 9.525 12.932 ( 22.258 1.606 -5.175) 22.908 12.932 ( 22.257 1.606 5.175) 22.908 14.824 ( -11.322 -5.785 -3.213) 13.113 14.824 ( -11.322 -5.785 3.213) 13.113 18.698 ( 1.230 -1.161 -3.388) 3.787 18.698 ( 1.230 -1.161 3.388) 3.787 19.909 ( -1.967 -2.516 -3.866) 5.014 19.909 ( -1.967 -2.516 3.866) 5.014 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( -3.000 -5.196 -12.195) 13.591 2.259 ( -3.000 -5.196 12.195) 13.591 2.538 ( 6.097 10.560 -11.704) 16.901 2.538 ( 6.097 10.560 11.704) 16.901 3.917 ( 0.305 0.529 -52.020) 52.024 3.917 ( 0.305 0.529 52.020) 52.024 4.378 ( 14.740 25.531 -14.585) 32.891 4.378 ( 14.740 25.531 14.585) 32.891 6.425 ( 29.819 51.648 -2.516) 59.691 6.425 ( 29.819 51.648 2.516) 59.691 8.769 ( -11.128 -19.274 -14.574) 26.603 8.769 ( -11.128 -19.274 14.574) 26.603 10.552 ( 3.873 6.708 -7.400) 10.713 10.552 ( 3.873 6.708 7.400) 10.713 11.636 ( -2.439 -4.225 -5.121) 7.073 11.636 ( -2.439 -4.225 5.121) 7.073 11.817 ( -0.862 -1.494 -4.973) 5.264 11.817 ( -0.862 -1.494 4.973) 5.264 14.834 ( 17.224 29.832 -43.593) 55.560 14.834 ( 17.224 29.832 43.593) 55.560 19.145 ( -11.093 -19.215 -2.556) 22.334 19.145 ( -11.093 -19.215 2.556) 22.334 21.211 ( -8.186 -14.179 -21.147) 26.744 21.211 ( -8.186 -14.179 21.147) 26.744 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( -5.985 -7.041 -7.013) 11.601 2.116 ( -5.985 -7.041 7.013) 11.601 2.670 ( 2.107 3.050 -7.865) 8.695 2.670 ( 2.107 3.050 7.865) 8.695 3.912 ( -0.582 -1.274 -51.002) 51.021 3.912 ( -0.582 -1.274 51.002) 51.021 4.944 ( 15.472 32.517 -10.190) 37.424 4.944 ( 15.472 32.517 10.190) 37.424 7.310 ( 18.829 21.362 -17.598) 33.475 7.310 ( 18.829 21.362 17.598) 33.475 8.537 ( 5.055 2.045 -1.875) 5.766 8.537 ( 5.055 2.045 1.875) 5.766 10.680 ( 2.259 7.877 -7.236) 10.932 10.680 ( 2.259 7.877 7.236) 10.932 11.547 ( -2.651 -4.317 -5.621) 7.567 11.547 ( -2.651 -4.317 5.621) 7.567 11.790 ( -1.739 0.737 -5.603) 5.913 11.790 ( -1.739 0.737 5.603) 5.913 15.298 ( 11.609 13.021 -31.308) 35.840 15.298 ( 11.609 13.021 31.308) 35.840 18.838 ( -7.155 -10.221 -8.578) 15.141 18.838 ( -7.155 -10.221 8.578) 15.141 20.913 ( -9.859 -13.617 -19.852) 26.014 20.913 ( -9.859 -13.617 19.852) 26.014 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -8.213 -6.591 -2.317) 10.782 1.922 ( -8.213 -6.591 2.317) 10.782 2.699 ( 0.726 -1.146 -5.094) 5.272 2.699 ( 0.726 -1.146 5.094) 5.272 3.867 ( -2.114 -3.314 -45.644) 45.813 3.867 ( -2.114 -3.314 45.644) 45.813 5.524 ( 11.334 35.305 -7.010) 37.736 5.524 ( 11.334 35.305 7.010) 37.736 7.311 ( -11.298 -13.945 -24.146) 30.085 7.311 ( -11.298 -13.945 24.146) 30.085 9.171 ( 36.826 31.276 -7.517) 48.897 9.171 ( 36.826 31.276 7.517) 48.897 10.785 ( 0.747 7.904 -7.250) 10.752 10.785 ( 0.747 7.904 7.250) 10.752 11.471 ( -1.010 -3.488 -5.326) 6.446 11.471 ( -1.010 -3.488 5.326) 6.446 11.773 ( -2.360 3.117 -5.742) 6.947 11.773 ( -2.360 3.117 5.742) 6.947 15.506 ( 4.365 1.315 -20.970) 