----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:54:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.652526028765622 0.000000000000000 0.000000000000000 b -1.826263014382811 3.163180328894920 0.000000000000000 c 0.000000000000000 0.000000000000000 13.613548900000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.91405465626408 15.999 2 O 0.66666666666667 0.33333333333333 0.08594534373592 15.999 3 O 0.33333333333333 0.66666666666667 0.58594534373592 15.999 4 O 0.66666666666667 0.33333333333333 0.41405465626408 15.999 *5 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 6 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 *7 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 8 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.652526028765622 0.000000000000000 0.000000000000000 b -1.826263014382811 3.163180328894920 0.000000000000000 c 0.000000000000000 0.000000000000000 13.613548900000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.91405465626408 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.08594534373592 15.999 > 2 3 O 0.33333333333333 0.66666666666667 0.58594534373592 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.41405465626408 15.999 > 4 *5 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 5 6 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 6 *7 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 7 8 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.610104115062487 0.000000000000000 0.000000000000000 b -7.305052057531244 12.652721315579679 0.000000000000000 c 0.000000000000000 0.000000000000000 13.613548900000000 Atomic positions (fractional): *1 O 0.08333333333333 0.16666666666667 0.91405465626408 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.91405465626408 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.91405465626408 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.91405465626408 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.91405465626408 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.91405465626408 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.91405465626408 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.91405465626408 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.91405465626408 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.91405465626408 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.91405465626408 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.91405465626408 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.91405465626408 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.91405465626408 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.91405465626408 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.91405465626408 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.08594534373592 15.999 > 2 18 O 0.41666666666667 0.08333333333333 0.08594534373592 15.999 > 2 19 O 0.66666666666667 0.08333333333333 0.08594534373592 15.999 > 2 20 O 0.91666666666667 0.08333333333333 0.08594534373592 15.999 > 2 21 O 0.16666666666667 0.33333333333333 0.08594534373592 15.999 > 2 22 O 0.41666666666667 0.33333333333333 0.08594534373592 15.999 > 2 23 O 0.66666666666667 0.33333333333333 0.08594534373592 15.999 > 2 24 O 0.91666666666667 0.33333333333333 0.08594534373592 15.999 > 2 25 O 0.16666666666667 0.58333333333333 0.08594534373592 15.999 > 2 26 O 0.41666666666667 0.58333333333333 0.08594534373592 15.999 > 2 27 O 0.66666666666667 0.58333333333333 0.08594534373592 15.999 > 2 28 O 0.91666666666667 0.58333333333333 0.08594534373592 15.999 > 2 29 O 0.16666666666667 0.83333333333333 0.08594534373592 15.999 > 2 30 O 0.41666666666667 0.83333333333333 0.08594534373592 15.999 > 2 31 O 0.66666666666667 0.83333333333333 0.08594534373592 15.999 > 2 32 O 0.91666666666667 0.83333333333333 0.08594534373592 15.999 > 2 33 O 0.08333333333333 0.16666666666667 0.58594534373592 15.999 > 3 34 O 0.33333333333333 0.16666666666667 0.58594534373592 15.999 > 3 35 O 0.58333333333333 0.16666666666667 0.58594534373592 15.999 > 3 36 O 0.83333333333333 0.16666666666667 0.58594534373592 15.999 > 3 37 O 0.08333333333333 0.41666666666667 0.58594534373592 15.999 > 3 38 O 0.33333333333333 0.41666666666667 0.58594534373592 15.999 > 3 39 O 0.58333333333333 0.41666666666667 0.58594534373592 15.999 > 3 40 O 0.83333333333333 0.41666666666667 0.58594534373592 15.999 > 3 41 O 0.08333333333333 0.66666666666667 0.58594534373592 15.999 > 3 42 O 0.33333333333333 0.66666666666667 0.58594534373592 15.999 > 3 43 O 0.58333333333333 0.66666666666667 0.58594534373592 15.999 > 3 44 O 0.83333333333333 0.66666666666667 0.58594534373592 15.999 > 3 45 O 0.08333333333333 0.91666666666667 0.58594534373592 15.999 > 3 46 O 0.33333333333333 0.91666666666667 0.58594534373592 15.999 > 3 47 O 0.58333333333333 0.91666666666667 0.58594534373592 15.999 > 3 48 O 0.83333333333333 0.91666666666667 0.58594534373592 15.999 > 3 49 O 0.16666666666667 0.08333333333333 0.41405465626408 15.999 > 4 50 O 0.41666666666667 0.08333333333333 0.41405465626408 15.999 > 4 51 O 0.66666666666667 0.08333333333333 0.41405465626408 15.999 > 4 52 O 0.91666666666667 0.08333333333333 0.41405465626408 15.999 > 4 53 O 0.16666666666667 0.33333333333333 0.41405465626408 15.999 > 4 54 O 0.41666666666667 0.33333333333333 0.41405465626408 15.999 > 4 55 O 0.66666666666667 0.33333333333333 0.41405465626408 15.999 > 4 56 O 0.91666666666667 0.33333333333333 0.41405465626408 15.999 > 4 57 O 0.16666666666667 0.58333333333333 0.41405465626408 15.999 > 4 58 O 0.41666666666667 0.58333333333333 0.41405465626408 15.999 > 4 59 O 0.66666666666667 0.58333333333333 0.41405465626408 15.999 > 4 60 O 0.91666666666667 0.58333333333333 0.41405465626408 15.999 > 4 61 O 0.16666666666667 0.83333333333333 0.41405465626408 15.999 > 4 62 O 0.41666666666667 0.83333333333333 0.41405465626408 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.41405465626408 15.999 > 4 64 O 0.91666666666667 0.83333333333333 0.41405465626408 15.999 > 4 *65 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 5 66 Nd 0.25000000000000 0.00000000000000 0.50000000000000 144.242 > 5 67 Nd 0.50000000000000 0.00000000000000 0.50000000000000 144.242 > 5 68 Nd 0.75000000000000 0.00000000000000 0.50000000000000 144.242 > 5 69 Nd 0.00000000000000 0.25000000000000 0.50000000000000 144.242 > 5 70 Nd 0.25000000000000 0.25000000000000 0.50000000000000 144.242 > 5 71 Nd 0.50000000000000 0.25000000000000 0.50000000000000 144.242 > 5 72 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 > 5 73 Nd 0.00000000000000 0.50000000000000 0.50000000000000 144.242 > 5 74 Nd 0.25000000000000 0.50000000000000 0.50000000000000 144.242 > 5 75 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 5 76 Nd 0.75000000000000 0.50000000000000 0.50000000000000 144.242 > 5 77 Nd 0.00000000000000 0.75000000000000 0.50000000000000 144.242 > 5 78 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 > 5 79 Nd 0.50000000000000 0.75000000000000 0.50000000000000 144.242 > 5 80 Nd 0.75000000000000 0.75000000000000 0.50000000000000 144.242 > 5 81 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 6 82 Nd 0.25000000000000 0.00000000000000 0.00000000000000 144.242 > 6 83 Nd 0.50000000000000 0.00000000000000 0.00000000000000 144.242 > 6 84 Nd 0.75000000000000 0.00000000000000 0.00000000000000 144.242 > 6 85 Nd 0.00000000000000 0.25000000000000 0.00000000000000 144.242 > 6 86 Nd 0.25000000000000 0.25000000000000 0.00000000000000 144.242 > 6 87 Nd 0.50000000000000 0.25000000000000 0.00000000000000 144.242 > 6 88 Nd 0.75000000000000 0.25000000000000 0.00000000000000 144.242 > 6 89 Nd 0.00000000000000 0.50000000000000 0.00000000000000 144.242 > 6 90 Nd 0.25000000000000 0.50000000000000 0.00000000000000 144.242 > 6 91 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 > 6 92 Nd 0.75000000000000 0.50000000000000 0.00000000000000 144.242 > 6 93 Nd 0.00000000000000 0.75000000000000 0.00000000000000 144.242 > 6 94 Nd 0.25000000000000 0.75000000000000 0.00000000000000 144.242 > 6 95 Nd 0.50000000000000 0.75000000000000 0.00000000000000 144.242 > 6 96 Nd 0.75000000000000 0.75000000000000 0.00000000000000 144.242 > 6 *97 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 7 98 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 7 99 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 7 100 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 7 101 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 7 102 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 7 103 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 7 104 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 7 105 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 7 106 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 7 107 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 7 108 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 7 109 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 7 110 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 7 111 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 7 112 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 7 113 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 8 114 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 8 115 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 8 116 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 8 117 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 8 118 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 8 119 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 8 120 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 8 121 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 8 122 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 8 123 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 8 124 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 8 125 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 8 126 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 8 127 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 8 128 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4095578 -0.0000000 0.0000000 0.0000000 4.4095578 0.0000000 0.0000000 0.0000000 4.1557241 -------------------------- Born effective charges -------------------------- 1 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 2 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 3 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 4 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 5 Nd 4.4850974 0.0000000 0.0000000 0.0000000 4.4850974 0.0000000 0.0000000 0.0000000 2.9595686 6 Nd 4.4850974 0.0000000 0.0000000 0.0000000 4.4850974 0.0000000 0.0000000 0.0000000 2.9595686 7 Cs 1.0930480 -0.0000000 0.0000000 0.0000000 1.0930480 0.0000000 0.0000000 0.0000000 1.9345181 8 Cs 1.0930480 -0.0000000 0.0000000 0.0000000 1.0930480 0.0000000 0.0000000 0.0000000 1.9345181 ---------------------------------------------------------------------------- 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: 182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.178 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.188 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 182 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 2026-01-08 10:54:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:54:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.652526028765622 0.000000000000000 0.000000000000000 b -1.826263014382811 3.163180328894920 0.000000000000000 c 0.000000000000000 0.000000000000000 13.613548900000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.91405465626408 15.999 2 O 0.66666666666667 0.33333333333333 0.08594534373592 15.999 3 O 0.33333333333333 0.66666666666667 0.58594534373592 15.999 4 O 0.66666666666667 0.33333333333333 0.41405465626408 15.999 5 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 6 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 7 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 8 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.610104115062487 0.000000000000000 0.000000000000000 b -7.305052057531244 12.652721315579679 0.000000000000000 c 0.000000000000000 0.000000000000000 13.613548900000000 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.91405465626408 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.91405465626408 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.91405465626408 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.91405465626408 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.91405465626408 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.91405465626408 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.91405465626408 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.91405465626408 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.91405465626408 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.91405465626408 