----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:43:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.963645060103812 0.000000000000000 0.000000000000000 b -1.481822530051906 2.566591909850161 0.000000000000000 c 0.000000000000000 0.000000000000000 11.544230550000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.63671970576892 15.999 2 O 0.66666666666667 0.33333333333333 0.13671970576892 15.999 3 O 0.33333333333333 0.66666666666667 0.86328029423108 15.999 4 O 0.66666666666667 0.33333333333333 0.36328029423108 15.999 *5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 *7 Nb 0.33333333333333 0.66666666666667 0.25000000000000 92.906 8 Nb 0.66666666666667 0.33333333333333 0.75000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 2.963645060103812 0.000000000000000 0.000000000000000 b -1.481822530051906 2.566591909850161 0.000000000000000 c 0.000000000000000 0.000000000000000 11.544230550000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.63671970576892 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.13671970576892 15.999 > 2 3 O 0.33333333333333 0.66666666666667 0.86328029423108 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.36328029423108 15.999 > 4 *5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 5 6 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 6 *7 Nb 0.33333333333333 0.66666666666667 0.25000000000000 92.906 > 7 8 Nb 0.66666666666667 0.33333333333333 0.75000000000000 92.906 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.854580240415247 0.000000000000000 0.000000000000000 b -5.927290120207624 10.266367639400643 0.000000000000000 c 0.000000000000000 0.000000000000000 11.544230550000000 Atomic positions (fractional): *1 O 0.08333333333333 0.16666666666667 0.63671970576892 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.63671970576892 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.63671970576892 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.63671970576892 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.63671970576892 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.63671970576892 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.63671970576892 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.63671970576892 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.63671970576892 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.63671970576892 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.63671970576892 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.63671970576892 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.63671970576892 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.63671970576892 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.63671970576892 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.63671970576892 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.13671970576892 15.999 > 2 18 O 0.41666666666667 0.08333333333333 0.13671970576892 15.999 > 2 19 O 0.66666666666667 0.08333333333333 0.13671970576892 15.999 > 2 20 O 0.91666666666667 0.08333333333333 0.13671970576892 15.999 > 2 21 O 0.16666666666667 0.33333333333333 0.13671970576892 15.999 > 2 22 O 0.41666666666667 0.33333333333333 0.13671970576892 15.999 > 2 23 O 0.66666666666667 0.33333333333333 0.13671970576892 15.999 > 2 24 O 0.91666666666667 0.33333333333333 0.13671970576892 15.999 > 2 25 O 0.16666666666667 0.58333333333333 0.13671970576892 15.999 > 2 26 O 0.41666666666667 0.58333333333333 0.13671970576892 15.999 > 2 27 O 0.66666666666667 0.58333333333333 0.13671970576892 15.999 > 2 28 O 0.91666666666667 0.58333333333333 0.13671970576892 15.999 > 2 29 O 0.16666666666667 0.83333333333333 0.13671970576892 15.999 > 2 30 O 0.41666666666667 0.83333333333333 0.13671970576892 15.999 > 2 31 O 0.66666666666667 0.83333333333333 0.13671970576892 15.999 > 2 32 O 0.91666666666667 0.83333333333333 0.13671970576892 15.999 > 2 33 O 0.08333333333333 0.16666666666667 0.86328029423108 15.999 > 3 34 O 0.33333333333333 0.16666666666667 0.86328029423108 15.999 > 3 35 O 0.58333333333333 0.16666666666667 0.86328029423108 15.999 > 3 36 O 0.83333333333333 0.16666666666667 0.86328029423108 15.999 > 3 37 O 0.08333333333333 0.41666666666667 0.86328029423108 15.999 > 3 38 O 0.33333333333333 0.41666666666667 0.86328029423108 15.999 > 3 39 O 0.58333333333333 0.41666666666667 0.86328029423108 15.999 > 3 40 O 0.83333333333333 0.41666666666667 0.86328029423108 15.999 > 3 41 O 0.08333333333333 0.66666666666667 0.86328029423108 15.999 > 3 42 O 0.33333333333333 0.66666666666667 0.86328029423108 15.999 > 3 43 O 0.58333333333333 0.66666666666667 0.86328029423108 15.999 > 3 44 O 0.83333333333333 0.66666666666667 0.86328029423108 15.999 > 3 45 O 0.08333333333333 0.91666666666667 0.86328029423108 15.999 > 3 46 O 0.33333333333333 0.91666666666667 0.86328029423108 15.999 > 3 47 O 0.58333333333333 0.91666666666667 0.86328029423108 15.999 > 3 48 O 0.83333333333333 0.91666666666667 0.86328029423108 15.999 > 3 49 O 0.16666666666667 0.08333333333333 0.36328029423108 15.999 > 4 50 O 0.41666666666667 0.08333333333333 0.36328029423108 15.999 > 4 51 O 0.66666666666667 0.08333333333333 0.36328029423108 15.999 > 4 52 O 0.91666666666667 0.08333333333333 0.36328029423108 15.999 > 4 53 O 0.16666666666667 0.33333333333333 0.36328029423108 15.999 > 4 54 O 0.41666666666667 0.33333333333333 0.36328029423108 15.999 > 4 55 O 0.66666666666667 0.33333333333333 0.36328029423108 15.999 > 4 56 O 0.91666666666667 0.33333333333333 0.36328029423108 15.999 > 4 57 O 0.16666666666667 0.58333333333333 0.36328029423108 15.999 > 4 58 O 0.41666666666667 0.58333333333333 0.36328029423108 15.999 > 4 59 O 0.66666666666667 0.58333333333333 0.36328029423108 15.999 > 4 60 O 0.91666666666667 0.58333333333333 0.36328029423108 15.999 > 4 61 O 0.16666666666667 0.83333333333333 0.36328029423108 15.999 > 4 62 O 0.41666666666667 0.83333333333333 0.36328029423108 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.36328029423108 15.999 > 4 64 O 0.91666666666667 0.83333333333333 0.36328029423108 15.999 > 4 *65 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 5 66 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 5 67 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 5 68 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 5 69 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 5 70 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 5 71 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 5 72 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 5 73 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 5 74 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 5 75 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 5 76 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 5 77 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 5 78 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 5 79 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 5 80 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 5 81 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 6 82 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 6 83 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 6 84 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 6 85 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 6 86 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 6 87 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 6 88 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 6 89 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 6 90 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 6 91 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 6 92 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 6 93 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 6 94 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 6 95 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 6 96 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 6 *97 Nb 0.08333333333333 0.16666666666667 0.25000000000000 92.906 > 7 98 Nb 0.33333333333333 0.16666666666667 0.25000000000000 92.906 > 7 99 Nb 0.58333333333333 0.16666666666667 0.25000000000000 92.906 > 7 100 Nb 0.83333333333333 0.16666666666667 0.25000000000000 92.906 > 7 101 Nb 0.08333333333333 0.41666666666667 0.25000000000000 92.906 > 7 102 Nb 0.33333333333333 0.41666666666667 0.25000000000000 92.906 > 7 103 Nb 0.58333333333333 0.41666666666667 0.25000000000000 92.906 > 7 104 Nb 0.83333333333333 0.41666666666667 0.25000000000000 92.906 > 7 105 Nb 0.08333333333333 0.66666666666667 0.25000000000000 92.906 > 7 106 Nb 0.33333333333333 0.66666666666667 0.25000000000000 92.906 > 7 107 Nb 0.58333333333333 0.66666666666667 0.25000000000000 92.906 > 7 108 Nb 0.83333333333333 0.66666666666667 0.25000000000000 92.906 > 7 109 Nb 0.08333333333333 0.91666666666667 0.25000000000000 92.906 > 7 110 Nb 0.33333333333333 0.91666666666667 0.25000000000000 92.906 > 7 111 Nb 0.58333333333333 0.91666666666667 0.25000000000000 92.906 > 7 112 Nb 0.83333333333333 0.91666666666667 0.25000000000000 92.906 > 7 113 Nb 0.16666666666667 0.08333333333333 0.75000000000000 92.906 > 8 114 Nb 0.41666666666667 0.08333333333333 0.75000000000000 92.906 > 8 115 Nb 0.66666666666667 0.08333333333333 0.75000000000000 92.906 > 8 116 Nb 0.91666666666667 0.08333333333333 0.75000000000000 92.906 > 8 117 Nb 0.16666666666667 0.33333333333333 0.75000000000000 92.906 > 8 118 Nb 0.41666666666667 0.33333333333333 0.75000000000000 92.906 > 8 119 Nb 0.66666666666667 0.33333333333333 0.75000000000000 92.906 > 8 120 Nb 0.91666666666667 0.33333333333333 0.75000000000000 92.906 > 8 121 Nb 0.16666666666667 0.58333333333333 0.75000000000000 92.906 > 8 122 Nb 0.41666666666667 0.58333333333333 0.75000000000000 92.906 > 8 123 Nb 0.66666666666667 0.58333333333333 0.75000000000000 92.906 > 8 124 Nb 0.91666666666667 0.58333333333333 0.75000000000000 92.906 > 8 125 Nb 0.16666666666667 0.83333333333333 0.75000000000000 92.906 > 8 126 Nb 0.41666666666667 0.83333333333333 0.75000000000000 92.906 > 8 127 Nb 0.66666666666667 0.83333333333333 0.75000000000000 92.906 > 8 128 Nb 0.91666666666667 0.83333333333333 0.75000000000000 92.906 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3552142 0.0000000 0.0000000 -0.0000000 10.3552142 0.0000000 0.0000000 0.0000000 3.5284242 -------------------------- Born effective charges -------------------------- 1 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 2 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 3 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 4 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 5 Na 0.9543537 0.0000000 0.0000000 -0.0000000 0.9543537 0.0000000 0.0000000 0.0000000 1.5937659 6 Na 0.9543537 0.0000000 0.0000000 -0.0000000 0.9543537 0.0000000 0.0000000 0.0000000 1.5937659 7 Nb 2.4580174 0.0000000 0.0000000 0.0000000 2.4580174 0.0000000 0.0000000 0.0000000 1.1528712 8 Nb 2.4580174 0.0000000 0.0000000 0.0000000 2.4580174 0.0000000 0.0000000 0.0000000 1.1528712 ---------------------------------------------------------------------------- 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: 202 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): 0.012 Solver_block: 80 / 80 - Time: 0.196 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.216 --------------------------------- 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: 202 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 19:43:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:43:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.963645060103812 0.000000000000000 0.000000000000000 b -1.481822530051906 2.566591909850161 0.000000000000000 c 0.000000000000000 0.000000000000000 11.544230550000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.63671970576892 15.999 2 O 0.66666666666667 0.33333333333333 0.13671970576892 15.999 3 O 0.33333333333333 0.66666666666667 0.86328029423108 15.999 4 O 0.66666666666667 0.33333333333333 0.36328029423108 15.999 5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 7 Nb 0.33333333333333 0.66666666666667 0.25000000000000 92.906 8 Nb 0.66666666666667 0.33333333333333 0.75000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.854580240415247 0.000000000000000 0.000000000000000 b -5.927290120207624 10.266367639400643 0.000000000000000 c 0.000000000000000 0.000000000000000 11.544230550000000 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.63671970576892 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.63671970576892 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.63671970576892 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.63671970576892 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.63671970576892 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.63671970576892 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.63671970576892 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.63671970576892 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.63671970576892 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.63671970576892 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.63671970576892 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.63671970576892 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.63671970576892 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.63671970576892 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.63671970576892 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.63671970576892 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.13671970576892 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.13671970576892 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.13671970576892 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.13671970576892 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.13671970576892 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.13671970576892 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.13671970576892 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.13671970576892 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.13671970576892 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.13671970576892 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.13671970576892 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.13671970576892 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.13671970576892 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.13671970576892 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.13671970576892 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.13671970576892 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.86328029423108 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.86328029423108 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.86328029423108 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.86328029423108 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.86328029423108 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.86328029423108 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.86328029423108 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.86328029423108 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.86328029423108 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.86328029423108 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.86328029423108 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.86328029423108 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.86328029423108 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.86328029423108 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.86328029423108 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.86328029423108 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.36328029423108 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.36328029423108 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.36328029423108 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.36328029423108 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.36328029423108 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.36328029423108 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.36328029423108 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.36328029423108 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.36328029423108 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.36328029423108 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.36328029423108 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.36328029423108 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.36328029423108 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.36328029423108 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.36328029423108 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.36328029423108 15.999 > 49 65 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 65 66 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 65 67 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 65 68 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 65 69 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 65 70 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 65 71 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 65 72 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 65 73 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 65 74 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 65 75 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 65 76 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 65 77 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 65 78 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 65 79 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 65 80 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 65 81 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 81 82 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 81 83 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 81 84 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 81 85 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 81 86 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 81 87 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 81 88 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 81 89 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 81 90 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 81 91 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 81 92 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 81 93 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 81 94 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 81 95 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 81 96 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 81 97 Nb 0.08333333333333 0.16666666666667 0.25000000000000 92.906 > 97 98 Nb 0.33333333333333 0.16666666666667 0.25000000000000 92.906 > 97 99 Nb 0.58333333333333 0.16666666666667 0.25000000000000 92.906 > 97 100 Nb 0.83333333333333 0.16666666666667 0.25000000000000 92.906 > 97 101 Nb 0.08333333333333 0.41666666666667 0.25000000000000 92.906 > 97 102 Nb 0.33333333333333 0.41666666666667 0.25000000000000 92.906 > 97 103 Nb 0.58333333333333 0.41666666666667 0.25000000000000 92.906 > 97 104 Nb 0.83333333333333 0.41666666666667 0.25000000000000 92.906 > 97 105 Nb 0.08333333333333 0.66666666666667 0.25000000000000 92.906 > 97 106 Nb 0.33333333333333 0.66666666666667 0.25000000000000 92.906 > 97 107 Nb 0.58333333333333 0.66666666666667 0.25000000000000 92.906 > 97 108 Nb 0.83333333333333 0.66666666666667 0.25000000000000 92.906 > 97 109 Nb 0.08333333333333 0.91666666666667 0.25000000000000 92.906 > 97 110 Nb 0.33333333333333 0.91666666666667 0.25000000000000 92.906 > 97 111 Nb 0.58333333333333 0.91666666666667 0.25000000000000 92.906 > 97 112 Nb 0.83333333333333 0.91666666666667 0.25000000000000 92.906 > 97 113 Nb 0.16666666666667 0.08333333333333 0.75000000000000 92.906 > 113 114 Nb 0.41666666666667 0.08333333333333 0.75000000000000 92.906 > 113 115 Nb 0.66666666666667 0.08333333333333 0.75000000000000 92.906 > 113 116 Nb 0.91666666666667 0.08333333333333 0.75000000000000 92.906 > 113 117 Nb 0.16666666666667 0.33333333333333 0.75000000000000 92.906 > 113 118 Nb 0.41666666666667 0.33333333333333 0.75000000000000 92.906 > 113 119 Nb 0.66666666666667 0.33333333333333 0.75000000000000 92.906 > 113 120 Nb 0.91666666666667 0.33333333333333 0.75000000000000 92.906 > 113 121 Nb 0.16666666666667 0.58333333333333 0.75000000000000 92.906 > 113 122 Nb 0.41666666666667 0.58333333333333 0.75000000000000 92.906 > 113 123 Nb 0.66666666666667 0.58333333333333 0.75000000000000 92.906 > 113 124 Nb 0.91666666666667 0.58333333333333 0.75000000000000 92.906 > 113 125 Nb 0.16666666666667 0.83333333333333 0.75000000000000 92.906 > 113 126 Nb 0.41666666666667 0.83333333333333 0.75000000000000 92.906 > 113 127 Nb 0.66666666666667 0.83333333333333 0.75000000000000 92.906 > 113 128 Nb 0.91666666666667 0.83333333333333 0.75000000000000 92.