21.460 15.506 ( 4.365 1.315 20.970) 21.460 18.683 ( -2.659 -4.526 -12.406) 13.471 18.683 ( -2.659 -4.526 12.406) 13.471 20.605 ( -10.321 -12.604 -18.045) 24.310 20.605 ( -10.321 -12.604 18.045) 24.310 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( -9.626 -4.902 -1.664) 10.930 1.708 ( -9.626 -4.902 1.664) 10.930 2.686 ( 0.804 -3.649 -3.292) 4.980 2.686 ( 0.804 -3.649 3.292) 4.980 3.769 ( -4.028 -5.651 -36.345) 37.001 3.769 ( -4.028 -5.651 36.345) 37.001 6.014 ( 4.961 32.119 -4.719) 32.841 6.014 ( 4.961 32.119 4.719) 32.841 6.941 ( -13.969 -9.319 -17.718) 24.411 6.941 ( -13.969 -9.319 17.718) 24.411 10.119 ( 34.255 24.866 -4.599) 42.577 10.119 ( 34.255 24.866 4.599) 42.577 10.878 ( 1.583 8.394 -6.395) 10.671 10.878 ( 1.583 8.394 6.395) 10.671 11.472 ( 5.444 -1.260 -4.274) 7.035 11.472 ( 5.444 -1.260 4.274) 7.035 11.771 ( -2.431 5.040 -5.444) 7.807 11.771 ( -2.431 5.040 5.444) 7.807 15.488 ( -3.205 -6.210 -13.420) 15.131 15.488 ( -3.205 -6.210 13.420) 15.131 18.635 ( 0.365 -1.999 -12.984) 13.142 18.635 ( 0.365 -1.999 12.984) 13.142 20.314 ( -9.395 -10.718 -15.413) 20.993 20.314 ( -9.395 -10.718 15.413) 20.993 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -9.744 -2.174 -3.671) 10.637 1.501 ( -9.744 -2.174 3.671) 10.637 2.661 ( 1.519 -5.181 -2.019) 5.765 2.661 ( 1.519 -5.181 2.019) 5.765 3.621 ( -5.068 -7.291 -24.885) 26.421 3.621 ( -5.068 -7.291 24.885) 26.421 6.257 ( -2.752 8.184 -5.245) 10.102 6.257 ( -2.752 8.184 5.245) 10.102 6.763 ( -10.019 20.314 -6.099) 23.457 6.763 ( -10.019 20.314 6.099) 23.457 10.652 ( 9.461 4.640 -3.300) 11.042 10.652 ( 9.461 4.640 3.300) 11.042 11.039 ( 2.797 11.658 -0.605) 12.005 11.039 ( 2.797 11.658 0.605) 12.005 11.673 ( 5.454 7.966 -3.546) 10.285 11.673 ( 5.454 7.966 3.546) 10.285 11.874 ( 19.291 4.365 -6.994) 20.979 11.874 ( 19.291 4.365 6.994) 20.979 15.285 ( -10.260 -9.885 -8.290) 16.483 15.285 ( -10.260 -9.885 8.290) 16.483 18.639 ( 1.684 -1.561 -10.603) 10.848 18.639 ( 1.684 -1.561 10.603) 10.848 20.075 ( -7.014 -7.935 -11.565) 15.682 20.075 ( -7.014 -7.935 11.565) 15.682 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -7.654 1.497 -4.665) 9.088 1.342 ( -7.654 1.497 4.665) 9.088 2.639 ( 2.468 -5.933 -1.081) 6.516 2.639 ( 2.468 -5.933 1.081) 6.516 3.473 ( -3.089 -6.606 -15.313) 16.960 3.473 ( -3.089 -6.606 15.313) 16.960 6.190 ( -2.776 -3.977 -4.790) 6.817 6.190 ( -2.776 -3.977 4.790) 6.817 6.890 ( -13.037 36.410 -0.404) 38.676 6.890 ( -13.037 36.410 0.404) 38.676 10.738 ( 3.279 -3.197 -7.031) 8.391 10.738 ( 3.279 -3.197 7.031) 8.391 11.134 ( -2.290 8.221 -1.455) 8.657 11.134 ( -2.290 8.221 1.455) 8.657 11.722 ( -5.472 10.171 -2.209) 11.759 11.722 ( -5.472 10.171 2.209) 11.759 12.449 ( 32.660 -0.152 -4.682) 32.995 12.449 ( 32.660 -0.152 4.682) 32.995 14.976 ( -13.092 -7.815 -4.865) 16.004 14.976 ( -13.092 -7.815 4.865) 16.004 18.653 ( 1.872 -2.034 -5.968) 6.577 18.653 ( 1.872 -2.034 5.968) 6.577 