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.91405465626408 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.91405465626408 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.91405465626408 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.91405465626408 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.91405465626408 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.91405465626408 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.08594534373592 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.08594534373592 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.08594534373592 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.08594534373592 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.08594534373592 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.08594534373592 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.08594534373592 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.08594534373592 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.08594534373592 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.08594534373592 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.08594534373592 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.08594534373592 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.08594534373592 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.08594534373592 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.08594534373592 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.08594534373592 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.58594534373592 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.58594534373592 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.58594534373592 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.58594534373592 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.58594534373592 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.58594534373592 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.58594534373592 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.58594534373592 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.58594534373592 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.58594534373592 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.58594534373592 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.58594534373592 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.58594534373592 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.58594534373592 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.58594534373592 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.58594534373592 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.41405465626408 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.41405465626408 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.41405465626408 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.41405465626408 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.41405465626408 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.41405465626408 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.41405465626408 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.41405465626408 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.41405465626408 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.41405465626408 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.41405465626408 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.41405465626408 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.41405465626408 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.41405465626408 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.41405465626408 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.41405465626408 15.999 > 49 65 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 65 66 Nd 0.25000000000000 0.00000000000000 0.50000000000000 144.242 > 65 67 Nd 0.50000000000000 0.00000000000000 0.50000000000000 144.242 > 65 68 Nd 0.75000000000000 0.00000000000000 0.50000000000000 144.242 > 65 69 Nd 0.00000000000000 0.25000000000000 0.50000000000000 144.242 > 65 70 Nd 0.25000000000000 0.25000000000000 0.50000000000000 144.242 > 65 71 Nd 0.50000000000000 0.25000000000000 0.50000000000000 144.242 > 65 72 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 > 65 73 Nd 0.00000000000000 0.50000000000000 0.50000000000000 144.242 > 65 74 Nd 0.25000000000000 0.50000000000000 0.50000000000000 144.242 > 65 75 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 65 76 Nd 0.75000000000000 0.50000000000000 0.50000000000000 144.242 > 65 77 Nd 0.00000000000000 0.75000000000000 0.50000000000000 144.242 > 65 78 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 > 65 79 Nd 0.50000000000000 0.75000000000000 0.50000000000000 144.242 > 65 80 Nd 0.75000000000000 0.75000000000000 0.50000000000000 144.242 > 65 81 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 81 82 Nd 0.25000000000000 0.00000000000000 0.00000000000000 144.242 > 81 83 Nd 0.50000000000000 0.00000000000000 0.00000000000000 144.242 > 81 84 Nd 0.75000000000000 0.00000000000000 0.00000000000000 144.242 > 81 85 Nd 0.00000000000000 0.25000000000000 0.00000000000000 144.242 > 81 86 Nd 0.25000000000000 0.25000000000000 0.00000000000000 144.242 > 81 87 Nd 0.50000000000000 0.25000000000000 0.00000000000000 144.242 > 81 88 Nd 0.75000000000000 0.25000000000000 0.00000000000000 144.242 > 81 89 Nd 0.00000000000000 0.50000000000000 0.00000000000000 144.242 > 81 90 Nd 0.25000000000000 0.50000000000000 0.00000000000000 144.242 > 81 91 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 > 81 92 Nd 0.75000000000000 0.50000000000000 0.00000000000000 144.242 > 81 93 Nd 0.00000000000000 0.75000000000000 0.00000000000000 144.242 > 81 94 Nd 0.25000000000000 0.75000000000000 0.00000000000000 144.242 > 81 95 Nd 0.50000000000000 0.75000000000000 0.00000000000000 144.242 > 81 96 Nd 0.75000000000000 0.75000000000000 0.00000000000000 144.242 > 81 97 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 97 98 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 97 99 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 97 100 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 97 102 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 97 103 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 97 104 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 97 105 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 97 106 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 97 107 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 97 108 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 97 109 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 97 110 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 97 111 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 97 112 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 97 113 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 113 114 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 113 115 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 113 116 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 113 117 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 113 118 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 113 119 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 113 120 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 113 121 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 113 122 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 113 123 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 113 124 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 113 125 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 113 126 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 113 127 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 113 128 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4095578 -0.0000000 0.0000000 0.0000000 4.4095578 0.0000000 0.0000000 0.0000000 4.1557241 -------------------------- Born effective charges -------------------------- 1 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 2 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 3 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 4 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 5 Nd 4.4850974 0.0000000 0.0000000 0.0000000 4.4850974 0.0000000 0.0000000 0.0000000 2.9595686 6 Nd 4.4850974 0.0000000 0.0000000 0.0000000 4.4850974 0.0000000 0.0000000 0.0000000 2.9595686 7 Cs 1.0930480 -0.0000000 0.0000000 0.0000000 1.0930480 0.0000000 0.0000000 0.0000000 1.9345181 8 Cs 1.0930480 -0.0000000 0.0000000 0.0000000 1.0930480 0.0000000 0.0000000 0.0000000 1.9345181 ---------------------------------------------------------------------------- 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: -0.00000011 (xxy) -0.00000011 (xxy) -0.00000011 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:54:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:54:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.652526028765622 0.000000000000000 0.000000000000000 b -1.826263014382811 3.163180328894920 0.000000000000000 c 0.000000000000000 0.000000000000000 13.613548900000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.91405465626408 15.999 2 O 0.66666666666667 0.33333333333333 0.08594534373592 15.999 3 O 0.33333333333333 0.66666666666667 0.58594534373592 15.999 4 O 0.66666666666667 0.33333333333333 0.41405465626408 15.999 5 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 6 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 7 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 8 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.610104115062487 0.000000000000000 0.000000000000000 b -7.305052057531244 12.652721315579679 0.000000000000000 c 0.000000000000000 0.000000000000000 13.613548900000000 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.91405465626408 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.91405465626408 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.91405465626408 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.91405465626408 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.91405465626408 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.91405465626408 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.91405465626408 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.91405465626408 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.91405465626408 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.91405465626408 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.91405465626408 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.91405465626408 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.91405465626408 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.91405465626408 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.91405465626408 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.91405465626408 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.08594534373592 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.08594534373592 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.08594534373592 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.08594534373592 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.08594534373592 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.08594534373592 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.08594534373592 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.08594534373592 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.08594534373592 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.08594534373592 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.08594534373592 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.08594534373592 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.08594534373592 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.08594534373592 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.08594534373592 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.08594534373592 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.58594534373592 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.58594534373592 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.58594534373592 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.58594534373592 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.58594534373592 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.58594534373592 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.58594534373592 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.58594534373592 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.58594534373592 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.58594534373592 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.58594534373592 