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3552142 0.0000000 0.0000000 -0.0000000 10.3552142 0.0000000 0.0000000 0.0000000 3.5284242 -------------------------- Born effective charges -------------------------- 1 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 2 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 3 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 4 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 5 Na 0.9543537 0.0000000 0.0000000 -0.0000000 0.9543537 0.0000000 0.0000000 0.0000000 1.5937659 6 Na 0.9543537 0.0000000 0.0000000 -0.0000000 0.9543537 0.0000000 0.0000000 0.0000000 1.5937659 7 Nb 2.4580174 0.0000000 0.0000000 0.0000000 2.4580174 0.0000000 0.0000000 0.0000000 1.1528712 8 Nb 2.4580174 0.0000000 0.0000000 0.0000000 2.4580174 0.0000000 0.0000000 0.0000000 1.1528712 ---------------------------------------------------------------------------- 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: 0.00000003 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:43:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:43:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.963645060103812 0.000000000000000 0.000000000000000 b -1.481822530051906 2.566591909850161 0.000000000000000 c 0.000000000000000 0.000000000000000 11.544230550000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.63671970576892 15.999 2 O 0.66666666666667 0.33333333333333 0.13671970576892 15.999 3 O 0.33333333333333 0.66666666666667 0.86328029423108 15.999 4 O 0.66666666666667 0.33333333333333 0.36328029423108 15.999 5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 7 Nb 0.33333333333333 0.66666666666667 0.25000000000000 92.906 8 Nb 0.66666666666667 0.33333333333333 0.75000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.854580240415247 0.000000000000000 0.000000000000000 b -5.927290120207624 10.266367639400643 0.000000000000000 c 0.000000000000000 0.000000000000000 11.544230550000000 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.63671970576892 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.63671970576892 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.63671970576892 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.63671970576892 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.63671970576892 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.63671970576892 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.63671970576892 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.63671970576892 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.63671970576892 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.63671970576892 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.63671970576892 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.63671970576892 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.63671970576892 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.63671970576892 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.63671970576892 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.63671970576892 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.13671970576892 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.13671970576892 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.13671970576892 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.13671970576892 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.13671970576892 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.13671970576892 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.13671970576892 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.13671970576892 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.13671970576892 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.13671970576892 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.13671970576892 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.13671970576892 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.13671970576892 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.13671970576892 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.13671970576892 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.13671970576892 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.86328029423108 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.86328029423108 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.86328029423108 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.86328029423108 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.86328029423108 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.86328029423108 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.86328029423108 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.86328029423108 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.86328029423108 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.86328029423108 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.86328029423108 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.86328029423108 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.86328029423108 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.86328029423108 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.86328029423108 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.86328029423108 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.36328029423108 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.36328029423108 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.36328029423108 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.36328029423108 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.36328029423108 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.36328029423108 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.36328029423108 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.36328029423108 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.36328029423108 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.36328029423108 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.36328029423108 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.36328029423108 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.36328029423108 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.36328029423108 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.36328029423108 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.36328029423108 15.999 > 49 65 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 65 66 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 65 67 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 65 68 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 65 69 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 65 70 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 65 71 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 65 72 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 65 73 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 65 74 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 65 75 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 65 76 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 65 77 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 65 78 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 65 79 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 65 80 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 65 81 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 81 82 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 81 83 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 81 84 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 81 85 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 81 86 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 81 87 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 81 88 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 81 89 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 81 90 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 81 91 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 81 92 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 81 93 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 81 94 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 81 95 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 81 96 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 81 97 Nb 0.08333333333333 0.16666666666667 0.25000000000000 92.906 > 97 98 Nb 0.33333333333333 0.16666666666667 0.25000000000000 92.906 > 97 99 Nb 0.58333333333333 0.16666666666667 0.25000000000000 92.906 > 97 100 Nb 0.83333333333333 0.16666666666667 0.25000000000000 92.906 > 97 101 Nb 0.08333333333333 0.41666666666667 0.25000000000000 92.906 > 97 102 Nb 0.33333333333333 0.41666666666667 0.25000000000000 92.906 > 97 103 Nb 0.58333333333333 0.41666666666667 0.25000000000000 92.906 > 97 104 Nb 0.83333333333333 0.41666666666667 0.25000000000000 92.906 > 97 105 Nb 0.08333333333333 0.66666666666667 0.25000000000000 92.906 > 97 106 Nb 0.33333333333333 0.66666666666667 0.25000000000000 92.906 > 97 107 Nb 0.58333333333333 0.66666666666667 0.25000000000000 92.906 > 97 108 Nb 0.83333333333333 0.66666666666667 0.25000000000000 92.906 > 97 109 Nb 0.08333333333333 0.91666666666667 0.25000000000000 92.906 > 97 110 Nb 0.33333333333333 0.91666666666667 0.25000000000000 92.906 > 97 111 Nb 0.58333333333333 0.91666666666667 0.25000000000000 92.906 > 97 112 Nb 0.83333333333333 0.91666666666667 0.25000000000000 92.906 > 97 113 Nb 0.16666666666667 0.08333333333333 0.75000000000000 92.906 > 113 114 Nb 0.41666666666667 0.08333333333333 0.75000000000000 92.906 > 113 115 Nb 0.66666666666667 0.08333333333333 0.75000000000000 92.906 > 113 116 Nb 0.91666666666667 0.08333333333333 0.75000000000000 92.906 > 113 117 Nb 0.16666666666667 0.33333333333333 0.75000000000000 92.906 > 113 118 Nb 0.41666666666667 0.33333333333333 0.75000000000000 92.906 > 113 119 Nb 0.66666666666667 0.33333333333333 0.75000000000000 92.906 > 113 120 Nb 0.91666666666667 0.33333333333333 0.75000000000000 92.906 > 113 121 Nb 0.16666666666667 0.58333333333333 0.75000000000000 92.906 > 113 122 Nb 0.41666666666667 0.58333333333333 0.75000000000000 92.906 > 113 123 Nb 0.66666666666667 0.58333333333333 0.75000000000000 92.906 > 113 124 Nb 0.91666666666667 0.58333333333333 0.75000000000000 92.906 > 113 125 Nb 0.16666666666667 0.83333333333333 0.75000000000000 92.906 > 113 126 Nb 0.41666666666667 0.83333333333333 0.75000000000000 92.906 > 113 127 Nb 0.66666666666667 0.83333333333333 0.75000000000000 92.906 > 113 128 Nb 0.91666666666667 0.83333333333333 0.75000000000000 92.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.3552142 0.0000000 0.0000000 -0.0000000 10.3552142 0.0000000 0.0000000 0.0000000 3.5284242 -------------------------- Born effective charges -------------------------- 1 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 2 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 3 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 4 O -1.7061855 -0.0000000 0.0000000 -0.0000000 -1.7061855 0.0000000 0.0000000 0.0000000 -1.3733186 5 Na 0.9543537 0.0000000 0.0000000 -0.0000000 0.9543537 0.0000000 0.0000000 0.0000000 1.5937659 6 Na 0.9543537 0.0000000 0.0000000 -0.0000000 0.9543537 0.0000000 0.0000000 0.0000000 1.5937659 7 Nb 2.4580174 0.0000000 0.0000000 0.0000000 2.4580174 0.0000000 0.0000000 0.0000000 1.1528712 8 Nb 2.4580174 0.0000000 0.0000000 0.0000000 2.4580174 0.0000000 0.0000000 0.0000000 1.1528712 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yyy) 0.00000003 (yyy) 0.00000003 (yyy) 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 ... [ 19 19 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: 0.93, Number of G-points: 291, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 8.970 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 12.709 ( 0.000 0.000 0.000) 0.000 12.709 ( 0.000 0.000 0.000) 0.000 12.828 ( 0.000 0.000 0.000) 0.000 12.828 ( 0.000 0.000 0.000) 0.000 13.681 ( 0.000 0.000 0.000) 0.000 13.681 ( 0.000 0.000 0.000) 0.000 13.749 ( 0.000 0.000 0.000) 0.000 13.749 ( 0.000 0.000 0.000) 0.000 18.702 ( 0.000 0.000 0.000) 0.000 18.711 ( 0.000 0.000 0.000) 0.000 19.049 ( 0.000 0.000 0.000) 0.000 20.460 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 31.306 18.074 0.000) 36.149 1.011 ( 42.253 24.395 0.000) 48.789 1.698 ( 70.860 40.911 0.000) 81.822 2.520 ( 18.027 10.408 0.000) 20.815 2.813 ( 39.002 22.518 0.000) 45.035 4.008 ( -9.735 -5.620 0.000) 11.241 5.016 ( 2.038 1.177 0.000) 2.353 5.236 ( 18.725 10.811 0.000) 21.621 5.611 ( 2.286 1.320 0.000) 2.640 5.816 ( 10.554 6.093 0.000) 12.186 8.909 ( -4.979 -2.875 0.000) 5.750 8.927 ( -20.355 -11.752 0.000) 23.504 12.711 ( 0.149 0.086 0.000) 0.172 12.783 ( 6.076 3.508 0.000) 7.016 12.829 ( 0.165 0.095 0.000) 0.190 12.969 ( 10.394 6.001 0.000) 12.002 13.681 ( -0.008 -0.004 0.000) 0.009 13.748 ( -0.071 -0.041 0.000) 0.083 13.939 ( 17.926 10.350 0.000) 20.699 15.236 ( -3.651 -2.108 0.000) 4.216 18.604 ( -7.884 -4.552 0.000) 9.104 18.611 ( -8.394 -4.846 0.000) 9.692 18.658 ( -29.620 -17.101 0.000) 34.202 20.198 ( -19.708 -11.378 0.000) 22.757 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 36.297 20.956 0.000) 41.913 1.990 ( 40.228 23.225 0.000) 46.451 3.082 ( 28.028 16.182 0.000) 32.364 3.338 ( 67.300 38.856 0.000) 77.712 3.815 ( -4.691 -2.708 0.000) 5.416 3.911 ( 50.330 29.058 0.000) 58.116 5.086 ( 3.745 2.162 0.000) 4.324 5.691 ( 4.442 2.564 0.000) 5.129 5.795 ( 27.123 15.659 0.000) 31.319 6.159 ( 17.764 10.256 0.000) 20.512 8.477 ( -14.893 -8.598 0.000) 17.197 8.748 ( -8.314 -4.800 0.000) 9.600 12.716 ( 0.247 0.143 0.000) 0.285 12.836 ( 0.438 0.253 0.000) 0.506 12.979 ( 9.983 5.764 0.000) 11.528 13.235 ( 10.832 6.254 0.000) 12.507 13.678 ( -0.273 -0.158 0.000) 0.316 13.745 ( -0.190 -0.109 0.000) 0.219 14.346 ( 14.123 8.154 0.000) 16.308 15.106 ( -7.297 -4.213 0.000) 8.426 17.841 ( -35.710 -20.617 0.000) 41.235 18.321 ( -15.856 -9.155 0.000) 18.309 18.367 ( -11.454 -6.613 0.000) 13.226 19.660 ( -23.849 -13.769 0.000) 27.538 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.16 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 40.142 23.176 0.000) 46.352 2.907 ( 36.988 21.355 0.000) 42.710 3.796 ( 31.463 18.165 0.000) 36.330 3.839 ( 7.223 4.170 0.000) 8.340 4.870 ( 61.854 35.711 0.000) 71.423 5.090 ( 47.730 27.557 0.000) 55.114 5.189 ( 4.913 2.837 0.000) 5.673 5.820 ( 6.428 3.711 0.000) 7.422 6.468 ( 28.943 16.710 0.000) 33.420 6.626 ( 21.078 12.170 0.000) 24.339 8.265 ( -3.168 -1.829 0.000) 3.658 8.531 ( -9.670 -5.583 0.000) 11.166 12.722 ( 0.315 0.182 0.000) 0.363 12.851 ( 0.802 0.463 0.000) 0.926 13.235 ( 11.326 6.539 0.000) 13.078 13.457 ( 7.875 4.546 0.000) 9.093 13.665 ( -0.962 -0.556 0.000) 1.111 13.738 ( -0.446 -0.257 0.000) 0.515 14.560 ( 3.808 2.198 0.000) 4.397 14.902 ( -9.448 -5.455 0.000) 10.909 17.082 ( -27.019 -15.600 0.000) 31.199 17.873 ( -21.665 -12.508 0.000) 25.017 18.093 ( -11.286 -6.516 0.000) 13.032 19.101 ( -23.459 -13.544 0.000) 27.088 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.382 ( 41.216 23.796 0.000) 47.592 3.733 ( 32.552 18.794 0.000) 37.588 4.159 ( 19.620 11.328 0.000) 22.656 4.545 ( 31.360 18.106 0.000) 36.212 5.314 ( 5.488 3.169 0.000) 6.337 5.995 ( 8.372 4.834 0.000) 9.667 6.109 ( 37.251 21.507 0.000) 43.013 6.250 ( 53.778 31.049 0.000) 62.098 7.135 ( 26.795 15.470 0.000) 30.941 7.146 ( 23.135 13.357 0.000) 26.714 8.304 ( -9.280 -5.358 0.000) 10.716 8.314 ( 7.238 4.179 0.000) 8.358 12.731 ( 0.409 0.236 0.000) 0.473 12.874 ( 1.122 0.648 0.000) 1.295 13.501 ( 10.800 6.236 0.000) 12.471 13.618 ( 5.929 3.423 0.000) 6.846 13.630 ( -1.976 -1.141 0.000) 2.282 13.721 ( -1.051 -0.607 0.000) 1.214 14.550 ( -3.727 -2.152 0.000) 4.303 14.687 ( -8.032 -4.637 0.000) 9.274 16.590 ( -14.749 -8.515 0.000) 17.031 17.313 ( -25.279 -14.595 0.000) 29.190 17.838 ( -10.331 -5.965 0.000) 11.929 18.528 ( -25.451 -14.694 0.000) 29.388 ======================= Grid point 5 (6/120) ======================= q-point: ( 0.26 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.336 ( 38.682 22.333 0.000) 44.666 4.438 ( 26.729 15.432 0.000) 30.864 4.752 ( 30.009 17.325 0.000) 34.651 5.266 ( 29.281 16.906 0.000) 33.811 5.445 ( 5.505 3.178 0.000) 6.357 6.218 ( 10.517 6.072 0.000) 12.145 6.796 ( 20.337 11.741 0.000) 23.483 7.329 ( 33.726 19.472 0.000) 38.944 7.698 ( 18.565 10.719 0.000) 21.437 7.791 ( 34.259 19.779 0.000) 39.559 8.122 ( -3.998 -2.308 0.000) 4.616 8.617 ( 18.475 10.667 0.000) 21.333 12.742 ( 0.530 0.306 0.000) 0.612 12.903 ( 1.280 0.739 0.000) 1.478 13.570 ( -3.084 -1.781 0.000) 3.561 13.685 ( -2.051 -1.184 0.000) 2.369 13.725 ( 6.422 3.708 0.000) 7.416 13.754 ( 7.149 4.127 0.000) 8.255 14.440 ( -4.201 -2.425 0.000) 4.851 14.545 ( -3.891 -2.246 0.000) 4.493 16.351 ( -6.270 -3.620 0.000) 7.240 16.698 ( -26.062 -15.047 0.000) 30.094 17.597 ( -10.192 -5.885 0.000) 11.769 17.882 ( -29.214 -16.867 0.000) 33.733 ======================= Grid point 6 (7/120) ======================= q-point: ( 0.32 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.988 ( 19.577 11.303 0.000) 22.606 5.197 ( 34.198 19.744 0.000) 39.488 5.543 ( 35.447 20.465 0.000) 40.931 5.570 ( 5.012 2.894 0.000) 5.787 5.920 ( 25.712 14.845 0.000) 29.690 6.493 ( 12.617 7.285 0.000) 14.569 7.099 ( 6.455 3.727 0.000) 7.453 7.798 ( -5.514 -3.183 0.000) 6.367 7.890 ( 17.485 10.095 0.000) 20.189 8.324 ( 16.359 9.445 0.000) 18.890 8.692 ( 37.527 21.666 0.000) 43.332 9.159 ( 25.976 14.997 0.000) 29.994 12.756 ( 0.616 0.355 0.000) 0.711 12.933 ( 1.227 0.709 0.000) 1.417 13.486 ( -3.983 -2.300 0.000) 4.599 13.624 ( -3.118 -1.800 0.000) 3.601 13.810 ( 1.566 0.904 0.000) 1.809 13.931 ( 6.322 3.650 0.000) 7.300 14.387 ( -0.168 -0.097 0.000) 0.194 14.499 ( -0.149 -0.086 0.000) 0.172 16.109 ( -22.924 -13.235 0.000) 26.471 16.261 ( -1.808 -1.044 0.000) 2.088 17.155 ( -31.636 -18.265 0.000) 36.530 17.351 ( -10.582 -6.109 0.000) 12.219 ======================= Grid point 7 (8/120) ======================= q-point: ( 0.37 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.364 ( 12.394 7.155 0.000) 14.311 5.678 ( 4.041 2.333 0.000) 4.666 5.958 ( 29.700 17.147 0.000) 34.294 6.362 ( 32.583 18.812 0.000) 37.623 6.471 ( 20.568 11.875 0.000) 23.749 6.802 ( 12.957 7.481 0.000) 14.961 7.160 ( -0.247 -0.142 0.000) 0.285 7.653 ( -5.731 -3.309 0.000) 6.618 8.235 ( 12.096 6.984 0.000) 13.967 8.680 ( 12.826 7.405 0.000) 14.811 9.476 ( 28.024 16.180 0.000) 32.360 9.780 ( 25.197 14.547 0.000) 29.095 12.770 ( 0.602 0.348 0.000) 0.695 12.959 ( 0.984 0.568 0.000) 1.136 13.387 ( -4.220 -2.436 0.000) 4.873 13.542 ( -3.658 -2.112 0.000) 4.224 13.787 ( -3.724 -2.150 0.000) 4.300 14.034 ( 2.103 1.214 0.000) 2.429 14.422 ( 2.708 1.564 0.000) 3.127 14.527 ( 2.194 1.267 0.000) 2.533 15.652 ( -15.009 -8.665 0.000) 17.331 16.253 ( 1.075 0.621 0.000) 1.242 16.422 ( -29.147 -16.828 0.000) 33.656 17.098 ( -10.671 -6.161 0.000) 12.322 ======================= Grid point 8 (9/120) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.586 ( 6.603 3.812 0.000) 7.624 5.758 ( 2.639 1.524 0.000) 3.047 6.563 ( 20.271 11.704 0.000) 23.407 6.879 ( 13.602 7.853 0.000) 15.707 7.038 ( 23.387 13.503 0.000) 27.005 7.078 ( 9.779 5.646 0.000) 11.292 7.125 ( -2.070 -1.195 0.000) 2.390 7.554 ( -2.069 -1.195 0.000) 2.389 8.468 ( 7.522 4.343 0.000) 8.685 8.917 ( 7.124 4.113 0.000) 8.226 10.010 ( 17.042 9.839 0.000) 19.678 10.300 ( 17.772 10.261 0.000) 20.521 12.783 ( 0.449 0.259 0.000) 0.519 12.978 ( 0.618 0.357 0.000) 0.714 13.295 ( -3.340 -1.929 0.000) 3.857 13.459 ( -3.072 -1.773 0.000) 3.547 13.647 ( -7.198 -4.156 0.000) 8.311 14.023 ( -2.794 -1.613 0.000) 3.226 14.497 ( 3.242 1.872 0.000) 3.744 14.583 ( 2.094 1.209 0.000) 2.418 15.412 ( -5.451 -3.147 0.000) 6.295 15.830 ( -19.949 -11.517 0.000) 23.035 16.309 ( 3.564 2.058 0.000) 4.115 16.853 ( -9.835 -5.678 0.000) 11.356 ======================= Grid point 9 (10/120) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.687 ( 2.061 1.190 0.000) 2.380 5.801 ( 0.919 0.531 0.000) 1.062 6.876 ( 6.102 3.523 0.000) 7.046 7.085 ( -1.024 -0.591 0.000) 1.182 7.101 ( 4.831 2.789 0.000) 5.578 7.241 ( 3.600 2.079 0.000) 4.157 7.411 ( 7.205 4.160 0.000) 8.319 7.569 ( 2.572 1.485 0.000) 2.970 8.588 ( 2.575 1.487 0.000) 2.974 9.023 ( 2.042 1.179 0.000) 2.358 10.281 ( 5.783 3.339 0.000) 6.677 10.590 ( 6.318 3.648 0.000) 7.295 12.791 ( 0.168 0.097 0.000) 0.194 12.988 ( 0.208 0.120 0.000) 0.240 13.238 ( -1.287 -0.743 0.000) 1.486 13.407 ( -1.217 -0.703 0.000) 1.405 13.505 ( -3.638 -2.101 0.000) 4.201 13.942 ( -2.681 -1.548 0.000) 3.096 14.559 ( 1.659 0.958 0.000) 1.916 14.614 ( 0.522 0.301 0.000) 0.603 15.371 ( 1.526 0.881 0.000) 1.762 15.493 ( -8.914 -5.146 0.000) 10.293 16.413 ( 4.619 2.667 0.000) 5.333 16.647 ( -6.803 -3.928 0.000) 7.856 ======================= Grid point 20 (11/120) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 20.155 34.910 0.000) 40.310 1.749 ( 24.139 41.810 0.000) 48.278 2.810 ( 26.351 45.642 0.000) 52.702 3.005 ( 28.273 48.969 0.000) 56.545 3.586 ( 28.043 48.571 0.000) 56.086 3.851 ( -4.152 -7.191 0.000) 8.303 5.068 ( 2.195 3.802 0.000) 4.390 5.623 ( 14.635 25.348 0.000) 29.269 5.668 ( 2.428 4.206 0.000) 4.857 6.048 ( 9.233 15.991 0.000) 18.465 8.581 ( -10.255 -17.762 0.000) 20.510 8.799 ( -4.404 -7.628 0.000) 8.807 12.720 ( 0.306 0.529 0.000) 0.611 12.818 ( 0.127 0.219 0.000) 0.253 12.928 ( 5.168 8.952 0.000) 10.337 13.165 ( 6.633 11.489 0.000) 13.266 13.685 ( 0.130 0.226 0.000) 0.261 13.745 ( -0.096 -0.167 0.000) 0.192 14.248 ( 9.363 16.218 0.000) 18.726 15.148 ( -3.762 -6.516 0.000) 7.524 18.070 ( -20.854 -36.120 0.000) 41.708 18.416 ( -8.082 -13.998 0.000) 16.164 18.438 ( -6.350 -10.999 0.000) 12.700 19.811 ( -13.708 -23.742 0.000) 27.415 ======================= Grid point 21 (12/120) ======================= q-point: ( 0.11 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( 29.535 33.933 0.000) 44.986 2.621 ( 28.154 35.803 0.000) 45.546 3.526 ( 24.453 27.272 0.000) 36.629 3.792 ( 2.032 1.779 0.000) 2.701 4.352 ( 47.297 55.771 0.000) 73.126 4.661 ( 37.937 41.506 0.000) 56.231 5.167 ( 3.303 5.742 0.000) 6.624 5.782 ( 4.319 6.453 0.000) 7.765 6.215 ( 21.976 24.191 0.000) 32.682 6.442 ( 15.410 16.739 0.000) 22.753 8.307 ( -5.446 -6.408 0.000) 8.410 8.611 ( -7.113 -8.254 0.000) 10.896 12.729 ( -0.149 0.953 0.000) 0.965 12.826 ( 1.191 -0.786 0.000) 1.426 13.148 ( 8.105 10.086 0.000) 12.939 13.391 ( 6.720 8.181 0.000) 10.586 13.685 ( -0.757 0.763 0.000) 1.075 13.742 ( -0.095 -0.201 0.000) 0.223 14.506 ( 5.693 5.890 0.000) 8.192 14.975 ( -6.768 -8.397 0.000) 10.785 17.325 ( -23.473 -27.239 0.000) 35.958 18.047 ( -14.999 -17.355 0.000) 22.938 18.187 ( -8.768 -10.361 0.000) 13.573 19.297 ( -17.741 -20.544 0.000) 27.144 ======================= Grid point 22 (13/120) ======================= q-point: ( 0.16 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 34.342 32.657 0.000) 47.391 3.459 ( 27.131 31.149 0.000) 41.308 3.985 ( 12.651 10.522 0.000) 16.455 4.262 ( 26.441 26.961 0.000) 37.763 5.298 ( 3.498 7.818 0.000) 8.565 5.691 ( 34.218 27.360 0.000) 43.811 5.722 ( 47.094 45.023 0.000) 65.153 5.969 ( 8.244 13.190 0.000) 15.554 6.861 ( 23.955 20.829 0.000) 31.744 6.917 ( 18.944 15.856 0.000) 24.704 8.263 ( 2.681 2.187 0.000) 3.460 8.391 ( -8.032 -7.942 0.000) 11.295 12.735 ( -0.190 1.044 0.000) 1.061 12.845 ( 1.834 -0.818 0.000) 2.008 13.405 ( 9.015 9.522 0.000) 13.112 13.568 ( 5.220 6.102 0.000) 8.030 13.669 ( -2.170 0.946 0.000) 2.367 13.736 ( -0.559 0.069 0.000) 0.563 14.563 ( -0.803 -2.288 0.000) 2.425 14.756 ( -7.327 -8.584 0.000) 11.286 16.744 ( -16.101 -16.082 0.000) 22.757 17.542 ( -20.092 -19.515 0.000) 28.009 17.930 ( -8.755 -9.172 0.000) 12.680 18.758 ( -20.229 -19.737 0.000) 28.262 ======================= Grid point 23 (14/120) ======================= q-point: ( 0.21 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.941 ( 35.311 30.000 0.000) 46.334 4.210 ( 23.506 26.876 0.000) 35.705 4.447 ( 23.243 16.730 0.000) 28.638 4.999 ( 25.591 25.954 0.000) 36.449 5.448 ( 3.000 10.138 0.000) 10.573 6.127 ( 9.105 8.828 0.000) 12.682 6.566 ( 23.474 21.414 0.000) 31.774 6.922 ( 39.384 32.014 0.000) 50.754 7.462 ( 25.160 18.177 0.000) 31.039 7.466 ( 21.820 16.258 0.000) 27.210 8.177 ( -6.841 -6.821 0.000) 9.660 8.449 ( 12.055 9.290 0.000) 15.219 12.745 ( -0.007 1.126 0.000) 1.126 12.874 ( 2.121 -0.453 0.000) 2.169 13.626 ( -3.627 0.680 0.000) 3.690 13.650 ( 8.094 8.038 0.000) 11.407 13.709 ( 4.232 5.478 0.000) 6.923 13.719 ( -1.794 0.386 0.000) 1.835 14.470 ( -3.727 -5.348 0.000) 6.518 14.570 ( -4.101 -6.596 0.000) 7.767 16.416 ( -7.738 -8.064 0.000) 11.176 16.952 ( -22.757 -20.291 0.000) 30.490 17.685 ( -8.510 -8.922 0.000) 12.330 18.157 ( -23.986 -21.526 0.000) 32.229 ======================= Grid point 24 (15/120) ======================= q-point: ( 0.26 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.832 ( 17.717 22.410 0.000) 28.567 4.833 ( 32.521 25.653 0.000) 41.421 5.121 ( 30.521 17.803 0.000) 35.334 5.621 ( 3.163 14.698 0.000) 15.034 5.690 ( 22.879 24.316 0.000) 33.387 6.395 ( 9.733 11.507 0.000) 15.072 7.017 ( 10.017 9.393 0.000) 13.732 7.660 ( 20.938 12.626 0.000) 24.450 7.835 ( 0.721 0.947 0.000) 1.190 8.134 ( 12.048 4.842 0.000) 12.985 8.273 ( 36.543 26.321 0.000) 45.035 8.883 ( 21.907 14.946 0.000) 26.520 12.759 ( 0.133 1.412 0.000) 1.419 12.909 ( 2.024 0.167 0.000) 2.031 13.555 ( -4.871 0.204 0.000) 4.875 13.676 ( -3.429 0.302 0.000) 3.443 13.805 ( 2.201 4.479 0.000) 4.991 13.869 ( 6.283 6.353 0.000) 8.935 14.374 ( -0.835 -3.903 0.000) 3.992 14.479 ( -0.097 -4.095 0.000) 4.096 16.270 ( -2.440 -4.271 0.000) 4.919 16.343 ( -22.089 -19.347 0.000) 29.364 17.439 ( -8.634 -9.537 0.000) 12.865 17.464 ( -27.500 -23.849 0.000) 36.401 ======================= Grid point 25 (16/120) ======================= q-point: ( 0.32 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.290 ( 10.697 17.816 0.000) 20.780 5.603 ( 20.434 13.781 0.000) 24.647 5.662 ( 17.902 15.251 0.000) 23.517 6.054 ( 24.897 25.400 0.000) 35.568 6.298 ( 18.510 21.834 0.000) 28.624 6.706 ( 10.382 13.650 0.000) 17.150 7.166 ( 1.216 2.918 0.000) 3.161 7.716 ( -5.998 -4.708 0.000) 7.624 8.065 ( 14.857 6.899 0.000) 16.380 8.495 ( 15.865 6.890 0.000) 17.297 9.134 ( 31.200 20.860 0.000) 37.532 9.475 ( 25.586 15.172 0.000) 29.746 12.778 ( 0.060 1.940 0.000) 1.941 12.947 ( 1.526 1.018 0.000) 1.835 13.461 ( -5.551 -0.190 0.000) 5.555 13.605 ( -4.602 -0.091 0.000) 4.603 13.842 ( -2.371 2.088 0.000) 3.159 14.012 ( 3.331 4.071 0.000) 5.260 14.367 ( 3.071 -1.909 0.000) 3.616 14.476 ( 2.987 -2.142 0.000) 3.676 15.807 ( -16.732 -16.059 0.000) 23.191 16.223 ( 0.906 -2.631 0.000) 2.783 16.717 ( -27.697 -24.319 0.000) 36.858 17.183 ( -8.655 -10.283 0.000) 13.440 ======================= Grid point 26 (17/120) ======================= q-point: ( 0.37 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.584 ( 4.301 13.952 0.000) 14.600 5.778 ( 1.272 7.890 0.000) 7.991 6.320 ( 23.644 17.756 0.000) 29.568 6.761 ( 25.538 19.041 0.000) 31.855 6.778 ( 12.283 17.289 0.000) 21.208 7.020 ( 8.215 13.487 0.000) 15.792 7.171 ( -2.193 2.239 0.000) 3.134 7.581 ( -3.654 -3.562 0.000) 5.103 8.347 ( 10.730 3.839 0.000) 11.396 8.789 ( 11.171 3.009 0.000) 11.569 9.779 ( 21.654 12.999 0.000) 25.256 10.047 ( 22.335 11.066 0.000) 24.926 12.800 ( -0.303 2.715 0.000) 2.732 12.983 ( 0.657 2.089 0.000) 2.189 13.361 ( -5.226 -0.076 0.000) 5.227 13.519 ( -4.656 -0.167 0.000) 4.659 13.753 ( -7.789 -1.326 0.000) 7.902 14.056 ( -1.418 0.835 0.000) 1.646 14.427 ( 4.900 -1.143 0.000) 5.031 14.524 ( 4.088 -1.636 0.000) 4.403 15.453 ( -7.276 -10.652 0.000) 12.900 16.033 ( -21.577 -20.850 0.000) 30.005 16.243 ( 3.760 -1.692 0.000) 4.123 16.927 ( -8.002 -10.497 0.000) 13.199 ======================= Grid point 27 (18/120) ======================= q-point: ( 0.42 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.741 ( -0.746 11.070 0.000) 11.096 5.855 ( -1.743 7.974 0.000) 8.163 6.786 ( 11.603 9.753 0.000) 15.158 7.033 ( 2.871 2.720 0.000) 3.955 7.181 ( -0.327 11.165 0.000) 11.170 7.267 ( 2.080 12.523 0.000) 12.694 7.278 ( 14.591 8.944 0.000) 17.114 7.541 ( 1.681 0.449 0.000) 1.740 8.522 ( 6.173 0.991 0.000) 6.252 8.952 ( 6.066 -0.779 0.000) 6.115 10.170 ( 11.596 5.546 0.000) 12.855 10.452 ( 13.459 4.300 0.000) 14.130 12.821 ( -1.054 3.686 0.000) 3.833 13.011 ( -0.564 3.129 0.000) 3.180 13.283 ( -3.696 0.809 0.000) 3.783 13.447 ( -3.355 0.506 0.000) 3.393 13.581 ( -7.614 -2.387 0.000) 7.979 13.989 ( -4.445 -1.708 0.000) 4.762 14.501 ( 4.515 -1.457 0.000) 4.745 14.569 ( 3.086 -2.576 0.000) 4.020 15.319 ( 1.092 -6.043 0.000) 6.141 15.568 ( -10.447 -13.780 0.000) 17.293 16.320 ( 6.344 -1.033 0.000) 6.428 16.694 ( -6.228 -9.724 0.000) 11.548 ======================= Grid point 28 (19/120) ======================= q-point: ( 0.47 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.790 ( -4.997 8.655 0.000) 9.994 5.880 ( -4.104 7.108 0.000) 8.207 6.930 ( -1.054 1.826 0.000) 2.108 7.048 ( 0.634 -1.098 0.000) 1.268 7.258 ( -6.045 10.470 0.000) 12.090 7.353 ( -5.088 8.812 0.000) 10.175 7.437 ( 0.793 -1.376 0.000) 1.588 7.597 ( -0.488 0.842 0.000) 0.973 8.583 ( 1.128 -1.955 0.000) 2.257 8.999 ( 1.992 -3.451 0.000) 3.984 10.302 ( 0.754 -1.306 0.000) 1.508 10.595 ( 1.775 -3.074 0.000) 3.550 12.832 ( -2.264 3.922 0.000) 4.529 13.023 ( -1.880 3.256 0.000) 3.760 13.254 ( -1.287 2.229 0.000) 2.574 13.418 ( -1.047 1.813 0.000) 2.094 13.492 ( -0.485 0.838 0.000) 0.969 13.928 ( -0.114 0.198 0.000) 0.229 14.539 ( 1.681 -2.913 0.000) 3.364 14.580 ( 2.042 -3.536 0.000) 4.083 15.336 ( 3.506 -6.083 0.000) 7.021 15.375 ( 2.576 -4.452 0.000) 5.143 16.408 ( 2.206 -3.815 0.000) 4.407 16.551 ( 2.668 -4.630 0.000) 5.344 ======================= Grid point 41 (20/120) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 23.535 40.764 0.000) 47.070 3.385 ( 21.693 37.574 0.000) 43.386 3.926 ( 6.835 11.839 0.000) 13.671 4.163 ( 19.542 33.848 0.000) 39.085 5.314 ( 4.830 8.366 0.000) 9.660 5.516 ( 22.441 38.870 0.000) 44.883 5.529 ( 33.200 57.503 0.000) 66.399 5.969 ( 7.489 12.971 0.000) 14.977 6.748 ( 15.627 27.067 0.000) 31.254 6.825 ( 11.668 20.210 0.000) 23.336 8.252 ( 0.795 1.377 0.000) 1.590 8.422 ( -5.740 -9.942 0.000) 11.481 12.749 ( 0.542 0.939 0.000) 1.085 12.815 ( -0.064 -0.112 0.000) 0.129 13.374 ( 6.687 11.583 0.000) 13.375 13.554 ( 4.376 7.579 0.000) 8.752 13.703 ( 0.389 0.674 0.000) 0.778 13.737 ( -0.109 -0.188 0.000) 0.217 14.554 ( -0.774 -1.340 0.000) 1.548 14.775 ( -6.103 -10.571 0.000) 12.206 16.808 ( -12.560 -21.755 0.000) 25.120 17.621 ( -13.765 -23.842 0.000) 27.530 17.961 ( -6.597 -11.426 0.000) 13.193 18.837 ( -14.030 -24.301 0.000) 28.060 ======================= Grid point 42 (21/120) ======================= q-point: ( 0.16 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.719 ( 28.055 37.328 0.000) 46.695 4.133 ( 20.899 33.485 0.000) 39.472 4.283 ( 15.522 18.726 0.000) 24.323 4.880 ( 22.004 32.703 0.000) 39.417 5.503 ( 4.660 11.949 0.000) 12.825 6.060 ( 10.576 13.263 0.000) 16.963 6.440 ( 18.778 27.457 0.000) 33.264 6.654 ( 33.011 43.089 0.000) 54.281 7.276 ( 17.225 19.945 0.000) 26.354 7.298 ( 17.704 21.372 0.000) 27.753 8.214 ( -6.367 -9.109 0.000) 11.114 8.373 ( 7.214 8.938 0.000) 11.486 12.765 ( -0.347 1.833 0.000) 1.866 12.827 ( 1.937 -0.714 0.000) 2.064 13.610 ( 6.998 10.239 0.000) 12.401 13.698 ( -2.479 1.744 0.000) 3.031 13.701 ( 3.994 6.754 0.000) 7.847 13.739 ( 0.237 0.095 0.000) 0.255 14.471 ( -3.299 -6.021 0.000) 6.866 14.565 ( -5.101 -9.605 0.000) 10.876 16.456 ( -7.971 -11.736 0.000) 14.187 17.085 ( -18.079 -24.749 0.000) 30.649 17.722 ( -7.317 -11.017 0.000) 13.225 18.293 ( -18.651 -25.653 0.000) 31.717 ======================= Grid point 43 (22/120) ======================= q-point: ( 0.21 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.584 ( 28.405 32.053 0.000) 42.828 4.796 ( 17.054 29.350 0.000) 33.945 4.844 ( 23.315 21.920 0.000) 32.001 5.594 ( 20.778 31.679 0.000) 37.885 5.725 ( 4.138 16.540 0.000) 17.050 6.363 ( 9.280 14.145 0.000) 16.917 6.948 ( 11.645 15.307 0.000) 19.234 7.441 ( 19.868 17.540 0.000) 26.503 7.778 ( 12.707 13.187 0.000) 18.312 7.962 ( 30.704 30.762 0.000) 43.463 8.035 ( -1.485 -6.144 0.000) 6.321 8.702 ( 15.713 15.232 0.000) 21.884 12.779 ( -0.291 2.278 0.000) 2.297 12.866 ( 2.768 -0.015 0.000) 2.768 13.653 ( -4.603 1.841 0.000) 4.957 13.735 ( -1.672 1.009 0.000) 1.953 13.814 ( 4.156 7.541 0.000) 8.611 13.841 ( 4.698 7.283 0.000) 8.666 14.348 ( -2.511 -6.168 0.000) 6.659 14.424 ( -0.698 -7.387 0.000) 7.420 16.265 ( -3.500 -6.636 0.000) 7.502 16.492 ( -19.729 -24.306 0.000) 31.305 17.472 ( -7.712 -11.837 0.000) 14.127 17.645 ( -23.078 -28.371 0.000) 36.572 ======================= Grid point 44 (23/120) ======================= q-point: ( 0.26 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.326 ( 10.967 24.957 0.000) 27.261 5.364 ( 25.786 25.190 0.000) 36.048 5.487 ( 21.916 19.373 0.000) 29.251 6.028 ( 9.208 23.418 0.000) 25.163 6.252 ( 17.103 30.047 0.000) 34.574 6.693 ( 9.639 17.311 0.000) 19.813 7.178 ( 2.935 6.564 0.000) 7.190 7.772 ( -6.260 -5.452 0.000) 8.301 7.864 ( 15.438 7.693 0.000) 17.248 8.277 ( 16.234 7.335 0.000) 17.814 8.822 ( 30.294 26.300 0.000) 40.118 9.209 ( 21.770 16.329 0.000) 27.213 12.803 ( -0.000 2.970 0.000) 2.970 12.922 ( 2.684 1.408 0.000) 3.031 13.574 ( -6.157 1.599 0.000) 6.361 13.694 ( -4.236 1.258 0.000) 4.419 13.908 ( -0.492 5.298 0.000) 5.321 13.999 ( 4.034 6.116 0.000) 7.327 14.284 ( 1.879 -4.788 0.000) 5.143 14.383 ( 3.002 -5.147 0.000) 5.958 15.915 ( -17.431 -22.196 0.000) 28.222 16.177 ( -0.227 -4.753 0.000) 4.758 16.908 ( -25.319 -30.191 0.000) 39.402 17.206 ( -7.780 -13.129 0.000) 15.260 ======================= Grid point 45 (24/120) ======================= q-point: ( 0.32 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.696 ( 4.273 21.107 0.000) 21.535 5.836 ( 6.040 13.730 0.000) 15.000 6.106 ( 23.365 22.819 0.000) 32.659 6.560 ( 20.462 23.288 0.000) 31.000 6.790 ( 10.645 24.377 0.000) 26.600 7.041 ( 8.264 17.806 0.000) 19.630 7.248 ( -0.799 7.712 0.000) 7.753 7.611 ( -4.856 -5.254 0.000) 7.154 8.173 ( 12.868 3.642 0.000) 13.373 8.596 ( 13.310 2.780 0.000) 13.597 9.527 ( 23.380 17.092 0.000) 28.961 9.761 ( 22.577 12.297 0.000) 25.709 12.840 ( -0.011 4.169 0.000) 4.169 12.988 ( 1.991 3.286 0.000) 3.842 13.475 ( -6.570 1.435 0.000) 6.725 13.616 ( -5.541 1.124 0.000) 5.654 13.888 ( -6.545 2.162 0.000) 6.893 14.090 ( 0.201 3.326 0.000) 3.332 14.307 ( 5.265 -3.901 0.000) 6.553 14.411 ( 5.046 -4.171 0.000) 6.547 15.458 ( -9.859 -17.859 0.000) 20.400 16.153 ( 2.618 -4.179 0.000) 4.932 16.168 ( -22.350 -28.797 0.000) 36.453 16.932 ( -7.143 -13.996 0.000) 15.714 ======================= Grid point 46 (25/120) ======================= q-point: ( 0.37 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.920 ( -1.544 18.349 0.000) 18.414 6.007 ( -1.761 14.287 0.000) 14.395 6.671 ( 15.934 16.137 0.000) 22.678 7.035 ( 0.956 3.772 0.000) 3.891 7.105 ( 17.017 13.481 0.000) 21.710 7.329 ( 2.366 20.889 0.000) 21.022 7.409 ( 1.396 20.042 0.000) 20.091 7.521 ( -0.158 -1.553 0.000) 1.561 8.394 ( 9.239 0.976 0.000) 9.290 8.799 ( 9.134 -2.048 0.000) 9.361 9.998 ( 15.128 8.120 0.000) 17.170 10.219 ( 17.661 5.472 0.000) 18.489 12.888 ( -0.466 5.984 0.000) 6.002 13.057 ( 0.654 5.385 0.000) 5.424 13.381 ( -5.577 1.933 0.000) 5.903 13.532 ( -5.035 1.417 0.000) 5.231 13.727 ( -10.802 -1.322 0.000) 10.883 14.063 ( -4.833 -0.343 0.000) 4.846 14.374 ( 6.356 -3.931 0.000) 7.473 14.458 ( 4.958 -4.827 0.000) 6.919 15.214 ( -0.309 -12.746 0.000) 12.750 15.584 ( -12.442 -22.492 0.000) 25.704 16.184 ( 5.605 -4.011 0.000) 6.893 16.675 ( -5.540 -13.794 0.000) 14.865 ======================= Grid point 47 (26/120) ======================= q-point: ( 0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.024 ( -6.397 16.080 0.000) 17.305 6.082 ( -5.968 13.918 0.000) 15.143 6.954 ( 3.040 6.529 0.000) 7.202 7.039 ( -0.379 -0.412 0.000) 0.560 7.373 ( 5.658 0.941 0.000) 5.736 7.514 ( -5.323 18.644 0.000) 19.389 7.591 ( -5.043 18.855 0.000) 19.518 7.594 ( 3.588 4.033 0.000) 5.398 8.514 ( 4.360 -1.530 0.000) 4.621 8.885 ( 5.374 -5.629 0.000) 7.782 10.233 ( 6.291 0.648 0.000) 6.324 10.473 ( 8.567 -2.183 0.000) 8.841 12.938 ( -2.326 7.607 0.000) 7.955 13.112 ( -1.910 6.601 0.000) 6.872 13.325 ( -3.485 3.138 0.000) 4.689 13.478 ( -3.085 2.455 0.000) 3.943 13.546 ( -6.039 -1.018 0.000) 6.125 13.956 ( -3.916 -1.426 0.000) 4.168 14.438 ( 5.302 -4.590 0.000) 7.013 14.477 ( 3.592 -6.338 0.000) 7.285 15.153 ( 5.914 -10.623 0.000) 12.158 15.282 ( -1.155 -13.413 0.000) 13.463 16.266 ( 7.802 -4.191 0.000) 8.857 16.467 ( -2.187 -11.872 0.000) 12.071 ======================= Grid point 61 (27/120) ======================= q-point: ( 0.16 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.494 ( 21.660 37.517 0.000) 43.321 4.749 ( 15.251 26.416 0.000) 30.503 4.799 ( 17.850 30.918 0.000) 35.701 5.577 ( 20.031 34.695 0.000) 40.062 5.779 ( 8.517 14.753 0.000) 17.035 6.351 ( 9.008 15.602 0.000) 18.015 6.924 ( 10.656 18.457 0.000) 21.313 7.350 ( 13.165 22.803 0.000) 26.331 7.722 ( 11.304 19.579 0.000) 22.608 7.842 ( 21.074 36.502 0.000) 42.149 8.023 ( -5.386 -9.328 0.000) 10.771 8.640 ( 9.888 17.127 0.000) 19.777 12.811 ( 1.367 2.368 0.000) 2.734 12.822 ( 0.415 0.720 0.000) 0.831 13.733 ( -0.008 -0.013 0.000) 0.016 13.734 ( 0.379 0.657 0.000) 0.758 13.813 ( 5.365 9.293 0.000) 10.730 13.840 ( 3.874 6.710 0.000) 7.748 14.345 ( -3.323 -5.755 0.000) 6.645 14.379 ( -4.605 -7.976 0.000) 9.210 16.262 ( -4.259 -7.376 0.000) 8.518 16.543 ( -15.992 -27.700 0.000) 31.985 17.479 ( -7.342 -12.716 0.000) 14.683 17.704 ( -18.349 -31.781 0.000) 36.697 ======================= Grid point 62 (28/120) ======================= q-point: ( 0.21 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.227 ( 21.272 29.961 0.000) 36.744 5.344 ( 19.896 26.805 0.000) 33.382 5.380 ( 13.644 26.915 0.000) 30.176 6.109 ( 8.632 20.365 0.000) 22.119 6.279 ( 18.262 34.530 0.000) 39.062 6.700 ( 10.340 18.154 0.000) 20.892 7.193 ( 4.663 9.195 0.000) 10.310 7.711 ( 11.014 10.215 0.000) 15.021 7.825 ( -6.467 -7.032 0.000) 9.554 8.102 ( 12.706 10.951 0.000) 16.774 8.628 ( 24.605 32.328 0.000) 40.626 9.056 ( 15.306 18.715 0.000) 24.177 12.836 ( -0.079 3.079 0.000) 3.080 12.885 ( 3.354 2.294 