19.920 ( -3.411 -4.707 -6.344) 8.605 19.920 ( -3.411 -4.707 6.344) 8.605 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -3.016 5.224 -4.961) 7.810 1.281 ( -3.016 5.224 4.961) 7.810 2.630 ( 3.391 -5.873 -0.650) 6.813 2.630 ( 3.391 -5.873 0.650) 6.813 3.409 ( 2.112 -3.658 -11.626) 12.369 3.409 ( 2.112 -3.658 11.626) 12.369 6.143 ( 1.306 -2.263 -2.418) 3.560 6.143 ( 1.306 -2.263 2.418) 3.560 6.965 ( -20.196 34.980 -0.342) 40.393 6.965 ( -20.196 34.980 0.342) 40.393 10.747 ( 2.928 -5.072 -7.647) 9.632 10.747 ( 2.928 -5.072 7.647) 9.632 11.152 ( -4.009 6.944 -1.250) 8.116 11.152 ( -4.009 6.944 1.250) 8.116 11.724 ( -6.178 10.701 -0.148) 12.358 11.724 ( -6.178 10.701 0.148) 12.358 12.770 ( 10.118 -17.525 -4.853) 20.810 12.770 ( 10.118 -17.525 4.853) 20.810 14.792 ( -1.457 2.523 -3.321) 4.418 14.792 ( -1.457 2.523 3.321) 4.418 18.659 ( 1.466 -2.539 -0.566) 2.986 18.659 ( 1.466 -2.539 0.566) 2.986 19.867 ( 0.990 -1.714 -1.088) 2.259 19.867 ( 0.990 -1.714 1.088) 2.259 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -4.712 -8.161 -2.792) 9.828 1.962 ( -4.712 -8.161 2.792) 9.828 2.686 ( -0.587 -1.017 -5.033) 5.168 2.686 ( -0.587 -1.017 5.033) 5.168 3.868 ( -1.884 -3.262 -45.968) 46.122 3.868 ( -1.884 -3.262 45.968) 46.122 5.618 ( 19.168 33.201 -6.920) 38.956 5.618 ( 19.168 33.201 6.920) 38.956 7.336 ( -7.425 -12.860 -24.245) 28.431 7.336 ( -7.425 -12.860 24.245) 28.431 8.998 ( 22.192 38.437 -7.848) 45.072 8.998 ( 22.192 38.437 7.848) 45.072 10.820 ( 3.286 5.691 -7.097) 9.672 10.820 ( 3.286 5.691 7.097) 9.672 11.466 ( -1.992 -3.450 -4.380) 5.921 11.466 ( -1.992 -3.450 4.380) 5.921 11.813 ( 0.909 1.575 -5.218) 5.525 11.813 ( 0.909 1.575 5.218) 5.525 15.470 ( 2.406 4.168 -22.413) 22.924 15.470 ( 2.406 4.168 22.413) 22.924 18.683 ( -3.064 -5.306 -12.428) 13.856 18.683 ( -3.064 -5.306 12.428) 13.856 20.631 ( -8.267 -14.319 -18.289) 24.655 20.631 ( -8.267 -14.319 18.289) 24.655 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -6.256 -6.010 -0.836) 8.715 1.795 ( -6.256 -6.010 0.836) 8.715 2.645 ( -0.879 -4.037 -3.325) 5.304 2.645 ( -0.879 -4.037 3.325) 5.304 3.776 ( -3.551 -5.868 -37.509) 38.131 3.776 ( -3.551 -5.868 37.509) 38.131 6.200 ( 9.487 27.051 -2.686) 28.792 6.200 ( 9.487 27.051 2.686) 28.792 7.064 ( -7.487 -5.041 -16.513) 18.819 7.064 ( -7.487 -5.041 16.513) 18.819 9.843 ( 29.371 34.389 -5.731) 45.587 9.843 ( 29.371 34.389 5.731) 45.587 10.905 ( 1.715 3.473 -7.614) 8.542 10.905 ( 1.715 3.473 7.614) 8.542 11.421 ( -0.068 -1.210 -2.501) 2.779 11.421 ( -0.068 -1.210 2.501) 2.779 11.850 ( -0.268 4.347 -4.472) 6.243 11.850 ( -0.268 4.347 4.472) 6.243 15.473 ( -1.694 -4.360 -15.391) 16.086 15.473 ( -1.694 -4.360 15.391) 16.086 18.616 ( -0.713 -2.349 -13.591) 13.811 18.616 ( -0.713 -2.349 13.591) 13.811 20.351 ( -8.241 -12.423 -15.982) 21.855 20.351 ( -8.241 -12.423 15.982) 21.855 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -7.418 -2.590 -3.182) 