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.58594534373592 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.58594534373592 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.58594534373592 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.58594534373592 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.58594534373592 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.41405465626408 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.41405465626408 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.41405465626408 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.41405465626408 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.41405465626408 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.41405465626408 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.41405465626408 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.41405465626408 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.41405465626408 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.41405465626408 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.41405465626408 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.41405465626408 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.41405465626408 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.41405465626408 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.41405465626408 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.41405465626408 15.999 > 49 65 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 65 66 Nd 0.25000000000000 0.00000000000000 0.50000000000000 144.242 > 65 67 Nd 0.50000000000000 0.00000000000000 0.50000000000000 144.242 > 65 68 Nd 0.75000000000000 0.00000000000000 0.50000000000000 144.242 > 65 69 Nd 0.00000000000000 0.25000000000000 0.50000000000000 144.242 > 65 70 Nd 0.25000000000000 0.25000000000000 0.50000000000000 144.242 > 65 71 Nd 0.50000000000000 0.25000000000000 0.50000000000000 144.242 > 65 72 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 > 65 73 Nd 0.00000000000000 0.50000000000000 0.50000000000000 144.242 > 65 74 Nd 0.25000000000000 0.50000000000000 0.50000000000000 144.242 > 65 75 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 65 76 Nd 0.75000000000000 0.50000000000000 0.50000000000000 144.242 > 65 77 Nd 0.00000000000000 0.75000000000000 0.50000000000000 144.242 > 65 78 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 > 65 79 Nd 0.50000000000000 0.75000000000000 0.50000000000000 144.242 > 65 80 Nd 0.75000000000000 0.75000000000000 0.50000000000000 144.242 > 65 81 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 81 82 Nd 0.25000000000000 0.00000000000000 0.00000000000000 144.242 > 81 83 Nd 0.50000000000000 0.00000000000000 0.00000000000000 144.242 > 81 84 Nd 0.75000000000000 0.00000000000000 0.00000000000000 144.242 > 81 85 Nd 0.00000000000000 0.25000000000000 0.00000000000000 144.242 > 81 86 Nd 0.25000000000000 0.25000000000000 0.00000000000000 144.242 > 81 87 Nd 0.50000000000000 0.25000000000000 0.00000000000000 144.242 > 81 88 Nd 0.75000000000000 0.25000000000000 0.00000000000000 144.242 > 81 89 Nd 0.00000000000000 0.50000000000000 0.00000000000000 144.242 > 81 90 Nd 0.25000000000000 0.50000000000000 0.00000000000000 144.242 > 81 91 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 > 81 92 Nd 0.75000000000000 0.50000000000000 0.00000000000000 144.242 > 81 93 Nd 0.00000000000000 0.75000000000000 0.00000000000000 144.242 > 81 94 Nd 0.25000000000000 0.75000000000000 0.00000000000000 144.242 > 81 95 Nd 0.50000000000000 0.75000000000000 0.00000000000000 144.242 > 81 96 Nd 0.75000000000000 0.75000000000000 0.00000000000000 144.242 > 81 97 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 97 98 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 97 99 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 97 100 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 97 102 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 97 103 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 97 104 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 97 105 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 97 106 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 97 107 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 97 108 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 97 109 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 97 110 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 97 111 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 97 112 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 97 113 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 113 114 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 113 115 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 113 116 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 113 117 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 113 118 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 113 119 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 113 120 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 113 121 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 113 122 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 113 123 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 113 124 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 113 125 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 113 126 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 113 127 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 113 128 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4095578 -0.0000000 0.0000000 0.0000000 4.4095578 0.0000000 0.0000000 0.0000000 4.1557241 -------------------------- Born effective charges -------------------------- 1 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 2 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 3 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 4 O -2.7890727 -0.0000000 0.0000000 0.0000000 -2.7890727 0.0000000 0.0000000 0.0000000 -2.4470433 5 Nd 4.4850974 0.0000000 0.0000000 0.0000000 4.4850974 0.0000000 0.0000000 0.0000000 2.9595686 6 Nd 4.4850974 0.0000000 0.0000000 0.0000000 4.4850974 0.0000000 0.0000000 0.0000000 2.9595686 7 Cs 1.0930480 -0.0000000 0.0000000 0.0000000 1.0930480 0.0000000 0.0000000 0.0000000 1.9345181 8 Cs 1.0930480 -0.0000000 0.0000000 0.0000000 1.0930480 0.0000000 0.0000000 0.0000000 1.9345181 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000011 (xxy) -0.00000011 (xxy) -0.00000011 (xyx) 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 ... [ 16 16 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: 0.77, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 8.285 ( 0.000 0.000 0.000) 0.000 9.872 ( 0.000 0.000 0.000) 0.000 9.872 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 13.010 ( 0.000 0.000 0.000) 0.000 13.043 ( 0.000 0.000 0.000) 0.000 13.250 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 14.461 8.349 0.000) 16.698 0.582 ( 24.137 13.936 0.000) 27.871 0.984 ( 39.184 22.623 0.000) 45.246 1.274 ( 16.149 9.324 0.000) 18.648 1.407 ( 2.657 1.534 0.000) 3.068 1.496 ( 9.686 5.592 0.000) 11.184 1.537 ( 33.019 19.064 0.000) 38.128 1.822 ( 5.002 2.888 0.000) 5.775 1.984 ( 18.813 10.862 0.000) 21.724 2.790 ( -0.772 -0.446 0.000) 0.892 2.967 ( -7.865 -4.541 0.000) 9.082 3.388 ( 0.698 0.403 0.000) 0.806 6.226 ( 7.536 4.351 0.000) 8.702 6.261 ( 6.122 3.534 0.000) 7.069 6.807 ( 48.431 27.962 0.000) 55.923 8.189 ( -7.958 -4.594 0.000) 9.189 9.640 ( -22.100 -12.760 0.000) 25.519 9.829 ( -3.630 -2.096 0.000) 4.192 9.864 ( -3.798 -2.193 0.000) 4.386 9.892 ( 1.451 0.838 0.000) 1.675 12.690 ( -22.109 -12.765 0.000) 25.529 13.043 ( 0.487 0.281 0.000) 0.562 13.068 ( -15.391 -8.886 0.000) 17.773 13.644 ( 10.168 5.871 0.000) 11.741 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.12 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 13.427 7.752 0.000) 15.504 1.075 ( 18.613 10.746 0.000) 21.492 1.491 ( 4.579 2.644 0.000) 5.287 1.704 ( 20.047 11.574 0.000) 23.148 1.716 ( 25.250 14.578 0.000) 29.156 1.762 ( 12.512 7.224 0.000) 14.447 1.994 ( 10.008 5.778 0.000) 11.556 2.217 ( 18.142 10.474 0.000) 20.948 2.631 ( 35.957 20.760 0.000) 41.520 2.802 ( 2.867 1.655 0.000) 3.310 2.967 ( 14.228 8.214 0.000) 16.429 3.411 ( 1.350 0.780 0.000) 1.559 6.449 ( 9.727 5.616 0.000) 11.231 6.456 ( 11.854 6.844 0.000) 13.688 7.871 ( 33.605 19.402 0.000) 38.803 7.959 ( -6.842 -3.950 0.000) 7.901 9.004 ( -31.156 -17.988 0.000) 35.976 9.720 ( -5.449 -3.146 0.000) 6.292 9.747 ( -6.079 -3.510 0.000) 7.019 9.920 ( 0.696 0.402 0.000) 0.804 12.103 ( -28.668 -16.552 0.000) 33.103 12.587 ( -25.693 -14.834 0.000) 29.668 13.101 ( 5.235 3.022 0.000) 6.045 13.835 ( 6.315 3.646 0.000) 7.292 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.19 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 11.947 6.898 0.000) 13.795 1.428 ( 12.632 7.293 0.000) 14.586 1.608 ( 5.479 3.163 0.000) 6.326 2.010 ( 9.538 5.507 0.000) 11.014 2.148 ( 18.384 10.614 0.000) 21.228 2.221 ( 19.690 11.368 0.000) 22.736 2.266 ( 13.292 7.674 0.000) 15.348 2.312 ( -3.305 -1.908 0.000) 3.816 2.945 ( 9.924 5.729 0.000) 11.459 3.405 ( 3.142 1.814 0.000) 3.628 3.506 ( 38.468 22.210 0.000) 44.419 3.642 ( 32.211 18.597 0.000) 37.194 6.674 ( 9.324 5.383 0.000) 10.766 6.728 ( 11.148 6.436 0.000) 12.872 7.662 ( -12.317 -7.111 0.000) 14.223 8.314 ( -27.795 -16.047 0.000) 32.095 8.478 ( 14.126 8.156 0.000) 16.312 9.604 ( -4.281 -2.472 0.000) 4.944 9.607 ( -5.785 -3.340 0.000) 6.680 9.914 ( -1.343 -0.775 0.000) 1.550 11.402 ( -32.392 -18.701 0.000) 37.403 11.940 ( -30.113 -17.386 0.000) 34.771 13.280 ( 9.648 5.570 0.000) 11.141 13.938 ( 2.884 1.665 0.000) 3.330 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.25 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 10.328 5.963 0.000) 11.926 1.668 ( 8.768 5.062 0.000) 10.124 1.734 ( 5.475 3.161 0.000) 6.322 2.203 ( -5.405 -3.120 0.000) 6.241 2.216 ( 8.976 5.182 0.000) 10.365 2.532 ( 15.180 8.764 0.000) 17.528 2.573 ( 13.176 7.607 0.000) 15.214 2.633 ( 16.356 9.443 0.000) 18.887 3.216 ( 12.680 7.321 0.000) 14.642 3.416 ( -0.806 -0.465 0.000) 0.930 4.332 ( 33.148 19.138 0.000) 38.276 4.396 ( 30.921 17.852 0.000) 35.704 6.857 ( 6.719 3.879 0.000) 7.759 6.945 ( 7.921 4.573 0.000) 9.146 7.416 ( -8.550 -4.937 0.000) 9.873 7.792 ( -16.942 -9.781 0.000) 19.562 8.626 ( 1.304 0.753 0.000) 1.506 9.495 ( -3.989 -2.303 0.000) 4.606 9.536 ( -1.748 -1.009 0.000) 2.018 9.861 ( -3.136 -1.811 0.000) 3.621 10.645 ( -33.448 -19.311 0.000) 38.623 11.252 ( -29.442 -16.999 0.000) 33.997 13.489 ( 7.644 4.413 0.000) 8.827 13.974 ( 0.426 0.246 0.000) 0.492 ======================= Grid point 5 (6/90) ======================= q-point: ( 0.31 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 8.583 4.955 0.000) 9.911 1.838 ( 6.086 3.513 0.000) 7.027 1.854 ( 4.978 2.874 0.000) 5.748 2.084 ( -4.767 -2.752 0.000) 5.505 2.424 ( 8.970 5.179 0.000) 10.358 2.837 ( 11.530 6.657 0.000) 13.313 2.850 ( 10.843 6.260 0.000) 12.521 2.965 ( 12.667 7.313 0.000) 14.626 3.370 ( -3.283 -1.896 0.000) 3.791 3.478 ( 9.516 5.494 0.000) 10.988 4.990 ( 24.076 13.901 0.000) 27.801 5.001 ( 21.493 12.409 0.000) 24.818 6.993 ( 5.664 3.270 0.000) 6.540 7.107 ( 6.905 3.987 0.000) 7.973 7.301 ( -1.029 -0.594 0.000) 1.189 7.582 ( -0.805 -0.465 0.000) 0.929 8.630 ( 0.439 0.253 0.000) 0.507 9.415 ( -3.415 -1.972 0.000) 3.943 9.506 ( -1.397 -0.807 0.000) 1.613 9.778 ( -3.977 -2.296 0.000) 4.592 9.900 ( -31.214 -18.021 0.000) 36.043 10.620 ( -25.711 -14.844 0.000) 29.688 13.601 ( 2.040 1.178 0.000) 2.355 13.960 ( -1.572 -0.908 0.000) 1.816 ======================= Grid point 6 (7/90) ======================= q-point: ( 0.38 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 5.934 3.426 0.000) 6.852 1.944 ( 3.589 2.072 0.000) 4.145 1.962 ( 4.132 2.386 0.000) 4.771 1.997 ( -2.531 -1.461 0.000) 2.922 2.602 ( 6.208 3.584 0.000) 7.168 3.057 ( 7.743 4.471 0.000) 8.941 3.061 ( 7.576 4.374 0.000) 8.748 3.208 ( 8.611 4.972 0.000) 9.943 3.270 ( -5.263 -3.039 0.000) 6.077 3.633 ( 4.168 2.406 0.000) 4.813 5.367 ( 10.859 6.269 0.000) 12.539 5.430 ( 14.935 8.623 0.000) 17.245 7.130 ( 6.333 3.656 0.000) 7.313 7.277 ( 7.976 4.605 0.000) 9.210 7.366 ( 5.903 3.408 0.000) 6.816 7.746 ( 13.956 8.058 0.000) 16.116 8.676 ( 3.695 2.133 0.000) 4.266 9.252 ( -24.955 -14.408 0.000) 28.816 9.328 ( -4.290 -2.477 0.000) 4.953 9.454 ( -3.264 -1.884 0.000) 3.768 9.686 ( -3.953 -2.282 0.000) 4.564 10.083 ( -21.423 -12.369 0.000) 24.737 13.591 ( -2.440 -1.409 0.000) 2.817 13.908 ( -2.768 -1.598 0.000) 3.196 ======================= Grid point 7 (8/90) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 1.986 1.146 0.000) 2.293 1.977 ( 0.488 0.282 0.000) 0.563 2.007 ( 1.887 1.089 0.000) 2.179 2.034 ( 2.107 1.216 0.000) 2.432 2.699 ( 2.386 1.378 0.000) 2.755 3.151 ( -4.497 -2.596 0.000) 