0.000) 4.064 13.695 ( -4.594 2.105 0.000) 5.054 13.751 ( -0.280 0.274 0.000) 0.392 13.960 ( 1.735 6.778 0.000) 6.996 13.989 ( 4.653 6.651 0.000) 8.117 14.230 ( -2.455 -5.111 0.000) 5.670 14.278 ( 1.369 -6.512 0.000) 6.654 15.970 ( -16.699 -26.216 0.000) 31.083 16.143 ( -2.000 -5.288 0.000) 5.654 17.000 ( -22.308 -34.217 0.000) 40.847 17.203 ( -8.008 -14.288 0.000) 16.379 ======================= Grid point 63 (29/120) ======================= q-point: ( 0.26 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.824 ( 14.569 21.079 0.000) 25.623 5.827 ( 7.632 23.502 0.000) 24.710 5.971 ( 20.121 26.214 0.000) 33.045 6.518 ( 12.324 23.137 0.000) 26.215 6.887 ( 9.681 28.601 0.000) 30.195 7.063 ( 10.444 17.653 0.000) 20.511 7.348 ( 2.594 13.819 0.000) 14.060 7.645 ( -5.555 -6.405 0.000) 8.479 7.984 ( 11.866 4.091 0.000) 12.552 8.401 ( 11.777 4.429 0.000) 12.582 9.325 ( 21.407 22.185 0.000) 30.829 9.530 ( 18.002 14.441 0.000) 23.079 12.880 ( 0.635 4.424 0.000) 4.469 12.980 ( 3.327 4.426 0.000) 5.537 13.615 ( -6.720 2.226 0.000) 7.079 13.721 ( -3.927 1.133 0.000) 4.087 14.014 ( -3.159 4.847 0.000) 5.786 14.111 ( 2.208 4.549 0.000) 5.056 14.181 ( 2.787 -5.193 0.000) 5.894 14.272 ( 4.478 -5.681 0.000) 7.233 15.445 ( -12.690 -23.334 0.000) 26.561 16.077 ( 0.362 -4.893 0.000) 4.906 16.241 ( -22.382 -34.357 0.000) 41.004 16.908 ( -7.648 -15.624 0.000) 17.395 ======================= Grid point 64 (30/120) ======================= q-point: ( 0.32 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.136 ( 1.295 21.498 0.000) 21.537 6.176 ( 3.033 19.103 0.000) 19.342 6.564 ( 17.458 21.537 0.000) 27.724 6.975 ( 14.188 16.076 0.000) 21.441 7.070 ( -0.870 2.927 0.000) 3.053 7.509 ( 7.480 29.893 0.000) 30.815 7.519 ( -2.175 -2.867 0.000) 3.599 7.603 ( 2.305 23.222 0.000) 23.336 8.222 ( 11.470 1.872 0.000) 11.622 8.604 ( 9.660 -2.037 0.000) 9.873 9.822 ( 15.171 11.294 0.000) 18.913 9.966 ( 17.472 7.449 0.000) 18.994 12.950 ( 0.939 6.562 0.000) 6.629 13.091 ( 2.646 6.890 0.000) 7.381 13.515 ( -6.795 2.440 0.000) 7.220 13.646 ( -5.571 1.628 0.000) 5.804 13.922 ( -10.676 1.003 0.000) 10.723 14.143 ( -2.869 1.750 0.000) 3.360 14.209 ( 6.137 -5.545 0.000) 8.271 14.304 ( 5.608 -6.220 0.000) 8.374 15.081 ( -3.360 -18.784 0.000) 19.082 15.558 ( -15.356 -30.091 0.000) 33.783 16.056 ( 3.094 -5.165 0.000) 6.021 16.622 ( -6.088 -15.879 0.000) 17.006 ======================= Grid point 65 (31/120) ======================= q-point: ( 0.37 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.318 ( -4.784 20.083 0.000) 20.645 6.354 ( -4.682 19.172 0.000) 19.736 6.961 ( 6.319 11.212 0.000) 12.870 7.051 ( -1.450 -0.407 0.000) 1.506 7.270 ( 8.050 3.346 0.000) 8.718 7.564 ( 4.873 5.716 0.000) 7.511 7.799 ( -3.038 19.991 0.000) 20.221 7.889 ( -1.281 26.974 0.000) 27.004 8.415 ( 6.686 2.996 0.000) 7.326 8.704 ( 7.151 -7.213 0.000) 10.157 10.106 ( 9.216 2.374 0.000) 9.517 10.268 ( 12.076 -0.779 0.000) 12.101 13.047 ( 0.463 9.451 0.000) 9.462 13.207 ( 0.668 9.179 0.000) 9.203 13.436 ( -5.153 3.310 0.000) 6.125 13.573 ( -4.592 2.425 0.000) 5.193 13.694 ( -12.282 -1.922 0.000) 12.432 14.041 ( -7.389 -1.715 0.000) 7.585 14.269 ( 6.975 -6.269 0.000) 9.378 14.329 ( 4.867 -7.571 0.000) 9.000 14.923 ( 4.409 -15.964 0.000) 16.562 15.138 ( -2.282 -20.154 0.000) 20.282 16.084 ( 6.335 -5.483 0.000) 8.379 16.379 ( -3.357 -14.531 0.000) 14.914 ======================= Grid point 66 (32/120) ======================= q-point: ( 0.42 0.16 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.378 ( -10.306 17.850 0.000) 20.612 6.410 ( -10.142 17.567 0.000) 20.284 7.033 ( 0.004 -0.007 0.000) 0.008 7.051 ( -1.670 2.891 0.000) 3.339 7.370 ( 0.281 -0.489 0.000) 0.564 7.662 ( -1.254 2.170 0.000) 2.506 7.872 ( -8.077 13.990 0.000) 16.154 8.021 ( -12.912 22.364 0.000) 25.823 8.494 ( -0.835 1.446 0.000) 1.669 8.727 ( 5.553 -9.618 0.000) 11.106 10.200 ( 2.128 -3.686 0.000) 4.256 10.371 ( 4.274 -7.402 0.000) 8.548 13.119 ( -5.368 9.297 0.000) 10.736 13.271 ( -4.822 8.352 0.000) 9.644 13.407 ( -2.701 4.679 0.000) 5.402 13.543 ( -2.186 3.787 0.000) 4.373 13.547 ( -0.948 1.641 0.000) 1.896 13.942 ( -0.299 0.518 0.000) 0.598 14.316 ( 5.005 -8.680 0.000) 10.019 14.318 ( 4.263 -7.374 0.000) 8.517 14.882 ( 8.699 -15.069 0.000) 17.400 15.028 ( 6.957 -12.050 0.000) 13.914 16.145 ( 4.564 -7.898 0.000) 9.122 16.240 ( 5.254 -9.110 0.000) 10.517 ======================= Grid point 82 (33/120) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.796 ( 14.766 25.576 0.000) 29.533 5.883 ( 12.691 21.982 0.000) 25.383 5.926 ( 16.749 29.010 0.000) 33.497 6.537 ( 12.025 20.828 0.000) 24.050 6.986 ( 19.438 33.668 0.000) 38.876 7.031 ( 6.260 10.843 0.000) 12.521 7.405 ( 8.595 14.888 0.000) 17.191 7.665 ( -4.457 -7.720 0.000) 8.914 7.886 ( 4.179 7.238 0.000) 8.358 8.311 ( 5.050 8.747 0.000) 10.101 9.245 ( 15.663 27.129 0.000) 31.326 9.441 ( 10.482 18.155 0.000) 20.963 12.899 ( 1.951 3.379 0.000) 3.902 12.970 ( 3.269 5.663 0.000) 6.539 13.728 ( -0.238 -0.412 0.000) 0.476 13.736 ( -0.418 -0.724 0.000) 0.836 14.082 ( 2.559 4.432 0.000) 5.117 14.102 ( 2.558 4.430 0.000) 5.115 14.138 ( -2.287 -3.961 0.000) 4.573 14.176 ( -1.696 -2.937 0.000) 3.392 15.437 ( -14.525 -25.157 0.000) 29.049 16.048 ( -2.321 -4.020 0.000) 4.642 16.263 ( -21.328 -36.941 0.000) 42.656 16.895 ( -8.961 -15.521 0.000) 17.922 ======================= Grid point 83 (34/120) ======================= q-point: ( 0.26 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.267 ( 10.389 22.012 0.000) 24.341 6.280 ( 7.483 20.546 0.000) 21.866 6.503 ( 16.225 25.116 0.000) 29.901 6.931 ( 9.845 15.900 0.000) 18.702 7.113 ( -0.978 1.186 0.000) 1.537 7.534 ( -2.795 -3.471 0.000) 4.456 7.641 ( 14.794 32.825 0.000) 36.005 7.789 ( 5.496 25.371 0.000) 25.959 8.040 ( 10.473 2.304 0.000) 10.724 8.451 ( 5.407 0.404 0.000) 5.422 9.716 ( 11.797 15.602 0.000) 19.559 9.785 ( 11.994 10.155 0.000) 15.716 12.985 ( 2.398 5.922 0.000) 6.389 13.106 ( 4.123 7.760 0.000) 8.787 13.660 ( -6.254 2.050 0.000) 6.581 13.729 ( -1.463 -0.550 0.000) 1.563 14.082 ( 1.003 -4.086 0.000) 4.207 14.099 ( -5.835 3.257 0.000) 6.683 14.152 ( 3.467 -5.845 0.000) 6.796 14.177 ( 1.622 1.567 0.000) 2.256 14.974 ( -9.072 -22.107 0.000) 23.896 15.526 ( -18.783 -34.472 0.000) 39.257 15.980 ( -0.342 -4.493 0.000) 4.506 16.580 ( -7.888 -16.020 0.000) 17.857 ======================= Grid point 84 (35/120) ======================= q-point: ( 0.32 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.568 ( 1.133 20.439 0.000) 20.471 6.603 ( 1.676 22.097 0.000) 22.161 6.967 ( 8.725 16.390 0.000) 18.567 7.080 ( -2.231 -0.634 0.000) 2.320 7.168 ( 7.144 3.595 0.000) 7.998 7.550 ( 3.429 6.105 0.000) 7.002 7.963 ( 0.134 5.586 0.000) 5.588 8.166 ( 5.320 32.536 0.000) 32.969 8.374 ( 10.180 18.393 0.000) 21.023 8.510 ( 5.267 -7.186 0.000) 8.909 9.979 ( 7.812 3.757 0.000) 8.669 10.060 ( 10.794 1.626 0.000) 10.915 13.109 ( 3.055 8.916 0.000) 9.425 13.269 ( 3.640 10.312 0.000) 10.936 13.571 ( -6.184 2.861 0.000) 6.813 13.677 ( -4.224 1.273 0.000) 4.412 13.925 ( -14.373 -0.713 0.000) 14.390 14.088 ( 5.104 -5.998 0.000) 7.876 14.159 ( -5.463 -0.110 0.000) 5.464 14.161 ( 4.839 -7.523 0.000) 8.945 14.689 ( 0.394 -19.521 0.000) 19.525 14.967 ( -6.259 -26.625 0.000) 27.350 15.948 ( 2.504 -5.119 0.000) 5.699 16.301 ( -5.237 -14.896 0.000) 15.790 ======================= Grid point 85 (36/120) ======================= q-point: ( 0.37 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.729 ( -6.525 19.741 0.000) 20.791 6.775 ( -7.490 21.425 0.000) 22.696 7.040 ( -1.147 -0.498 0.000) 1.251 7.081 ( -0.079 0.647 0.000) 0.651 7.364 ( 4.247 6.954 0.000) 8.149 7.684 ( 2.437 4.758 0.000) 5.346 7.990 ( 1.388 -1.652 0.000) 2.158 8.471 ( -7.222 28.512 0.000) 29.413 8.507 ( 6.099 -11.878 0.000) 13.352 8.648 ( -2.967 19.756 0.000) 19.977 10.093 ( 5.232 -3.640 0.000) 6.374 10.190 ( 7.150 -6.720 0.000) 9.812 13.271 ( 1.876 12.208 0.000) 12.351 13.426 ( -0.300 11.733 0.000) 11.737 13.513 ( -4.096 4.074 0.000) 5.777 13.627 ( -3.262 2.795 0.000) 4.296 13.650 ( -11.738 -2.179 0.000) 11.939 14.000 ( -7.588 -1.964 0.000) 7.838 14.122 ( 6.210 -7.928 0.000) 10.070 14.162 ( 4.344 -8.214 0.000) 9.292 14.564 ( 7.396 -18.318 0.000) 19.755 14.769 ( 5.831 -16.368 0.000) 17.376 15.969 ( 5.870 -5.485 0.000) 8.034 16.102 ( -1.120 -11.833 0.000) 11.886 ======================= Grid point 102 (37/120) ======================= q-point: ( 0.26 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.666 ( 9.786 16.949 0.000) 19.571 6.707 ( 11.632 20.147 0.000) 23.264 6.981 ( 12.079 20.922 0.000) 24.158 7.101 ( -0.822 -1.423 0.000) 1.644 7.113 ( 1.152 1.996 0.000) 2.305 7.556 ( 3.261 5.649 0.000) 6.523 7.971 ( -0.970 -1.680 0.000) 1.940 8.313 ( 16.664 28.863 0.000) 33.329 8.376 ( 15.155 26.248 0.000) 30.309 8.417 ( -2.146 -3.716 0.000) 4.291 9.931 ( 2.666 4.618 0.000) 5.332 9.958 ( 4.149 7.186 0.000) 8.298 13.126 ( 4.588 7.947 0.000) 9.177 13.290 ( 5.759 9.975 0.000) 11.518 13.687 ( -0.701 -1.213 0.000) 1.401 13.697 ( -0.485 -0.840 0.000) 0.970 14.022 ( -1.232 -2.134 0.000) 2.464 14.044 ( -2.282 -3.952 0.000) 4.564 14.144 ( -1.659 -2.874 0.000) 3.318 14.144 ( -1.321 -2.288 0.000) 2.642 14.573 ( -9.047 -15.669 0.000) 18.093 14.869 ( -16.273 -28.186 0.000) 32.547 15.899 ( -1.868 -3.236 0.000) 3.737 16.270 ( -7.946 -13.764 0.000) 15.893 ======================= Grid point 103 (38/120) ======================= q-point: ( 0.32 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 543 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.955 ( 3.053 14.994 0.000) 15.302 7.050 ( 2.554 15.006 0.000) 15.222 7.078 ( -1.817 2.812 0.000) 3.348 7.097 ( -1.461 5.278 0.000) 5.477 7.351 ( 8.624 12.662 0.000) 15.320 7.686 ( 3.068 5.452 0.000) 6.256 7.901 ( -0.049 -7.943 0.000) 7.943 8.311 ( 0.174 -12.114 0.000) 12.115 8.811 ( 4.435 29.519 0.000) 29.850 8.868 ( 7.767 25.397 0.000) 26.558 9.969 ( 2.470 -4.662 0.000) 5.276 10.026 ( 2.731 -5.180 0.000) 5.856 13.314 ( 5.682 11.066 0.000) 12.440 13.506 ( 5.193 12.531 0.000) 13.565 13.629 ( -4.588 2.812 0.000) 5.381 13.692 ( -0.902 0.135 0.000) 0.912 13.898 ( -17.083 -1.719 0.000) 17.169 13.972 ( 1.249 -5.506 0.000) 5.646 14.015 ( 3.091 -5.808 0.000) 6.579 14.131 ( -2.368 -3.944 0.000) 4.600 14.291 ( -4.863 -17.265 0.000) 17.937 14.494 ( 3.719 -19.512 0.000) 19.863 15.856 ( 1.272 -3.575 0.000) 3.795 16.032 ( -4.206 -10.914 0.000) 11.696 ======================= Grid point 104 (39/120) ======================= q-point: ( 0.37 0.26 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.032 ( 0.077 -0.133 0.000) 0.154 7.059 ( 0.839 -1.457 0.000) 1.681 7.112 ( -9.708 16.814 0.000) 19.416 7.205 ( -11.221 19.436 0.000) 22.443 7.504 ( -3.172 5.495 0.000) 6.345 7.747 ( -0.905 1.566 0.000) 1.808 7.850 ( 5.649 -9.785 0.000) 11.298 8.232 ( 8.145 -14.108 0.000) 16.291 9.018 ( -13.695 23.720 0.000) 27.389 9.083 ( -11.458 19.845 0.000) 22.915 9.962 ( 5.047 -8.741 0.000) 10.093 10.002 ( 6.283 -10.884 0.000) 12.567 13.523 ( -5.509 9.538 0.000) 11.014 13.601 ( -2.589 4.485 0.000) 5.179 13.619 ( -2.302 3.989 0.000) 4.605 13.671 ( -5.054 8.755 0.000) 10.109 13.681 ( -1.248 2.161 0.000) 2.495 13.957 ( 4.274 -7.404 0.000) 8.549 13.989 ( -1.342 2.323 0.000) 2.683 14.014 ( 3.369 -5.835 0.000) 6.738 14.199 ( 9.824 -17.016 0.000) 19.648 14.446 ( 8.800 -15.242 0.000) 17.600 15.867 ( 2.556 -4.420 0.000) 5.105 15.918 ( 3.211 -5.570 0.000) 6.430 ======================= Grid point 123 (40/120) ======================= q-point: ( 0.32 0.32 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.030 ( -0.054 -0.094 0.000) 0.108 7.043 ( -0.678 -1.174 0.000) 1.356 7.339 ( 8.177 14.164 0.000) 16.355 7.465 ( 8.200 14.203 0.000) 16.401 7.555 ( 3.643 6.309 0.000) 7.285 7.695 ( -6.354 -11.006 0.000) 12.709 7.764 ( 1.957 3.389 0.000) 3.913 8.032 ( -7.892 -13.669 0.000) 15.784 9.329 ( 10.355 17.936 0.000) 20.710 9.333 ( 10.805 18.714 0.000) 21.609 9.809 ( -5.276 -9.138 0.000) 10.552 9.848 ( -6.388 -11.065 0.000) 12.777 13.563 ( 7.691 13.321 0.000) 15.382 13.677 ( 0.551 0.955 0.000) 1.102 13.692 ( 0.351 0.607 0.000) 0.701 13.767 ( 6.829 11.828 0.000) 13.658 13.862 ( -5.274 -9.135 0.000) 10.548 13.867 ( -2.099 -3.635 0.000) 4.198 13.873 ( -4.640 -8.036 0.000) 9.279 13.946 ( -0.791 -1.371 0.000) 1.583 14.134 ( -4.863 -8.422 0.000) 9.725 14.169 ( -3.619 -6.268 0.000) 7.237 15.814 ( -0.162 -0.280 0.000) 0.324 15.866 ( -2.899 -5.022 0.000) 5.799 ======================= Grid point 379 (41/120) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.000 -0.000 35.818) 35.818 0.798 ( -0.000 -0.000 35.818) 35.818 1.439 ( -0.000 0.000 64.637) 64.637 2.076 ( -0.000 0.000 -19.160) 19.160 2.076 ( -0.000 0.000 -19.160) 19.160 3.755 ( -0.000 0.000 -34.910) 34.910 5.101 ( -0.000 -0.000 9.029) 9.029 5.101 ( 0.000 0.000 9.029) 9.029 5.513 ( 0.000 0.000 -6.357) 6.357 5.513 ( 0.000 0.000 -6.357) 6.357 9.440 ( 0.000 -0.000 18.144) 18.144 10.284 ( 0.000 0.000 -13.271) 13.271 12.726 ( -0.000 -0.000 1.461) 1.461 12.726 ( -0.000 0.000 1.461) 1.461 12.809 ( -0.000 0.000 -1.583) 1.583 12.809 ( -0.000 0.000 -1.583) 1.583 13.692 ( -0.000 0.000 0.948) 0.948 13.692 ( -0.000 0.000 0.948) 0.948 13.740 ( -0.000 -0.000 -0.809) 0.809 13.740 ( -0.000 -0.000 -0.809) 0.809 18.752 ( -0.000 -0.000 4.330) 4.330 18.996 ( 0.000 -0.000 -4.592) 4.592 20.486 ( 0.000 -0.000 2.132) 2.132 20.589 ( 0.000 0.000 -1.671) 1.671 ======================= Grid point 380 (42/120) ======================= q-point: ( 0.05 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 33.230 19.185 22.277) 44.369 1.408 ( 19.421 11.213 41.551) 47.216 1.996 ( 55.235 31.890 28.769) 69.968 2.319 ( 19.206 11.088 -17.476) 28.235 2.608 ( 38.263 22.091 -17.566) 47.546 3.703 ( -1.917 -1.107 -27.991) 28.078 5.127 ( 2.168 1.252 9.123) 9.460 5.308 ( 16.377 9.456 7.072) 20.190 5.540 ( 2.297 1.326 -6.347) 6.880 5.719 ( 12.933 7.467 -7.829) 16.861 9.059 ( -24.448 -14.115 10.289) 30.046 9.156 ( -28.629 -16.529 13.225) 35.605 12.727 ( 0.152 0.088 1.462) 1.472 12.811 ( 0.163 0.094 -1.581) 1.593 12.815 ( 6.325 3.652 2.665) 7.775 12.944 ( 9.520 5.496 -2.196) 11.210 13.692 ( -0.018 -0.010 0.935) 0.935 13.739 ( -0.063 -0.036 -0.798) 0.801 14.017 ( 21.242 12.264 7.391) 25.618 14.777 ( 24.338 14.052 -28.865) 40.286 18.478 ( -19.603 -11.318 1.236) 22.669 18.625 ( -28.498 -16.454 -2.937) 33.038 19.333 ( -33.078 -19.098 36.202) 52.626 20.139 ( -23.618 -13.636 -5.825) 27.887 ======================= Grid point 381 (43/120) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 25.674 14.823 31.928) 43.569 2.147 ( 37.401 21.593 13.578) 45.271 2.907 ( 28.934 16.705 -14.805) 36.544 3.359 ( 14.446 8.340 -27.382) 32.063 3.473 ( 63.093 36.427 10.986) 73.677 4.027 ( 39.338 22.712 -2.935) 45.518 5.201 ( 4.096 2.365 9.470) 10.586 5.621 ( 4.458 2.574 -6.328) 8.158 5.807 ( 24.409 14.093 2.552) 28.300 6.092 ( 18.307 10.569 -5.956) 21.962 8.560 ( -15.617 -9.017 6.450) 19.152 8.749 ( -11.538 -6.661 -0.564) 13.335 12.733 ( 0.272 0.157 1.487) 1.520 12.818 ( 0.406 0.235 -1.610) 1.677 13.012 ( 9.838 5.680 2.939) 11.734 13.190 ( 10.390 5.999 -3.745) 12.568 13.689 ( -0.257 -0.148 0.932) 0.978 13.736 ( -0.198 -0.115 -0.791) 0.824 14.453 ( 13.320 7.691 9.242) 17.944 14.983 ( -0.871 -0.503 -10.454) 10.503 17.844 ( -33.772 -19.498 0.418) 38.999 18.015 ( -18.829 -10.871 -10.338) 24.075 18.823 ( -17.326 -10.003 22.835) 30.359 19.562 ( -23.797 -13.739 -9.001) 28.916 ======================= Grid point 382 (44/120) ======================= q-point: ( 0.16 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( 34.171 19.728 18.137) 43.425 3.018 ( 35.716 20.621 9.887) 42.410 3.604 ( 12.860 7.425 -19.290) 24.344 3.633 ( 31.482 18.176 -13.332) 38.720 4.952 ( 60.322 34.827 6.901) 69.995 5.153 ( 48.930 28.250 2.883) 56.573 5.318 ( 5.748 3.318 10.274) 12.231 5.750 ( 6.456 3.728 -6.303) 9.763 6.415 ( 26.232 15.145 -2.711) 30.411 6.565 ( 21.166 12.220 -5.364) 25.022 8.330 ( -4.286 -2.475 5.186) 7.169 8.514 ( -8.774 -5.066 -1.812) 10.292 12.740 ( 0.373 0.215 1.575) 1.633 12.831 ( 0.713 0.412 -1.728) 1.914 13.261 ( 10.835 6.255 2.295) 12.719 13.415 ( 8.448 4.877 -3.479) 10.357 13.677 ( -0.870 -0.502 1.035) 1.442 13.729 ( -0.508 -0.293 -0.863) 1.044 14.627 ( 1.820 1.051 5.545) 5.930 14.867 ( -7.601 -4.389 -3.325) 9.386 17.131 ( -25.324 -14.621 4.674) 29.613 17.578 ( -18.347 -10.592 -15.586) 26.301 18.416 ( -17.283 -9.978 18.024) 26.891 19.016 ( -22.781 -13.152 -7.793) 27.435 ======================= Grid point 383 (45/120) ======================= q-point: ( 0.21 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.488 ( 37.992 21.935 9.314) 44.848 3.821 ( 31.804 18.362 7.967) 37.579 4.030 ( 23.097 13.335 -10.870) 28.800 4.365 ( 29.761 17.182 -13.504) 36.923 5.475 ( 7.631 4.406 11.902) 14.809 5.926 ( 8.464 4.887 -6.219) 11.584 6.215 ( 38.854 22.432 8.172) 45.603 6.303 ( 53.151 30.687 4.207) 61.517 7.015 ( 23.508 13.573 -7.047) 28.045 7.089 ( 23.739 13.706 -6.639) 28.204 8.316 ( -2.403 -1.387 1.938) 3.384 8.354 ( 0.992 0.573 1.712) 2.060 12.750 ( 0.486 0.281 1.724) 1.813 12.851 ( 0.981 0.566 -1.956) 2.260 13.513 ( 10.200 5.889 1.108) 11.830 13.594 ( 6.811 3.932 -1.944) 8.101 13.645 ( -1.804 -1.042 1.301) 2.456 13.710 ( -1.159 -0.669 -1.051) 1.702 14.579 ( -4.762 -2.750 2.359) 5.984 14.674 ( -7.721 -4.458 -1.220) 8.998 16.660 ( -14.775 -8.531 6.421) 18.229 17.132 ( -19.610 -11.322 -12.743) 25.983 18.013 ( -16.473 -9.511 12.220) 22.609 18.461 ( -24.538 -14.167 -6.119) 28.988 ======================= Grid point 384 (46/120) ======================= q-point: ( 0.26 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.389 ( 37.441 21.617 4.774) 43.496 4.510 ( 26.067 15.050 6.586) 30.811 4.681 ( 31.372 18.113 -6.000) 36.719 5.004 ( 23.105 13.339 -14.583) 30.405 5.699 ( 12.025 6.943 13.896) 19.644 6.154 ( 10.802 6.237 -5.865) 13.783 6.914 ( 19.680 11.362 10.243) 24.927 7.383 ( 31.740 18.325 4.744) 36.956 7.522 ( 21.157 12.215 -13.731) 28.025 7.690 ( 26.100 15.069 -6.819) 30.899 8.279 ( 6.034 3.484 10.020) 12.204 8.585 ( 16.361 9.446 -3.157) 19.155 12.763 ( 0.597 0.345 1.887) 2.009 12.876 ( 1.108 0.640 -2.258) 2.596 13.590 ( -2.872 -1.658 1.681) 3.718 13.671 ( -2.161 -1.248 -1.293) 2.810 13.726 ( 6.560 3.788 0.151) 7.577 13.747 ( 7.159 4.133 -0.601) 8.288 14.458 ( -4.284 -2.473 1.514) 5.174 14.532 ( -4.038 -2.331 -1.189) 4.812 16.399 ( -8.116 -4.686 4.212) 10.275 16.643 ( -21.550 -12.442 -4.749) 25.333 17.645 ( -14.544 -8.397 4.061) 17.278 17.844 ( -27.425 -15.834 -3.302) 31.839 ======================= Grid point 385 (47/120) ======================= q-point: ( 0.32 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.043 ( 18.786 10.846 5.038) 22.270 5.239 ( 34.271 19.786 3.821) 39.756 5.416 ( 11.885 6.862 -10.402) 17.220 5.481 ( 35.083 20.255 -5.170) 40.839 6.073 ( 19.050 10.998 10.284) 24.282 6.439 ( 13.188 7.614 -4.920) 16.003 7.194 ( 5.570 3.216 8.210) 10.430 7.653 ( -0.258 -0.149 -9.824) 9.829 7.983 ( 15.600 9.007 5.421) 18.811 8.242 ( 18.843 10.879 -5.923) 22.549 8.798 ( 32.431 18.724 7.884) 38.269 9.110 ( 26.376 15.228 -4.478) 30.783 12.778 ( 0.651 0.376 2.007) 2.143 12.902 ( 1.048 0.605 -2.580) 2.849 13.511 ( -3.768 -2.175 2.084) 4.824 13.607 ( -3.192 -1.843 -1.497) 3.978 13.825 ( 2.271 1.311 1.369) 2.958 13.910 ( 5.598 3.232 -1.731) 6.692 14.405 ( -0.104 -0.060 1.565) 1.570 14.484 ( -0.115 -0.067 -1.311) 1.318 16.133 ( -20.780 -11.997 2.050) 24.082 16.240 ( -6.077 -3.509 -1.825) 7.251 17.184 ( -27.423 -15.833 2.507) 31.764 17.322 ( -12.757 -7.365 -2.513) 14.943 ======================= Grid point 386 (48/120) ======================= q-point: ( 0.37 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.401 ( 11.651 6.727 3.302) 13.853 5.618 ( 6.166 3.560 -4.893) 8.640 6.005 ( 29.838 17.227 4.192) 34.708 6.283 ( 31.469 18.169 -6.403) 36.897 6.533 ( 18.550 10.710 5.103) 22.020 6.762 ( 13.590 7.846 -3.521) 16.082 