8.477 1.631 ( -7.418 -2.590 3.182) 8.477 2.584 ( 0.127 -6.357 -2.288) 6.758 2.584 ( 0.127 -6.357 2.288) 6.758 3.630 ( -4.948 -8.181 -26.558) 28.226 3.630 ( -4.948 -8.181 26.558) 28.226 6.340 ( -4.416 -3.122 -7.563) 9.297 6.340 ( -4.416 -3.122 7.563) 9.297 7.160 ( -0.751 34.247 -2.369) 34.337 7.160 ( -0.751 34.247 2.369) 34.337 10.551 ( 14.598 17.334 -0.866) 22.679 10.551 ( 14.598 17.334 0.866) 22.679 11.021 ( 10.528 5.943 -4.370) 12.855 11.021 ( 10.528 5.943 4.370) 12.855 11.468 ( 8.270 0.509 -2.035) 8.532 11.468 ( 8.270 0.509 2.035) 8.532 11.887 ( -1.697 6.506 -3.465) 7.564 11.887 ( -1.697 6.506 3.465) 7.564 15.334 ( -6.368 -8.608 -10.256) 14.826 15.334 ( -6.368 -8.608 10.256) 14.826 18.599 ( 0.801 -1.748 -11.910) 12.064 18.599 ( 0.801 -1.748 11.910) 12.064 20.108 ( -6.797 -9.616 -12.627) 17.266 20.108 ( -6.797 -9.616 12.627) 17.266 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -7.476 1.604 -4.379) 8.812 1.495 ( -7.476 1.604 4.379) 8.812 2.528 ( 1.823 -7.896 -1.623) 8.265 2.528 ( 1.823 -7.896 1.623) 8.265 3.459 ( -4.213 -8.573 -16.152) 18.765 3.459 ( -4.213 -8.573 16.152) 18.765 6.194 ( -3.904 -6.657 -5.590) 9.529 6.194 ( -3.904 -6.657 5.590) 9.529 7.511 ( -8.340 45.726 -0.626) 46.485 7.511 ( -8.340 45.726 0.626) 46.485 10.689 ( -0.398 -0.155 -6.840) 6.853 10.689 ( -0.398 -0.155 6.840) 6.853 11.243 ( 0.942 8.724 -0.952) 8.826 11.243 ( 0.942 8.724 0.952) 8.826 11.830 ( 25.897 1.711 -1.856) 26.020 11.830 ( 25.897 1.711 1.856) 26.020 11.927 ( 2.267 4.572 -3.697) 6.302 11.927 ( 2.267 4.572 3.697) 6.302 15.102 ( -10.050 -7.612 -6.655) 14.256 15.102 ( -10.050 -7.612 6.655) 14.256 18.600 ( 1.510 -2.303 -8.009) 8.469 18.600 ( 1.510 -2.303 8.009) 8.469 19.931 ( -4.171 -6.321 -8.129) 11.110 19.931 ( -4.171 -6.321 8.129) 11.110 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -5.639 5.509 -4.800) 9.230 1.414 ( -5.639 5.509 4.800) 9.230 2.494 ( 3.735 -8.290 -1.365) 9.194 2.494 ( 3.735 -8.290 1.365) 9.194 3.340 ( -0.156 -6.369 -9.948) 11.813 3.340 ( -0.156 -6.369 9.948) 11.813 6.103 ( -0.368 -3.963 -2.372) 4.633 6.103 ( -0.368 -3.963 2.372) 4.633 7.733 ( -19.646 45.851 -0.677) 49.887 7.733 ( -19.646 45.851 0.677) 49.887 10.663 ( 0.904 -3.752 -8.346) 9.195 10.663 ( 0.904 -3.752 8.346) 9.195 11.291 ( -3.220 7.235 -0.362) 7.927 11.291 ( -3.220 7.235 0.362) 7.927 11.929 ( -4.936 9.653 -0.917) 10.881 11.929 ( -4.936 9.653 0.917) 10.881 12.279 ( 24.625 -16.870 -3.667) 30.073 12.279 ( 24.625 -16.870 3.667) 30.073 14.890 ( -7.438 -0.508 -4.504) 8.710 14.890 ( -7.438 -0.508 4.504) 8.710 18.602 ( 1.754 -2.912 -2.811) 4.411 18.602 ( 1.754 -2.912 2.811) 4.411 19.840 ( -0.756 -3.269 -2.807) 4.374 19.840 ( -0.756 -3.269 2.807) 4.374 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( -2.735 -4.737 -2.970) 6.224 1.686 ( -2.735 -4.737 2.970) 6.224 2.548 ( -3.107 -5.381 -2.402) 6.662 2.548 ( -3.107 -5.381 2.402) 6.662 3.631 ( -4.890 -8.469 -27.104) 28.815 3.631 ( -4.890 -8.469 27.104) 28.815 6.361 ( -3.824 -6.624 -8.226) 11.233 6.361 ( -3.824 -6.624 8.226) 11.233 7.359 ( 17.222 29.830 -1.090) 34.462 7.359 ( 17.222 29.830 1.090) 34.462 10.506 ( 17.472 30.262 -4.426) 35.222 10.506 ( 17.472 30.262 4.426) 35.222 10.923 ( -0.347 -0.602 -8.855) 8.882 10.923 ( -0.347 -0.602 8.855) 8.882 11.424 ( 0.698 1.209 -0.910) 1.666 11.424 ( 0.698 1.209 0.910) 1.666 11.940 ( 2.594 4.492 -2.936) 5.960 11.940 ( 2.594 4.492 2.936) 5.960 15.345 ( -4.643 -8.041 -11.096) 14.469 15.345 ( -4.643 -8.041 11.096) 14.469 18.582 ( -0.676 -1.170 -12.405) 12.479 18.582 ( -0.676 -1.170 12.405) 12.479 20.118 ( -6.085 -10.540 -12.976) 17.791 20.118 ( -6.085 -10.540 12.976) 17.791 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -3.678 0.278 -4.293) 5.660 1.608 ( -3.678 0.278 4.293) 5.660 2.439 ( -1.432 -7.851 -1.965) 8.219 2.439 ( -1.432 -7.851 1.965) 8.219 3.450 ( -5.109 -9.392 -16.649) 19.787 3.450 ( -5.109 -9.392 16.649) 19.787 6.194 ( -4.469 -7.780 -5.809) 10.688 6.194 ( -4.469 -7.780 5.809) 10.688 7.982 ( 8.998 43.368 -1.457) 44.316 7.982 ( 8.998 43.368 1.457) 44.316 10.778 ( -7.100 5.157 -6.756) 11.075 10.778 ( -7.100 5.157 6.756) 11.075 11.141 ( 21.510 5.983 -1.507) 22.378 11.141 ( 21.510 5.983 1.507) 22.378 11.465 ( 4.739 -1.267 -3.816) 6.215 11.465 ( 4.739 -1.267 3.816) 6.215 12.023 ( 0.389 6.647 -1.414) 6.807 12.023 ( 0.389 6.647 1.414) 6.807 15.168 ( -6.230 -7.478 -7.895) 12.533 15.168 ( -6.230 -7.478 7.895) 12.533 18.563 ( 0.127 -1.805 -9.178) 9.354 18.563 ( 0.127 -1.805 9.178) 9.354 19.937 ( -4.355 -7.224 -9.032) 12.359 19.937 ( -4.355 -7.224 9.032) 12.359 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -4.581 5.196 -4.851) 8.457 1.564 ( -4.581 5.196 4.851) 8.457 2.352 ( 1.679 -9.471 -1.766) 9.779 2.352 ( 1.679 -9.471 1.766) 9.779 3.291 ( -2.483 -7.838 -9.123) 12.281 3.291 ( -2.483 -7.838 9.123) 12.281 6.077 ( -1.715 -4.660 -2.453) 5.538 6.077 ( -1.715 -4.660 2.453) 5.538 8.474 ( -7.277 49.297 -1.335) 49.850 8.474 ( -7.277 49.297 1.335) 49.850 10.669 ( -5.508 -1.426 -8.631) 10.338 10.669 ( -5.508 -1.426 8.631) 10.338 11.390 ( 0.499 5.918 -0.604) 5.969 11.390 ( 0.499 5.918 0.604) 5.969 11.641 ( 24.304 -18.040 -4.654) 30.623 11.641 ( 24.304 -18.040 4.654) 30.623 12.085 ( -1.583 7.708 -0.422) 7.880 12.085 ( -1.583 7.708 0.422) 7.880 15.003 ( -6.333 -2.128 -5.749) 8.814 15.003 ( -6.333 -2.128 5.749) 8.814 18.550 ( 0.871 -2.562 -4.820) 5.528 18.550 ( 0.871 -2.562 4.820) 5.528 19.826 ( -1.884 -4.132 -4.575) 6.446 19.826 ( -1.884 -4.132 4.575) 6.446 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -4.432 7.677 -4.974) 10.165 1.551 ( -4.432 7.677 4.974) 10.165 2.318 ( 5.184 -8.979 -1.737) 10.512 2.318 ( 5.184 -8.979 1.737) 10.512 3.227 ( 2.702 -4.681 -6.439) 8.407 3.227 ( 2.702 -4.681 6.439) 8.407 6.040 ( 1.329 -2.302 -0.972) 2.830 6.040 ( 1.329 -2.302 0.972) 2.830 8.667 ( -26.410 45.743 -1.048) 52.829 8.667 ( -26.410 45.743 1.048) 