5.193 3.190 ( 3.901 2.252 0.000) 4.505 3.193 ( 3.894 2.248 0.000) 4.496 3.356 ( 4.392 2.536 0.000) 5.071 3.685 ( 0.854 0.493 0.000) 0.986 5.528 ( 4.047 2.336 0.000) 4.673 5.688 ( 7.752 4.476 0.000) 8.952 7.267 ( 5.108 2.949 0.000) 5.899 7.452 ( 6.526 3.768 0.000) 7.536 7.512 ( 5.637 3.255 0.000) 6.510 8.134 ( 17.826 10.292 0.000) 20.584 8.780 ( 4.537 2.620 0.000) 5.239 8.789 ( -15.301 -8.834 0.000) 17.669 9.230 ( -3.759 -2.170 0.000) 4.341 9.369 ( -3.642 -2.103 0.000) 4.205 9.605 ( -2.905 -1.677 0.000) 3.355 9.648 ( -16.025 -9.252 0.000) 18.504 13.520 ( -3.049 -1.760 0.000) 3.521 13.847 ( -2.236 -1.291 0.000) 2.582 ======================= Grid point 8 (9/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 7.331 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 7.582 ( 0.000 0.000 0.000) 0.000 8.426 ( 0.000 0.000 0.000) 0.000 8.562 ( -0.000 -0.000 0.000) 0.000 8.840 ( 0.000 0.000 0.000) 0.000 9.182 ( 0.000 0.000 0.000) 0.000 9.321 ( 0.000 0.000 0.000) 0.000 9.435 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 13.481 ( 0.000 0.000 0.000) 0.000 13.820 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/90) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 7.931 13.737 0.000) 15.862 0.970 ( 12.221 21.168 0.000) 24.442 1.469 ( 3.150 5.456 0.000) 6.300 1.549 ( 15.982 27.682 0.000) 31.964 1.596 ( 12.094 20.947 0.000) 24.187 1.679 ( 6.885 11.925 0.000) 13.770 1.945 ( 5.547 9.608 0.000) 11.094 2.070 ( 15.590 27.003 0.000) 31.181 2.412 ( 18.487 32.021 0.000) 36.974 2.789 ( 0.657 1.138 0.000) 1.314 2.909 ( 2.339 4.051 0.000) 4.678 3.403 ( 0.599 1.037 0.000) 1.198 6.400 ( 7.311 12.662 0.000) 14.621 6.402 ( 5.902 10.223 0.000) 11.805 7.612 ( 25.477 44.128 0.000) 50.955 8.023 ( -6.658 -11.532 0.000) 13.316 9.207 ( -17.082 -29.587 0.000) 34.164 9.756 ( -2.849 -4.935 0.000) 5.699 9.760 ( -4.100 -7.102 0.000) 8.201 9.912 ( 0.497 0.861 0.000) 0.994 12.279 ( -15.413 -26.695 0.000) 30.825 12.739 ( -13.508 -23.396 0.000) 27.015 13.072 ( 1.956 3.387 0.000) 3.911 13.789 ( 4.011 6.947 0.000) 8.022 ======================= Grid point 19 (11/90) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 9.469 10.858 0.000) 14.406 1.343 ( 10.185 14.438 0.000) 17.669 1.582 ( 3.696 6.269 0.000) 7.278 1.917 ( 8.279 8.147 0.000) 11.615 2.031 ( 13.844 19.989 0.000) 24.315 2.049 ( 16.146 17.697 0.000) 23.956 2.194 ( 9.127 14.286 0.000) 16.952 2.323 ( 0.275 -0.181 0.000) 0.329 2.871 ( 5.568 6.062 0.000) 8.231 3.169 ( 30.001 31.902 0.000) 43.793 3.316 ( 21.460 25.289 0.000) 33.167 3.434 ( 4.140 2.449 0.000) 4.810 6.637 ( 7.207 12.930 0.000) 14.803 6.689 ( 8.522 16.063 0.000) 18.183 7.763 ( -9.728 -11.238 0.000) 14.863 8.308 ( 17.585 17.479 0.000) 24.794 8.566 ( -23.611 -25.155 0.000) 34.500 9.608 ( -3.542 -9.562 0.000) 10.197 9.649 ( -4.108 -3.835 0.000) 5.620 9.914 ( -0.282 -1.190 0.000) 1.223 11.680 ( -23.850 -25.253 0.000) 34.735 12.187 ( -21.984 -24.617 0.000) 33.005 13.194 ( 6.500 6.221 0.000) 8.997 13.891 ( 3.016 1.287 0.000) 3.280 ======================= Grid point 20 (12/90) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 9.167 8.722 0.000) 12.653 1.610 ( 7.226 10.376 0.000) 12.644 1.713 ( 3.606 7.269 0.000) 8.115 2.119 ( 8.015 5.406 0.000) 9.668 2.248 ( -4.080 -4.253 0.000) 5.893 2.444 ( 11.771 18.339 0.000) 21.792 2.466 ( 15.039 12.841 0.000) 19.775 2.512 ( 9.395 16.726 0.000) 19.184 3.092 ( 10.574 8.822 0.000) 13.771 3.428 ( -0.492 0.684 0.000) 0.842 3.992 ( 31.243 26.139 0.000) 40.735 4.080 ( 29.249 24.585 0.000) 38.209 6.873 ( 4.029 14.365 0.000) 14.920 6.970 ( 4.182 17.392 0.000) 17.888 7.498 ( -8.729 -8.873 0.000) 12.447 7.973 ( -19.373 -17.595 0.000) 26.170 8.582 ( 5.305 2.468 0.000) 5.851 9.467 ( -1.234 -10.011 0.000) 10.087 9.555 ( -2.787 -2.672 0.000) 3.861 9.876 ( -1.632 -3.054 0.000) 3.463 10.987 ( -28.901 -22.529 0.000) 36.644 11.540 ( -25.586 -22.179 0.000) 33.861 13.384 ( 8.375 4.308 0.000) 9.418 13.925 ( 2.372 -3.220 0.000) 3.999 ======================= Grid point 21 (13/90) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 8.215 7.053 0.000) 10.827 1.806 ( 4.874 8.610 0.000) 9.894 1.843 ( 2.838 7.688 0.000) 8.195 2.129 ( -4.441 -4.195 0.000) 6.109 2.316 ( 9.128 4.982 0.000) 10.399 2.793 ( 8.395 17.118 0.000) 19.065 2.803 ( 9.867 11.930 0.000) 15.482 2.834 ( 10.356 13.725 0.000) 17.193 3.362 ( 10.625 7.015 0.000) 12.732 3.403 ( -2.333 -1.065 0.000) 2.565 4.716 ( 26.232 19.311 0.000) 32.573 4.760 ( 24.041 18.719 0.000) 30.469 7.054 ( 0.400 15.167 0.000) 15.172 7.167 ( -0.106 15.587 0.000) 15.588 7.323 ( -3.863 -2.468 0.000) 4.584 7.602 ( -7.538 -8.723 0.000) 11.529 8.624 ( 0.483 -0.419 0.000) 0.639 9.366 ( 0.451 -10.110 0.000) 10.120 9.503 ( -0.682 -2.439 0.000) 2.533 9.804 ( -2.524 -3.958 0.000) 4.694 10.271 ( -30.543 -17.898 0.000) 35.401 10.903 ( -25.129 -17.706 0.000) 30.740 13.529 ( 5.807 -0.678 0.000) 5.847 13.915 ( 1.986 -6.229 0.000) 6.538 ======================= Grid point 22 (14/90) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 6.587 5.471 0.000) 8.563 1.948 ( 2.193 7.609 0.000) 7.918 1.959 ( 1.956 7.496 0.000) 7.747 2.024 ( -3.225 -3.173 0.000) 4.524 2.515 ( 8.212 3.992 0.000) 9.131 3.051 ( 5.983 10.845 0.000) 12.386 3.066 ( 4.204 16.260 0.000) 16.794 3.113 ( 8.149 10.229 0.000) 13.078 3.325 ( -4.491 -2.811 0.000) 5.298 3.565 ( 6.727 3.242 0.000) 7.468 5.242 ( 14.222 11.950 0.000) 18.576 5.250 ( 17.786 12.226 0.000) 21.583 7.207 ( -0.536 16.862 0.000) 16.871 7.269 ( 4.179 2.281 0.000) 4.761 7.364 ( -1.116 16.030 0.000) 16.068 7.569 ( 8.862 -0.452 0.000) 8.873 8.641 ( 2.127 0.978 0.000) 2.342 9.242 ( -3.133 -14.388 0.000) 14.725 9.459 ( -1.482 -3.979 0.000) 4.246 9.637 ( -25.631 -8.764 0.000) 27.088 9.721 ( -2.703 -3.290 0.000) 4.258 10.345 ( -22.407 -12.545 0.000) 25.680 13.565 ( 1.738 -4.608 0.000) 4.925 13.873 ( 1.284 -7.606 0.000) 7.713 ======================= Grid point 23 (15/90) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 3.310 3.304 0.000) 4.677 1.968 ( -0.343 -1.440 0.000) 1.481 2.036 ( -0.209 7.076 0.000) 7.079 2.050 ( 0.466 6.333 0.000) 6.350 2.656 ( 4.578 1.893 0.000) 4.954 3.205 ( -5.135 -3.216 0.000) 6.059 3.222 ( 2.910 8.319 0.000) 8.813 3.256 ( -0.490 15.197 0.000) 15.205 3.311 ( 3.997 8.598 0.000) 9.482 3.656 ( 2.489 0.045 0.000) 2.489 5.495 ( 5.381 6.732 0.000) 8.618 5.580 ( 10.669 6.358 0.000) 12.420 7.368 ( -1.789 18.917 0.000) 19.001 7.407 ( 8.147 2.276 0.000) 8.459 7.519 ( -0.762 16.912 0.000) 16.929 7.853 ( 20.653 2.701 0.000) 20.829 8.723 ( 4.986 2.575 0.000) 5.611 8.920 ( -13.280 -15.341 0.000) 20.291 9.289 ( -10.500 -4.837 0.000) 11.561 9.366 ( -2.769 -7.047 0.000) 7.572 9.651 ( -2.827 -1.153 0.000) 3.053 9.900 ( -18.662 -5.279 0.000) 19.395 13.517 ( -0.712 -5.604 0.000) 5.649 13.816 ( 0.956 -7.398 0.000) 7.460 ======================= Grid point 24 (16/90) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 0.104 1.327 0.000) 1.331 1.975 ( 1.280 -0.534 0.000) 1.387 2.080 ( -2.247 6.207 0.000) 6.601 2.097 ( -1.542 5.046 0.000) 5.276 2.713 ( 1.303 0.178 0.000) 1.315 3.108 ( -2.421 -1.731 0.000) 2.976 3.312 ( -0.589 5.672 0.000) 5.702 3.353 ( -5.136 13.872 0.000) 14.793 3.417 ( -1.043 7.410 0.000) 7.483 3.673 ( 1.043 -1.681 0.000) 1.979 5.590 ( 0.315 3.798 0.000) 3.811 5.747 ( 4.228 1.416 0.000) 4.459 7.492 ( -6.216 18.394 0.000) 19.416 7.539 ( 4.663 -0.190 0.000) 4.667 7.639 ( -3.789 13.680 0.000) 14.195 8.220 ( 18.186 -3.335 0.000) 18.489 8.630 ( -7.378 -4.239 0.000) 8.509 8.831 ( 2.960 2.835 0.000) 4.099 9.079 ( -3.227 -11.846 0.000) 12.278 9.255 ( 0.471 -8.882 0.000) 8.895 9.607 ( -2.181 1.212 0.000) 2.495 9.637 ( -11.740 6.423 0.000) 13.382 13.459 ( 0.232 -4.086 0.000) 4.092 13.772 ( 2.051 -6.102 0.000) 6.437 ======================= Grid point 35 (17/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 6.448 11.168 0.000) 12.896 1.605 ( 6.916 11.979 0.000) 13.832 1.725 ( 4.561 7.900 0.000) 9.122 2.071 ( 4.371 7.571 0.000) 8.742 2.261 ( -2.855 -4.946 0.000) 5.711 2.396 ( 9.863 17.083 0.000) 19.726 2.443 ( 12.068 20.903 0.000) 24.137 2.527 ( 10.620 18.394 0.000) 21.240 3.043 ( 6.327 10.959 0.000) 12.654 3.439 ( 0.185 0.321 0.000) 0.371 3.841 ( 20.228 35.035 0.000) 40.455 3.938 ( 19.181 33.222 0.000) 38.361 6.924 ( 8.619 14.928 0.000) 17.237 7.041 ( 10.376 17.971 0.000) 20.751 7.531 ( -6.558 -11.359 0.000) 13.117 8.064 ( -13.997 -24.243 0.000) 27.994 8.536 ( 3.655 6.331 0.000) 7.310 9.412 ( -5.444 -9.428 0.000) 10.887 9.570 ( -2.414 -4.181 0.000) 4.828 9.871 ( -1.811 -3.136 0.000) 3.621 11.132 ( -17.110 -29.635 0.000) 34.220 11.655 ( -16.404 -28.412 0.000) 32.808 13.328 ( 3.836 6.644 0.000) 7.672 13.879 ( -1.278 -2.213 0.000) 2.555 ======================= Grid point 36 (18/90) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 6.752 9.028 0.000) 11.274 1.821 ( 5.312 10.778 0.000) 12.016 1.882 ( 3.505 9.500 0.000) 10.126 2.152 ( -3.668 -5.161 0.000) 6.331 2.229 ( 6.607 5.998 0.000) 8.923 2.713 ( 10.267 11.818 0.000) 15.655 2.839 ( 9.746 20.941 0.000) 23.098 2.885 ( 8.436 19.962 0.000) 21.671 3.276 ( 8.260 9.355 0.000) 12.480 3.427 ( -1.436 -0.938 0.000) 1.715 4.515 ( 22.117 26.320 0.000) 34.379 4.584 ( 20.947 25.755 0.000) 33.198 7.178 ( 3.361 12.938 0.000) 13.367 7.271 ( -2.028 -0.545 0.000) 2.100 7.424 ( 1.164 13.919 0.000) 13.968 7.669 ( -9.812 -10.378 0.000) 14.283 8.604 ( 1.438 0.540 0.000) 1.536 9.257 ( -1.258 -10.116 0.000) 10.194 9.495 ( -1.656 -3.142 0.000) 3.551 9.794 ( -2.195 -5.239 0.000) 5.680 10.530 ( -22.019 -23.435 0.000) 32.157 11.092 ( -19.220 -22.688 0.000) 29.735 13.433 ( 3.937 0.518 0.000) 3.971 13.818 ( -0.108 -7.147 0.000) 7.147 ======================= Grid point 37 (19/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 6.203 7.223 0.000) 9.521 1.998 ( 2.963 10.467 0.000) 10.878 2.026 ( 1.595 10.464 0.000) 10.585 2.044 ( -3.316 -4.324 0.000) 5.449 2.413 ( 8.174 4.885 0.000) 9.522 2.973 ( 9.135 6.905 0.000) 11.451 3.184 ( 5.739 21.899 0.000) 22.638 3.197 ( 4.828 19.651 0.000) 20.235 3.367 ( -3.545 -2.742 0.000) 4.481 3.487 ( 7.051 6.117 0.000) 9.334 5.083 ( 18.053 17.562 0.000) 25.186 5.124 ( 16.123 17.712 0.000) 23.951 7.208 ( 1.287 -2.961 0.000) 3.229 7.265 ( 3.646 -2.058 0.000) 4.187 7.595 ( -2.885 14.635 0.000) 14.916 7.624 ( -2.509 22.887 0.000) 23.024 8.623 ( 0.903 0.337 0.000) 0.964 9.147 ( -1.002 -10.705 0.000) 10.752 9.448 ( -1.383 -2.651 0.000) 2.991 9.705 ( -1.105 -6.016 0.000) 6.116 9.947 ( -22.853 -14.785 0.000) 27.219 10.567 ( -19.225 -16.257 0.000) 25.177 13.468 ( 2.842 -4.945 0.000) 5.704 13.745 ( 1.850 -10.284 0.000) 10.449 ======================= Grid point 38 (20/90) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 4.376 5.331 0.000) 6.897 1.963 ( -1.567 -2.965 0.000) 3.354 2.126 ( 0.279 9.656 0.000) 9.660 2.139 ( -0.638 10.742 0.000) 10.761 2.584 ( 6.470 3.125 0.000) 7.185 3.160 ( 7.184 2.681 0.000) 7.668 3.256 ( -4.906 -4.111 0.000) 6.401 3.432 ( 2.188 15.537 0.000) 15.690 3.462 ( 0.301 23.258 0.000) 23.260 3.631 ( 2.340 6.759 0.000) 7.153 5.466 ( 11.293 9.405 0.000) 14.696 5.468 ( 7.875 10.457 0.000) 13.090 7.278 ( 7.604 0.495 0.000) 7.620 7.396 ( 14.965 -2.598 0.000) 15.188 7.751 ( -0.911 21.238 0.000) 21.257 7.784 ( -4.917 22.646 0.000) 23.173 8.666 ( 3.749 1.240 0.000) 3.949 8.957 ( -8.104 -12.593 0.000) 14.975 9.360 ( -4.521 -5.543 0.000) 7.153 9.495 ( -17.976 -5.828 0.000) 18.898 9.652 ( 0.339 -3.657 0.000) 3.673 10.133 ( -16.102 -8.866 0.000) 18.381 13.443 ( 1.458 -6.969 0.000) 7.120 13.681 ( 3.149 -11.196 0.000) 11.631 ======================= Grid point 39 (21/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.745 2.871 0.000) 2.966 1.941 ( 1.362 -1.309 0.000) 1.889 2.197 ( -2.040 8.097 0.000) 8.350 2.214 ( -3.075 10.593 0.000) 11.030 2.685 ( 2.770 1.429 0.000) 3.117 3.138 ( -3.852 -3.401 0.000) 5.138 3.272 ( 4.822 -0.672 0.000) 4.868 3.574 ( 2.514 4.940 0.000) 5.543 3.646 ( -6.048 23.430 0.000) 24.198 3.707 ( -5.784 14.966 0.000) 16.045 5.623 ( 1.821 5.685 0.000) 5.970 5.674 ( 6.341 2.956 0.000) 6.996 7.429 ( 7.745 0.470 0.000) 7.760 7.672 ( 15.241 2.426 0.000) 15.433 7.899 ( -6.148 19.146 0.000) 20.109 7.946 ( 2.011 11.914 0.000) 12.083 8.709 ( -6.434 -4.308 0.000) 7.743 8.780 ( 6.747 3.135 0.000) 7.440 9.152 ( -16.521 -6.869 0.000) 17.892 9.196 ( -5.398 -9.268 0.000) 10.725 9.631 ( -0.168 -1.210 0.000) 1.222 9.868 ( -10.142 1.076 0.000) 10.199 13.396 ( 1.021 -5.910 0.000) 5.998 13.634 ( 4.038 -10.461 0.000) 11.213 ======================= Grid point 40 (22/90) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -0.968 1.676 0.000) 1.935 1.954 ( 0.904 -1.565 0.000) 1.807 2.219 ( -3.936 6.818 0.000) 7.873 2.240 ( -5.530 9.578 0.000) 11.060 2.714 ( -0.110 0.190 0.000) 0.219 3.083 ( 0.435 -0.753 0.000) 0.869 3.310 ( 1.799 -3.115 0.000) 3.597 3.618 ( 2.066 -3.579 0.000) 4.132 3.711 ( -12.340 21.373 0.000) 24.679 3.732 ( -11.977 20.744 0.000) 23.953 5.664 ( -1.776 3.077 0.000) 3.553 5.744 ( 0.976 -1.690 0.000) 