7.244 ( -0.193 -0.112 6.871) 6.875 7.579 ( -4.128 -2.383 -6.165) 7.793 8.307 ( 11.799 6.812 5.973) 14.876 8.613 ( 12.761 7.368 -5.719) 15.806 9.531 ( 27.406 15.823 4.557) 31.972 9.742 ( 25.520 14.734 -3.352) 29.658 12.793 ( 0.598 0.345 2.049) 2.162 12.924 ( 0.808 0.466 -2.873) 3.021 13.417 ( -4.019 -2.320 2.443) 5.244 13.524 ( -3.681 -2.125 -1.607) 4.544 13.821 ( -2.877 -1.661 2.982) 4.464 13.994 ( 1.213 0.700 -3.373) 3.652 14.441 ( 2.698 1.557 1.590) 3.497 14.514 ( 2.297 1.326 -1.151) 2.892 15.700 ( -14.912 -8.610 4.430) 17.780 16.054 ( -11.297 -6.522 -11.069) 17.108 16.633 ( -16.466 -9.506 12.030) 22.499 17.039 ( -11.151 -6.438 -5.362) 13.948 ======================= Grid point 387 (49/120) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.609 ( 6.152 3.552 1.992) 7.377 5.730 ( 3.396 1.961 -2.442) 4.620 6.609 ( 20.069 11.587 4.174) 23.547 6.901 ( 17.999 10.392 -7.937) 22.247 6.912 ( 12.867 7.429 2.782) 15.115 7.052 ( 10.210 5.895 -2.340) 12.020 7.248 ( 2.876 1.660 6.820) 7.586 7.505 ( -1.398 -0.807 -4.209) 4.508 8.537 ( 7.443 4.297 5.871) 10.408 8.849 ( 7.197 4.155 -5.822) 10.146 10.061 ( 17.139 9.895 4.312) 20.255 10.264 ( 17.674 10.204 -3.214) 20.660 12.805 ( 0.420 0.243 2.017) 2.074 12.940 ( 0.460 0.266 -3.109) 3.154 13.329 ( -3.169 -1.829 2.720) 4.559 13.442 ( -3.058 -1.766 -1.618) 3.885 13.698 ( -6.691 -3.863 4.513) 8.947 13.962 ( -3.611 -2.085 -5.183) 6.652 14.514 ( 3.103 1.791 1.394) 3.845 14.573 ( 2.274 1.313 -0.873) 2.767 15.451 ( -6.177 -3.566 3.511) 7.950 15.722 ( -13.956 -8.057 -7.681) 17.852 16.436 ( -2.136 -1.233 9.396) 9.714 16.797 ( -9.146 -5.280 -5.036) 11.700 ======================= Grid point 388 (50/120) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.702 ( 1.919 1.108 1.366) 2.604 5.783 ( 1.117 0.645 -1.556) 2.021 6.913 ( 5.703 3.293 3.213) 7.328 7.064 ( 0.655 0.378 -2.001) 2.139 7.123 ( 4.620 2.667 1.890) 5.660 7.221 ( 3.755 2.168 -1.707) 4.660 7.419 ( 6.014 3.472 0.873) 7.000 7.527 ( 2.446 1.412 -3.283) 4.331 8.655 ( 2.525 1.458 5.715) 6.415 8.957 ( 2.137 1.234 -5.605) 6.125 10.335 ( 5.857 3.381 4.552) 8.152 10.551 ( 6.241 3.603 -3.448) 7.989 12.812 ( 0.150 0.087 1.965) 1.973 12.946 ( 0.134 0.078 -3.248) 3.252 13.276 ( -1.209 -0.698 2.878) 3.199 13.389 ( -1.204 -0.695 -1.587) 2.110 13.562 ( -3.571 -2.062 5.070) 6.535 13.869 ( -2.925 -1.688 -6.225) 7.082 14.572 ( 1.518 0.877 1.038) 2.037 14.609 ( 0.699 0.404 -0.447) 0.923 15.389 ( 0.548 0.317 1.606) 1.726 15.475 ( -6.680 -3.857 -1.545) 7.867 16.452 ( 2.299 1.328 3.275) 4.216 16.616 ( -5.601 -3.234 -2.741) 7.024 ======================= Grid point 399 (51/120) ======================= q-point: ( 0.05 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 13.060 22.620 35.702) 44.236 1.922 ( 21.891 37.916 14.865) 46.236 2.722 ( 16.358 28.332 -12.820) 35.137 3.072 ( 36.455 63.143 11.803) 73.860 3.238 ( 14.873 25.760 -25.574) 39.228 3.818 ( 13.288 23.016 -9.287) 28.152 5.182 ( 2.376 4.116 9.361) 10.498 5.597 ( 2.608 4.518 -6.094) 8.022 5.653 ( 12.974 22.472 3.701) 26.211 5.976 ( 9.648 16.711 -6.371) 20.321 8.669 ( -10.956 -18.976 6.838) 22.954 8.827 ( -7.682 -13.306 1.384) 15.427 12.735 ( 0.255 0.442 1.331) 1.426 12.806 ( 0.019 0.033 -1.147) 1.147 12.956 ( 5.307 9.192 2.666) 10.944 13.124 ( 6.191 10.723 -3.486) 12.863 13.695 ( 0.100 0.174 0.852) 0.876 13.737 ( -0.055 -0.096 -0.696) 0.704 14.356 ( 9.431 16.334 9.617) 21.172 14.976 ( 1.536 2.660 -14.004) 14.337 18.061 ( -19.864 -34.405 -0.679) 39.734 18.135 ( -11.122 -19.264 -7.539) 23.487 18.935 ( -10.466 -18.127 24.933) 32.554 19.715 ( -14.055 -24.344 -8.949) 29.501 ======================= Grid point 400 (52/120) ======================= q-point: ( 0.11 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 24.125 27.083 21.894) 42.365 2.737 ( 27.057 33.565 10.021) 44.262 3.381 ( 23.448 28.506 -12.339) 38.918 3.513 ( 7.662 8.978 -21.973) 24.942 4.430 ( 46.508 52.848 7.181) 70.764 4.716 ( 37.739 41.101 1.143) 55.811 5.293 ( 3.955 6.844 10.104) 12.828 5.715 ( 4.378 6.840 -6.026) 10.113 6.185 ( 19.920 21.888 -0.903) 29.609 6.378 ( 15.589 16.656 -5.575) 23.485 8.381 ( -5.986 -6.997 5.828) 10.897 8.590 ( -7.174 -8.338 -2.156) 11.209 12.743 ( -0.012 0.730 1.257) 1.454 12.812 ( 0.906 -0.504 -1.234) 1.612 13.175 ( 7.933 9.692 2.470) 12.766 13.343 ( 6.949 8.335 -3.848) 11.513 13.695 ( -0.646 0.650 0.819) 1.229 13.735 ( -0.198 -0.005 -0.622) 0.653 14.590 ( 4.248 4.232 7.032) 9.242 14.919 ( -4.587 -5.894 -5.043) 9.012 17.358 ( -21.959 -25.497 3.276) 33.809 17.730 ( -13.869 -16.156 -14.687) 25.867 18.559 ( -13.026 -15.159 19.567) 27.970 19.206 ( -17.272 -20.008 -8.317) 27.709 ======================= Grid point 401 (53/120) ======================= q-point: ( 0.16 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( 31.144 28.738 11.558) 43.925 3.537 ( 26.789 28.064 5.996) 39.258 3.839 ( 15.847 16.629 -11.113) 25.517 4.114 ( 24.969 27.871 -11.867) 39.257 5.416 ( 7.723 8.388 9.263) 14.690 5.732 ( 29.347 21.492 0.814) 36.384 5.802 ( 43.506 42.976 6.303) 61.477 5.941 ( 14.885 21.105 -1.109) 25.849 6.774 ( 21.613 19.194 -5.657) 29.454 6.851 ( 19.241 15.332 -5.880) 25.296 8.306 ( 0.852 0.600 3.368) 3.526 8.395 ( -6.058 -6.172 0.034) 8.648 12.751 ( 0.051 0.783 1.349) 1.561 12.828 ( 1.470 -0.532 -1.457) 2.137 13.421 ( 8.588 9.016 1.544) 12.546 13.534 ( 5.949 6.565 -2.734) 9.272 13.681 ( -1.891 0.936 1.013) 2.341 13.728 ( -0.803 0.305 -0.709) 1.114 14.604 ( -2.102 -3.547 3.339) 5.305 14.738 ( -6.676 -7.959 -1.691) 10.525 16.811 ( -15.481 -15.480 6.204) 22.755 17.308 ( -15.655 -15.493 -14.831) 26.553 18.165 ( -14.109 -14.070 14.966) 24.920 18.683 ( -19.589 -19.139 -6.855) 28.231 ======================= Grid point 402 (54/120) ======================= q-point: ( 0.21 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.000 ( 33.723 27.493 5.271) 43.828 4.254 ( 25.546 22.336 1.415) 33.964 4.399 ( 22.581 23.278 -1.283) 32.456 4.813 ( 21.782 25.890 -12.854) 36.193 5.627 ( 7.139 10.766 12.173) 17.750 6.064 ( 8.846 9.125 -5.818) 13.977 6.679 ( 24.240 21.060 9.740) 33.556 6.977 ( 39.713 32.766 4.249) 51.661 7.299 ( 19.125 13.868 -10.308) 25.775 7.407 ( 23.914 17.208 -7.173) 30.322 8.258 ( -1.816 -2.401 6.051) 6.758 8.441 ( 9.712 7.174 -1.170) 12.131 12.762 ( 0.254 0.883 1.531) 1.785 12.853 ( 1.741 -0.231 -1.789) 2.507 13.638 ( -1.723 1.300 0.952) 2.359 13.655 ( 6.178 6.686 0.415) 9.113 13.696 ( 3.913 5.178 -0.912) 6.554 13.711 ( -1.148 1.638 -0.751) 2.136 14.489 ( -3.998 -5.737 1.562) 7.165 14.559 ( -4.204 -6.573 -1.022) 7.869 16.479 ( -8.719 -8.877 5.621) 13.653 16.846 ( -18.028 -16.470 -8.441) 25.837 17.783 ( -13.212 -12.725 7.664) 19.880 18.104 ( -22.830 -20.572 -4.748) 31.096 ======================= Grid point 403 (55/120) ======================= q-point: ( 0.26 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.832 ( 27.117 21.415 2.078) 34.616 4.918 ( 24.668 23.583 4.682) 34.447 5.075 ( 27.606 20.044 -2.855) 34.235 5.383 ( 14.129 23.431 -11.814) 29.802 5.933 ( 12.736 16.136 12.175) 23.892 6.337 ( 10.024 11.977 -5.287) 16.489 7.116 ( 9.464 7.989 8.613) 15.086 7.600 ( 9.087 4.281 -7.977) 12.827 7.799 ( 16.355 11.964 0.378) 20.268 8.001 ( 21.976 13.918 -6.534) 26.821 8.467 ( 23.964 16.115 11.139) 30.952 8.833 ( 21.511 14.572 -4.609) 26.388 12.778 ( 0.358 1.212 1.725) 2.138 12.884 ( 1.664 0.334 -2.162) 2.749 13.576 ( -4.547 0.209 1.769) 4.884 13.661 ( -3.535 0.274 -1.382) 3.805 13.813 ( 2.760 4.821 0.675) 5.596 13.858 ( 5.653 6.129 -0.953) 8.392 14.391 ( -0.717 -3.955 1.446) 4.272 14.465 ( -0.200 -4.090 -1.254) 4.282 16.286 ( -5.132 -6.373 1.358) 8.295 16.339 ( -19.105 -17.100 -0.514) 25.645 17.439 ( -11.517 -11.700 0.010) 16.418 17.456 ( -24.917 -21.869 -0.612) 33.158 ======================= Grid point 404 (56/120) ======================= q-point: ( 0.32 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.326 ( 10.982 16.594 3.226) 20.159 5.551 ( 11.966 9.851 -5.184) 16.343 5.693 ( 26.613 22.559 4.112) 35.129 5.975 ( 26.043 25.326 -6.283) 36.866 6.384 ( 15.639 19.124 6.684) 25.592 6.662 ( 10.904 14.274 -4.051) 18.414 7.245 ( 1.131 1.860 6.752) 7.094 7.615 ( -2.978 -3.109 -7.776) 8.888 8.148 ( 13.602 6.784 6.256) 16.437 8.433 ( 15.641 7.503 -5.196) 18.109 9.197 ( 29.867 19.359 5.141) 35.962 9.433 ( 26.132 15.661 -3.732) 30.693 12.799 ( 0.213 1.806 1.880) 2.615 12.917 ( 1.194 1.157 -2.515) 3.015 13.487 ( -5.278 -0.192 2.180) 5.714 13.587 ( -4.659 -0.127 -1.565) 4.916 13.865 ( -1.556 2.428 2.033) 3.529 13.984 ( 2.437 3.796 -2.347) 5.085 14.386 ( 3.148 -1.902 1.575) 4.001 14.462 ( 3.050 -2.092 -1.238) 3.900 15.850 ( -15.877 -15.426 3.908) 22.480 16.128 ( -6.103 -7.979 -7.143) 12.326 16.820 ( -20.535 -18.943 7.830) 29.014 17.133 ( -9.765 -11.064 -4.507) 15.430 ======================= Grid point 405 (57/120) ======================= q-point: ( 0.37 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.608 ( 4.060 13.247 2.162) 14.023 5.744 ( 1.995 9.064 -2.867) 9.714 6.369 ( 23.402 17.800 4.397) 29.729 6.664 ( 23.223 17.783 -7.159) 30.113 6.822 ( 11.952 17.299 3.514) 21.318 6.992 ( 8.772 14.545 -2.657) 17.192 7.249 ( -0.844 1.127 6.065) 6.226 7.523 ( -2.679 -2.870 -4.892) 6.272 8.418 ( 10.429 3.853 6.006) 12.637 8.724 ( 10.895 3.353 -5.530) 12.670 9.826 ( 21.815 12.558 3.945) 25.479 10.014 ( 22.290 11.261 -3.015) 25.155 12.822 ( -0.244 2.646 1.961) 3.303 12.948 ( 0.342 2.204 -2.821) 3.596 13.392 ( -4.964 -0.113 2.493) 5.556 13.501 ( -4.648 -0.190 -1.632) 4.930 13.795 ( -6.958 -1.015 3.707) 7.949 14.008 ( -2.468 0.489 -4.122) 4.829 14.445 ( 4.823 -1.207 1.507) 5.195 14.513 ( 4.226 -1.579 -1.044) 4.631 15.499 ( -7.763 -10.992 4.168) 14.088 15.842 ( -12.387 -14.132 -10.944) 21.747 16.449 ( -4.996 -8.191 12.275) 15.580 16.867 ( -7.818 -10.338 -5.490) 14.076 ======================= Grid point 406 (58/120) ======================= q-point: ( 0.42 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.756 ( -0.853 10.672 1.349) 10.791 5.836 ( -1.554 8.499 -1.570) 8.781 6.826 ( 11.137 9.201 3.544) 14.875 7.013 ( 4.629 2.733 -2.506) 5.932 7.165 ( 4.377 14.948 -0.060) 15.576 7.243 ( 3.002 12.695 -1.820) 13.171 7.326 ( 7.499 5.254 3.377) 9.759 7.498 ( 1.848 0.496 -3.570) 4.050 8.590 ( 6.067 0.872 5.738) 8.396 8.889 ( 5.982 -0.363 -5.437) 8.092 10.219 ( 11.940 5.245 4.127) 13.679 10.416 ( 13.241 4.408 -3.173) 14.312 12.843 ( -1.064 3.621 1.941) 4.244 12.973 ( -0.821 3.214 -3.059) 4.512 13.318 ( -3.463 0.755 2.716) 4.466 13.429 ( -3.314 0.520 -1.595) 3.715 13.635 ( -7.304 -2.348 4.804) 9.052 13.922 ( -5.100 -1.915 -5.736) 7.910 14.516 ( 4.345 -1.621 1.173) 4.784 14.562 ( 3.327 -2.416 -0.644) 4.162 15.348 ( 0.327 -6.534 2.569) 7.028 15.518 ( -7.124 -11.523 -3.960) 14.114 16.391 ( 3.006 -3.336 5.783) 7.322 16.650 ( -5.186 -8.999 -3.951) 11.112 ======================= Grid point 407 (59/120) ======================= q-point: ( 0.47 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.803 ( -4.874 8.443 1.083) 9.809 5.866 ( -4.245 7.353 -1.221) 8.578 6.960 ( -0.830 1.438 2.519) 3.017 7.045 ( 0.481 -0.833 -0.423) 1.050 7.271 ( -5.980 10.357 1.121) 12.012 7.337 ( -5.164 8.944 -1.348) 10.415 7.443 ( 0.583 -1.011 0.664) 1.343 7.550 ( -0.293 0.504 -3.650) 3.696 8.649 ( 1.197 -2.073 5.571) 6.063 8.938 ( 1.793 -3.105 -5.271) 6.375 10.352 ( 0.968 -1.678 4.279) 4.697 10.558 ( 1.670 -2.892 -3.317) 4.706 12.853 ( -2.221 3.848 1.885) 4.826 12.982 ( -1.958 3.391 -3.151) 5.026 13.291 ( -1.224 2.120 2.812) 3.729 13.401 ( -1.066 1.847 -1.548) 2.635 13.549 ( -0.434 0.750 5.018) 5.092 13.854 ( -0.164 0.284 -6.247) 6.256 14.551 ( 1.742 -3.019 0.856) 3.589 14.578 ( 1.996 -3.456 -0.270) 4.000 15.346 ( 3.344 -5.805 0.843) 6.752 15.373 ( 2.696 -4.659 -0.206) 5.387 16.429 ( 2.283 -3.947 1.848) 4.920 16.530 ( 2.608 -4.525 -1.801) 5.524 ======================= Grid point 420 (60/120) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.994 ( 20.731 35.908 12.177) 43.214 3.444 ( 19.511 33.793 3.617) 39.188 3.791 ( 11.304 19.580 -9.566) 24.549 4.035 ( 19.650 34.035 -10.447) 40.665 5.371 ( 11.202 19.403 5.327) 23.029 5.564 ( 20.867 36.142 1.987) 41.780 5.651 ( 26.514 45.924 9.363) 53.849 5.932 ( 10.037 17.384 -2.808) 20.269 6.675 ( 14.602 25.291 -5.040) 29.636 6.752 ( 11.206 19.410 -5.940) 23.186 8.303 ( -0.175 -0.303 3.946) 3.961 8.418 ( -4.697 -8.135 -0.566) 9.411 12.759 ( 0.436 0.756 0.849) 1.217 12.805 ( 0.001 0.002 -0.842) 0.842 13.392 ( 6.382 11.055 1.643) 12.870 13.515 ( 4.745 8.218 -3.066) 9.973 13.710 ( 0.357 0.619 0.614) 0.942 13.736 ( 0.040 0.069 -0.245) 0.258 14.600 ( -1.777 -3.078 3.795) 5.200 14.754 ( -5.531 -9.580 -1.971) 11.236 16.873 ( -11.976 -20.742 5.969) 24.684 17.368 ( -11.001 -19.054 -15.339) 26.821 18.219 ( -10.165 -17.606 15.855) 25.781 18.759 ( -13.615 -23.581 -7.100) 28.140 ======================= Grid point 421 (61/120) ======================= q-point: ( 0.16 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.780 ( 26.278 34.352 5.396) 43.586 4.086 ( 19.858 25.479 -5.188) 32.718 4.324 ( 18.215 29.617 5.089) 35.141 4.741 ( 20.478 32.415 -10.567) 39.771 5.632 ( 6.763 12.801 9.676) 17.413 6.011 ( 9.309 12.527 -4.898) 16.358 6.529 ( 20.610 28.444 7.975) 36.020 6.715 ( 32.740 43.293 4.683) 54.481 7.156 ( 13.945 16.906 -8.769) 23.605 7.217 ( 18.819 21.532 -7.159) 29.480 8.270 ( -3.477 -5.076 4.196) 7.448 8.377 ( 5.432 6.401 -0.025) 8.395 12.773 ( -0.061 1.425 0.731) 1.603 12.817 ( 1.552 -0.376 -0.873) 1.820 13.616 ( 6.470 9.518 0.540) 11.522 13.672 ( 3.458 6.182 -1.727) 7.291 13.714 ( -0.914 2.426 0.805) 2.715 13.741 ( 0.025 1.092 -0.083) 1.095 14.491 ( -3.789 -6.881 1.563) 8.009 14.556 ( -5.009 -9.347 -0.883) 10.642 16.524 ( -8.445 -12.353 6.129) 16.170 16.946 ( -14.200 -19.771 -10.502) 26.511 17.853 ( -11.279 -16.110 9.749) 21.950 18.234 ( -17.888 -24.659 -5.395) 30.937 ======================= Grid point 422 (62/120) ======================= q-point: ( 0.21 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.596 ( 27.201 30.160 1.320) 40.636 4.726 ( 23.480 24.274 -3.926) 34.000 4.953 ( 17.590 29.018 7.516) 34.756 5.391 ( 15.956 29.446 -11.489) 35.407 5.925 ( 9.224 18.586 11.182) 23.570 6.309 ( 9.230 14.795 -5.006) 18.142 7.035 ( 11.459 13.289 7.767) 19.189 7.450 ( 14.412 10.938 -1.567) 18.160 7.662 ( 17.294 19.896 -8.041) 27.561 7.778 ( 20.590 17.962 -5.686) 27.909 8.291 ( 10.861 9.111 12.210) 18.709 8.656 ( 14.755 14.039 -4.229) 20.801 12.790 ( 0.115 1.913 0.960) 2.143 12.851 ( 2.262 0.296 -1.281) 2.616 13.666 ( -4.012 1.791 1.096) 4.528 13.722 ( -1.804 1.334 -1.036) 2.472 13.819 ( 3.980 7.433 0.374) 8.440 13.836 ( 4.539 7.387 -0.368) 8.677 14.360 ( -2.266 -6.473 1.035) 6.936 14.414 ( -0.972 -7.311 -0.926) 7.433 16.300 ( -5.293 -8.638 3.018) 10.571 16.460 ( -16.632 -20.993 -2.785) 26.928 17.497 ( -10.671 -14.989 2.196) 18.530 17.619 ( -21.396 -26.539 -2.222) 34.162 ======================= Grid point 423 (63/120) ======================= q-point: ( 0.26 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.298 ( 17.504 23.853 -0.404) 29.589 5.376 ( 21.936 20.810 -1.730) 30.286 5.545 ( 18.342 25.712 6.231) 32.192 5.914 ( 13.123 26.941 -8.188) 31.066 6.359 ( 13.218 25.159 7.544) 29.405 6.650 ( 9.889 18.398 -3.999) 21.267 7.241 ( 2.998 4.553 5.672) 7.866 7.613 ( 0.451 -2.206 -9.544) 9.806 7.988 ( 11.350 7.006 6.609) 14.886 8.230 ( 15.906 8.655 -3.957) 18.535 8.895 ( 27.900 23.238 5.924) 36.790 9.163 ( 22.385 16.967 -4.167) 28.396 12.818 ( 0.360 2.748 1.308) 3.065 12.901 ( 2.227 1.653 -1.763) 3.286 13.595 ( -5.795 1.533 1.723) 6.237 13.678 ( -4.461 1.301 -1.369) 4.844 13.921 ( 0.115 5.481 1.127) 5.597 13.985 ( 3.287 6.033 -1.243) 6.982 14.300 ( 2.158 -4.828 1.356) 5.460 14.370 ( 2.912 -5.095 -1.183) 5.986 15.948 ( -16.029 -20.815 2.928) 26.434 16.130 ( -4.623 -9.258 -3.884) 11.053 16.960 ( -20.912 -25.814 4.399) 33.512 17.168 ( -9.269 -14.526 -3.339) 17.552 ======================= Grid point 424 (64/120) ======================= q-point: ( 0.32 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.708 ( 5.156 20.173 1.204) 20.856 5.807 ( 6.281 15.180 -2.398) 16.602 6.167 ( 22.089 23.074 5.391) 32.395 6.482 ( 19.858 23.311 -6.457) 31.296 6.837 ( 10.361 23.644 3.917) 26.110 7.019 ( 8.758 19.774 -2.419) 21.762 7.292 ( -0.648 4.342 3.924) 5.889 7.539 ( -2.918 -3.906 -5.681) 7.486 8.255 ( 11.786 3.628 6.566) 13.971 8.544 ( 12.704 3.205 -4.588) 13.881 9.566 ( 23.338 16.148 3.271) 28.568 9.730 ( 22.751 12.842 -2.747) 26.269 12.858 ( 0.231 4.094 1.653) 4.421 12.962 ( 1.587 3.485 -2.196) 4.414 13.500 ( -6.287 1.325 2.095) 6.758 13.598 ( -5.620 1.113 -1.595) 5.947 13.917 ( -5.610 2.397 2.522) 6.601 14.058 ( -0.860 3.168 -2.694) 4.247 14.326 ( 5.296 -3.908 1.533) 6.758 14.398 ( 5.104 -4.158 -1.170) 6.687 15.507 ( -10.028 -17.921 4.505) 21.024 15.879 ( -10.166 -17.198 -12.062) 23.337 16.452 ( -9.172 -15.673 12.892) 22.270 16.873 ( -7.368 -14.148 -5.434) 16.852 ======================= Grid point 425 (65/120) ======================= q-point: ( 0.37 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.931 ( -1.474 17.834 0.990) 17.923 5.992 ( -1.653 14.993 -1.238) 15.134 6.716 ( 15.213 15.583 3.950) 22.133 6.957 ( 9.022 9.434 -5.393) 14.124 7.165 ( 9.260 10.690 3.936) 14.680 7.336 ( 4.041 18.713 -0.981) 19.170 7.389 ( 0.423 15.444 -0.295) 15.452 7.488 ( -0.179 2.696 -2.567) 3.727 8.463 ( 8.857 0.649 5.789) 10.601 8.745 ( 8.863 -1.440 -4.766) 10.166 10.034 ( 15.618 7.579 3.143) 17.641 10.190 ( 17.380 5.755 -2.578) 18.488 12.909 ( -0.413 5.956 1.855) 6.252 13.026 ( 0.264 5.538 -2.571) 6.111 13.410 ( -5.276 1.781 2.334) 6.038 13.514 ( -5.004 1.409 -1.631) 5.448 13.774 ( -10.125 -1.231 4.054) 10.976 14.008 ( -5.940 -0.601 -4.607) 7.541 14.391 ( 6.177 -4.063 1.311) 7.508 14.448 ( 5.206 -4.726 -0.899) 7.089 15.250 ( -0.958 -13.232 3.287) 13.668 15.496 ( -8.111 -18.873 -6.577) 21.570 16.291 ( 1.606 -7.525 8.225) 11.264 16.622 ( -4.859 -13.187 -4.740) 14.831 ======================= Grid point 426 (66/120) ======================= q-point: ( 0.42 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.032 ( -6.332 15.781 0.683) 17.018 6.073 ( -6.035 14.256 -0.783) 15.500 6.978 ( 2.720 5.521 1.924) 6.448 7.038 ( 0.119 0.318 -0.227) 0.408 7.385 ( 5.445 1.633 1.265) 5.824 7.523 ( -2.865 13.363 -0.324) 13.671 7.538 ( 1.226 10.937 -2.843) 11.367 7.585 ( -5.056 16.889 -0.988) 17.657 8.575 ( 4.417 -2.086 5.175) 7.116 8.834 ( 5.109 -4.920 -4.498) 8.399 10.273 ( 6.720 0.080 3.396) 7.530 10.441 ( 8.305 -1.879 -2.783) 8.958 12.957 ( -2.374 7.463 1.753) 8.025 13.075 ( -2.184 6.722 -2.831) 7.614 13.358 ( -3.211 3.012 2.536) 5.081 13.461 ( -2.989 2.529 -1.500) 4.193 13.600 ( -5.853 -1.097 4.726) 7.602 13.886 ( -4.327 -1.456 -5.877) 7.442 14.449 ( 5.096 -4.861 0.783) 7.086 14.474 ( 3.874 -6.080 -0.273) 7.214 15.175 ( 5.311 -10.645 1.843) 12.038 15.265 ( 0.370 -12.618 -1.493) 12.711 16.298 ( 5.877 -5.641 2.765) 8.603 16.440 ( -1.082 -11.001 -2.394) 11.310 ======================= Grid point 440 (67/120) ======================= q-point: ( 0.16 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.507 ( 20.672 35.806 1.258) 41.364 4.638 ( 16.632 28.807 -5.017) 33.639 4.954 ( 17.522 30.349 9.056) 36.195 5.404 ( 17.958 31.104 -10.857) 37.521 5.946 ( 10.522 18.225 10.229) 23.398 6.303 ( 9.260 16.039 -4.576) 19.077 6.999 ( 9.697 16.795 6.932) 20.595 7.371 ( 9.324 16.150 0.015) 18.648 7.610 ( 15.824 27.408 -10.910) 33.476 7.677 ( 12.622 21.863 -3.910) 25.546 8.245 ( 3.993 6.915 11.850) 14.289 8.597 ( 8.953 15.506 -3.995) 18.346 12.811 ( 1.199 2.077 0.010) 2.398 12.819 ( 0.529 0.916 -0.287) 1.096 13.732 ( 0.280 0.486 -0.071) 0.565 13.732 ( 0.616 1.067 -0.116) 1.238 13.820 ( 4.955 8.582 0.515) 9.923 13.838 ( 3.978 6.890 -0.196) 7.958 14.350 ( -3.608 -6.249 0.431) 7.229 14.374 ( -4.499 -7.792 -0.432) 9.008 16.302 ( -5.490 -9.510 3.528) 11.534 16.500 ( -13.593 -23.543 -3.697) 27.436 17.515 ( -9.631 -16.681 3.072) 19.505 17.673 ( -17.217 -29.820 -2.721) 34.541 ======================= Grid point 441 (68/120) ======================= q-point: ( 0.21 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.215 ( 20.364 29.594 -0.807) 35.933 5.253 ( 19.195 26.798 -3.252) 33.123 5.541 ( 14.998 27.668 9.406) 32.848 5.972 ( 12.746 26.286 -9.140) 30.609 6.400 ( 13.854 27.629 7.644) 31.839 6.666 ( 10.705 19.653 -3.231) 22.611 7.234 ( 4.278 6.899 4.004) 9.051 7.565 ( 3.092 1.099 -9.341) 9.901 7.913 ( 5.124 6.590 4.809) 9.634 8.076 ( 12.208 11.892 -2.295) 17.196 8.711 ( 21.501 27.624 6.713) 35.644 9.007 ( 15.792 19.381 -4.476) 25.397 12.841 ( 0.416 2.961 0.443) 3.023 12.875 ( 2.830 2.412 -0.816) 3.807 13.706 ( -3.960 1.926 0.894) 4.493 13.745 ( -0.925 0.665 -0.535) 1.259 13.965 ( 2.123 6.777 0.438) 7.116 13.986 ( 4.171 6.718 -0.315) 7.914 14.236 ( -1.794 -5.400 0.528) 5.715 14.270 ( 0.915 -6.381 -0.698) 6.484 15.994 ( -15.236 -24.164 2.147) 28.647 16.117 ( -5.072 -9.697 -2.316) 11.186 17.031 ( -19.329 -30.024 2.740) 35.813 17.175 ( -9.447 -16.265 -2.485) 18.973 ======================= Grid point 442 (69/120) ======================= q-point: ( 0.26 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.791 ( 11.625 23.774 -1.568) 26.510 5.808 ( 14.280 21.700 -1.303) 26.010 6.080 ( 16.049 25.782 8.071) 31.424 6.446 ( 12.781 24.283 -6.202) 28.133 6.926 ( 9.318 26.804 3.295) 28.568 7.058 ( 10.402 19.725 -0.914) 22.319 7.354 ( 2.241 10.078 1.003) 10.373 7.542 ( -1.648 -3.713 -6.896) 8.004 8.097 ( 9.359 3.614 7.769) 12.689 8.364 ( 11.033 4.486 -3.374) 12.379 9.356 ( 20.908 20.829 2.704) 29.636 9.501 ( 18.489 15.390 -2.567) 24.193 12.892 ( 1.031 4.483 1.113) 4.732 12.962 ( 2.910 4.491 -1.461) 5.547 13.633 ( -6.326 2.066 1.535) 6.830 13.707 ( -4.396 1.322 -1.190) 4.742 14.029 ( -2.384 4.843 1.268) 5.545 14.095 ( 1.309 4.401 -1.265) 4.762 14.196 ( 3.259 -5.072 1.270) 6.161 14.259 ( 4.320 -5.629 -1.091) 7.179 15.495 ( -12.546 -23.000 4.636) 26.606 15.868 ( -9.393 -17.911 -11.605) 23.318 16.454 ( -12.424 -21.390 11.979) 27.484 16.852 ( -8.076 -16.095 -5.166) 18.734 ======================= Grid point 443 (70/120) ======================= q-point: ( 0.32 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.136 ( 2.134 21.292 0.165) 21.400 6.167 ( 3.046 19.655 -0.775) 19.904 6.622 ( 15.877 20.913 5.027) 26.734 6.899 ( 11.569 16.232 -5.555) 20.693 7.134 ( 2.470 3.637 4.434) 6.244 7.397 ( 2.547 4.834 -7.036) 8.909 7.549 ( 3.782 23.256 1.614) 23.617 7.614 ( 2.522 22.286 -0.224) 22.429 8.298 ( 10.302 0.860 6.110) 12.008 8.561 ( 9.402 -1.592 -3.914) 10.308 9.844 ( 15.606 10.647 1.925) 18.990 9.945 ( 17.218 7.946 -1.775) 19.046 12.969 ( 1.142 6.695 1.678) 6.996 13.068 ( 2.292 6.932 -1.989) 7.567 13.537 ( -6.529 2.239 1.848) 7.145 13.628 ( -5.742 1.680 -1.545) 6.179 13.955 ( -9.680 1.077 2.800) 10.134 14.107 ( -3.943 1.365 -2.893) 5.078 14.229 ( 5.854 -5.376 1.391) 8.069 14.291 ( 5.713 -6.192 -1.116) 8.498 15.123 ( -3.991 -19.291 3.896) 20.081 15.432 ( -10.527 -24.979 -8.879) 28.523 16.193 ( -1.176 -10.159 9.943) 14.263 16.566 ( -5.697 -15.405 -5.103) 17.199 ======================= Grid point 444 (71/120) ======================= q-point: ( 0.37 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.322 ( -4.738 19.988 0.419) 20.546 6.348 ( -4.709 19.332 -0.488) 19.903 6.983 ( 5.183 9.496 1.822) 10.971 7.047 ( -0.428 1.009 -0.478) 1.195 7.291 ( 7.902 3.751 2.086) 8.992 7.492 ( 5.872 5.445 -5.582) 9.761 7.824 ( -3.087 22.264 1.788) 22.548 7.885 ( -2.048 26.063 -0.548) 26.149 8.464 ( 6.760 0.790 4.105) 7.948 8.666 ( 6.996 -6.076 -3.366) 9.859 10.131 ( 9.712 1.809 2.193) 10.120 10.245 ( 11.721 -0.399 -1.957) 11.890 13.067 ( 0.314 9.431 1.811) 9.609 13.178 ( 0.303 9.197 -2.393) 9.508 13.461 ( -4.783 3.102 2.027) 6.050 13.554 ( -4.530 2.433 -1.562) 5.374 13.741 ( -11.695 -1.920 4.050) 12.524 13.981 ( -8.298 -1.985 -4.956) 9.867 14.282 ( 6.625 -6.450 0.999) 9.300 14.322 ( 5.265 -7.337 -0.613) 9.052 14.953 ( 4.094 -15.910 2.607) 16.634 15.102 ( -0.386 -18.701 -3.026) 18.948 16.136 ( 4.170 -7.478 4.354) 9.606 16.342 ( -2.416 -13.634 -3.268) 14.227 ======================= Grid point 445 (72/120) ======================= q-point: ( 0.42 0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.382 ( -10.280 17.805 0.361) 20.563 6.404 ( -10.163 17.602 -0.444) 20.330 7.041 ( -0.080 0.139 0.579) 0.601 7.054 ( -1.215 2.103 0.203) 2.437 7.396 ( -0.092 0.158 2.540) 2.546 7.595 ( -1.053 1.822 -5.086) 5.504 7.909 ( -9.252 16.024 2.607) 18.686 8.006 ( -12.478 21.612 -1.388) 24.994 8.532 ( 0.371 -0.643 3.189) 3.274 8.695 ( 4.760 -8.244 -2.816) 9.927 10.227 ( 2.510 -4.347 2.323) 5.531 10.348 ( 4.014 -6.952 -2.068) 8.290 13.135 ( -5.287 9.157 1.450) 10.672 13.236 ( -4.872 8.439 -2.571) 10.078 13.436 ( -2.524 4.372 2.219) 5.514 13.528 ( -2.212 3.832 -1.361) 4.629 13.600 ( -0.950 1.644 4.561) 4.941 13.873 ( -0.367 0.635 -5.735) 5.782 14.319 ( 4.907 -8.502 0.226) 9.819 14.322 ( 4.367 -7.560 0.247) 8.734 14.911 ( 8.379 -14.516 2.394) 16.931 15.012 ( 7.178 -12.431 -1.417) 14.424 16.159 ( 4.659 -8.063 1.218) 9.391 16.226 ( 5.147 -8.924 -1.205) 10.372 ======================= Grid point 461 (73/120) ======================= q-point: ( 0.21 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.785 ( 14.882 25.777 -0.815) 29.776 5.802 ( 14.763 25.570 -2.784) 29.657 6.081 ( 14.606 25.298 9.299) 30.656 6.468 ( 12.938 22.410 -6.132) 26.593 7.014 ( 17.478 30.272 2.131) 35.020 7.043 ( 7.562 13.097 0.904) 15.151 7.395 ( 7.293 12.632 -0.628) 14.600 7.530 ( -1.721 -2.981 -7.735) 8.466 8.028 ( 2.965 5.135 8.529) 10.388 8.282 ( 4.721 8.176 -2.729) 9.828 9.273 ( 14.807 25.646 2.511) 29.720 9.412 ( 11.142 19.298 -2.515) 22.425 12.908 ( 2.175 3.768 0.756) 4.416 12.957 ( 3.104 5.375 -1.051) 6.295 13.734 ( -0.235 -0.407 0.419) 0.629 13.739 ( -0.363 -0.629 0.217) 0.758 14.085 ( 2.386 4.132 0.215) 4.776 14.099 ( 2.287 3.962 -0.271) 4.583 14.143 ( -1.932 -3.346 0.426) 3.887 14.170 ( -1.612 -2.792 -0.529) 3.268 15.488 ( -14.220 -24.629 4.670) 28.820 15.858 ( -10.119 -17.527 -11.254) 23.157 16.455 ( -13.560 -23.486 11.436) 29.432 16.839 ( -9.347 -16.190 -5.024) 19.358 ======================= Grid point 462 (74/120) ======================= q-point: ( 0.26 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.257 ( 9.559 22.004 -0.792) 24.004 6.263 ( 10.058 21.822 -0.841) 24.043 6.589 ( 13.966 23.573 6.836) 28.239 6.887 ( 10.010 17.814 -4.127) 20.847 7.140 ( -0.314 0.468 2.517) 2.580 7.391 ( 0.432 0.062 -8.843) 8.854 7.691 ( 11.856 29.074 2.537) 31.501 7.784 ( 8.134 26.734 -1.043) 27.963 8.136 ( 7.277 0.396 7.404) 10.389 8.413 ( 5.261 0.221 -3.568) 6.361 9.725 ( 11.867 14.811 0.856) 18.998 9.775 ( 12.010 10.958 -0.927) 16.284 13.002 ( 2.671 6.271 1.497) 6.979 13.087 ( 3.873 7.566 -1.621) 8.653 13.674 ( -5.733 1.728 1.124) 6.092 13.723 ( -2.383 -0.070 -0.638) 2.468 14.083 ( 0.735 -4.152 0.293) 4.227 14.105 ( -2.324 0.678 0.167) 2.426 14.148 ( 1.527 -3.453 -0.022) 3.776 14.174 ( 0.680 1.686 -0.363) 1.854 15.021 ( -9.608 -22.706 4.398) 25.044 15.376 ( -14.405 -28.221 -10.351) 33.333 16.134 ( -4.405 -10.701 10.745) 15.791 16.522 ( -7.645 -15.636 -5.210) 18.168 ======================= Grid point 463 (75/120) ======================= q-point: ( 0.32 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.571 ( 1.458 20.878 0.351) 20.932 6.597 ( 1.722 21.921 -0.508) 21.995 6.998 ( 6.276 13.823 2.495) 15.385 7.075 ( -1.299 1.343 -0.562) 1.951 7.190 ( 7.599 3.811 2.390) 8.831 7.449 ( 5.418 6.159 -7.536) 11.139 8.038 ( -0.934 10.138 5.140) 11.405 8.164 ( 3.822 30.007 -0.451) 30.253 8.382 ( 10.333 14.167 0.949) 17.561 8.484 ( 6.322 -4.894 -2.302) 8.320 9.991 ( 8.279 3.431 1.055) 9.023 10.048 ( 10.385 1.926 -1.023) 10.611 13.132 ( 3.065 9.136 2.015) 9.845 13.244 ( 3.407 10.111 -2.141) 10.883 13.587 ( -5.897 2.562 1.427) 6.585 13.662 ( -4.668 1.443 -1.342) 5.067 13.955 ( -12.790 -1.140 2.593) 13.100 14.086 ( 1.010 -4.292 -1.017) 4.525 14.131 ( -0.631 -4.817 -1.057) 4.972 14.160 ( 1.937 -4.403 -0.674) 4.858 14.722 ( 0.385 -19.771 2.930) 19.991 14.913 ( -4.064 -24.427 -4.376) 25.146 16.014 ( 0.593 -7.530 5.422) 9.298 16.259 ( -4.551 -14.023 -3.758) 15.215 ======================= Grid point 464 (76/120) ======================= q-point: ( 0.37 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.735 ( -6.715 19.919 0.540) 21.027 6.768 ( -7.408 21.069 -0.636) 22.343 7.047 ( -0.928 -0.332 0.611) 1.159 7.076 ( -0.180 0.355 -0.427) 0.584 7.397 ( 4.179 6.778 2.985) 8.503 7.609 ( 3.120 4.860 -5.494) 7.971 8.072 ( 0.567 -0.365 6.200) 6.236 8.365 ( -1.493 7.360 -6.269) 9.783 8.575 ( 0.097 9.640 2.966) 10.087 8.643 ( -2.531 18.579 -0.505) 18.758 10.107 ( 5.530 -4.135 1.258) 7.019 10.176 ( 6.885 -6.308 -1.219) 9.417 13.289 ( 1.268 11.963 1.635) 12.140 13.393 ( -0.597 11.228 -2.462) 11.510 13.533 ( -3.758 3.831 1.569) 5.591 13.609 ( -3.078 2.764 -1.359) 4.354 13.701 ( -10.772 -1.584 4.024) 11.607 13.934 ( -7.860 -2.223 -5.151) 9.657 14.132 ( 5.757 -8.059 0.728) 9.930 14.161 ( 4.499 -7.847 -0.238) 9.049 14.603 ( 7.303 -17.629 3.215) 19.350 14.745 ( 6.261 -16.384 -2.164) 17.672 15.990 ( 4.656 -6.544 1.816) 8.234 16.084 ( -0.255 -11.012 -1.602) 11.131 ======================= Grid point 481 (77/120) ======================= q-point: ( 0.26 0.26 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.668 ( 10.312 17.861 0.290) 20.627 6.698 ( 11.508 19.932 -0.716) 23.027 7.031 ( 10.447 18.094 3.849) 21.245 7.107 ( 1.477 2.558 -0.547) 3.004 7.118 ( -0.308 -0.534 2.053) 2.144 7.431 ( 4.013 6.950 -9.079) 12.117 8.084 ( -1.370 -2.373 8.001) 8.458 8.322 ( 16.437 28.470 0.819) 32.884 8.367 ( 14.840 25.704 -0.962) 29.697 8.375 ( -1.594 -2.760 -3.709) 4.891 9.935 ( 2.900 5.023 0.346) 5.811 9.954 ( 3.947 6.836 -0.346) 7.901 13.150 ( 4.748 8.224 2.104) 9.726 13.266 ( 5.570 9.648 -2.104) 11.338 13.692 ( -0.746 -1.291 0.375) 1.538 13.700 ( -0.549 -0.950 0.188) 1.113 14.013 ( -1.566 -2.713 -0.587) 3.187 14.025 ( -2.323 -4.023 -1.263) 4.814 14.159 ( -1.221 -2.115 1.095) 2.677 14.161 ( -0.957 -1.658 1.107) 2.211 14.599 ( -9.903 -17.152 2.471) 19.959 14.804 ( -14.678 -25.422 -5.231) 29.817 15.969 ( -3.423 -5.928 5.766) 8.950 16.226 ( -7.425 -12.860 -3.902) 15.353 ======================= Grid point 482 (78/120) ======================= q-point: ( 0.32 0.26 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.969 ( 2.866 15.106 1.176) 15.420 7.035 ( 2.238 14.961 -1.251) 15.179 7.082 ( -1.368 3.262 0.300) 3.550 7.094 ( -1.403 4.664 -0.208) 4.875 7.381 ( 8.065 11.677 2.807) 14.467 7.594 ( 4.411 5.990 -6.081) 9.608 8.002 ( -0.740 -7.757 6.896) 10.406 8.267 ( -0.397 -11.134 -3.936) 11.816 8.821 ( 5.223 28.538 0.885) 29.025 8.861 ( 7.495 25.761 -0.607) 26.836 9.977 ( 2.491 -4.728 0.751) 5.396 10.018 ( 2.678 -5.095 -0.715) 5.800 13.339 ( 5.419 10.919 2.223) 12.391 13.472 ( 4.763 11.683 -2.766) 12.916 13.640 ( -3.938 2.606 0.808) 4.790 13.682 ( -1.926 0.583 -0.854) 2.186 13.909 ( -10.212 -2.964 1.083) 10.688 13.989 ( 1.841 -5.964 -2.011) 6.558 14.001 ( -3.793 -4.007 2.461) 6.041 14.117 ( -6.251 -2.368 -1.574) 6.867 14.323 ( -0.466 -18.202 2.730) 18.412 14.465 ( 4.014 -19.110 -2.525) 19.689 15.885 ( 0.285 -4.879 2.471) 5.476 16.009 ( -3.547 -10.017 -2.048) 10.822 ======================= Grid point 483 (79/120) ======================= q-point: ( 0.37 0.26 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.034 ( -0.010 0.017 0.185) 0.186 7.051 ( 0.027 -0.052 -0.576) 0.579 7.130 ( -9.169 15.881 1.374) 18.389 7.193 ( -10.733 18.590 -1.044) 21.491 7.525 ( -2.810 4.868 1.912) 5.937 7.671 ( -0.583 1.010 -4.438) 4.589 7.944 ( 5.149 -8.920 6.076) 11.958 8.188 ( 7.480 -12.956 -3.857) 15.449 9.031 ( -13.160 22.794 1.056) 26.341 9.076 ( -11.644 20.167 -0.637) 23.296 9.968 ( 5.225 -9.050 0.500) 10.462 9.996 ( 6.100 -10.566 -0.518) 12.211 13.528 ( -4.966 8.595 0.398) 9.934 13.564 ( -2.153 3.733 -1.547) 4.578 13.641 ( -4.532 7.849 0.427) 9.074 13.670 ( -1.593 2.761 -0.890) 3.309 13.717 ( -2.892 5.010 3.939) 6.999 13.918 ( -0.833 1.441 -4.510) 4.807 13.968 ( 4.112 -7.122 1.009) 8.285 14.022 ( 2.789 -4.832 -0.614) 5.613 14.252 ( 9.419 -16.315 4.106) 19.281 14.419 ( 8.894 -15.405 -2.444) 17.955 15.875 ( 2.645 -4.575 0.721) 5.334 15.912 ( 3.107 -5.390 -0.610) 6.251 ======================= Grid point 502 (80/120) ======================= q-point: ( 0.32 0.32 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 380 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.032 ( -0.156 -0.270 0.168) 0.354 7.041 ( -0.596 -1.032 -0.167) 1.204 7.353 ( 7.880 13.648 1.242) 15.808 7.439 ( 7.530 13.043 -2.065) 15.201 7.571 ( 3.557 6.161 1.382) 7.248 7.658 ( -0.164 -0.285 -2.222) 2.246 7.826 ( -3.528 -6.111 4.308) 8.268 8.002 ( -7.508 -13.004 -2.678) 15.253 9.330 ( 10.417 18.043 0.065) 20.835 9.333 ( 10.736 18.594 -0.044) 21.471 9.815 ( -5.440 -9.422 0.529) 10.892 9.842 ( -6.226 -10.783 -0.470) 12.460 13.561 ( 5.308 9.194 0.145) 10.617 13.639 ( 0.713 1.236 -3.281) 3.578 13.695 ( 2.284 3.955 1.391) 4.774 13.760 ( 5.056 8.757 -1.135) 10.175 13.859 ( -0.774 -1.340 0.932) 1.806 13.884 ( -2.634 -4.563 0.531) 5.295 13.942 ( -4.432 -7.677 4.549) 9.964 13.960 ( -2.437 -4.221 1.609) 5.133 14.107 ( -4.983 -8.631 -2.366) 10.243 14.140 ( -3.940 -6.824 -2.548) 8.281 15.823 ( -0.580 -1.005 0.747) 1.380 15.860 ( -2.512 -4.351 -0.602) 5.060 ======================= Grid point 758 (81/120) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.000 0.000 -30.516) 30.516 1.525 ( 0.000 -0.000 -30.516) 30.516 1.525 ( 0.000 0.000 30.516) 30.516 1.525 ( 0.000 0.000 30.516) 30.516 2.752 ( -0.000 -0.000 -55.299) 55.299 2.752 ( 0.000 0.000 55.301) 55.301 5.325 ( -0.000 0.000 -10.427) 10.427 5.325 ( -0.000 0.000 -10.427) 10.427 5.325 ( -0.000 0.000 10.427) 10.427 5.325 ( -0.000 -0.000 10.427) 10.427 9.895 ( 0.000 0.000 -21.350) 21.350 9.895 ( 0.000 -0.000 21.352) 21.352 12.767 ( -0.000 0.000 -2.142) 2.142 12.767 ( -0.000 0.000 -2.142) 2.142 12.767 ( 0.000 -0.000 2.142) 2.142 12.767 ( 0.000 -0.000 2.142) 2.142 13.717 ( 0.000 0.000 -1.233) 1.233 13.717 ( 0.000 0.000 -1.233) 1.233 13.717 ( 0.000 0.000 1.233) 1.233 13.717 ( 0.000 0.000 1.233) 1.233 18.872 ( 0.000 0.000 -6.254) 6.254 18.872 ( -0.000 -0.000 6.256) 6.256 20.540 ( 0.000 0.000 -2.641) 2.641 20.540 ( 0.000 -0.000 2.642) 2.642 ======================= Grid point 760 (82/120) ======================= q-point: ( 0.05 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 23.646 13.652 -25.616) 37.440 1.834 ( 23.646 13.652 25.616) 37.439 2.120 ( 35.951 20.756 -26.516) 49.258 2.120 ( 35.947 20.754 26.518) 49.256 2.876 ( 15.900 9.180 -45.015) 48.615 2.876 ( 15.903 9.181 45.016) 48.617 5.352 ( 2.289 1.322 -10.453) 10.782 5.352 ( 2.289 1.322 10.453) 10.782 5.513 ( 14.181 8.187 -10.533) 19.470 5.513 ( 14.181 8.188 10.533) 19.470 9.250 ( -32.746 -18.906 -4.387) 38.066 9.250 ( -32.747 -18.907 4.389) 38.067 12.768 ( 0.158 0.091 -2.142) 2.150 12.768 ( 0.158 0.091 2.142) 2.150 12.883 ( 7.686 4.438 -3.233) 9.446 12.883 ( 7.686 4.438 3.233) 9.446 13.717 ( -0.041 -0.024 -1.215) 1.216 13.717 ( -0.041 -0.024 1.216) 1.216 14.274 ( 28.405 16.400 -16.966) 36.928 14.274 ( 28.405 16.400 16.966) 36.928 18.545 ( -25.332 -14.626 -4.002) 29.524 18.545 ( -25.333 -14.626 4.004) 29.525 19.907 ( -33.445 -19.309 -17.042) 42.212 19.907 ( -33.444 -19.309 17.043) 42.212 ======================= Grid point 762 (83/120) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( 32.308 18.653 -19.213) 41.963 2.519 ( 32.308 18.653 19.213) 41.963 2.667 ( 15.524 8.963 -35.152) 39.459 2.667 ( 15.523 8.962 35.155) 39.461 3.792 ( 53.975 31.163 -15.762) 64.287 3.792 ( 53.975 31.163 15.762) 64.287 5.432 ( 4.418 2.551 -10.555) 11.723 5.432 ( 4.418 2.551 10.555) 11.723 5.930 ( 20.193 11.658 -7.900) 24.619 5.930 ( 20.193 11.659 7.900) 24.619 8.694 ( -15.432 -8.910 -4.783) 18.450 8.694 ( -15.433 -8.910 4.785) 18.452 12.774 ( 0.336 0.194 -2.180) 2.214 12.774 ( 0.336 0.194 2.180) 2.214 13.096 ( 9.841 5.681 -4.497) 12.221 13.096 ( 9.841 5.681 4.497) 12.221 13.714 ( -0.224 -0.129 -1.209) 1.236 13.714 ( -0.224 -0.129 1.209) 1.236 14.709 ( 8.824 5.095 -13.445) 16.870 14.709 ( 8.824 5.095 13.445) 16.870 17.877 ( -27.763 -16.029 -3.179) 32.215 17.877 ( -27.762 -16.029 3.182) 32.215 19.272 ( -22.276 -12.861 -17.611) 31.174 19.272 ( -22.276 -12.861 17.612) 31.174 ======================= Grid point 764 (84/120) ======================= q-point: ( 0.16 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.108 ( 22.932 13.240 -24.489) 36.068 3.109 ( 22.932 13.240 24.492) 36.069 3.303 ( 33.123 19.124 -15.443) 41.247 3.303 ( 33.123 19.124 15.443) 41.247 5.116 ( 55.434 32.005 -6.323) 64.322 5.116 ( 55.434 32.005 6.323) 64.321 5.560 ( 6.387 3.687 -10.779) 13.060 5.560 ( 6.387 3.687 10.779) 13.060 6.436 ( 21.979 12.689 -4.812) 25.831 6.436 ( 21.979 12.690 4.812) 25.831 8.445 ( -6.639 -3.833 -4.559) 8.919 8.445 ( -6.641 -3.834 4.561) 8.922 12.784 ( 0.528 0.305 -2.322) 2.401 12.784 ( 0.528 0.305 2.322) 2.401 13.330 ( 9.669 5.582 -3.870) 11.816 13.330 ( 9.669 5.582 3.870) 11.816 13.704 ( -0.674 -0.389 -1.328) 1.540 13.704 ( -0.674 -0.389 1.328) 1.540 14.762 ( -2.943 -1.699 -6.094) 6.978 14.762 ( -2.943 -1.699 6.094) 6.978 17.292 ( -21.330 -12.315 -10.338) 26.712 17.292 ( -21.330 -12.315 10.341) 26.713 18.773 ( -20.693 -11.947 -14.320) 27.857 18.773 ( -20.693 -11.947 14.320) 27.857 ======================= Grid point 766 (85/120) ======================= q-point: ( 0.21 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.749 ( 30.592 17.663 -13.745) 37.905 3.749 ( 30.591 17.662 13.747) 37.905 4.060 ( 30.246 17.463 -13.417) 37.414 4.060 ( 30.246 17.463 13.417) 37.414 5.735 ( 8.528 4.923 -11.053) 14.803 5.735 ( 8.528 4.923 11.053) 14.803 6.354 ( 47.751 27.569 -2.102) 55.178 6.354 ( 47.752 27.570 2.101) 55.180 6.949 ( 21.134 12.202 -3.052) 24.593 6.949 ( 21.134 12.202 3.054) 24.594 8.359 ( -0.418 -0.242 -1.290) 1.378 8.359 ( -0.418 -0.241 1.293) 1.380 12.799 ( 0.702 0.405 -2.578) 2.702 12.799 ( 0.702 0.405 2.578) 2.702 13.548 ( 8.634 4.985 -2.045) 10.177 13.548 ( 8.634 4.985 2.045) 10.177 13.679 ( -1.451 -0.838 -1.639) 2.344 13.679 ( -1.451 -0.838 1.639) 2.344 14.634 ( -6.594 -3.807 -2.393) 7.981 14.634 ( -6.594 -3.807 2.393) 7.981 16.858 ( -15.787 -9.114 -11.456) 21.530 16.858 ( -15.787 -9.115 11.459) 21.532 18.273 ( -21.704 -12.531 -10.881) 27.321 18.273 ( -21.703 -12.530 10.881) 27.321 ======================= Grid point 768 (86/120) ======================= q-point: ( 0.26 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.527 ( 34.457 19.894 -7.402) 40.470 4.527 ( 34.456 19.893 7.404) 40.469 4.713 ( 24.439 14.110 -11.805) 30.589 4.713 ( 24.439 14.110 11.805) 30.589 5.971 ( 11.543 6.664 -10.809) 17.161 5.971 ( 11.543 6.664 10.809) 17.161 7.198 ( 18.712 10.804 -14.943) 26.271 7.198 ( 18.713 10.804 14.945) 26.272 7.524 ( 29.730 17.164 -7.732) 35.189 7.524 ( 29.730 17.164 7.732) 35.189 8.472 ( 11.959 6.905 -7.247) 15.595 8.472 ( 11.961 6.905 7.248) 15.597 12.817 ( 0.805 0.465 -2.883) 3.029 12.817 ( 0.805 0.465 2.883) 3.029 13.633 ( -2.469 -1.425 -2.055) 3.514 13.633 ( -2.469 -1.425 2.055) 3.514 13.734 ( 6.930 4.001 -0.526) 8.019 13.734 ( 6.930 4.001 0.526) 8.019 14.497 ( -4.271 -2.466 -1.890) 5.282 14.497 ( -4.271 -2.466 1.890) 5.282 16.517 ( -13.640 -7.875 -6.172) 16.916 16.517 ( -13.640 -7.875 6.174) 16.917 17.750 ( -22.126 -12.775 -5.080) 26.049 17.750 ( -22.126 -12.775 5.080) 26.049 ======================= Grid point 770 (87/120) ======================= q-point: ( 0.32 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.198 ( 16.406 9.472 -9.009) 20.977 5.198 ( 16.406 9.472 9.009) 20.977 5.351 ( 34.551 19.948 -6.133) 40.365 5.351 ( 34.551 19.948 6.135) 40.365 6.287 ( 15.044 8.686 -8.842) 19.492 6.287 ( 15.044 8.686 8.842) 19.492 7.416 ( 2.892 1.670 -11.372) 11.852 7.416 ( 2.891 1.669 11.375) 11.854 8.108 ( 18.392 10.619 -6.121) 22.102 8.108 ( 18.392 10.619 6.121) 22.102 8.975 ( 28.114 16.231 -7.683) 33.360 8.975 ( 28.114 16.231 7.683) 33.360 12.836 ( 0.787 0.455 -3.149) 3.278 12.836 ( 0.787 0.455 3.149) 3.278 13.563 ( -3.418 -1.973 -2.439) 4.640 13.563 ( -3.418 -1.973 2.439) 4.640 13.865 ( 3.930 2.269 -2.174) 5.032 13.865 ( 3.930 2.269 2.174) 5.032 14.446 ( -0.066 -0.038 -2.011) 2.012 14.446 ( -0.066 -0.038 2.011) 2.012 16.188 ( -14.471 -8.355 -2.758) 16.936 16.188 ( -14.471 -8.355 2.759) 16.936 17.253 ( -19.091 -11.022 -3.564) 22.331 17.253 ( -19.091 -11.022 3.565) 22.330 ======================= Grid point 772 (88/120) ======================= q-point: ( 0.37 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.499 ( 9.463 5.464 -5.471) 12.220 5.499 ( 9.463 5.464 5.471) 12.221 6.129 ( 30.332 17.512 -6.973) 35.711 6.129 ( 30.332 17.512 6.975) 35.712 6.658 ( 15.515 8.957 -5.774) 18.823 6.658 ( 15.515 8.958 5.774) 18.823 7.416 ( -1.640 -0.947 -8.301) 8.515 7.416 ( -1.642 -0.948 8.304) 8.518 8.461 ( 12.203 7.045 -7.624) 16.021 8.461 ( 12.202 7.045 7.624) 16.021 9.645 ( 26.353 15.215 -5.336) 30.895 9.645 ( 26.353 15.215 5.337) 30.895 12.853 ( 0.633 0.366 -3.312) 3.392 12.853 ( 0.633 0.366 3.312) 3.392 13.476 ( -3.781 -2.183 -2.695) 5.131 13.476 ( -3.781 -2.183 2.695) 5.131 13.905 ( -0.844 -0.487 -4.412) 4.518 13.905 ( -0.844 -0.487 4.413) 4.519 14.481 ( 2.533 1.462 -1.858) 3.465 14.481 ( 2.533 1.462 1.859) 3.465 15.840 ( -14.185 -8.190 -8.380) 18.398 15.840 ( -14.184 -8.189 8.381) 18.398 16.873 ( -12.765 -7.370 -9.720) 17.657 16.873 ( -12.765 -7.370 9.721) 17.657 ======================= Grid point 774 (89/120) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.666 ( 4.919 2.840 -3.088) 6.465 5.666 ( 4.919 2.840 3.088) 6.465 6.734 ( 19.280 11.132 -6.960) 23.326 6.734 ( 19.282 11.133 6.962) 23.329 6.985 ( 11.394 6.578 -3.574) 13.633 6.985 ( 11.394 6.578 3.575) 13.633 7.390 ( 0.497 0.287 -6.124) 6.151 7.390 ( 0.497 0.287 6.126) 6.153 8.693 ( 7.318 4.225 -7.883) 11.556 8.693 ( 7.318 4.225 7.883) 11.556 10.170 ( 17.413 10.053 -5.139) 20.753 10.170 ( 17.413 10.053 5.139) 20.753 12.865 ( 0.381 0.220 -3.354) 3.382 12.865 ( 0.381 0.220 3.354) 3.382 13.392 ( -3.054 -1.763 -2.797) 4.501 13.392 ( -3.054 -1.763 2.797) 4.501 13.826 ( -5.301 -3.061 -6.734) 9.100 13.826 ( -5.301 -3.061 6.735) 9.101 14.547 ( 2.704 1.561 -1.479) 3.455 14.547 ( 2.704 1.561 1.479) 3.455 15.561 ( -8.701 -5.024 -6.555) 11.996 15.561 ( -8.700 -5.023 6.557) 11.997 16.643 ( -6.880 -3.972 -8.858) 11.898 16.643 ( -6.879 -3.972 8.859) 11.898 ======================= Grid point 776 (90/120) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.741 ( 1.546 0.893 -2.054) 2.721 5.741 ( 1.546 0.893 2.054) 2.721 6.997 ( 3.925 2.266 -3.958) 6.017 6.997 ( 3.927 2.267 3.964) 6.023 7.173 ( 4.160 2.402 -2.531) 5.430 7.173 ( 4.160 2.402 2.531) 5.430 7.457 ( 3.470 2.003 -2.689) 4.825 7.457 ( 3.471 2.004 2.689) 4.826 8.807 ( 2.346 1.355 -7.619) 8.086 8.807 ( 2.347 1.355 7.619) 8.087 10.451 ( 6.049 3.493 -5.492) 8.886 10.451 ( 6.050 3.493 5.492) 8.886 12.871 ( 0.118 0.068 -3.329) 3.332 12.871 ( 0.118 0.068 3.329) 3.332 13.340 ( -1.183 -0.683 -2.799) 3.115 13.340 ( -1.183 -0.683 2.799) 3.115 13.708 ( -3.331 -1.923 -7.791) 8.689 13.708 ( -3.330 -1.923 7.793) 8.690 14.595 ( 1.124 0.649 -0.902) 1.581 14.595 ( 1.124 0.649 0.902) 1.581 15.432 ( -2.469 -1.426 -2.177) 3.587 15.432 ( -2.469 -1.426 2.180) 3.589 16.538 ( -2.180 -1.259 -4.208) 4.904 16.538 ( -2.180 -1.259 4.208) 4.903 ======================= Grid point 798 (91/120) ======================= q-point: ( 0.05 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 16.991 29.430 -16.353) 37.713 2.308 ( 16.992 29.431 16.356) 37.715 2.583 ( 10.921 18.916 -31.660) 38.464 2.584 ( 10.921 18.916 31.660) 38.464 3.456 ( 28.090 48.654 -20.671) 59.862 3.456 ( 28.091 48.654 20.671) 59.863 5.411 ( 2.526 4.376 -10.486) 11.639 5.411 ( 2.526 4.376 10.486) 11.639 5.801 ( 10.794 18.696 -8.765) 23.300 5.801 ( 10.794 18.696 8.765) 23.300 8.803 ( -11.087 -19.203 -4.124) 22.555 8.803 ( -11.088 -19.204 4.126) 22.556 12.772 ( 0.121 0.210 -1.856) 1.871 12.772 ( 0.121 0.210 1.856) 1.871 13.035 ( 5.555 9.621 -4.252) 11.895 13.035 ( 5.555 9.621 4.252) 11.895 13.717 ( 0.027 0.046 -1.099) 1.100 13.717 ( 0.027 0.046 1.099) 1.100 14.637 ( 7.742 13.409 -15.511) 21.917 14.637 ( 7.742 13.409 15.511) 21.916 18.056 ( -16.660 -28.856 -0.855) 33.331 18.056 ( -16.659 -28.855 0.858) 33.330 19.418 ( -13.838 -23.967 -18.473) 33.274 19.418 ( -13.837 -23.967 18.473) 33.274 ======================= Grid point 800 (92/120) ======================= q-point: ( 0.11 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 18.479 17.015 -18.084) 30.952 2.870 ( 18.477 17.013 18.092) 30.954 3.103 ( 21.262 30.927 -5.849) 37.984 3.103 ( 21.260 30.926 5.844) 37.981 4.623 ( 42.661 46.812 -8.758) 63.937 4.623 ( 42.660 46.812 8.758) 63.937 5.531 ( 4.412 7.496 -10.560) 13.681 5.531 ( 4.412 7.496 10.560) 13.681 6.240 ( 16.642 17.806 -5.747) 25.041 6.240 ( 16.643 17.807 5.747) 25.042 8.510 ( -6.879 -8.005 -5.226) 11.778 8.510 ( -6.880 -8.006 5.228) 11.780 12.778 ( 0.380 0.147 -1.776) 1.822 12.778 ( 0.380 0.147 1.776) 1.822 13.250 ( 7.457 8.894 -4.234) 12.354 13.250 ( 7.457 8.894 4.234) 12.354 13.716 ( -0.417 0.354 -1.028) 1.165 13.716 ( -0.417 0.354 1.028) 1.165 14.768 ( 0.216 -0.386 -8.399) 8.410 14.768 ( 0.216 -0.386 8.399) 8.410 17.480 ( -17.960 -20.889 -8.344) 28.784 17.480 ( -17.960 -20.889 8.347) 28.785 18.946 ( -15.686 -18.195 -15.430) 28.551 18.946 ( -15.686 -18.195 15.430) 28.551 ======================= Grid point 802 (93/120) ======================= q-point: ( 0.16 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.438 ( 24.901 19.997 -15.172) 35.357 3.438 ( 24.900 19.997 15.175) 35.358 3.836 ( 23.790 30.588 -11.671) 40.470 3.836 ( 23.789 30.588 11.671) 40.470 5.629 ( 14.383 10.092 -8.986) 19.735 5.629 ( 14.384 10.092 8.986) 19.735 5.924 ( 35.047 38.102 -3.183) 51.867 5.924 ( 35.046 38.101 3.183) 51.866 6.729 ( 18.693 15.357 -2.983) 24.375 6.729 ( 18.693 15.357 2.983) 24.375 8.373 ( -2.519 -2.702 -2.236) 4.318 8.374 ( -2.520 -2.703 2.238) 4.321 12.789 ( 0.701 0.139 -1.976) 2.101 12.789 ( 0.701 0.139 1.976) 2.101 13.470 ( 7.414 7.794 -2.835) 11.124 13.470 ( 7.414 7.794 2.835) 11.124 13.707 ( -1.337 0.696 -1.206) 1.930 13.707 ( -1.337 0.696 1.206) 1.930 14.682 ( -4.705 -6.062 -3.372) 8.382 14.682 ( -4.705 -6.062 3.372) 8.382 17.010 ( -14.609 -14.605 -11.885) 23.832 17.010 ( -14.609 -14.605 11.887) 23.834 18.470 ( -17.633 -17.320 -12.427) 27.665 18.470 ( -17.633 -17.320 12.427) 27.665 ======================= Grid point 804 (94/120) ======================= q-point: ( 0.21 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.149 ( 30.239 21.763 -7.768) 38.057 4.149 ( 30.238 21.763 7.770) 38.057 4.539 ( 20.979 27.926 -11.336) 36.722 4.539 ( 20.979 27.926 11.336) 36.722 5.882 ( 8.578 9.908 -10.600) 16.855 5.882 ( 8.578 9.908 10.600) 16.855 6.931 ( 30.068 25.157 -11.209) 40.775 6.931 ( 30.070 25.158 11.209) 40.777 7.228 ( 22.576 16.423 -6.843) 28.744 7.228 ( 22.577 16.424 6.845) 28.746 8.381 ( 4.660 2.957 -4.498) 7.120 8.381 ( 4.662 2.958 4.500) 7.123 12.806 ( 0.940 0.315 -2.323) 2.526 12.806 ( 0.940 0.315 2.323) 2.526 13.657 ( 3.078 3.637 -0.604) 4.803 13.657 ( 3.077 3.637 0.604) 4.802 13.691 ( 0.681 3.868 -0.799) 4.008 13.691 ( 0.681 3.868 0.799) 4.008 14.528 ( -4.281 -6.332 -1.770) 7.845 14.528 ( -4.281 -6.332 1.770) 7.845 16.645 ( -12.043 -11.606 -9.142) 19.061 16.645 ( -12.043 -11.607 9.144) 19.062 17.962 ( -19.251 -17.637 -7.994) 27.305 17.962 ( -19.251 -17.637 7.994) 27.305 ======================= Grid point 806 (95/120) ======================= q-point: ( 0.26 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.909 ( 29.209 18.526 -4.318) 34.857 4.909 ( 29.208 18.525 4.321) 34.857 5.150 ( 17.843 26.489 -9.128) 33.217 5.150 ( 17.845 26.489 9.128) 33.218 6.173 ( 10.974 13.370 -9.656) 19.810 6.173 ( 10.974 13.371 9.656) 19.810 7.355 ( 7.566 4.751 -12.471) 15.341 7.355 ( 7.565 4.751 12.473) 15.342 7.873 ( 22.359 15.285 -5.231) 27.585 7.873 ( 22.359 15.284 5.231) 27.584 8.687 ( 21.332 14.276 -8.700) 27.103 8.687 ( 21.332 14.277 8.701) 27.103 12.828 ( 0.951 0.756 -2.695) 2.956 12.828 ( 0.951 0.756 2.695) 2.956 13.621 ( -3.945 0.232 -2.161) 4.504 13.621 ( -3.945 0.232 2.161) 4.504 13.833 ( 4.178 5.532 -1.146) 7.026 13.833 ( 4.178 5.532 1.146) 7.026 14.429 ( -0.452 -4.045 -1.899) 4.491 14.429 ( -0.452 -4.045 1.899) 4.491 16.318 ( -11.963 -11.657 -1.350) 16.758 16.318 ( -11.963 -11.658 1.352) 16.759 17.443 ( -18.377 -16.883 -0.464) 24.959 17.443 ( -18.377 -16.883 0.465) 24.959 ======================= Grid point 808 (96/120) ======================= q-point: ( 0.32 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.425 ( 11.314 13.475 -5.670) 18.486 5.425 ( 11.313 13.476 5.671) 18.486 5.822 ( 26.897 24.382 -7.150) 37.001 5.822 ( 26.898 24.382 7.152) 37.002 6.539 ( 12.581 16.012 -6.925) 21.509 6.539 ( 12.581 16.012 6.925) 21.509 7.425 ( -0.144 -0.621 -9.151) 9.173 7.425 ( -0.146 -0.622 9.154) 9.176 8.296 ( 14.431 7.539 -6.978) 17.714 8.296 ( 14.430 7.539 6.978) 17.714 9.324 ( 27.689 17.117 -5.949) 33.092 9.324 ( 27.689 17.117 5.950) 33.092 12.854 ( 0.629 1.483 -3.002) 3.407 12.854 ( 0.629 1.483 3.002) 3.407 13.541 ( -4.876 -0.176 -2.536) 5.499 13.541 ( -4.876 -0.176 2.536) 5.499 13.923 ( 0.413 3.150 -3.039) 4.397 13.923 ( 0.413 3.150 3.040) 4.397 14.426 ( 3.158 -1.976 -1.938) 4.199 14.426 ( 3.158 -1.976 1.938) 4.199 15.969 ( -12.781 -13.083 -6.822) 19.520 15.969 ( -12.780 -13.082 6.824) 19.520 16.997 ( -13.412 -13.684 -7.730) 20.661 16.997 ( -13.411 -13.683 7.731) 20.661 ======================= Grid point 810 (97/120) ======================= q-point: ( 0.37 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.671 ( 3.251 11.369 -3.473) 12.324 5.671 ( 3.251 11.369 3.473) 12.324 6.500 ( 22.949 17.802 -7.313) 29.951 6.500 ( 22.951 17.803 7.315) 29.953 6.913 ( 10.073 15.818 -4.335) 19.248 6.913 ( 10.073 15.818 4.336) 19.248 7.393 ( -1.153 -1.051 -6.718) 6.897 7.393 ( -1.154 -1.051 6.721) 6.900 8.574 ( 10.431 3.775 -7.715) 13.512 8.574 ( 10.431 3.775 7.715) 13.512 9.926 ( 22.111 11.806 -4.762) 25.514 9.926 ( 22.111 11.806 4.762) 25.514 12.879 ( -0.047 2.449 -3.192) 4.024 12.879 ( -0.047 2.449 3.193) 4.024 13.452 ( -4.704 -0.177 -2.719) 5.436 13.452 ( -4.704 -0.177 2.719) 5.436 13.899 ( -4.817 -0.280 -5.430) 7.264 13.899 ( -4.817 -0.280 5.430) 7.264 14.482 ( 4.550 -1.403 -1.694) 5.054 14.482 ( 4.550 -1.403 1.694) 5.054 15.632 ( -9.283 -12.021 -8.103) 17.214 15.632 ( -9.282 -12.020 8.105) 17.214 16.696 ( -7.134 -9.788 -9.992) 15.701 16.696 ( -7.133 -9.787 9.993) 15.701 ======================= Grid point 812 (98/120) ======================= q-point: ( 0.42 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.795 ( -1.163 9.647 -2.051) 9.930 5.795 ( -1.163 9.647 2.051) 9.931 6.924 ( 9.095 6.900 -4.978) 12.454 6.924 ( 9.098 6.901 4.982) 12.459 7.195 ( 3.863 13.884 -2.313) 14.595 7.195 ( 3.863 13.883 2.313) 14.595 7.410 ( 3.281 1.775 -4.177) 5.601 7.410 ( 3.283 1.776 4.178) 5.602 8.741 ( 5.935 0.385 -7.539) 9.602 8.741 ( 5.935 0.385 7.539) 9.603 10.324 ( 12.650 4.740 -5.022) 14.413 10.324 ( 12.650 4.740 5.023) 14.413 12.901 ( -1.030 3.435 -3.236) 4.830 12.901 ( -1.030 3.435 3.236) 4.830 13.381 ( -3.302 0.618 -2.744) 4.338 13.381 ( -3.302 0.618 2.744) 4.338 13.772 ( -6.364 -2.217 -7.283) 9.923 13.772 ( -6.364 -2.217 7.285) 9.923 14.542 ( 3.869 -2.023 -1.150) 4.515 14.542 ( 3.869 -2.023 1.150) 4.515 15.424 ( -2.352 -8.307 -4.250) 9.623 15.424 ( -2.352 -8.307 4.252) 9.624 16.532 ( -2.009 -6.798 -6.521) 9.631 16.532 ( -2.009 -6.797 6.521) 9.631 ======================= Grid point 814 (99/120) ======================= q-point: ( 0.47 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.833 ( -4.569 7.914 -1.622) 9.281 5.833 ( -4.569 7.914 1.622) 9.281 7.018 ( -0.151 0.259 -2.211) 2.231 7.018 ( -0.150 0.260 2.217) 2.237 7.303 ( -5.622 9.737 -1.667) 11.366 7.303 ( -5.622 9.737 1.668) 11.366 7.476 ( 0.190 -0.331 -2.597) 2.625 7.476 ( 0.190 -0.331 2.596) 2.624 8.795 ( 1.436 -2.487 -7.296) 7.841 8.795 ( 1.436 -2.487 7.296) 7.841 10.462 ( 1.369 -2.371 -5.237) 5.909 10.462 ( 1.369 -2.371 5.237) 5.910 12.910 ( -2.105 3.645 -3.201) 5.288 12.910 ( -2.105 3.645 3.201) 5.288 13.354 ( -1.127 1.951 -2.726) 3.537 13.354 ( -1.127 1.951 2.726) 3.537 13.693 ( -0.299 0.516 -7.749) 7.772 13.693 ( -0.299 0.517 7.751) 7.774 14.568 ( 1.877 -3.251 -0.643) 3.809 14.568 ( 1.877 -3.251 0.643) 3.809 15.364 ( 3.001 -5.197 -0.671) 6.039 15.364 ( 3.000 -5.198 0.674) 6.039 16.480 ( 2.453 -4.250 -2.591) 5.549 16.480 ( 2.453 -4.250 2.590) 5.549 ======================= Grid point 840 (100/120) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.314 ( 15.195 26.318 -15.014) 33.896 3.314 ( 15.194 26.317 15.017) 33.897 3.791 ( 20.174 34.942 -9.835) 41.530 3.791 ( 20.174 34.942 9.835) 41.529 5.513 ( 16.252 28.149 -6.225) 33.094 5.513 ( 16.252 28.149 6.225) 33.095 5.843 ( 18.943 32.810 -6.631) 38.462 5.843 ( 18.942 32.809 6.631) 38.461 6.635 ( 11.656 20.189 -2.779) 23.478 6.635 ( 11.657 20.190 2.780) 23.478 8.383 ( -2.403 -4.163 -2.845) 5.586 8.383 ( -2.404 -4.165 2.847) 5.588 12.782 ( 0.199 0.345 -1.194) 1.258 12.782 ( 0.199 0.345 1.194) 1.258 13.444 ( 5.601 9.701 -3.097) 11.622 13.444 ( 5.601 9.701 3.097) 11.622 13.725 ( 0.242 0.419 -0.675) 0.830 13.725 ( 0.242 0.419 0.675) 0.830 14.690 ( -3.864 -6.693 -3.886) 8.650 14.690 ( -3.864 -6.693 3.887) 8.650 17.066 ( -10.919 -18.912 -11.793) 24.819 17.066 ( -10.919 -18.912 11.796) 24.820 18.539 ( -12.358 -21.405 -12.932) 27.895 18.539 ( -12.358 -21.405 12.933) 27.895 ======================= Grid point 842 (101/120) ======================= q-point: ( 0.16 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.932 ( 22.381 27.763 -7.960) 36.539 3.932 ( 22.381 27.763 7.963) 36.539 4.501 ( 19.653 33.281 -10.482) 40.047 4.501 ( 19.653 33.281 10.482) 40.047 5.850 ( 8.303 12.652 -9.483) 17.859 5.850 ( 8.303 12.652 9.483) 17.859 6.727 ( 27.036 36.270 -7.063) 45.786 6.727 ( 27.037 36.272 7.062) 45.788 7.061 ( 15.618 18.033 -4.007) 24.191 7.061 ( 15.619 18.034 4.009) 24.192 8.351 ( 1.340 1.117 -2.643) 3.166 8.351 ( 1.341 1.119 2.645) 3.169 12.794 ( 0.697 0.489 -1.126) 1.412 12.794 ( 0.697 0.489 1.126) 1.412 13.636 ( 5.225 7.929 -1.386) 9.596 13.636 ( 5.225 7.929 1.386) 9.596 13.732 ( -0.566 1.865 -0.729) 2.081 13.732 ( -0.566 1.865 0.729) 2.081 14.528 ( -4.592 -8.406 -1.637) 9.717 14.528 ( -4.592 -8.406 1.638) 9.717 16.708 ( -10.291 -14.740 -10.435) 20.786 16.708 ( -10.291 -14.741 10.438) 20.788 18.070 ( -15.513 -21.575 -9.370) 28.177 18.070 ( -15.513 -21.575 9.370) 28.177 ======================= Grid point 844 (102/120) ======================= q-point: ( 0.21 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.646 ( 25.625 26.364 -3.208) 36.905 4.646 ( 25.624 26.364 3.210) 36.905 5.150 ( 16.251 30.607 -10.423) 36.187 5.150 ( 16.251 30.607 10.423) 36.188 6.151 ( 9.359 16.445 -9.230) 21.053 6.151 ( 9.359 16.445 9.230) 21.053 7.260 ( 10.104 8.778 -12.096) 18.040 7.260 ( 10.104 8.777 12.098) 18.041 7.661 ( 21.927 21.977 -4.853) 31.422 7.661 ( 21.926 21.977 4.854) 31.422 8.518 ( 12.726 11.557 -8.542) 19.195 8.518 ( 12.726 11.558 8.543) 19.197 12.818 ( 1.141 1.077 -1.567) 2.218 12.818 ( 1.141 1.077 1.567) 2.218 13.695 ( -2.730 1.649 -1.401) 3.483 13.695 ( -2.730 1.649 1.401) 3.483 13.827 ( 4.139 7.456 -0.419) 8.538 13.827 ( 4.138 7.456 0.419) 8.538 14.388 ( -1.631 -7.003 -1.382) 7.322 14.388 ( -1.631 -7.003 1.382) 7.322 16.382 ( -10.324 -14.174 -4.104) 18.009 16.382 ( -10.325 -14.174 4.106) 18.010 17.558 ( -16.659 -21.411 -3.136) 27.309 17.558 ( -16.659 -21.411 3.137) 27.309 ======================= Grid point 846 (103/120) ======================= q-point: ( 0.26 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.321 ( 20.163 21.619 -2.348) 29.655 5.321 ( 20.162 21.618 2.350) 29.654 5.721 ( 15.704 28.087 -9.131) 33.449 5.721 ( 15.705 28.087 9.131) 33.450 6.526 ( 10.861 20.979 -7.184) 24.692 6.526 ( 10.861 20.979 7.184) 24.692 7.406 ( 2.278 0.622 -9.052) 9.355 7.406 ( 2.277 0.621 9.054) 9.357 8.122 ( 14.062 9.086 -5.715) 17.691 8.122 ( 14.062 9.086 5.715) 17.691 9.040 ( 24.420 19.162 -6.752) 31.766 9.040 ( 24.419 19.162 6.752) 31.766 12.856 ( 1.251 2.210 -2.128) 3.314 12.856 ( 1.251 2.210 2.128) 3.314 13.639 ( -5.067 1.406 -2.123) 5.671 13.639 ( -5.067 1.406 2.123) 5.671 13.952 ( 1.641 5.811 -1.639) 6.257 13.952 ( 1.641 5.811 1.639) 6.257 14.336 ( 2.620 -4.960 -1.779) 5.885 14.336 ( 2.620 -4.960 1.779) 5.885 16.033 ( -11.604 -16.376 -4.619) 20.595 16.033 ( -11.603 -16.375 4.620) 20.594 17.071 ( -13.851 -18.904 -5.271) 24.020 17.071 ( -13.851 -18.903 5.272) 24.020 ======================= Grid point 848 (104/120) ======================= q-point: ( 0.32 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.749 ( 6.203 17.908 -2.540) 19.121 5.749 ( 6.202 17.908 2.541) 19.121 6.318 ( 20.278 23.395 -7.935) 31.961 6.318 ( 20.280 23.395 7.936) 31.962 6.937 ( 9.452 21.924 -4.726) 24.338 6.937 ( 9.452 21.923 4.727) 24.337 7.405 ( -0.965 -0.491 -6.132) 6.227 7.405 ( -0.966 -0.491 6.135) 6.230 8.412 ( 11.678 3.667 -7.181) 14.191 8.412 ( 11.678 3.667 7.181) 14.191 9.651 ( 23.107 14.314 -4.176) 27.501 9.651 ( 23.107 14.314 4.177) 27.501 12.906 ( 0.844 3.847 -2.632) 4.737 12.906 ( 0.844 3.847 2.632) 4.738 13.552 ( -5.865 1.166 -2.499) 6.481 13.552 ( -5.865 1.166 2.499) 6.481 13.986 ( -3.291 2.842 -3.579) 5.632 13.986 ( -3.291 2.842 3.580) 5.632 14.364 ( 5.236 -4.053 -1.812) 6.865 14.364 ( 5.236 -4.053 1.813) 6.865 15.651 ( -10.321 -17.864 -8.737) 22.405 15.651 ( -10.320 -17.864 8.739) 22.405 16.703 ( -8.047 -14.661 -9.988) 19.480 16.703 ( -8.047 -14.661 9.988) 19.479 ======================= Grid point 850 (105/120) ======================= q-point: ( 0.37 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.960 ( -1.473 16.507 -1.587) 16.649 5.960 ( -1.474 16.508 1.587) 16.649 6.828 ( 13.049 13.545 -6.023) 19.749 6.829 ( 13.052 13.547 6.025) 19.753 7.260 ( 5.970 12.339 -4.580) 14.452 7.260 ( 5.970 12.338 4.581) 14.452 7.428 ( -0.030 10.291 -2.720) 10.644 7.428 ( -0.030 10.293 2.721) 10.647 8.611 ( 8.572 -0.263 -7.096) 11.131 8.611 ( 8.572 -0.263 7.096) 11.131 10.116 ( 16.598 6.547 -3.974) 18.280 10.116 ( 16.598 6.547 3.974) 18.280 12.963 ( -0.202 5.808 -2.950) 6.517 12.963 ( -0.202 5.808 2.950) 6.517 13.467 ( -5.009 1.529 -2.600) 5.847 13.467 ( -5.009 1.529 2.600) 5.847 13.887 ( -8.257 -1.001 -5.971) 10.239 13.887 ( -8.257 -1.001 5.972) 10.240 14.422 ( 5.733 -4.419 -1.419) 7.376 14.422 ( 5.733 -4.419 1.419) 7.376 15.352 ( -3.335 -15.060 -5.998) 16.550 15.353 ( -3.334 -15.059 6.000) 16.550 16.478 ( -2.647 -11.238 -8.214) 14.170 16.478 ( -2.646 -11.238 8.214) 14.169 ======================= Grid point 852 (106/120) ======================= q-point: ( 0.42 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.052 ( -6.183 15.039 -1.038) 16.293 6.052 ( -6.184 15.039 1.038) 16.294 7.020 ( 1.534 2.761 -1.509) 3.500 7.020 ( 1.536 2.763 1.514) 3.505 7.439 ( 4.844 3.250 -3.756) 6.938 7.439 ( 4.844 3.251 3.756) 6.938 7.557 ( -5.560 18.348 -1.482) 19.229 7.557 ( -5.560 18.347 1.482) 19.228 8.709 ( 4.662 -3.430 -6.528) 8.724 8.709 ( 4.663 -3.430 6.528) 8.725 10.361 ( 7.592 -1.023 -4.298) 8.784 10.361 ( 7.592 -1.023 4.299) 8.785 13.010 ( -2.390 7.098 -2.929) 8.042 13.010 ( -2.390 7.098 2.929) 8.042 13.416 ( -2.991 2.736 -2.551) 4.790 13.416 ( -2.991 2.736 2.551) 4.790 13.735 ( -5.174 -1.328 -7.250) 9.005 13.735 ( -5.173 -1.328 7.252) 9.007 14.465 ( 4.522 -5.482 -0.622) 7.134 14.465 ( 4.522 -5.482 0.622) 7.134 15.223 ( 3.286 -11.261 -2.285) 11.951 15.223 ( 3.286 -11.261 2.288) 11.951 16.372 ( 2.001 -8.602 -3.624) 9.546 16.372 ( 2.001 -8.602 3.624) 9.546 ======================= Grid point 880 (107/120) ======================= q-point: ( 0.16 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.552 ( 18.480 32.008 -2.970) 37.078 4.552 ( 18.479 32.007 2.972) 37.078 5.168 ( 17.965 31.116 -10.580) 37.455 5.168 ( 17.965 31.116 10.580) 37.455 6.156 ( 9.978 17.282 -8.658) 21.753 6.156 ( 9.978 17.282 8.659) 21.753 7.209 ( 7.156 12.395 -11.584) 18.413 7.209 ( 7.156 12.394 11.585) 18.413 7.575 ( 16.081 27.853 -4.509) 32.477 7.575 ( 16.081 27.853 4.510) 32.476 8.465 ( 6.809 11.793 -8.211) 15.902 8.465 ( 6.809 11.794 8.213) 15.904 12.813 ( 0.837 1.450 -0.206) 1.687 12.813 ( 0.837 1.450 0.206) 1.687 13.731 ( 0.686 1.187 -0.016) 1.371 13.731 ( 0.686 1.187 0.016) 1.371 13.831 ( 4.338 7.513 -0.469) 8.688 13.831 ( 4.338 7.513 0.469) 8.688 14.362 ( -4.142 -7.174 -0.592) 8.305 14.362 ( -4.142 -7.174 0.592) 8.305 16.400 ( -8.994 -15.579 -5.064) 18.688 16.400 ( -8.995 -15.579 5.066) 18.689 17.596 ( -13.966 -24.190 -4.052) 28.224 17.596 ( -13.966 -24.190 4.052) 28.224 ======================= Grid point 882 (108/120) ======================= q-point: ( 0.21 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.211 ( 19.836 28.159 -0.741) 34.452 5.211 ( 19.836 28.159 0.743) 34.452 5.758 ( 14.278 28.027 -10.285) 33.093 5.758 ( 14.278 28.027 10.285) 33.093 6.559 ( 11.728 23.062 -6.516) 26.681 6.559 ( 11.728 23.063 6.517) 26.682 7.368 ( 3.132 2.520 -8.116) 9.057 7.368 ( 3.132 2.519 8.118) 9.059 8.008 ( 10.317 11.826 -3.856) 16.161 8.008 ( 10.317 11.826 3.856) 16.161 8.873 ( 17.631 21.966 -7.427) 29.129 8.873 ( 17.631 21.966 7.427) 29.129 12.856 ( 1.610 2.687 -0.880) 3.253 12.856 ( 1.610 2.687 0.880) 3.253 13.728 ( -2.446 1.397 -0.989) 2.985 13.728 ( -2.446 1.397 0.989) 2.985 13.976 ( 3.092 6.786 -0.511) 7.475 13.976 ( 3.092 6.786 0.511) 7.475 14.252 ( -0.331 -5.971 -0.889) 6.045 14.252 ( -0.331 -5.971 0.890) 6.046 16.054 ( -10.922 -18.055 -3.130) 21.333 16.054 ( -10.921 -18.055 3.131) 21.332 17.105 ( -13.656 -22.090 -3.666) 26.228 17.105 ( -13.656 -22.090 3.667) 26.228 ======================= Grid point 884 (109/120) ======================= q-point: ( 0.26 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.782 ( 13.540 23.000 -0.659) 26.697 5.782 ( 13.539 22.999 0.660) 26.697 6.274 ( 13.823 25.451 -9.095) 30.357 6.274 ( 13.825 25.451 9.096) 30.358 7.007 ( 9.581 23.646 -3.602) 25.767 7.007 ( 9.581 23.646 3.603) 25.766 7.412 ( 1.215 2.150 -4.507) 5.139 7.412 ( 1.214 2.150 4.509) 5.141 8.257 ( 9.557 4.223 -6.437) 12.272 8.257 ( 9.557 4.223 6.437) 12.272 9.429 ( 19.691 17.910 -3.716) 26.876 9.429 ( 19.691 17.910 3.717) 26.876 12.925 ( 1.963 4.548 -1.791) 5.267 12.925 ( 1.963 4.548 1.791) 5.267 13.672 ( -5.399 1.707 -1.890) 5.969 13.672 ( -5.399 1.707 1.890) 5.969 14.062 ( -0.547 4.676 -1.667) 4.995 14.062 ( -0.547 4.676 1.667) 4.995 14.229 ( 3.890 -5.390 -1.592) 6.835 14.229 ( 3.890 -5.390 1.592) 6.835 15.642 ( -11.802 -21.598 -8.837) 26.151 15.643 ( -11.801 -21.597 8.839) 26.150 16.691 ( -9.459 -17.695 -9.473) 22.188 16.691 ( -9.458 -17.694 9.474) 22.188 ======================= Grid point 886 (110/120) ======================= q-point: ( 0.32 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.147 ( 2.962 20.637 -0.853) 20.866 6.147 ( 2.961 20.637 0.853) 20.866 6.759 ( 13.053 19.057 -6.947) 24.121 6.759 ( 13.056 19.057 6.948) 24.123 7.249 ( 2.996 2.795 -6.196) 7.428 7.249 ( 2.996 2.794 6.199) 7.430 7.589 ( 3.440 23.799 -1.816) 24.115 7.589 ( 3.440 23.800 1.816) 24.115 8.444 ( 9.279 -0.528 -6.581) 11.388 8.444 ( 9.279 -0.528 6.581) 11.388 9.896 ( 16.501 9.223 -2.603) 19.082 9.896 ( 16.501 9.223 2.603) 19.082 13.016 ( 1.655 6.899 -2.521) 7.529 13.016 ( 1.655 6.899 2.521) 7.529 13.585 ( -6.090 1.888 -2.307) 6.781 13.585 ( -6.090 1.888 2.308) 6.781 14.030 ( -7.039 1.245 -3.852) 8.120 14.030 ( -7.039 1.245 3.852) 8.120 14.261 ( 5.871 -5.867 -1.539) 8.442 14.261 ( 5.871 -5.867 1.539) 8.442 15.247 ( -6.197 -21.071 -7.465) 23.197 15.247 ( -6.196 -21.070 7.467) 23.197 16.409 ( -4.338 -13.805 -9.102) 17.095 16.409 ( -4.338 -13.804 9.102) 17.095 ======================= Grid point 888 (111/120) ======================= q-point: ( 0.37 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.335 ( -4.712 19.692 -0.667) 20.259 6.335 ( -4.712 19.692 0.667) 20.259 7.024 ( 2.316 5.067 -1.553) 5.784 7.024 ( 2.320 5.070 1.557) 5.789 7.368 ( 7.254 4.749 -5.046) 10.031 7.368 ( 7.255 4.750 5.046) 10.033 7.862 ( -2.884 24.705 -1.524) 24.919 7.862 ( -2.884 24.705 1.524) 24.919 8.570 ( 6.808 -3.093 -5.140) 9.074 8.570 ( 6.808 -3.093 5.141) 9.074 10.190 ( 10.786 0.615 -2.915) 11.190 10.190 ( 10.786 0.615 2.915) 11.190 13.119 ( 0.112 9.331 -2.781) 9.737 13.119 ( 0.112 9.331 2.781) 9.737 13.511 ( -4.471 2.687 -2.327) 5.712 13.511 ( -4.471 2.687 2.327) 5.712 13.855 ( -10.212 -2.086 -6.064) 12.058 13.855 ( -10.211 -2.086 6.065) 12.059 14.304 ( 6.001 -6.889 -0.992) 9.190 14.304 ( 6.001 -6.889 0.993) 9.190 15.025 ( 2.572 -16.628 -3.764) 17.242 15.025 ( 2.572 -16.627 3.767) 17.241 16.247 ( 0.329 -11.047 -5.232) 12.228 16.247 ( 0.329 -11.047 5.232) 12.227 ======================= Grid point 890 (112/120) ======================= q-point: ( 0.42 0.16 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.393 ( -10.219 17.699 -0.570) 20.445 6.393 ( -10.219 17.699 0.571) 20.445 7.053 ( -0.458 0.789 0.412) 1.001 7.053 ( -0.456 0.791 -0.406) 0.999 7.480 ( -0.685 1.185 -4.976) 5.161 7.480 ( -0.684 1.184 4.976) 5.161 7.964 ( -11.191 19.383 -2.345) 22.504 7.964 ( -11.191 19.383 2.345) 22.504 8.616 ( 2.749 -4.762 -4.149) 6.888 8.616 ( 2.749 -4.762 4.149) 6.889 10.289 ( 3.321 -5.753 -3.085) 7.324 10.289 ( 3.321 -5.753 3.085) 7.324 13.179 ( -5.081 8.801 -2.497) 10.465 13.179 ( -5.081 8.801 2.497) 10.465 13.487 ( -2.308 3.997 -2.302) 5.158 13.487 ( -2.308 3.998 2.302) 5.158 13.728 ( -0.678 1.172 -6.874) 7.006 13.728 ( -0.677 1.171 6.877) 7.009 14.324 ( 4.648 -8.050 -0.135) 9.297 14.324 ( 4.647 -8.050 0.135) 9.297 14.968 ( 7.737 -13.401 -2.551) 15.683 14.968 ( 7.736 -13.400 2.554) 15.682 16.193 ( 4.897 -8.483 -1.717) 9.944 16.193 ( 4.897 -8.483 1.717) 9.944 ======================= Grid point 922 (113/120) ======================= q-point: ( 0.21 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.773 ( 15.004 25.988 -0.064) 30.008 5.773 ( 15.004 25.988 0.065) 30.008 6.292 ( 13.976 24.208 -9.540) 29.536 6.292 ( 13.977 24.208 9.540) 29.536 7.051 ( 12.425 21.521 -0.676) 24.860 7.051 ( 12.426 21.523 0.678) 24.862 7.410 ( 2.617 4.533 -2.877) 5.972 7.410 ( 2.617 4.532 2.878) 5.973 8.188 ( 3.816 6.610 -5.950) 9.678 8.188 ( 3.816 6.610 5.950) 9.678 9.343 ( 12.875 22.300 -3.562) 25.995 9.343 ( 12.875 22.300 3.563) 25.995 12.931 ( 2.668 4.622 -1.268) 5.486 12.931 ( 2.668 4.622 1.268) 5.486 13.741 ( -0.268 -0.465 -0.134) 0.554 13.741 ( -0.268 -0.465 0.134) 0.554 14.091 ( 2.120 3.672 -0.384) 4.257 14.091 ( 2.120 3.672 0.384) 4.257 14.156 ( -1.559 -2.700 -0.710) 3.198 14.156 ( -1.559 -2.700 0.710) 3.197 15.635 ( -13.042 -22.589 -8.821) 27.534 15.635 ( -13.041 -22.588 8.822) 27.534 16.683 ( -10.638 -18.425 -9.193) 23.177 16.683 ( -10.637 -18.424 9.194) 23.176 ======================= Grid point 924 (114/120) ======================= q-point: ( 0.26 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.250 ( 10.267 22.291 -0.248) 24.544 6.250 ( 10.267 22.291 0.249) 24.543 6.755 ( 11.492 21.272 -7.627) 25.352 6.755 ( 11.493 21.271 7.627) 25.352 7.227 ( 0.415 -0.636 -5.761) 5.811 7.227 ( 0.415 -0.637 5.766) 5.816 7.745 ( 10.517 28.214 -2.371) 30.204 7.745 ( 10.517 28.215 2.371) 30.204 8.299 ( 5.377 -0.069 -6.783) 8.655 8.299 ( 5.377 -0.070 6.783) 8.655 9.749 ( 11.983 12.891 -1.259) 17.645 9.749 ( 11.983 12.891 1.259) 17.645 13.044 ( 3.286 6.996 -2.177) 8.030 13.044 ( 3.286 6.996 2.177) 8.030 13.702 ( -4.266 0.909 -1.272) 4.543 13.702 ( -4.266 0.909 1.272) 4.543 14.096 ( 1.270 -3.958 -0.775) 4.228 14.096 ( 1.270 -3.958 0.776) 4.229 14.160 ( -0.773 1.268 -0.857) 1.715 14.160 ( -0.773 1.268 0.857) 1.715 15.163 ( -11.263 -24.451 -8.577) 28.254 15.163 ( -11.263 -24.450 8.579) 28.254 16.361 ( -6.759 -14.269 -9.422) 18.386 16.361 ( -6.759 -14.268 9.423) 18.386 ======================= Grid point 926 (115/120) ======================= q-point: ( 0.32 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.583 ( 1.765 21.525 -0.699) 21.609 6.583 ( 1.764 21.525 0.700) 21.609 7.050 ( 1.522 6.864 -1.475) 7.184 7.050 ( 1.527 6.870 1.479) 7.191 7.287 ( 7.730 5.640 -6.512) 11.574 7.287 ( 7.733 5.642 6.513) 11.578 8.131 ( 0.315 21.484 -2.900) 21.682 8.131 ( 0.315 21.484 2.901) 21.681 8.424 ( 8.995 3.175 -2.761) 9.930 8.424 ( 8.995 3.175 2.761) 9.931 10.020 ( 9.360 2.666 -1.467) 9.842 10.020 ( 9.360 2.666 1.467) 9.843 13.187 ( 3.145 9.641 -2.863) 10.537 13.187 ( 3.145 9.641 2.863) 10.537 13.625 ( -5.346 1.926 -1.888) 5.988 13.625 ( -5.347 1.926 1.889) 5.988 14.026 ( -8.561 -2.132 -3.610) 9.532 14.026 ( -8.561 -2.132 3.611) 9.533 14.139 ( 3.018 -5.331 -1.074) 6.220 14.139 ( 3.019 -5.331 1.074) 6.220 14.808 ( -0.861 -21.263 -4.788) 21.812 14.808 ( -0.861 -21.262 4.791) 21.812 16.148 ( -2.496 -11.422 -6.192) 13.230 16.148 ( -2.496 -11.422 6.192) 13.230 ======================= Grid point 928 (116/120) ======================= q-point: ( 0.37 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.751 ( -7.113 20.411 -0.824) 21.631 6.751 ( -7.113 20.411 0.825) 21.631 7.063 ( -0.497 -0.042 0.739) 0.891 7.063 ( -0.495 -0.040 -0.733) 0.886 7.488 ( 3.854 5.931 -5.217) 8.790 7.488 ( 3.854 5.931 5.218) 8.789 8.219 ( -0.512 2.328 -7.031) 7.424 8.219 ( -0.512 2.329 7.031) 7.424 8.623 ( -1.395 15.351 -1.487) 15.486 8.623 ( -1.396 15.351 1.487) 15.486 10.142 ( 6.224 -5.263 -1.751) 8.337 10.142 ( 6.224 -5.263 1.751) 8.337 13.336 ( 0.037 11.434 -2.554) 11.716 13.336 ( 0.037 11.434 2.554) 11.716 13.572 ( -3.112 3.204 -1.901) 4.854 13.572 ( -3.112 3.204 1.901) 4.854 13.810 ( -9.332 -1.846 -5.763) 11.122 13.810 ( -9.331 -1.846 5.765) 11.122 14.149 ( 5.123 -7.935 -0.801) 9.479 14.149 ( 5.123 -7.935 0.801) 9.479 14.681 ( 6.967 -16.720 -3.553) 18.459 14.681 ( 6.967 -16.720 3.555) 18.459 16.039 ( 2.029 -8.895 -2.405) 9.435 16.039 ( 2.029 -8.895 2.405) 9.435 ======================= Grid point 962 (117/120) ======================= q-point: ( 0.26 0.26 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 6.681 ( 11.078 19.187 -0.799) 22.170 6.681 ( 11.077 19.187 0.801) 22.169 7.088 ( 3.331 5.769 -1.292) 6.786 7.088 ( 3.324 5.758 1.293) 6.773 7.233 ( 4.477 7.754 -8.244) 12.171 7.233 ( 4.482 7.763 8.249) 12.182 8.254 ( -1.886 -3.266 -7.038) 7.984 8.254 ( -1.886 -3.266 7.038) 7.985 8.345 ( 15.867 27.483 -1.151) 31.755 8.345 ( 15.867 27.483 1.151) 31.755 9.945 ( 3.439 5.957 -0.489) 6.896 9.945 ( 3.439 5.957 0.489) 6.896 13.208 ( 5.148 8.917 -2.938) 10.707 13.208 ( 5.148 8.916 2.939) 10.707 13.700 ( -0.711 -1.232 -0.259) 1.446 13.700 ( -0.711 -1.232 0.259) 1.446 14.007 ( -2.064 -3.576 -0.224) 4.135 14.007 ( -2.064 -3.576 0.224) 4.135 14.175 ( -0.737 -1.277 -0.067) 1.476 14.175 ( -0.737 -1.277 0.067) 1.476 14.683 ( -12.023 -20.825 -5.182) 24.599 14.683 ( -12.023 -20.824 5.185) 24.599 16.110 ( -5.849 -10.131 -6.484) 13.375 16.110 ( -5.849 -10.131 6.484) 13.375 ======================= Grid point 964 (118/120) ======================= q-point: ( 0.32 0.26 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 542 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.001 ( 2.451 15.220 -1.679) 15.507 7.001 ( 2.450 15.201 1.681) 15.489 7.088 ( -1.282 3.747 0.307) 3.972 7.089 ( -1.282 3.730 -0.303) 3.956 7.469 ( 6.513 9.017 -5.124) 12.247 7.469 ( 6.513 9.017 5.124) 12.247 8.151 ( -1.066 -9.308 -6.444) 11.371 8.151 ( -1.065 -9.308 6.445) 11.371 8.843 ( 6.599 26.876 -1.014) 27.693 8.843 ( 6.599 26.876 1.014) 27.693 9.998 ( 2.568 -4.902 -1.035) 5.630 9.998 ( 2.568 -4.902 1.035) 5.630 13.402 ( 4.890 10.923 -3.371) 12.433 13.402 ( 4.890 10.922 3.372) 12.433 13.660 ( -3.155 1.592 -1.055) 3.688 13.660 ( -3.155 1.592 1.056) 3.688 13.943 ( -2.316 -4.702 -1.969) 5.600 13.943 ( -2.317 -4.702 1.970) 5.600 14.064 ( -7.971 -2.445 -3.022) 8.868 14.064 ( -7.970 -2.445 3.022) 8.868 14.395 ( 3.433 -18.594 -3.597) 19.248 14.395 ( 3.433 -18.593 3.599) 19.247 15.950 ( -1.789 -7.644 -3.159) 8.462 15.950 ( -1.789 -7.644 3.158) 8.462 ======================= Grid point 966 (119/120) ======================= q-point: ( 0.37 0.26 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.040 ( -0.168 0.286 0.413) 0.530 7.040 ( -0.169 0.292 -0.407) 0.529 7.163 ( -9.711 16.820 -1.579) 19.486 7.163 ( -9.709 16.816 1.579) 19.481 7.584 ( -1.800 3.119 -3.468) 5.000 7.584 ( -1.801 3.118 3.468) 5.000 8.078 ( 6.190 -10.723 -5.950) 13.737 8.078 ( 6.191 -10.722 5.950) 13.737 9.057 ( -12.240 21.200 -1.147) 24.507 9.057 ( -12.240 21.201 1.147) 24.507 9.982 ( 5.660 -9.804 -0.721) 11.343 9.982 ( 5.660 -9.804 0.721) 11.343 13.540 ( -3.450 5.972 -0.748) 6.937 13.540 ( -3.447 5.974 0.750) 6.938 13.651 ( -3.053 5.287 -0.698) 6.144 13.651 ( -3.052 5.287 0.698) 6.144 13.815 ( -2.099 3.634 -4.812) 6.385 13.815 ( -2.098 3.634 4.814) 6.386 13.996 ( 3.626 -6.281 -1.432) 7.393 13.996 ( 3.626 -6.281 1.432) 7.393 14.346 ( 9.108 -15.776 -4.150) 18.683 14.346 ( 9.107 -15.775 4.152) 18.682 15.894 ( 2.870 -4.971 -0.938) 5.816 15.894 ( 2.869 -4.971 0.938) 5.815 ======================= Grid point 1004 (120/120) ======================= q-point: ( 0.32 0.32 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 7.036 ( -0.387 -0.670 0.240) 0.810 7.036 ( -0.385 -0.667 -0.234) 0.805 7.391 ( 7.359 12.747 -2.166) 14.877 7.391 ( 7.359 12.746 2.166) 14.877 7.610 ( 2.814 4.875 -2.124) 6.016 7.610 ( 2.814 4.874 2.124) 6.016 7.923 ( -6.273 -10.864 -4.340) 13.274 7.923 ( -6.273 -10.864 4.340) 13.275 9.331 ( 10.573 18.313 -0.077) 21.146 9.331 ( 10.573 18.313 0.077) 21.146 9.829 ( -5.833 -10.104 -0.704) 11.688 9.829 ( -5.833 -10.104 0.704) 11.688 13.581 ( 2.316 4.012 -1.851) 4.989 13.581 ( 2.315 4.010 1.854) 4.988 13.728 ( 3.806 6.592 -1.602) 7.779 13.728 ( 3.806 6.592 1.602) 7.779 13.880 ( -0.305 -0.528 -0.759) 0.974 13.880 ( -0.305 -0.528 0.760) 0.974 14.008 ( -3.559 -6.164 -1.060) 7.196 14.008 ( -3.559 -6.164 1.061) 7.196 14.075 ( -5.166 -8.947 -2.043) 10.531 14.075 ( -5.166 -8.947 2.045) 10.532 15.842 ( -1.562 -2.705 -0.949) 3.264 15.842 ( -1.562 -2.705 0.949) 3.264 =================== 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 3/34656 10.0 27797.537 27797.537 5601.819 -0.000 -0.000 0.000 3/34656 20.0 7479.324 7479.324 2692.542 0.000 -0.000 0.000 3/34656 30.0 2809.861 2809.861 1090.815 0.000 -0.000 0.000 3/34656 40.0 1337.592 1337.592 454.603 0.000 -0.000 0.000 3/34656 50.0 793.684 793.684 223.694 0.000 -0.000 0.000 3/34656 60.0 546.825 546.825 131.166 0.000 -0.000 0.000 3/34656 70.0 408.053 408.053 87.342 0.000 -0.000 0.000 3/34656 80.0 318.663 318.663 63.352 0.000 -0.000 0.000 3/34656 90.0 256.680 256.680 48.724 0.000 -0.000 0.000 3/34656 100.0 211.812 211.812 39.081 0.000 -0.000 0.000 3/34656 110.0 178.358 178.358 32.346 0.000 -0.000 0.000 3/34656 120.0 152.822 152.822 27.434 0.000 -0.000 0.000 3/34656 130.0 132.936 132.936 23.727 0.000 -0.000 0.000 3/34656 140.0 117.170 117.170 20.850 0.000 -0.000 0.000 3/34656 150.0 104.469 104.469 18.566 0.000 -0.000 0.000 3/34656 160.0 94.085 94.085 16.718 0.000 -0.000 0.000 3/34656 170.0 85.482 85.482 15.196 0.000 -0.000 0.000 3/34656 180.0 78.266 78.266 13.925 0.000 -0.000 0.000 3/34656 190.0 72.146 72.146 12.850 0.000 -0.000 0.000 3/34656 200.0 66.902 66.902 11.931 0.000 -0.000 0.000 3/34656 210.0 62.366 62.366 11.136 0.000 -0.000 0.000 3/34656 220.0 58.411 58.411 10.443 0.000 -0.000 0.000 3/34656 230.0 54.933 54.933 9.833 0.000 -0.000 0.000 3/34656 240.0 51.855 51.855 9.293 0.000 -0.000 0.000 3/34656 250.0 49.111 49.111 8.811 0.000 -0.000 0.000 3/34656 260.0 46.652 46.652 8.379 0.000 -0.000 0.000 3/34656 270.0 44.435 44.435 7.988 0.000 -0.000 0.000 3/34656 280.0 42.427 42.427 7.634 0.000 -0.000 0.000 3/34656 290.0 40.599 40.599 7.312 0.000 -0.000 0.000 3/34656 300.0 38.928 38.928 7.017 0.000 -0.000 0.000 3/34656 310.0 37.395 37.395 6.746 0.000 -0.000 0.000 3/34656 320.0 35.984 35.984 6.496 0.000 -0.000 0.000 3/34656 330.0 34.679 34.679 6.264 0.000 -0.000 0.000 3/34656 340.0 33.470 33.470 6.050 0.000 -0.000 0.000 3/34656 350.0 32.345 32.345 5.850 0.000 -0.000 0.000 3/34656 360.0 31.297 31.297 5.663 0.000 -0.000 0.000 3/34656 370.0 30.318 30.318 5.489 0.000 -0.000 0.000 3/34656 380.0 29.401 29.401 5.325 0.000 -0.000 0.000 3/34656 390.0 28.539 28.539 5.172 0.000 -0.000 0.000 3/34656 400.0 27.729 27.729 5.027 0.000 -0.000 0.000 3/34656 410.0 26.965 26.965 4.891 0.000 -0.000 0.000 3/34656 420.0 26.244 26.244 4.762 0.000 -0.000 0.000 3/34656 430.0 25.562 25.562 4.639 0.000 -0.000 0.000 3/34656 440.0 24.916 24.916 4.524 0.000 -0.000 0.000 3/34656 450.0 24.303 24.303 4.414 0.000 -0.000 0.000 3/34656 460.0 23.720 23.720 4.309 0.000 -0.000 0.000 3/34656 470.0 23.166 23.166 4.210 0.000 -0.000 0.000 3/34656 480.0 22.638 22.638 4.115 0.000 -0.000 0.000 3/34656 490.0 22.134 22.134 4.024 0.000 -0.000 0.000 3/34656 500.0 21.653 21.653 3.938 0.000 -0.000 0.000 3/34656 510.0 21.193 21.193 3.855 0.000 -0.000 0.000 3/34656 520.0 20.752 20.752 3.776 0.000 -0.000 0.000 3/34656 530.0 20.330 20.330 3.699 0.000 -0.000 0.000 3/34656 540.0 19.926 19.926 3.627 0.000 -0.000 0.000 3/34656 550.0 19.538 19.538 3.557 0.000 -0.000 0.000 3/34656 560.0 19.165 19.165 3.489 0.000 -0.000 0.000 3/34656 570.0 18.806 18.806 3.424 0.000 -0.000 0.000 3/34656 580.0 18.461 18.461 3.362 0.000 -0.000 0.000 3/34656 590.0 18.128 18.128 3.302 0.000 -0.000 0.000 3/34656 600.0 17.808 17.808 3.244 0.000 -0.000 0.000 3/34656 610.0 17.499 17.499 3.188 0.000 -0.000 0.000 3/34656 620.0 17.201 17.201 3.134 0.000 -0.000 0.000 3/34656 630.0 16.913 16.913 3.082 0.000 -0.000 0.000 3/34656 640.0 16.635 16.635 3.032 0.000 -0.000 0.000 3/34656 650.0 16.366 16.366 2.983 0.000 -0.000 0.000 3/34656 660.0 16.105 16.105 2.936 0.000 -0.000 0.000 3/34656 670.0 15.853 15.853 2.891 0.000 -0.000 0.000 3/34656 680.0 15.609 15.609 2.846 0.000 -0.000 0.000 3/34656 690.0 15.373 15.373 2.804 0.000 -0.000 0.000 3/34656 700.0 15.144 15.144 2.762 0.000 -0.000 0.000 3/34656 710.0 14.921 14.921 2.722 0.000 -0.000 0.000 3/34656 720.0 14.705 14.705 2.682 0.000 -0.000 0.000 3/34656 730.0 14.496 14.496 2.644 0.000 -0.000 0.000 3/34656 740.0 14.292 14.292 2.608 0.000 -0.000 0.000 3/34656 750.0 14.094 14.094 2.572 0.000 -0.000 0.000 3/34656 760.0 13.902 13.902 2.537 0.000 -0.000 0.000 3/34656 770.0 13.715 13.715 2.503 0.000 -0.000 0.000 3/34656 780.0 13.533 13.533 2.470 0.000 -0.000 0.000 3/34656 790.0 13.356 13.356 2.437 0.000 -0.000 0.000 3/34656 800.0 13.183 13.183 2.406 0.000 -0.000 0.000 3/34656 810.0 13.015 13.015 2.376 0.000 -0.000 0.000 3/34656 820.0 12.851 12.851 2.346 0.000 -0.000 0.000 3/34656 830.0 12.691 12.691 2.317 0.000 -0.000 0.000 3/34656 840.0 12.536 12.536 2.289 0.000 -0.000 0.000 3/34656 850.0 12.384 12.384 2.261 0.000 -0.000 0.000 3/34656 860.0 12.236 12.236 2.234 0.000 -0.000 0.000 3/34656 870.0 12.091 12.091 2.208 0.000 -0.000 0.000 3/34656 880.0 11.950 11.950 2.182 0.000 -0.000 0.000 3/34656 890.0 11.812 11.812 2.157 0.000 -0.000 0.000 3/34656 900.0 11.677 11.677 2.132 0.000 -0.000 0.000 3/34656 910.0 11.546 11.546 2.108 0.000 -0.000 0.000 3/34656 920.0 11.417 11.417 2.085 0.000 -0.000 0.000 3/34656 930.0 11.291 11.291 2.062 0.000 -0.000 0.000 3/34656 940.0 11.168 11.168 2.040 0.000 -0.000 0.000 3/34656 950.0 11.048 11.048 2.018 0.000 -0.000 0.000 3/34656 960.0 10.930 10.930 1.996 0.000 -0.000 0.000 3/34656 970.0 10.815 10.815 1.975 0.000 -0.000 0.000 3/34656 980.0 10.702 10.702 1.955 0.000 -0.000 0.000 3/34656 990.0 10.592 10.592 1.935 0.000 -0.000 0.000 3/34656 1000.0 10.483 10.483 1.915 0.000 -0.000 0.000 3/34656 Thermal conductivity related properties were written into "kappa-m19194.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:44:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|