52.829 10.606 ( 0.872 -1.510 -9.102) 9.268 10.606 ( 0.872 -1.510 9.102) 9.268 11.414 ( -2.781 4.816 -0.606) 5.594 11.414 ( -2.781 4.816 0.606) 5.594 11.774 ( 17.300 -29.964 -4.323) 34.869 11.774 ( 17.300 -29.964 4.323) 34.869 12.113 ( -3.601 6.238 -1.025) 7.275 12.113 ( -3.601 6.238 1.025) 7.275 14.933 ( -2.149 3.722 -4.945) 6.552 14.933 ( -2.149 3.722 4.945) 6.552 18.544 ( 1.540 -2.667 -0.895) 3.208 18.544 ( 1.540 -2.667 0.895) 3.208 19.789 ( 1.057 -1.831 -0.553) 2.185 19.789 ( 1.057 -1.831 0.553) 2.185 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 1.480 2.563 -5.028) 5.834 1.639 ( 1.480 2.563 5.028) 5.834 2.281 ( -4.344 -7.524 -1.859) 8.884 2.281 ( -4.344 -7.524 1.859) 8.884 3.273 ( -4.454 -7.714 -8.878) 12.576 3.273 ( -4.454 -7.714 8.878) 12.576 6.069 ( -2.643 -4.578 -2.403) 5.807 6.069 ( -2.643 -4.578 2.403) 5.807 8.819 ( 22.363 38.733 -1.934) 44.767 8.819 ( 22.363 38.733 1.934) 44.767 10.786 ( -2.223 -3.850 -9.984) 10.929 10.786 ( -2.223 -3.850 9.984) 10.929 11.197 ( -1.024 -1.774 -1.007) 2.282 11.197 ( -1.024 -1.774 1.007) 2.282 11.447 ( 0.524 0.908 -2.920) 3.102 11.447 ( 0.524 0.908 2.920) 3.102 12.139 ( 2.699 4.675 -0.279) 5.405 12.139 ( 2.699 4.675 0.279) 5.405 15.050 ( -2.394 -4.147 -6.272) 7.891 15.050 ( -2.394 -4.147 6.272) 7.891 18.528 ( -0.919 -1.592 -5.557) 5.853 18.528 ( -0.919 -1.592 5.557) 5.853 19.822 ( -2.473 -4.283 -5.190) 7.169 19.822 ( -2.473 -4.283 5.190) 7.169 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -1.785 7.046 -5.605) 9.179 1.692 ( -1.785 7.046 5.605) 9.179 2.161 ( 0.993 -9.105 -1.476) 9.278 2.161 ( 0.993 -9.105 1.476) 9.278 3.161 ( -0.733 -4.739 -4.722) 6.730 3.161 ( -0.733 -4.739 4.722) 6.730 6.009 ( -0.400 -2.169 -0.568) 2.277 6.009 ( -0.400 -2.169 0.568) 2.277 9.451 ( -3.580 47.420 -1.721) 47.586 9.451 ( -3.580 47.420 1.722) 47.586 10.642 ( -8.608 -1.254 -9.320) 12.749 10.642 ( -8.608 -1.254 9.320) 12.749 11.133 ( 15.541 -31.645 -3.651) 35.444 11.133 ( 15.541 -31.645 3.651) 35.444 11.482 ( -0.180 3.007 -0.332) 3.031 11.482 ( -0.180 3.007 0.332) 3.031 12.203 ( -0.402 3.981 -0.220) 4.007 12.203 ( -0.402 3.981 0.220) 4.007 14.999 ( -1.844 0.899 -5.438) 5.812 14.999 ( -1.844 0.899 5.438) 5.812 18.504 ( 0.251 -1.756 -2.020) 2.689 18.504 ( 0.251 -1.756 2.020) 2.689 19.765 ( -0.468 -1.971 -1.784) 2.699 19.765 ( -0.468 -1.971 1.784) 2.699 ======================= 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 2.11e-04 2.11e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -0.000 -0.000 -7.228) 7.228 1.792 ( -0.000 -0.000 7.228) 7.228 2.041 ( -0.000 -0.000 -0.000) 0.000 2.041 ( -0.000 -0.000 0.000) 0.000 3.112 ( -0.000 -0.000 -3.232) 3.232 3.112 ( -0.000 -0.000 3.232) 3.232 5.988 ( -0.000 -0.000 -0.000) 0.000 5.988 ( -0.000 -0.000 0.000) 0.000 10.263 ( -0.000 -0.000 0.000) 0.000 10.263 ( -0.000 -0.000 0.000) 0.000 10.447 ( -0.000 -0.000 0.000) 0.000 10.447 ( 0.000 0.000 0.000) 0.000 10.659 ( 0.000 0.000 -10.825) 10.825 10.659 ( 0.000 0.000 10.825) 10.825 11.512 ( -0.000 -0.000 -0.000) 0.000 11.512 ( -0.000 -0.000 0.000) 0.000 12.243 ( -0.000 -0.000 0.000) 0.000 12.243 ( -0.000 -0.000 0.000) 0.000 15.012 ( -0.000 -0.000 -5.391) 5.391 15.012 ( -0.000 -0.000 5.391) 5.391 18.486 ( -0.000 -0.000 0.000) 0.000 18.486 ( -0.000 -0.000 0.000) 0.000 19.746 ( -0.000 -0.000 0.000) 0.000 19.746 ( -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 1628.418 1628.418 556.952 0.000 0.000 -0.000 3/31104 20.0 459.051 459.051 154.624 0.000 0.000 -0.000 3/31104 30.0 258.111 258.111 142.281 0.000 0.000 -0.000 3/31104 40.0 192.787 192.787 138.674 0.000 0.000 -0.000 3/31104 50.0 155.662 155.662 129.365 0.000 0.000 -0.000 3/31104 60.0 129.428 129.428 117.676 0.000 0.000 -0.000 3/31104 70.0 109.158 109.158 105.752 0.000 0.000 -0.000 3/31104 80.0 93.026 93.026 94.615 0.000 0.000 -0.000 3/31104 90.0 80.112 80.112 84.684 0.000 0.000 -0.000 3/31104 100.0 69.760 69.760 76.050 0.000 0.000 -0.000 3/31104 110.0 61.433 61.433 68.638 0.000 0.000 -0.000 3/31104 120.0 54.685 54.685 62.305 0.000 0.000 -0.000 3/31104 130.0 49.166 49.166 56.892 0.000 0.000 -0.000 3/31104 140.0 44.604 44.604 52.251 0.000 0.000 -0.000 3/31104 150.0 40.789 40.789 48.252 0.000 0.000 -0.000 3/31104 160.0 37.566 37.566 44.786 0.000 0.000 -0.000 3/31104 170.0 34.813 34.813 41.764 0.000 0.000 -0.000 3/31104 180.0 32.438 32.438 39.112 0.000 0.000 -0.000 3/31104 190.0 30.372 30.372 36.770 0.000 0.000 -0.000 3/31104 200.0 28.559 28.559 34.690 0.000 0.000 -0.000 3/31104 210.0 26.957 26.957 32.832 0.000 0.000 -0.000 3/31104 220.0 25.530 25.530 31.164 0.000 0.000 -0.000 3/31104 230.0 24.251 24.251 29.659 0.000 0.000 -0.000 3/31104 240.0 23.100 23.100 28.294 0.000 0.000 -0.000 3/31104 250.0 22.057 22.057 27.051 0.000 0.000 -0.000 3/31104 260.0 21.107 21.107 25.915 0.000 0.000 -0.000 3/31104 270.0 20.239 20.239 24.873 0.000 0.000 -0.000 3/31104 280.0 19.443 19.443 23.913 0.000 0.000 -0.000 3/31104 290.0 18.709 18.709 23.026 0.000 0.000 -0.000 3/31104 300.0 18.030 18.030 22.204 0.000 0.000 -0.000 3/31104 310.0 17.401 17.401 21.440 0.000 0.000 -0.000 3/31104 320.0 16.816 16.816 20.728 0.000 0.000 -0.000 3/31104 330.0 16.271 16.271 20.063 0.000 0.000 -0.000 3/31104 340.0 15.760 15.760 19.441 0.000 0.000 -0.000 3/31104 350.0 15.282 15.282 18.856 0.000 0.000 -0.000 3/31104 360.0 14.833 14.833 18.307 0.000 0.000 -0.000 3/31104 370.0 14.411 14.411 17.790 0.000 0.000 -0.000 3/31104 380.0 14.013 14.013 17.301 0.000 0.000 -0.000 3/31104 390.0 13.636 13.636 16.840 0.000 0.000 -0.000 3/31104 400.0 13.280 13.280 16.403 0.000 0.000 -0.000 3/31104 410.0 12.943 12.943 15.988 0.000 0.000 -0.000 3/31104 420.0 12.622 12.622 15.595 0.000 0.000 -0.000 3/31104 430.0 12.318 12.318 15.220 0.000 0.000 -0.000 3/31104 440.0 12.028 12.028 14.864 0.000 0.000 -0.000 3/31104 450.0 11.752 11.752 14.524 0.000 0.000 -0.000 3/31104 460.0 11.489 11.489 