1.952 7.505 ( 1.657 -2.870 0.000) 3.314 7.879 ( -9.567 16.571 0.000) 19.134 7.942 ( -8.915 15.441 0.000) 17.830 7.969 ( 10.982 -19.022 0.000) 21.964 8.738 ( -8.263 14.312 0.000) 16.526 8.859 ( 4.740 -8.210 0.000) 9.480 8.904 ( -2.460 4.261 0.000) 4.920 9.053 ( 5.891 -10.203 0.000) 11.781 9.623 ( 0.039 -0.068 0.000) 0.079 9.791 ( -4.399 7.619 0.000) 8.798 13.374 ( 2.398 -4.154 0.000) 4.796 13.617 ( 5.379 -9.317 0.000) 10.758 ======================= Grid point 53 (23/90) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 4.906 8.497 0.000) 9.811 2.029 ( 5.754 9.967 0.000) 11.509 2.051 ( -2.863 -4.959 0.000) 5.726 2.073 ( 5.455 9.448 0.000) 10.909 2.360 ( 4.178 7.236 0.000) 8.355 2.924 ( 5.420 9.388 0.000) 10.840 3.250 ( 11.581 20.058 0.000) 23.161 3.258 ( 9.393 16.269 0.000) 18.786 3.386 ( -1.727 -2.992 0.000) 3.455 3.459 ( 5.721 9.909 0.000) 11.442 5.010 ( 13.294 23.025 0.000) 26.587 5.068 ( 12.941 22.415 0.000) 25.882 7.181 ( -1.870 -3.238 0.000) 3.739 7.207 ( -3.643 -6.309 0.000) 7.285 7.721 ( 6.917 11.980 0.000) 13.834 7.779 ( 9.484 16.426 0.000) 18.967 8.616 ( 0.337 0.583 0.000) 0.673 9.096 ( -3.635 -6.296 0.000) 7.270 9.451 ( -0.558 -0.967 0.000) 1.117 9.674 ( -3.812 -6.603 0.000) 7.625 10.078 ( -12.475 -21.607 0.000) 24.950 10.655 ( -12.302 -21.308 0.000) 24.605 13.412 ( -1.294 -2.242 0.000) 2.588 13.667 ( -4.345 -7.526 0.000) 8.690 ======================= Grid point 54 (24/90) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 4.435 6.732 0.000) 8.062 1.962 ( -2.225 -3.831 0.000) 4.430 2.201 ( 2.751 9.511 0.000) 9.901 2.244 ( 2.328 11.227 0.000) 11.466 2.512 ( 6.015 5.231 0.000) 7.972 3.080 ( 5.105 3.915 0.000) 6.433 3.287 ( -3.805 -4.945 0.000) 6.240 3.461 ( 3.328 4.413 0.000) 5.527 3.643 ( 7.388 23.740 0.000) 24.864 3.719 ( 6.453 19.613 0.000) 20.647 5.395 ( 9.907 13.379 0.000) 16.648 5.437 ( 8.902 13.226 0.000) 15.943 7.143 ( 5.589 -5.849 0.000) 8.091 7.184 ( 3.672 0.988 0.000) 3.802 7.954 ( 2.569 16.421 0.000) 16.621 8.039 ( 1.187 17.805 0.000) 17.844 8.625 ( 1.135 -0.514 0.000) 1.246 8.965 ( -5.013 -8.325 0.000) 9.718 9.422 ( -5.296 0.287 0.000) 5.304 9.571 ( 1.983 -7.317 0.000) 7.581 9.712 ( -12.585 -7.819 0.000) 14.817 10.263 ( -12.242 -14.434 0.000) 18.926 13.361 ( 0.036 -5.140 0.000) 5.141 13.537 ( -0.400 -10.094 0.000) 10.102 ======================= Grid point 55 (25/90) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 2.018 4.607 0.000) 5.030 1.909 ( 0.060 -2.408 0.000) 2.409 2.304 ( -0.563 7.701 0.000) 7.721 2.371 ( -1.152 12.230 0.000) 12.284 2.651 ( 4.305 4.284 0.000) 6.073 3.166 ( -4.070 -4.857 0.000) 6.337 3.177 ( 4.593 -0.855 0.000) 4.672 3.518 ( 2.685 -1.761 0.000) 3.212 3.962 ( 0.083 26.728 0.000) 26.728 3.999 ( -0.572 25.005 0.000) 25.011 5.608 ( 5.252 4.439 0.000) 6.876 5.629 ( 3.542 5.041 0.000) 6.161 7.294 ( 17.218 -5.359 0.000) 18.033 7.309 ( 7.445 3.038 0.000) 8.041 8.119 ( -0.603 11.891 0.000) 11.906 8.174 ( -4.558 15.460 0.000) 16.118 8.673 ( 6.045 -1.140 0.000) 6.152 8.758 ( -6.798 -8.657 0.000) 11.008 9.268 ( -9.409 -2.996 0.000) 9.875 9.459 ( -17.132 4.293 0.000) 17.662 9.581 ( 3.360 -3.480 0.000) 4.837 9.992 ( -6.758 -5.498 0.000) 8.712 13.321 ( 1.051 -4.726 0.000) 4.841 13.456 ( 3.061 -10.982 0.000) 11.401 ======================= Grid point 56 (26/90) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( -0.937 2.401 0.000) 2.577 1.915 ( 1.831 -1.393 0.000) 2.300 2.343 ( -2.446 5.911 0.000) 6.396 2.440 ( -4.782 11.924 0.000) 12.847 2.731 ( 0.213 3.749 0.000) 3.755 3.075 ( -1.442 -2.782 0.000) 3.134 3.223 ( 3.717 -4.142 0.000) 5.565 3.533 ( 2.857 -4.386 0.000) 5.235 4.150 ( -9.576 26.796 0.000) 28.456 4.167 ( -9.925 26.136 0.000) 27.957 5.687 ( 1.233 -0.083 0.000) 1.236 5.688 ( 3.204 -1.957 0.000) 3.755 7.444 ( 4.081 1.462 0.000) 4.335 7.547 ( 17.819 -10.391 0.000) 20.628 8.115 ( -6.894 2.853 0.000) 7.461 8.206 ( -6.145 11.199 0.000) 12.775 8.675 ( 5.176 -5.653 0.000) 7.664 8.801 ( 10.275 -4.033 0.000) 11.038 9.078 ( -10.034 0.781 0.000) 10.064 9.210 ( -21.013 16.761 0.000) 26.879 9.594 ( 1.837 -2.727 0.000) 3.289 9.906 ( -2.843 2.146 0.000) 3.562 13.303 ( 1.404 -3.242 0.000) 3.534 13.421 ( 5.196 -10.688 0.000) 11.884 ======================= Grid point 70 (27/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 3.101 5.372 0.000) 6.203 1.896 ( -1.553 -2.689 0.000) 3.105 2.349 ( 2.927 5.069 0.000) 5.853 2.453 ( 5.528 9.576 0.000) 11.057 2.631 ( 4.035 6.989 0.000) 8.071 3.128 ( 0.579 1.003 0.000) 1.159 3.177 ( -3.355 -5.811 0.000) 6.710 3.482 ( -0.452 -0.783 0.000) 0.905 4.105 ( 12.925 22.387 0.000) 25.851 4.139 ( 12.218 21.162 0.000) 24.436 5.586 ( 3.149 5.455 0.000) 6.299 5.619 ( 2.735 4.737 0.000) 5.469 7.104 ( 1.493 2.587 0.000) 2.987 7.257 ( 3.662 6.343 0.000) 7.324 8.179 ( 3.699 6.407 0.000) 7.398 8.307 ( 5.251 9.095 0.000) 10.502 8.597 ( -0.993 -1.720 0.000) 1.986 8.773 ( -6.620 -11.466 0.000) 13.240 9.391 ( -3.723 -6.448 0.000) 7.445 9.484 ( 0.626 1.084 0.000) 1.251 9.663 ( 0.979 1.696 0.000) 1.958 10.010 ( -5.968 -10.336 0.000) 11.935 13.286 ( -1.338 -2.317 0.000) 2.675 13.366 ( -4.015 -6.955 0.000) 8.031 ======================= Grid point 71 (28/90) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -0.322 3.221 0.000) 3.237 1.869 ( 1.464 -1.581 0.000) 2.154 2.407 ( -0.105 2.741 0.000) 2.743 2.609 ( 0.081 11.580 0.000) 11.580 2.768 ( 2.705 7.193 0.000) 7.685 3.075 ( -2.371 -4.074 0.000) 4.713 3.127 ( 1.530 -4.172 0.000) 4.444 3.455 ( 0.571 -4.113 0.000) 4.153 4.494 ( 2.961 26.533 0.000) 26.697 4.510 ( 2.588 25.807 0.000) 25.937 5.614 ( 0.653 -4.414 0.000) 4.462 5.634 ( 0.405 -5.066 0.000) 5.082 7.233 ( 10.430 -0.322 0.000) 10.435 7.406 ( 4.828 6.530 0.000) 8.120 8.216 ( -3.157 0.371 0.000) 3.179 8.382 ( -4.520 6.150 0.000) 7.632 8.562 ( -2.434 -11.309 0.000) 11.568 8.604 ( 6.118 -5.593 0.000) 8.290 9.260 ( -7.524 2.072 0.000) 7.804 9.513 ( 3.106 -3.545 0.000) 4.713 9.664 ( -11.304 13.630 0.000) 17.707 9.912 ( 2.225 -2.744 0.000) 3.533 13.265 ( 0.503 -1.112 0.000) 1.220 13.266 ( 0.861 -7.901 0.000) 7.947 ======================= Grid point 72 (29/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -1.214 2.103 0.000) 2.429 1.885 ( 0.967 -1.675 0.000) 1.934 2.417 ( -1.061 1.837 0.000) 2.121 2.670 ( -6.247 10.820 0.000) 12.494 2.833 ( -3.253 5.634 0.000) 6.506 3.032 ( 0.893 -1.547 0.000) 1.786 3.115 ( 3.728 -6.457 0.000) 7.455 3.437 ( 2.794 -4.839 0.000) 5.588 4.666 ( -13.919 24.109 0.000) 27.838 4.675 ( -13.783 23.873 0.000) 27.566 5.583 ( 4.984 -8.633 0.000) 9.968 5.596 ( 5.151 -8.922 0.000) 10.302 7.349 ( 4.732 -8.197 0.000) 9.464 7.492 ( -1.728 2.993 0.000) 3.456 8.156 ( -1.661 2.878 0.000) 3.323 8.358 ( -3.070 5.318 0.000) 6.141 8.494 ( 5.900 -10.220 0.000) 11.801 8.639 ( 5.480 -9.491 0.000) 10.960 9.202 ( -4.919 8.519 0.000) 9.837 9.520 ( 2.721 -4.712 0.000) 5.441 9.620 ( -11.132 19.281 0.000) 22.264 9.934 ( -0.081 0.139 0.000) 0.161 13.235 ( 4.277 -7.409 0.000) 8.555 13.266 ( 0.449 -0.777 0.000) 0.898 ======================= Grid point 88 (30/90) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 0.029 0.051 0.000) 0.059 1.853 ( 0.331 0.574 0.000) 0.663 2.432 ( 0.218 0.378 0.000) 0.436 2.815 ( 4.936 8.549 0.000) 9.871 2.896 ( 2.614 4.527 0.000) 5.227 3.016 ( -0.928 -1.608 0.000) 1.857 3.019 ( -3.583 -6.206 0.000) 7.166 3.378 ( -1.599 -2.769 0.000) 3.197 4.976 ( 11.868 20.556 0.000) 23.737 4.982 ( 11.639 20.159 0.000) 23.278 5.432 ( -7.335 -12.704 0.000) 14.670 5.438 ( -7.651 -13.252 0.000) 15.302 7.263 ( 1.143 1.979 0.000) 2.285 7.529 ( 2.516 4.358 0.000) 5.032 8.218 ( 0.581 1.006 0.000) 1.162 8.353 ( -4.647 -8.049 0.000) 9.294 8.442 ( 0.140 0.242 0.000) 0.280 8.501 ( -1.662 -2.879 0.000) 3.324 9.324 ( 2.022 3.502 0.000) 4.044 9.440 ( -2.029 -3.514 0.000) 4.058 9.875 ( 0.896 1.551 0.000) 1.791 9.885 ( 2.344 4.060 0.000) 4.688 13.157 ( -1.676 -2.903 0.000) 3.353 13.261 ( 0.105 0.182 0.000) 0.210 ======================= Grid point 271 (31/90) ======================= 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 0.000 -0.000 17.377) 17.377 0.323 ( -0.000 -0.000 17.377) 17.377 0.799 ( 0.000 -0.000 43.043) 43.043 0.911 ( -0.000 0.000 -13.409) 13.409 0.911 ( 0.000 0.000 -13.409) 13.409 1.488 ( 0.000 0.000 8.649) 8.649 1.488 ( 0.000 0.000 8.649) 8.649 1.732 ( 0.000 0.000 -3.607) 3.607 1.732 ( 0.000 0.000 -3.607) 3.607 2.288 ( 0.000 0.000 -36.646) 36.646 3.518 ( -0.000 0.000 25.333) 25.333 4.180 ( 0.000 -0.000 -9.511) 9.511 6.145 ( 0.000 0.000 0.778) 0.778 6.145 ( 0.000 0.000 0.778) 0.778 6.181 ( 0.000 0.000 -0.794) 0.794 6.181 ( 0.000 -0.000 -0.794) 0.794 9.878 ( 0.000 0.000 0.565) 0.565 9.878 ( 0.000 0.000 0.565) 0.565 9.904 ( -0.000 -0.000 -0.554) 0.554 9.904 ( -0.000 0.000 -0.554) 0.554 13.015 ( -0.000 0.000 0.511) 0.511 13.039 ( 0.000 0.000 -0.506) 0.506 13.237 ( 0.000 -0.000 0.218) 0.218 13.248 ( 0.000 0.000 -0.217) 0.217 ======================= Grid point 272 (32/90) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 21.135 12.202 8.640) 25.888 0.760 ( 8.804 5.083 27.171) 29.011 1.100 ( 13.782 7.957 -12.491) 20.230 1.102 ( 31.930 18.435 16.107) 40.235 1.300 ( 22.115 12.768 -11.867) 28.159 1.549 ( 5.794 3.345 9.150) 11.335 1.708 ( 20.882 12.056 9.271) 25.833 1.790 ( 5.146 2.971 -3.455) 6.874 1.952 ( 19.194 11.082 -3.450) 22.430 2.286 ( 1.282 0.740 -33.932) 33.964 3.340 ( -10.106 -5.834 19.730) 22.923 3.566 ( -14.075 -8.126 10.135) 19.154 6.231 ( 7.332 4.233 0.526) 8.482 6.256 ( 6.332 3.656 -0.537) 7.331 6.878 ( 50.820 29.341 7.981) 59.222 7.666 ( 42.919 24.779 -38.841) 62.966 9.635 ( -21.365 -12.335 -0.442) 24.674 9.708 ( -7.361 -4.250 -8.299) 11.879 9.834 ( -3.657 -2.111 0.538) 4.256 9.859 ( -3.776 -2.180 -0.531) 4.392 12.789 ( -21.258 -12.274 7.083) 25.549 12.979 ( -10.877 -6.280 -4.073) 13.204 13.138 ( -2.977 -1.719 4.845) 5.941 13.430 ( 13.954 8.057 -13.633) 21.107 ======================= Grid point 273 (33/90) ======================= q-point: ( 0.12 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 7.699 4.445 24.056) 25.646 1.121 ( 17.467 10.084 4.838) 20.741 1.393 ( 10.122 5.844 -8.115) 14.229 1.664 ( 11.097 6.407 -10.223) 16.392 1.765 ( 23.868 13.780 5.237) 28.053 1.786 ( 14.977 8.647 6.337) 18.418 1.968 ( 10.432 6.023 -2.757) 12.357 2.160 ( 9.106 5.257 -8.984) 13.830 2.576 ( 28.404 16.399 -7.815) 33.716 2.608 ( 35.029 20.224 -3.542) 40.602 3.209 ( 1.110 0.641 13.727) 13.787 3.430 ( -1.059 -0.612 0.800) 1.462 6.450 ( 10.040 5.797 0.108) 11.594 6.455 ( 11.544 6.665 -0.108) 13.330 7.910 ( 28.013 16.173 3.647) 32.551 7.975 ( -0.800 -0.462 1.068) 1.412 9.059 ( -24.832 -14.337 6.616) 29.427 9.674 ( 2.027 1.170 -22.268) 22.390 9.724 ( -5.542 -3.200 0.409) 6.413 9.743 ( -5.988 -3.457 -0.409) 6.926 12.202 ( -28.789 -16.621 8.960) 34.429 12.520 ( -25.866 -14.934 -6.507) 30.568 13.198 ( 6.049 3.492 9.625) 11.892 13.691 ( 8.672 5.007 -13.481) 16.793 ======================= Grid point 274 (34/90) ======================= q-point: ( 0.19 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 8.716 5.032 16.718) 19.514 1.452 ( 11.824 6.827 2.498) 13.880 1.578 ( 6.917 3.994 -2.977) 8.524 1.835 ( 4.652 2.686 -16.445) 17.301 2.169 ( 17.226 9.945 2.075) 19.999 2.239 ( 18.468 10.663 1.876) 21.408 2.251 ( 13.774 7.952 -1.517) 15.977 2.320 ( 6.284 3.628 -0.632) 7.284 3.011 ( 9.511 5.491 6.552) 12.788 3.306 ( 11.101 6.409 -7.690) 14.948 3.573 ( 29.786 17.197 4.305) 34.663 3.647 ( 30.386 17.543 0.133) 35.086 6.682 ( 9.588 5.536 0.814) 11.101 6.720 ( 10.877 6.280 -0.816) 12.587 7.722 ( -12.867 -7.429 6.308) 16.142 8.098 ( -14.825 -8.559 -13.195) 21.613 8.785 ( 1.340 0.774 22.832) 22.884 9.604 ( -4.499 -2.597 0.051) 5.195 9.607 ( -5.562 -3.211 -0.048) 6.422 9.700 ( -0.691 -0.399 -20.882) 20.897 11.507 ( -31.559 -18.221 9.824) 37.743 11.871 ( -30.010 -17.326 -7.047) 35.362 13.378 ( 8.958 5.172 9.978) 14.372 13.838 ( 4.527 2.613 -10.105) 11.376 ======================= Grid point 275 (35/90) ======================= q-point: ( 0.25 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 8.409 4.855 11.639) 15.158 1.678 ( 8.310 4.798 0.992) 9.647 1.725 ( 5.987 3.456 -1.004) 6.985 1.908 ( 2.054 1.186 -17.470) 17.630 2.439 ( 4.852 2.801 9.870) 11.350 2.539 ( 14.851 8.574 0.643) 17.160 2.568 ( 13.438 7.758 -0.599) 15.528 2.622 ( 14.790 8.539 -1.366) 17.133 3.237 ( 10.701 6.178 2.349) 12.578 3.381 ( 1.097 0.633 -3.590) 3.807 4.346 ( 32.571 18.805 1.346) 37.633 4.391 ( 31.073 17.940 -0.600) 35.885 6.870 ( 6.883 3.974 1.313) 8.056 6.932 ( 7.733 4.464 -1.343) 9.029 7.457 ( -9.200 -5.312 4.409) 11.502 7.711 ( -14.264 -8.235 -7.350) 18.036 8.801 ( -1.553 -0.897 17.367) 17.459 9.502 ( -3.649 -2.107 0.630) 4.260 9.530 ( -2.065 -1.192 -0.600) 2.459 9.631 ( -5.375 -3.103 -21.140) 22.033 10.791 ( -30.446 -17.578 12.418) 37.285 11.188 ( -29.150 -16.830 -6.745) 34.329 13.565 ( 6.586 3.803 7.687) 10.814 13.906 ( 1.544 0.892 -7.027) 7.250 ======================= Grid point 276 (36/90) ======================= q-point: ( 0.31 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 7.251 4.186 8.076) 11.633 1.840 ( 5.921 3.418 0.249) 6.842 1.851 ( 5.138 2.966 -0.236) 5.938 1.929 ( -0.079 -0.046 -12.746) 12.747 2.561 ( 5.851 3.378 10.920) 12.842 2.839 ( 11.429 6.599 0.191) 13.199 2.848 ( 10.944 6.318 -0.189) 12.638 2.906 ( 9.815 5.667 -6.042) 12.843 3.392 ( 0.265 0.153 2.092) 2.115 3.467 ( 8.454 4.881 -1.206) 9.836 4.994 ( 23.718 13.693 0.430) 27.390 5.003 ( 21.909 12.649 0.091) 25.299 7.009 ( 5.826 3.364 1.680) 6.934 7.090 ( 6.702 3.869 -1.775) 7.940 7.341 ( -0.478 -0.276 4.100) 4.137 7.538 ( -0.099 -0.057 -4.493) 4.494 8.746 ( -2.234 -1.290 12.221) 12.490 9.429 ( -3.099 -1.789 1.427) 3.852 9.446 ( -11.324 -6.538 -21.880) 25.489 9.493 ( -1.674 -0.966 -1.335) 2.349 10.166 ( -22.967 -13.260 15.110) 30.522 10.564 ( -25.276 -14.593 -6.000) 29.797 13.658 ( 1.519 0.877 5.781) 6.042 13.911 ( -1.031 -0.595 -5.094) 5.231 ======================= Grid point 277 (37/90) ======================= q-point: ( 0.38 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 5.134 2.964 5.499) 8.086 1.920 ( -0.288 -0.166 -7.307) 7.314 1.947 ( 3.667 2.117 0.274) 4.243 1.959 ( 4.051 2.339 -0.271) 4.685 2.685 ( 4.474 2.583 7.976) 9.503 3.051 ( 2.538 1.465 -10.294) 10.703 3.058 ( 7.720 4.457 0.062) 8.915 3.061 ( 7.602 4.389 -0.053) 8.778 3.406 ( 1.426 0.823 7.921) 8.090 3.608 ( 3.886 2.244 -2.784) 5.280 5.381 ( 11.628 6.713 1.417) 13.502 5.426 ( 14.476 8.358 -0.547) 16.724 7.150 ( 6.552 3.783 2.139) 7.862 7.254 ( 7.710 4.451 -2.321) 9.200 7.431 ( 7.398 4.271 6.597) 10.793 7.702 ( 13.389 7.730 -4.803) 16.189 8.725 ( 0.435 0.251 5.431) 5.454 9.110 ( -16.917 -9.767 -12.420) 23.149 9.347 ( -4.114 -2.375 2.009) 5.157 9.437 ( -3.391 -1.958 -1.829) 4.322 9.784 ( -11.040 -6.374 8.160) 15.136 10.042 ( -20.391 -11.773 -4.318) 23.938 13.643 ( -2.423 -1.399 5.221) 5.923 13.866 ( -2.666 -1.539 -4.394) 5.365 ======================= Grid point 278 (38/90) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 1.941 1.121 4.479) 5.008 1.929 ( 0.982 0.567 -4.772) 4.905 2.011 ( 1.919 1.108 0.404) 2.252 2.030 ( 2.074 1.198 -0.404) 2.429 2.754 ( 1.585 0.915 5.559) 5.853 3.045 ( -1.844 -1.064 -8.535) 8.797 3.191 ( 3.901 2.252 0.040) 4.504 3.192 ( 3.896 2.249 -0.028) 4.498 3.453 ( 2.124 1.226 7.389) 7.785 3.658 ( 0.946 0.546 -2.915) 3.113 5.562 ( 4.813 2.779 3.269) 6.448 5.673 ( 7.388 4.266 -1.638) 8.687 7.293 ( 5.297 3.058 2.656) 6.668 7.423 ( 6.296 3.635 -2.927) 7.837 7.612 ( 6.954 4.015 10.340) 13.092 8.066 ( 16.335 9.431 -7.787) 20.406 8.748 ( -3.303 -1.907 -2.516) 4.569 8.763 ( -7.930 -4.578 -2.367) 9.457 9.252 ( -3.718 -2.146 2.238) 4.841 9.350 ( -3.639 -2.101 -1.966) 4.639 9.607 ( -5.927 -3.422 0.590) 6.869 9.648 ( -12.783 -7.380 -0.435) 14.767 13.575 ( -2.859 -1.650 5.511) 6.424 13.805 ( -2.298 -1.327 -4.423) 5.158 ======================= Grid point 279 (39/90) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 0.000 0.000 4.566) 4.566 1.945 ( 0.000 0.000 -4.499) 4.499 2.033 ( 0.000 0.000 0.439) 0.439 2.053 ( 0.000 0.000 -0.439) 0.439 2.769 ( 0.000 0.000 4.679) 4.679 3.016 ( 0.000 0.000 -6.914) 6.914 3.235 ( 0.000 0.000 0.042) 0.042 3.237 ( 0.000 0.000 -0.029) 0.029 3.480 ( 0.000 0.000 6.252) 6.252 3.667 ( 0.000 0.000 -2.735) 2.735 5.616 ( 0.000 0.000 4.213) 4.213 5.759 ( 0.000 0.000 -2.124) 2.124 7.359 ( 0.000 0.000 2.907) 2.907 7.502 ( 0.000 0.000 -3.225) 3.225 7.698 ( 0.000 0.000 12.281) 12.281 8.309 ( 0.000 0.000 -12.747) 12.747 8.586 ( -0.000 -0.000 2.658) 2.658 8.764 ( -0.000 -0.000 -6.387) 6.387 9.205 ( 0.000 0.000 2.262) 2.262 9.302 ( 0.000 0.000 -1.940) 1.940 9.468 ( 0.000 0.000 2.888) 2.888 9.556 ( 0.000 0.000 -1.340) 1.340 13.538 ( 0.000 0.000 5.760) 5.760 13.777 ( 0.000 0.000 -4.532) 4.532 ======================= Grid point 289 (40/90) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 4.156 7.198 26.085) 27.377 1.023 ( 11.429 19.796 5.492) 23.509 1.335 ( 7.150 12.384 -9.770) 17.319 1.585 ( 7.513 13.013 -9.457) 17.754 1.605 ( 15.235 26.388 6.826) 31.225 1.713 ( 7.986 13.832 7.671) 17.718 1.917 ( 5.759 9.975 -2.976) 11.896 2.082 ( 9.165 15.874 -2.875) 18.554 2.385 ( 18.564 32.153 -2.729) 37.228 2.422 ( 11.664 20.203 -18.582) 29.824 3.217 ( -2.123 -3.677 15.648) 16.214 3.442 ( -1.809 -3.134 2.274) 4.274 6.401 ( 7.110 12.315 0.026) 14.221 6.402 ( 6.112 10.586 -0.021) 12.224 7.681 ( 23.739 41.117 7.087) 48.004 7.981 ( 0.857 1.485 -4.898) 5.189 9.227 ( -15.260 -26.431 2.584) 30.629 9.630 ( -1.253 -2.169 -18.374) 18.544 9.760 ( -2.920 -5.057 0.410) 5.854 9.791 ( -2.229 -3.861 -2.489) 5.106 12.379 ( -15.546 -26.927 8.762) 32.304 12.674 ( -13.477 -23.343 -6.045) 27.623 13.162 ( 2.466 4.271 8.714) 10.013 13.630 ( 5.574 9.654 -14.232) 18.078 ======================= Grid point 290 (41/90) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 6.483 7.285 18.971) 21.331 1.372 ( 9.562 13.544 3.091) 16.865 1.537 ( 5.318 8.129 -4.277) 10.614 1.783 ( 5.089 4.981 -14.111) 15.806 2.063 ( 12.439 17.954 2.998) 22.046 2.077 ( 15.247 17.160 3.098) 23.163 2.174 ( 9.351 14.306 -2.022) 17.210 2.262 ( 5.294 5.639 -5.572) 9.533 2.914 ( 11.442 12.500 4.232) 17.466 3.112 ( 25.201 26.997 -5.110) 37.283 3.369 ( 17.271 19.416 4.574) 26.385 3.453 ( 6.313 5.428 0.999) 8.386 6.645 ( 7.400 13.397 0.799) 15.325 6.681 ( 8.327 15.627 -0.766) 17.723 7.826 ( -9.382 -10.618 6.492) 15.586 8.169 ( 0.498 0.339 -10.320) 10.337 8.789 ( -6.351 -8.542 19.221) 21.971 9.562 ( -1.057 -9.041 -8.750) 12.626 9.650 ( -4.195 -4.120 0.094) 5.881 9.743 ( -1.731 0.284 -12.358) 12.481 11.779 ( -23.578 -25.124 9.236) 35.672 12.121 ( -22.106 -24.400 -6.699) 33.599 13.293 ( 6.441 5.848 10.094) 13.326 13.777 ( 4.434 2.942 -11.305) 12.495 ======================= Grid point 291 (42/90) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 7.303 6.697 13.236) 16.534 1.624 ( 6.804 9.936 1.461) 12.131 1.696 ( 4.265 7.710 -1.720) 8.977 1.878 ( 2.885 1.710 -17.610) 17.927 2.378 ( 4.867 3.083 6.032) 8.342 2.443 ( 12.135 14.905 0.019) 19.220 2.481 ( 13.061 14.766 1.219) 19.751 2.508 ( 9.404 16.943 -0.367) 19.381 3.135 ( 8.546 7.161 4.563) 12.047 3.372 ( 1.321 1.824 -5.596) 6.032 4.015 ( 30.133 25.258 2.061) 39.372 4.074 ( 29.082 24.404 -0.687) 37.970 6.887 ( 4.042 14.794 1.463) 15.405 6.956 ( 4.138 16.944 -1.445) 17.501 7.548 ( -9.632 -9.514 5.311) 14.543 7.860 ( -15.504 -14.142 -9.640) 23.094 8.783 ( 1.989 -1.324 18.852) 19.003 9.449 ( -0.105 -10.484 -3.696) 11.117 9.550 ( -2.966 -3.110 -0.461) 4.322 9.695 ( -3.590 -1.810 -15.534) 16.046 11.105 ( -27.295 -21.740 10.696) 36.497 11.476 ( -25.554 -21.768 -6.650) 34.221 13.467 ( 7.613 3.195 8.413) 11.788 13.847 ( 3.453 -2.016 -8.002) 8.946 ======================= Grid point 292 (43/90) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 6.978 5.668 9.215) 12.874 1.811 ( 4.566 8.346 0.423) 9.523 1.836 ( 3.150 7.489 -0.984) 8.184 1.923 ( 1.096 0.476 -14.602) 14.650 2.488 ( 5.680 2.475 11.250) 12.843 2.762 ( 10.543 9.787 -3.210) 14.739 2.810 ( 7.734 16.131 0.393) 17.894 2.827 ( 8.297 15.598 -0.611) 17.678 3.362 ( 8.988 5.993 0.142) 10.803 3.393 ( 0.487 0.494 -1.037) 1.247 4.725 ( 25.876 19.143 0.886) 32.199 4.757 ( 24.353 18.734 -0.444) 30.728 7.070 ( 0.333 15.327 1.704) 15.425 7.150 ( -0.008 15.767 -1.713) 15.860 7.356 ( -4.026 -3.368 3.535) 6.328 7.549 ( -6.273 -7.387 -5.094) 10.949 8.762 ( -1.377 -2.407 14.122) 14.391 9.352 ( 0.399 -10.914 -3.666) 11.520 9.489 ( -1.014 -3.088 -1.524) 3.590 9.584 ( -6.288 -2.936 -15.625) 17.097 10.450 ( -25.903 -16.452 13.696) 33.604 10.845 ( -24.971 -17.324 -6.194) 31.017 13.589 ( 5.275 -1.550 6.137) 8.239 13.861 ( 2.581 -5.453 -5.546) 8.195 ======================= Grid point 293 (44/90) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 5.754 4.404 6.186) 9.528 1.910 ( 0.572 -0.259 -8.410) 8.433 1.951 ( 1.968 7.661 0.207) 7.913 1.967 ( 1.404 6.931 -1.148) 7.164 2.619 ( 6.027 2.461 9.391) 11.427 2.983 ( 6.687 3.807 -7.802) 10.958 3.069 ( 3.856 16.010 0.187) 16.469 3.081 ( 3.555 15.101 -1.012) 15.546 3.392 ( 0.438 -0.159 5.374) 5.394 3.545 ( 6.141 2.899 -2.210) 7.141 5.247 ( 14.863 11.942 0.360) 19.070 5.251 ( 17.358 12.143 0.122) 21.184 7.222 ( -0.429 16.308 1.629) 16.395 7.283 ( 3.291 7.931 0.311) 8.593 7.374 ( 1.084 10.385 2.051) 10.641 7.534 ( 8.561 0.367 -3.621) 9.303 8.723 ( -0.527 -0.811 8.758) 8.812 9.191 ( -6.666 -13.705 -8.377) 17.391 9.415 ( -4.696 -3.751 -5.041) 7.844 9.457 ( -4.159 -2.744 -4.332) 6.603 9.948 ( -16.670 -8.988 12.999) 22.971 10.296 ( -21.909 -12.155 -5.278) 25.605 13.614 ( 1.738 -5.080 4.990) 7.330 13.832 ( 1.407 -7.193 -4.343) 8.520 ======================= Grid point 294 (45/90) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 3.159 2.654 4.312) 5.967 1.911 ( 0.931 -0.561 -5.455) 5.562 2.039 ( -0.161 7.064 0.336) 7.074 2.052 ( 0.141 6.622 -0.080) 6.624 2.720 ( 3.449 1.008 6.467) 7.398 3.050 ( 0.110 -1.023 -9.897) 9.951 3.250 ( -0.257 13.584 0.303) 13.590 3.255 ( -0.300 15.098 -0.084) 15.101 3.423 ( 2.332 1.329 7.818) 8.266 3.630 ( 2.436 0.093 -2.901) 3.790 5.513 ( 6.431 6.594 1.770) 9.379 5.573 ( 10.119 6.347 -0.855) 11.975 7.374 ( -0.594 15.660 1.499) 15.743 7.454 ( 4.878 10.413 0.952) 11.538 7.531 ( 3.552 11.185 4.306) 12.500 7.808 ( 19.062 3.224 -4.968) 19.961 8.736 ( 1.608 1.038 1.724) 2.576 8.883 ( -12.034 -11.210 -3.987) 16.923 9.280 ( -5.992 -5.545 -0.147) 8.165 9.346 ( -3.183 -7.358 -2.074) 8.280 9.699 ( -7.339 -2.479 4.481) 8.949 9.869 ( -17.321 -5.046 -3.203) 18.323 13.566 ( -0.359 -5.900 4.953) 7.712 13.776 ( 0.801 -7.163 -4.110) 8.297 ======================= Grid point 295 (46/90) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 0.427 0.988 4.101) 4.240 1.931 ( 1.319 -0.327 -4.361) 4.568 2.084 ( -2.206 6.126 0.355) 6.521 2.097 ( -1.771 5.382 -0.118) 5.667 2.759 ( 1.010 -0.242 4.746) 4.858 3.017 ( -0.950 -1.447 -7.578) 7.773 3.339 ( -3.531 10.805 1.197) 11.430 3.352 ( -5.028 13.748 -0.057) 14.639 3.471 ( 0.670 1.959 5.420) 5.802 3.648 ( 1.075 -1.510 -2.691) 3.268 5.623 ( 1.160 3.230 3.152) 4.660 5.732 ( 3.873 1.593 -1.669) 4.508 7.487 ( -3.627 12.994 1.334) 13.556 7.602 ( -2.198 12.779 -2.378) 13.183 7.671 ( 2.308 4.515 10.613) 11.762 8.143 ( 15.421 -2.481 -8.647) 17.853 8.642 ( -6.351 -2.383 1.450) 6.936 8.772 ( -0.155 1.306 -4.948) 5.120 9.118 ( -1.266 -10.123 3.364) 10.742 9.234 ( 0.703 -8.859 -2.178) 9.150 9.606 ( -3.786 2.159 0.088) 4.359 9.630 ( -9.818 4.554 -0.730) 10.847 13.511 ( 0.590 -4.456 5.278) 6.932 13.732 ( 1.859 -5.867 -4.234) 7.471 ======================= Grid point 306 (47/90) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 4.935 8.548 13.789) 16.957 1.620 ( 6.624 11.473 1.604) 13.345 1.704 ( 4.992 8.646 -2.058) 10.194 1.858 ( 1.647 2.852 -17.196) 17.509 2.350 ( 2.547 4.411 4.317) 6.677 2.394 ( 9.057 15.688 -0.047) 18.115 2.465 ( 11.850 20.525 2.008) 23.786 2.524 ( 10.703 18.537 -0.509) 21.411 3.095 ( 5.103 8.838 5.478) 11.582 3.370 ( 1.585 2.745 -6.680) 7.394 3.871 ( 19.033 32.966 2.565) 38.152 3.934 ( 18.847 32.645 -0.558) 37.699 6.941 ( 8.845 15.320 1.766) 17.778 7.024 ( 10.080 17.459 -1.771) 20.238 7.587 ( -7.081 -12.265 5.913) 15.347 7.931 ( -10.649 -18.444 -10.794) 23.877 8.748 ( 0.340 0.590 19.011) 19.023 9.381 ( -4.914 -8.511 -4.930) 10.995 9.563 ( -2.651 -4.592 -0.523) 5.328 9.714 ( -1.867 -3.235 -13.295) 13.810 11.241 ( -16.598 -28.748 9.975) 34.662 11.594 ( -16.239 -28.126 -6.360) 33.094 13.410 ( 3.151 5.458 8.449) 10.540 13.798 ( -0.379 -0.656 -8.307) 8.342 ======================= Grid point 307 (48/90) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 5.612 7.265 9.692) 13.350 1.828 ( 4.952 10.315 0.539) 11.455 1.869 ( 3.176 9.060 -2.463) 9.912 1.905 ( 2.093 1.568 -14.337) 14.573 2.432 ( 3.567 2.869 10.863) 11.788 2.680 ( 9.093 10.441 -3.308) 14.235 2.856 ( 9.610 20.755 1.449) 22.918 2.885 ( 8.500 20.145 -0.072) 21.865 3.288 ( 7.072 7.965 1.402) 10.743 3.395 ( 0.065 0.519 -3.137) 3.180 4.528 ( 21.832 26.062 1.255) 34.021 4.576 ( 21.043 25.702 -0.832) 33.227 7.196 ( 3.047 12.329 1.846) 12.833 7.267 ( -0.564 3.374 -0.753) 3.502 7.440 ( -0.849 8.693 2.074) 8.978 7.611 ( -8.098 -7.477 -5.376) 12.263 8.747 ( 0.099 -1.739 14.258) 14.364 9.243 ( -0.967 -9.412 -2.901) 9.896 9.479 ( -1.945 -3.783 -1.481) 4.504 9.621 ( -3.645 -5.407 -14.009) 15.452 10.668 ( -20.161 -22.174 11.790) 32.205 11.036 ( -19.147 -22.342 -5.950) 30.020 13.492 ( 3.369 -0.652 6.022) 6.931 13.763 ( 0.521 -6.041 -5.618) 8.266 ======================= Grid point 308 (49/90) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 5.351 5.845 6.459) 10.223 1.901 ( 0.127 -0.508 -10.898) 10.911 2.007 ( 2.714 10.530 0.314) 10.879 2.028 ( 1.991 10.147 -0.502) 10.353 2.540 ( 5.631 2.795 10.612) 12.334 2.901 ( 7.330 5.235 -7.004) 11.410 3.193 ( 4.816 20.958 0.512) 21.510 3.200 ( 4.923 20.629 0.256) 21.210 3.388 ( -0.414 -0.756 2.142) 2.308 3.473 ( 6.407 5.358 -1.536) 8.492 5.091 ( 17.788 17.521 0.714) 