14.200 0.000 0.000 -0.000 3/31104 470.0 11.237 11.237 13.890 0.000 0.000 -0.000 3/31104 480.0 10.996 10.996 13.593 0.000 0.000 -0.000 3/31104 490.0 10.766 10.766 13.310 0.000 0.000 -0.000 3/31104 500.0 10.545 10.545 13.038 0.000 0.000 -0.000 3/31104 510.0 10.334 10.334 12.777 0.000 0.000 -0.000 3/31104 520.0 10.131 10.131 12.526 0.000 0.000 -0.000 3/31104 530.0 9.935 9.935 12.285 0.000 0.000 -0.000 3/31104 540.0 9.748 9.748 12.054 0.000 0.000 -0.000 3/31104 550.0 9.567 9.567 11.831 0.000 0.000 -0.000 3/31104 560.0 9.393 9.393 11.616 0.000 0.000 -0.000 3/31104 570.0 9.225 9.225 11.409 0.000 0.000 -0.000 3/31104 580.0 9.064 9.064 11.210 0.000 0.000 -0.000 3/31104 590.0 8.908 8.908 11.017 0.000 0.000 -0.000 3/31104 600.0 8.757 8.757 10.831 0.000 0.000 -0.000 3/31104 610.0 8.611 8.611 10.651 0.000 0.000 -0.000 3/31104 620.0 8.471 8.471 10.478 0.000 0.000 -0.000 3/31104 630.0 8.335 8.335 10.309 0.000 0.000 -0.000 3/31104 640.0 8.203 8.203 10.147 0.000 0.000 -0.000 3/31104 650.0 8.075 8.075 9.989 0.000 0.000 -0.000 3/31104 660.0 7.951 7.951 9.836 0.000 0.000 -0.000 3/31104 670.0 7.831 7.831 9.688 0.000 0.000 -0.000 3/31104 680.0 7.715 7.715 9.544 0.000 0.000 -0.000 3/31104 690.0 7.602 7.602 9.405 0.000 0.000 -0.000 3/31104 700.0 7.493 7.493 9.269 0.000 0.000 -0.000 3/31104 710.0 7.386 7.386 9.138 0.000 0.000 -0.000 3/31104 720.0 7.283 7.283 9.010 0.000 0.000 -0.000 3/31104 730.0 7.182 7.182 8.886 0.000 0.000 -0.000 3/31104 740.0 7.084 7.084 8.765 0.000 0.000 -0.000 3/31104 750.0 6.989 6.989 8.647 0.000 0.000 -0.000 3/31104 760.0 6.897 6.897 8.533 0.000 0.000 -0.000 3/31104 770.0 6.806 6.806 8.421 0.000 0.000 -0.000 3/31104 780.0 6.719 6.719 8.313 0.000 0.000 -0.000 3/31104 790.0 6.633 6.633 8.207 0.000 0.000 -0.000 3/31104 800.0 6.550 6.550 8.104 0.000 0.000 -0.000 3/31104 810.0 6.468 6.468 8.003 0.000 0.000 -0.000 3/31104 820.0 6.389 6.389 7.905 0.000 0.000 -0.000 3/31104 830.0 6.312 6.312 7.810 0.000 0.000 -0.000 3/31104 840.0 6.236 6.236 7.716 0.000 0.000 -0.000 3/31104 850.0 6.162 6.162 7.625 0.000 0.000 -0.000 3/31104 860.0 6.091 6.091 7.536 0.000 0.000 -0.000 3/31104 870.0 6.020 6.020 7.449 0.000 0.000 -0.000 3/31104 880.0 5.952 5.952 7.364 0.000 0.000 -0.000 3/31104 890.0 5.884 5.884 7.281 0.000 0.000 -0.000 3/31104 900.0 5.819 5.819 7.200 0.000 0.000 -0.000 3/31104 910.0 5.755 5.755 7.121 0.000 0.000 -0.000 3/31104 920.0 5.692 5.692 7.043 0.000 0.000 -0.000 3/31104 930.0 5.630 5.630 6.967 0.000 0.000 -0.000 3/31104 940.0 5.570 5.570 6.893 0.000 0.000 -0.000 3/31104 950.0 5.512 5.512 6.820 0.000 0.000 -0.000 3/31104 960.0 5.454 5.454 6.749 0.000 0.000 -0.000 3/31104 970.0 5.398 5.398 6.679 0.000 0.000 -0.000 3/31104 980.0 5.342 5.342 6.611 0.000 0.000 -0.000 3/31104 990.0 5.288 5.288 6.544 0.000 0.000 -0.000 3/31104 1000.0 5.235 5.235 6.479 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 19:41:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|