24.978 5.119 ( 16.432 17.624 -0.515) 24.101 7.220 ( 1.904 -3.566 1.228) 4.225 7.262 ( 3.569 -3.123 -0.411) 4.760 7.588 ( -2.658 16.910 -0.471) 17.124 7.611 ( -2.503 22.429 -1.222) 22.602 8.723 ( -0.685 -1.366 10.419) 10.530 9.136 ( -1.850 -9.951 -2.907) 10.531 9.417 ( -2.019 -3.691 -3.180) 5.274 9.502 ( -3.484 -4.990 -12.094) 13.539 10.147 ( -18.457 -14.185 13.622) 26.971 10.516 ( -19.069 -15.896 -5.465) 25.420 13.511 ( 2.739 -5.786 4.393) 7.764 13.707 ( 2.032 -9.551 -3.980) 10.545 ======================= Grid point 309 (50/90) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 3.952 4.276 3.999) 7.064 1.892 ( 0.272 -1.119 -6.432) 6.534 2.134 ( -0.015 10.278 0.525) 10.291 2.143 ( -0.525 10.414 0.193) 10.429 2.659 ( 4.977 1.726 7.489) 9.156 3.019 ( 2.882 0.139 -10.132) 10.535 3.355 ( -0.030 1.309 5.263) 5.424 3.428 ( 1.721 14.974 -0.460) 15.079 3.480 ( 0.796 20.383 2.268) 20.524 3.608 ( 2.157 7.387 -2.447) 8.075 5.467 ( 10.815 9.502 0.144) 14.397 5.469 ( 8.542 10.196 0.100) 13.302 7.302 ( 9.074 -0.365 2.344) 9.379 7.386 ( 14.458 -2.707 -1.160) 14.754 7.751 ( -1.626 21.868 0.052) 21.929 7.774 ( -4.270 22.624 -0.949) 23.043 8.717 ( 1.239 -0.016 5.404) 5.544 8.946 ( -8.132 -10.333 -2.270) 13.343 9.315 ( -4.303 -5.598 -3.733) 7.987 9.385 ( -7.265 -4.055 -6.073) 10.301 9.800 ( -9.639 -6.147 10.291) 15.382 10.091 ( -15.681 -8.497 -4.508) 18.396 13.481 ( 1.789 -7.664 3.848) 8.761 13.649 ( 2.972 -10.642 -3.367) 11.551 ======================= Grid point 310 (51/90) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 1.087 2.287 3.045) 3.960 1.900 ( 1.627 -0.546 -3.998) 4.350 2.207 ( -2.399 8.687 0.703) 9.039 2.215 ( -3.031 10.357 0.110) 10.792 2.732 ( 2.210 0.480 4.912) 5.407 3.016 ( -0.772 -2.232 -8.980) 9.286 3.376 ( 2.342 -1.197 7.071) 7.544 3.553 ( 2.297 3.585 -2.259) 4.820 3.654 ( -5.827 22.513 0.829) 23.269 3.696 ( -5.877 16.769 -1.057) 17.800 5.633 ( 2.678 5.110 1.014) 5.858 5.669 ( 5.844 3.207 -0.553) 6.690 7.468 ( 8.816 -0.324 3.977) 9.677 7.645 ( 15.146 -0.117 -3.239) 15.488 7.891 ( -6.206 19.224 0.478) 20.207 7.953 ( 1.662 14.777 -0.335) 14.874 8.728 ( -6.089 -2.648 1.834) 6.888 8.775 ( 3.358 2.772 -0.471) 4.380 9.136 ( -11.770 -7.461 -1.196) 13.987 9.171 ( -5.577 -9.281 -2.372) 11.084 9.670 ( -3.163 -0.800 3.862) 5.055 9.835 ( -9.701 0.820 -3.400) 10.313 13.435 ( 1.574 -6.702 3.906) 7.915 13.603 ( 3.689 -9.900 -3.311) 11.072 ======================= Grid point 311 (52/90) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( -0.648 1.123 3.212) 3.464 1.916 ( 0.653 -1.131 -3.714) 3.936 2.228 ( -4.291 7.432 0.733) 8.613 2.241 ( -5.393 9.341 0.009) 10.786 2.751 ( 0.173 -0.299 3.974) 3.989 2.992 ( 0.668 -1.157 -7.546) 7.664 3.393 ( 1.531 -2.651 6.594) 7.270 3.588 ( 1.528 -2.646 -3.129) 4.373 3.717 ( -11.811 20.457 0.505) 23.628 3.730 ( -11.887 20.589 -0.170) 23.775 5.679 ( -1.212 2.099 1.528) 2.865 5.735 ( 0.708 -1.227 -0.911) 1.684 7.548 ( 2.003 -3.469 4.555) 6.066 7.811 ( 1.478 -2.559 -8.381) 8.887 7.921 ( -8.659 14.998 4.191) 17.819 8.037 ( -0.970 1.681 1.472) 2.436 8.741 ( -7.051 12.213 0.332) 14.106 8.802 ( -0.599 1.038 -3.569) 3.765 8.952 ( 2.376 -4.116 2.976) 5.608 9.038 ( 5.558 -9.627 -1.535) 11.222 9.642 ( -0.799 1.384 2.023) 2.578 9.760 ( -4.014 6.953 -3.103) 8.607 13.413 ( 2.932 -5.078 4.004) 7.100 13.585 ( 5.024 -8.701 -3.353) 10.592 ======================= Grid point 324 (53/90) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 4.057 7.027 6.524) 10.412 1.896 ( -0.258 -0.447 -11.839) 11.851 2.041 ( 5.786 10.022 0.533) 11.584 2.067 ( 5.562 9.633 -0.577) 11.138 2.502 ( 2.472 4.282 11.216) 12.258 2.860 ( 4.369 7.567 -6.484) 10.880 3.263 ( 9.552 16.544 0.546) 19.112 3.267 ( 11.777 20.398 1.114) 23.580 3.389 ( -0.694 -1.203 0.559) 1.497 3.445 ( 5.094 8.823 -1.412) 10.285 5.019 ( 13.216 22.890 0.942) 26.448 5.060 ( 12.969 22.463 -0.823) 25.951 7.184 ( -2.253 -3.903 0.352) 4.520 7.203 ( -3.555 -6.157 -0.423) 7.122 7.720 ( 7.586 13.139 0.177) 15.173 7.764 ( 9.273 16.062 -1.504) 18.608 8.722 ( -0.623 -1.079 10.730) 10.802 9.095 ( -3.353 -5.808 -1.412) 6.853 9.421 ( -0.961 -1.664 -2.865) 3.450 9.495 ( -3.889 -6.735 -12.744) 14.930 10.244 ( -11.627 -20.139 12.755) 26.523 10.605 ( -12.133 -21.014 -5.391) 24.857 13.451 ( -1.757 -3.043 4.000) 5.324 13.631 ( -3.911 -6.774 -3.700) 8.653 ======================= Grid point 325 (54/90) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 3.803 5.529 3.828) 7.726 1.881 ( -0.360 -1.215 -7.173) 7.284 2.218 ( 2.835 10.127 1.118) 10.575 2.242 ( 2.557 11.083 -0.236) 11.377 2.598 ( 4.276 3.138 8.430) 9.960 2.971 ( 2.993 1.797 -9.362) 9.992 3.353 ( -1.098 -2.227 4.735) 5.347 3.453 ( 2.778 3.392 -0.901) 4.476 3.651 ( 7.371 23.526 0.904) 24.670 3.706 ( 6.629 20.346 -1.340) 21.440 5.401 ( 9.763 13.334 0.667) 16.540 5.431 ( 9.053 13.226 -0.619) 16.039 7.149 ( 5.477 -4.829 0.624) 7.328 7.178 ( 4.158 -0.065 -0.581) 4.199 7.959 ( 2.400 16.461 0.713) 16.650 8.020 ( 1.400 17.368 -1.861) 17.524 8.698 ( -0.240 -1.671 7.463) 7.651 8.969 ( -5.046 -7.633 -1.069) 9.213 9.357 ( -4.997 -2.471 -6.098) 8.262 9.424 ( 0.016 -1.663 -7.027) 7.221 9.899 ( -10.217 -10.351 12.136) 18.943 10.221 ( -11.967 -13.783 -4.561) 18.814 13.389 ( -0.015 -5.920 2.773) 6.537 13.513 ( -0.324 -9.417 -2.535) 9.757 ======================= Grid point 326 (55/90) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 1.993 3.772 2.046) 4.731 1.870 ( 0.787 -0.962 -3.630) 3.837 2.327 ( -0.881 8.696 1.939) 8.953 2.369 ( -1.120 11.869 -0.286) 11.926 2.696 ( 3.491 2.533 4.874) 6.508 2.996 ( 0.424 -2.211 -9.792) 10.048 3.323 ( 0.845 -2.881 7.222) 7.821 3.498 ( 2.377 -2.022 -2.270) 3.859 3.967 ( 0.014 26.524 0.521) 26.529 3.993 ( -0.453 25.296 -0.613) 25.308 5.611 ( 5.021 4.499 0.348) 6.751 5.627 ( 3.814 4.923 -0.307) 6.235 7.298 ( 15.885 -4.289 0.437) 16.459 7.309 ( 8.926 1.649 -0.032) 9.077 8.120 ( -0.722 12.094 0.248) 12.118 8.157 ( -3.723 14.400 -1.522) 14.951 8.706 ( 3.928 -1.752 3.465) 5.523 8.786 ( -5.748 -6.699 1.920) 9.034 9.228 ( -7.913 -2.343 -2.871) 8.738 9.345 ( -10.423 1.422 -7.470) 12.902 9.713 ( -4.559 -2.045 9.110) 10.391 9.961 ( -6.932 -4.670 -3.472) 9.051 13.342 ( 1.385 -5.736 2.139) 6.276 13.437 ( 2.802 -10.151 -1.945) 10.708 ======================= Grid point 327 (56/90) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -0.434 1.921 1.974) 2.789 1.888 ( 1.526 -0.690 -2.645) 3.131 2.368 ( -3.010 6.914 2.335) 7.894 2.434 ( -4.633 11.327 -0.724) 12.259 2.756 ( 0.365 2.520 2.809) 3.792 2.970 ( 0.022 -2.227 -7.804) 8.116 3.320 ( 2.498 -4.163 6.904) 8.440 3.508 ( 2.738 -4.372 -2.728) 5.836 4.153 ( -9.609 26.685 0.238) 28.364 4.164 ( -9.856 26.219 -0.255) 28.011 5.688 ( 2.041 -0.855 0.032) 2.213 5.688 ( 2.476 -1.296 0.030) 2.794 7.455 ( 5.570 -0.282 1.266) 5.719 7.528 ( 15.072 -8.602 -1.838) 17.451 8.133 ( -5.601 4.072 1.789) 7.152 8.199 ( -4.157 8.539 -0.900) 9.540 8.717 ( 3.865 -3.852 4.026) 6.781 8.802 ( 8.690 -3.712 0.022) 9.449 9.058 ( -9.742 1.479 -1.631) 9.988 9.144 ( -16.959 11.844 -5.732) 21.465 9.664 ( -1.386 0.613 6.283) 6.463 9.874 ( -3.267 2.596 -3.457) 5.419 13.322 ( 2.023 -4.453 1.855) 5.231 13.404 ( 4.697 -9.707 -1.692) 10.916 ======================= Grid point 341 (57/90) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 2.601 4.505 1.640) 5.455 1.858 ( -0.520 -0.900 -3.483) 3.635 2.382 ( 3.429 5.939 2.800) 7.407 2.448 ( 5.356 9.277 -0.642) 10.732 2.674 ( 2.811 4.869 4.763) 7.368 2.976 ( -0.636 -1.102 -9.767) 9.850 3.301 ( -1.610 -2.788 6.801) 7.524 3.463 ( -0.640 -1.109 -2.079) 2.442 4.109 ( 12.838 22.236 0.473) 25.681 4.134 ( 12.335 21.364 -0.566) 24.676 5.591 ( 3.087 5.347 0.502) 6.194 5.614 ( 2.794 4.839 -0.487) 5.609 7.126 ( 1.812 3.138 2.343) 4.315 7.235 ( 3.343 5.790 -2.299) 7.070 8.184 ( 3.614 6.259 0.717) 7.263 8.270 ( 4.440 7.690 -3.272) 9.463 8.652 ( -1.422 -2.463 5.462) 6.158 8.800 ( -5.398 -9.350 1.384) 10.884 9.312 ( -1.619 -2.804 -4.486) 5.532 9.425 ( 0.127 0.220 -5.793) 5.799 9.770 ( -1.289 -2.233 8.381) 8.768 9.989 ( -5.142 -8.906 -2.501) 10.584 13.298 ( -1.753 -3.036 1.248) 3.721 13.354 ( -3.645 -6.314 -1.168) 7.383 ======================= Grid point 342 (58/90) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 0.060 2.704 0.623) 2.776 1.855 ( 1.376 -0.590 -1.370) 2.029 2.449 ( -0.362 3.326 4.148) 5.329 2.593 ( -0.080 10.313 -1.888) 10.485 2.781 ( 2.353 6.076 1.564) 6.701 2.947 ( -0.191 -2.272 -7.575) 7.911 3.249 ( -0.024 -4.512 7.108) 8.420 3.431 ( 0.448 -4.208 -2.545) 4.938 4.496 ( 2.910 26.423 0.214) 26.583 4.508 ( 2.646 25.909 -0.272) 26.045 5.617 ( 0.618 -4.504 0.307) 4.556 5.631 ( 0.442 -4.965 -0.289) 4.993 7.258 ( 9.599 0.600 2.607) 9.965 7.380 ( 5.610 5.431 -2.655) 8.247 8.219 ( -2.506 -0.057 0.580) 2.573 8.316 ( -3.469 1.774 -4.763) 6.154 8.626 ( 1.444 -5.767 4.273) 7.321 8.654 ( 0.621 -6.346 4.434) 7.766 9.236 ( -6.180 2.679 -1.391) 6.878 9.402 ( -3.346 1.481 -8.407) 9.169 9.757 ( -4.861 6.786 6.518) 10.590 9.904 ( 0.857 -1.301 -1.158) 1.941 13.265 ( 0.557 -2.241 0.007) 2.309 13.266 ( 0.798 -6.799 -0.010) 6.846 ======================= Grid point 343 (59/90) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( -0.935 1.619 0.997) 2.119 1.871 ( 0.585 -1.013 -1.334) 1.774 2.459 ( -1.355 2.347 4.278) 5.064 2.642 ( -5.223 9.047 -3.132) 10.906 2.838 ( -2.924 5.064 0.643) 5.883 2.934 ( 0.711 -1.231 -5.671) 5.846 3.223 ( 2.935 -5.084 7.039) 9.166 3.412 ( 2.799 -4.849 -2.709) 6.220 4.667 ( -13.891 24.060 0.098) 27.782 4.673 ( -13.795 23.893 -0.157) 27.590 5.585 ( 5.001 -8.662 0.216) 10.004 5.595 ( 5.119 -8.866 -0.189) 10.240 7.368 ( 3.739 -6.477 2.050) 7.755 7.469 ( -0.840 1.455 -2.311) 2.856 8.168 ( -0.852 1.476 1.324) 2.158 8.279 ( -0.225 0.390 -5.137) 5.157 8.593 ( 3.317 -5.746 6.770) 9.479 8.658 ( 4.587 -7.945 1.702) 9.331 9.191 ( -4.826 8.359 -0.442) 9.662 9.374 ( -3.050 5.283 -9.659) 11.424 9.745 ( -4.863 8.423 7.600) 12.343 9.918 ( -0.741 1.283 -1.851) 2.370 13.239 ( 3.710 -6.426 0.468) 7.435 13.262 ( 1.002 -1.736 -0.484) 2.062 ======================= Grid point 359 (60/90) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 0.136 0.236 0.021) 0.273 1.850 ( 0.335 0.581 -0.202) 0.701 2.479 ( 0.220 0.382 4.850) 4.870 2.746 ( 2.431 4.211 -7.094) 8.601 2.899 ( 2.493 4.318 0.229) 4.991 2.926 ( 0.170 0.295 -2.325) 2.350 3.159 ( -2.099 -3.635 7.410) 8.517 3.353 ( -1.652 -2.861 -2.751) 4.299 4.976 ( 11.808 20.452 0.022) 23.616 4.980 ( 11.646 20.171 -0.140) 23.292 5.434 ( -7.355 -12.738 0.132) 14.710 5.438 ( -7.578 -13.125 -0.052) 15.156 7.301 ( 1.357 2.350 3.976) 4.814 7.489 ( 2.337 4.048 -4.092) 6.213 8.198 ( -0.348 -0.603 -1.284) 1.460 8.262 ( -2.652 -4.594 -5.235) 7.453 8.549 ( -1.506 -2.609 6.382) 7.057 8.554 ( -1.161 -2.011 4.501) 5.065 9.301 ( 1.784 3.090 -1.735) 3.967 9.385 ( -1.248 -2.161 -5.035) 5.620 9.893 ( 0.818 1.417 1.434) 2.176 9.898 ( 1.891 3.276 1.080) 3.933 13.172 ( -1.397 -2.420 1.609) 3.224 13.246 ( -0.138 -0.240 -1.543) 1.568 ======================= Grid point 542 (61/90) ======================= 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 -0.000 -16.254) 16.254 0.633 ( 0.000 0.000 -16.254) 16.254 0.633 ( 0.000 -0.000 16.254) 16.254 0.633 ( 0.000 0.000 16.254) 16.254 1.572 ( -0.000 0.000 -40.850) 40.850 1.572 ( 0.000 -0.000 40.850) 40.850 1.635 ( 0.000 0.000 -6.857) 6.857 1.635 ( -0.000 -0.000 -6.857) 6.857 1.635 ( 0.000 0.000 6.857) 6.857 1.635 ( 0.000 0.000 6.857) 6.857 3.923 ( 0.000 0.000 -18.287) 18.287 3.923 ( 0.000 0.000 18.287) 18.287 6.163 ( 0.000 0.000 -1.111) 1.111 6.163 ( 0.000 0.000 -1.111) 1.111 6.163 ( 0.000 0.000 1.111) 1.111 6.163 ( 0.000 0.000 1.111) 1.111 9.891 ( 0.000 0.000 -0.791) 0.791 9.891 ( 0.000 0.000 -0.791) 0.791 9.891 ( -0.000 -0.000 0.791) 0.791 9.891 ( -0.000 0.000 0.791) 0.791 13.027 ( -0.000 0.000 -0.720) 0.720 13.027 ( 0.000 0.000 0.720) 0.720 13.242 ( 0.000 0.000 -0.308) 0.308 13.242 ( 0.000 -0.000 0.308) 0.308 ======================= Grid point 544 (62/90) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 16.530 9.544 -12.346) 22.732 0.868 ( 16.530 9.544 12.346) 22.732 1.081 ( 23.151 13.366 -12.298) 29.426 1.081 ( 23.151 13.366 12.298) 29.426 1.632 ( 7.146 4.125 -35.228) 36.181 1.632 ( 7.146 4.125 35.228) 36.181 1.696 ( 5.534 3.195 -6.667) 9.235 1.696 ( 5.534 3.195 6.667) 9.235 1.860 ( 20.559 11.870 -6.234) 24.544 1.860 ( 20.559 11.870 6.234) 24.544 3.595 ( -15.309 -8.838 -7.023) 19.021 3.595 ( -15.309 -8.838 7.023) 19.021 6.244 ( 6.834 3.946 -0.751) 7.927 6.244 ( 6.834 3.946 0.751) 7.927 7.124 ( 55.674 32.144 -20.009) 67.329 7.124 ( 55.674 32.144 20.009) 67.329 9.637 ( -18.530 -10.698 -1.170) 21.429 9.637 ( -18.530 -10.698 1.170) 21.429 9.847 ( -3.718 -2.147 -0.756) 4.359 9.847 ( -3.718 -2.147 0.756) 4.359 12.898 ( -16.199 -9.353 -4.956) 19.351 12.898 ( -16.199 -9.353 4.956) 19.351 13.245 ( 5.369 3.100 -7.251) 9.539 13.245 ( 5.369 3.100 7.251) 9.539 ======================= Grid point 546 (63/90) ======================= q-point: ( 0.12 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 14.532 8.390 -7.867) 18.533 1.241 ( 14.532 8.390 7.867) 18.533 1.373 ( 5.736 3.312 -21.602) 22.595 1.373 ( 5.736 3.312 21.602) 22.595 1.895 ( 11.845 6.838 -5.158) 14.617 1.895 ( 11.845 6.838 5.158) 14.617 1.924 ( 16.044 9.263 -12.375) 22.279 1.924 ( 16.044 9.263 12.375) 22.279 2.551 ( 35.596 20.551 -2.523) 41.180 2.551 ( 35.596 20.551 2.523) 41.180 3.392 ( -2.626 -1.516 -5.802) 6.547 3.392 ( -2.626 -1.516 5.802) 6.547 6.453 ( 10.794 6.232 -0.153) 12.464 6.453 ( 10.794 6.232 0.153) 12.464 7.970 ( 13.583 7.842 -2.045) 15.817 7.970 ( 13.583 7.842 2.045) 15.817 9.279 ( -8.098 -4.675 -17.735) 20.049 9.279 ( -8.098 -4.675 17.735) 20.049 9.734 ( -5.766 -3.329 -0.578) 6.683 9.734 ( -5.766 -3.329 0.578) 6.683 12.374 ( -27.446 -15.846 -8.999) 32.945 12.374 ( -27.446 -15.846 8.999) 32.945 13.423 ( 8.592 4.961 -14.262) 17.373 13.423 ( 8.592 4.961 14.262) 17.373 ======================= Grid point 548 (64/90) ======================= q-point: ( 0.19 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 4.489 2.592 -20.984) 21.615 1.479 ( 4.489 2.592 20.984) 21.615 1.512 ( 9.650 5.572 -3.785) 11.768 1.512 ( 9.650 5.572 3.785) 11.768 2.213 ( 15.197 8.774 -2.455) 17.719 2.213 ( 15.197 8.774 2.455) 17.719 2.284 ( 14.651 8.459 -2.679) 17.129 2.284 ( 14.651 8.459 2.679) 17.129 3.155 ( 10.583 6.110 -8.432) 14.847 3.155 ( 10.583 6.110 8.432) 14.847 3.632 ( 28.622 16.525 -1.940) 33.107 3.632 ( 28.622 16.525 1.940) 33.107 6.701 ( 10.229 5.906 -1.153) 11.868 6.701 ( 10.229 5.906 1.153) 11.868 7.880 ( -13.788 -7.961 -10.508) 19.076 7.880 ( -13.788 -7.961 10.508) 19.076 9.246 ( 0.488 0.282 -26.415) 26.421 9.246 ( 0.488 0.282 26.415) 26.421 9.605 ( -5.027 -2.902 -0.070) 5.805 9.605 ( -5.027 -2.902 0.070) 5.805 11.704 ( -30.449 -17.580 -10.567) 36.714 11.704 ( -30.449 -17.580 10.567) 36.714 13.607 ( 7.228 4.173 -13.770) 16.102 13.607 ( 7.228 4.173 13.770) 16.102 ======================= Grid point 550 (65/90) ======================= q-point: ( 0.25 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 4.801 2.772 -17.023) 17.903 1.586 ( 4.801 2.772 17.023) 17.903 1.701 ( 7.175 4.143 -1.409) 8.404 1.701 ( 7.175 4.143 1.409) 8.404 2.553 ( 14.111 8.147 -0.876) 16.318 2.553 ( 14.111 8.147 0.876) 16.318 2.570 ( 10.289 5.940 -4.642) 12.755 2.570 ( 10.289 5.940 4.642) 12.755 3.302 ( 5.778 3.336 -4.439) 8.013 3.302 ( 5.778 3.336 4.439) 8.013 4.373 ( 31.622 18.257 -1.333) 36.539 4.373 ( 31.622 18.257 1.333) 36.539 6.901 ( 7.296 4.212 -1.877) 8.632 6.901 ( 7.296 4.212 1.877) 8.632 7.569 ( -11.091 -6.403 -7.377) 14.779 7.569 ( -11.091 -6.403 7.377) 14.779 9.197 ( -4.799 -2.771 -24.193) 24.820 9.197 ( -4.799 -2.771 24.193) 24.820 9.516 ( -2.846 -1.643 -0.869) 3.399 9.516 ( -2.846 -1.643 0.869) 3.399 11.018 ( -29.000 -16.743 -11.356) 35.359 11.018 ( -29.000 -16.743 11.356) 35.359 13.739 ( 4.102 2.369 -10.305) 11.342 13.739 ( 4.102 2.369 10.305) 11.342 ======================= Grid point 552 (66/90) ======================= q-point: ( 0.31 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 4.083 2.358 -12.565) 13.421 1.689 ( 4.083 2.358 12.565) 13.421 1.846 ( 5.527 3.191 -0.343) 6.392 1.846 ( 5.527 3.191 0.343) 6.392 2.757 ( 6.268 3.619 -9.795) 12.179 2.757 ( 6.268 3.619 9.795) 12.179 2.844 ( 11.187 6.459 -0.269) 12.920 2.844 ( 11.187 6.459 0.269) 12.920 3.434 ( 5.370 3.100 -2.221) 6.586 3.434 ( 5.370 3.100 2.221) 6.586 5.002 ( 22.841 13.187 -0.264) 26.376 5.002 ( 22.841 13.187 0.264) 26.376 7.049 ( 6.244 3.605 -2.441) 7.612 7.049 ( 6.244 3.605 2.441) 7.612 7.437 ( 0.289 0.167 -5.896) 5.905 7.437 ( 0.289 0.167 5.896) 5.905 9.052 ( -7.362 -4.251 -20.071) 21.797 9.052 ( -7.362 -4.251 20.071) 21.797 9.462 ( -2.366 -1.366 -1.951) 3.357 9.462 ( -2.366 -1.366 1.951) 3.357 10.407 ( -24.156 -13.946 -10.957) 29.968 10.407 ( -24.156 -13.946 10.957) 29.968 13.789 ( 0.256 0.148 -7.642) 7.648 13.789 ( 0.256 0.148 7.642) 7.648 ======================= Grid point 554 (67/90) ======================= q-point: ( 0.38 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 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 2.923 1.688 -8.347) 9.004 1.769 ( 2.923 1.688 8.347) 9.004 1.953 ( 3.857 2.227 -0.385) 4.471 1.953 ( 3.857 2.227 0.385) 4.471 2.859 ( 2.656 1.533 -10.323) 10.769 2.859 ( 2.656 1.533 10.323) 10.769 3.059 ( 7.663 4.424 -0.081) 8.848 3.059 ( 7.663 4.424 0.081) 8.848 3.531 ( 3.027 1.747 -5.577) 6.581 3.531 ( 3.027 1.747 5.577) 6.581 5.409 ( 13.206 7.624 -1.315) 15.305 5.409 ( 13.206 7.624 1.315) 15.305 7.201 ( 7.107 4.103 -3.145) 8.789 7.201 ( 7.107 4.103 3.145) 8.789 7.577 ( 10.872 6.277 -8.283) 15.040 7.577 ( 10.872 6.277 8.283) 15.040 8.880 ( -7.409 -4.278 -11.253) 14.136 8.880 ( -7.409 -4.278 11.253) 14.136 9.393 ( -3.728 -2.153 -2.705) 5.084 9.393 ( -3.728 -2.153 2.705) 5.084 9.932 ( -17.198 -9.929 -7.376) 21.184 9.932 ( -17.198 -9.929 7.376) 21.184 13.759 ( -2.487 -1.436 -6.741) 7.327 13.759 ( -2.487 -1.436 6.741) 7.327 ======================= Grid point 556 (68/90) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 1.658 0.957 -6.303) 6.587 1.822 ( 1.658 0.957 6.303) 6.587 2.020 ( 1.996 1.153 -0.571) 2.375 2.020 ( 1.996 1.153 0.571) 2.375 2.885 ( 0.023 0.013 -8.336) 8.336 2.885 ( 0.023 0.013 8.336) 8.336 3.192 ( 3.899 2.251 -0.048) 4.502 3.192 ( 3.899 2.251 0.048) 4.502 3.578 ( 1.246 0.719 -5.760) 5.937 3.578 ( 1.246 0.719 5.760) 5.937 5.627 ( 6.301 3.638 -3.306) 7.991 5.627 ( 6.301 3.638 3.306) 7.991 7.356 ( 5.776 3.335 -3.931) 7.742 7.356 ( 5.776 3.335 3.931) 7.742 7.853 ( 11.237 6.488 -14.215) 19.247 7.853 ( 11.237 6.488 14.215) 19.247 8.728 ( -5.514 -3.183 -0.754) 6.412 8.728 ( -5.514 -3.183 0.754) 6.412 9.303 ( -3.657 -2.111 -2.956) 5.155 9.303 ( -3.657 -2.111 2.956) 5.155 9.629 ( -9.259 -5.346 -1.451) 10.789 9.629 ( -9.259 -5.346 1.451) 10.789 13.696 ( -2.515 -1.452 -6.939) 7.522 13.696 ( -2.515 -1.452 6.939) 7.522 ======================= Grid point 558 (69/90) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.000 0.000 -6.243) 6.243 1.842 ( 0.000 0.000 6.243) 6.243 2.043 ( 0.000 0.000 -0.620) 0.620 2.043 ( 0.000 0.000 0.620) 0.620 2.882 ( 0.000 0.000 -7.173) 7.173 2.882 ( 0.000 0.000 7.173) 7.173 3.236 ( 0.000 0.000 -0.050) 0.050 3.236 ( 0.000 0.000 0.050) 0.050 3.592 ( 0.000 0.000 -5.343) 5.343 3.592 ( 0.000 0.000 5.343) 5.343 5.700 ( 0.000 0.000 -4.259) 4.259 5.700 ( 0.000 0.000 4.259) 4.259 7.429 ( 0.000 0.000 -4.314) 4.314 7.429 ( 0.000 0.000 4.314) 4.314 7.999 ( 0.000 0.000 -18.850) 18.850 7.999 ( 0.000 0.000 18.850) 18.850 8.657 ( 0.000 0.000 -4.934) 4.934 8.657 ( -0.000 -0.000 4.934) 4.934 9.255 ( 0.000 0.000 -2.949) 2.949 9.255 ( 0.000 0.000 2.949) 2.949 9.520 ( 0.000 0.000 -2.543) 2.543 9.520 ( 0.000 0.000 2.543) 2.543 13.665 ( 0.000 0.000 -7.176) 7.176 13.665 ( 0.000 0.000 7.176) 7.176 ======================= Grid point 578 (70/90) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 9.566 16.568 -8.900) 21.100 1.159 ( 9.566 16.568 8.900) 21.100 1.329 ( 4.614 7.991 -19.636) 21.696 1.329 ( 4.614 7.991 19.636) 21.696 1.826 ( 8.605 14.905 -17.390) 24.467 1.826 ( 8.605 14.905 17.390) 24.467 1.838 ( 6.495 11.249 -5.807) 14.228 1.838 ( 6.495 11.249 5.807) 14.228 2.326 ( 19.467 33.717 -2.743) 39.030 2.326 ( 19.467 33.717 2.743) 39.030 3.417 ( -3.549 -6.148 -5.913) 9.239 3.417 ( -3.549 -6.148 5.913) 9.239 6.401 ( 6.615 11.458 -0.029) 13.231 6.401 ( 6.615 11.458 0.029) 13.231 7.843 ( 15.649 27.104 -9.396) 32.677 7.843 ( 15.649 27.104 9.396) 32.677 9.337 ( -8.416 -14.576 -10.689) 19.939 9.337 ( -8.416 -14.576 10.689) 19.939 9.771 ( -3.022 -5.235 -0.693) 6.084 9.771 ( -3.022 -5.235 0.693) 6.084 12.541 ( -14.549 -25.200 -8.210) 30.235 12.541 ( -14.549 -25.200 8.210) 30.235 13.366 ( 4.660 8.072 -13.214) 16.171 13.366 ( 4.660 8.072 13.214) 16.171 ======================= Grid point 580 (71/90) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 4.192 5.007 -17.664) 18.832 1.436 ( 4.192 5.007 17.664) 18.832 1.451 ( 7.044 9.692 -6.391) 13.579 1.451 ( 7.044 9.692 6.391) 13.579 2.124 ( 10.479 15.253 -3.232) 18.786 2.124 ( 10.479 15.253 3.232) 18.786 2.157 ( 12.046 13.874 -5.301) 19.123 2.157 ( 12.046 13.874 5.301) 19.123 3.009 ( 19.034 20.518 -5.751) 28.571 3.009 ( 19.034 20.518 5.751) 28.571 3.441 ( 10.463 10.801 -2.530) 15.250 3.441 ( 10.463 10.801 2.530) 15.250 6.663 ( 7.862 14.524 -1.120) 16.554 6.663 ( 7.862 14.524 1.120) 16.554 7.981 ( -7.112 -7.704 -9.806) 14.356 7.981 ( -7.112 -7.704 9.806) 14.356 9.201 ( 1.051 -3.106 -24.276) 24.496 9.201 ( 1.051 -3.106 24.276) 24.496 9.657 ( -4.356 -4.208 -0.910) 6.124 9.657 ( -4.356 -4.208 0.910) 6.124 11.963 ( -22.800 -24.619 -9.904) 34.986 11.963 ( -22.800 -24.619 9.904) 34.986 13.528 ( 6.087 5.018 -14.413) 16.430 13.528 ( 6.087 5.018 14.413) 16.430 ======================= Grid point 582 (72/90) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 4.179 3.323 -18.425) 19.183 1.537 ( 4.179 3.323 18.425) 19.183 1.660 ( 5.679 8.879 -2.299) 10.788 1.660 ( 5.679 8.879 2.299) 10.788 2.437 ( 10.452 9.666 -1.124) 14.281 2.437 ( 10.452 9.666 1.124) 14.281 2.499 ( 10.431 16.269 -0.678) 19.338 2.499 ( 10.431 16.269 0.678) 19.338 3.248 ( 4.692 4.122 -7.175) 9.513 3.248 ( 4.692 4.122 7.175) 9.513 4.052 ( 29.086 24.384 -1.730) 37.995 4.052 ( 29.086 24.384 1.730) 37.995 6.922 ( 4.076 15.856 -2.071) 16.502 6.922 ( 4.076 15.856 2.071) 16.502 7.682 ( -11.969 -11.216 -8.956) 18.689 7.682 ( -11.969 -11.216 8.956) 18.689 9.183 ( 0.443 -5.908 -22.510) 23.276 9.183 ( 0.443 -5.908 22.510) 23.276 9.549 ( -3.761 -3.233 -1.113) 5.083 9.549 ( -3.761 -3.233 1.113) 5.083 11.312 ( -25.914 -21.327 -10.764) 35.245 11.312 ( -25.914 -21.327 10.764) 35.245 13.660 ( 5.699 0.646 -11.457) 12.813 13.660 ( 5.699 0.646 11.457) 12.813 ======================= Grid point 584 (73/90) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 4.233 2.746 -14.172) 15.044 1.641 ( 4.233 2.746 14.172) 15.044 1.826 ( 3.909 8.290 -0.865) 9.206 1.826 ( 3.909 8.290 0.865) 9.206 2.664 ( 8.095 4.512 -7.582) 11.974 2.664 ( 8.095 4.512 7.582) 11.974 2.817 ( 7.164 16.968 -0.415) 18.423 2.817 ( 7.164 16.968 0.415) 18.423 3.372 ( 5.364 3.526 -0.984) 6.494 3.372 ( 5.364 3.526 0.984) 6.494 4.744 ( 25.093 18.863 -0.939) 31.406 4.744 ( 25.093 18.863 0.939) 31.406 7.110 ( 0.169 15.662 -2.430) 15.851 7.110 ( 0.169 15.662 2.430) 15.851 7.444 ( -4.694 -5.190 -5.706) 9.029 7.444 ( -4.694 -5.190 5.706) 9.029 9.092 ( -3.483 -6.741 -20.094) 21.479 9.092 ( -3.483 -6.741 20.094) 21.479 9.469 ( -1.786 -3.415 -0.999) 3.982 9.469 ( -1.786 -3.415 0.999) 3.982 10.684 ( -24.807 -16.618 -11.108) 31.858 10.684 ( -24.807 -16.618 11.108) 31.858 13.729 ( 3.960 -3.547 -8.215) 9.785 13.729 ( 3.960 -3.547 8.215) 9.785 ======================= Grid point 586 (74/90) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 3.480 1.871 -9.737) 10.508 1.730 ( 3.480 1.871 9.737) 10.508 1.957 ( 1.975 7.813 -0.397) 8.068 1.957 ( 1.975 7.813 0.397) 8.068 2.808 ( 4.982 1.808 -10.470) 11.735 2.808 ( 4.982 1.808 10.470) 11.735 3.073 ( 3.578 15.935 -0.228) 16.333 3.073 ( 3.578 15.935 0.228) 16.333 3.484 ( 4.242 1.854 -4.304) 6.321 3.484 ( 4.242 1.854 4.304) 6.321 5.252 ( 16.216 11.998 -0.138) 20.173 5.252 ( 16.216 11.998 0.138) 20.173 7.260 ( 0.391 14.901 -2.186) 15.066 7.260 ( 0.391 14.901 2.186) 15.066 7.449 ( 6.417 2.722 -5.185) 8.688 7.449 ( 6.417 2.722 5.185) 8.688 8.947 ( -5.840 -5.723 -14.663) 16.789 8.947 ( -5.840 -5.723 14.663) 16.789 9.404 ( -1.948 -4.392 -2.198) 5.283 9.404 ( -1.948 -4.392 2.198) 5.283 10.157 ( -20.217 -11.039 -9.620) 24.963 10.157 ( -20.217 -11.039 9.620) 24.963 13.727 ( 1.634 -6.166 -6.560) 9.150 13.727 ( 1.634 -6.166 6.560) 9.150 ======================= Grid point 588 (75/90) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 2.447 1.106 -6.453) 6.989 1.796 ( 2.447 1.106 6.453) 6.989 2.046 ( -0.053 6.979 -0.426) 6.992 2.046 ( -0.053 6.979 0.426) 6.992 2.870 ( 1.602 -0.258 -9.372) 9.512 2.870 ( 1.602 -0.258 9.372) 9.512 3.253 ( -0.236 14.671 -0.100) 14.673 3.253 ( -0.236 14.671 0.100) 14.673 3.550 ( 2.288 0.320 -5.751) 6.198 3.550 ( 2.288 0.320 5.751) 6.198 5.548 ( 8.522 6.397 -1.778) 10.803 5.548 ( 8.522 6.397 1.778) 10.803 7.419 ( 0.165 15.194 -2.915) 15.472 7.419 ( 0.165 15.194 2.915) 15.472 7.676 ( 13.588 4.872 -8.873) 16.944 7.676 ( 13.588 4.872 8.873) 16.944 8.795 ( -5.937 -3.691 -4.617) 8.377 8.795 ( -5.937 -3.691 4.617) 8.377 9.301 ( -3.301 -7.192 -2.276) 8.235 9.301 ( -3.301 -7.192 2.276) 8.235 9.791 ( -13.469 -4.165 -5.045) 14.974 9.791 ( -13.469 -4.165 5.045) 14.974 13.676 ( 0.318 -6.562 -6.350) 9.136 13.676 ( 0.318 -6.562 6.350) 9.136 ======================= Grid point 590 (76/90) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 1.028 0.272 -5.757) 5.855 1.833 ( 1.028 0.272 5.757) 5.855 2.092 ( -2.060 5.864 -0.432) 6.230 2.092 ( -2.060 5.864 0.432) 6.230 2.874 ( 0.248 -0.953 -7.455) 7.520 2.874 ( 0.248 -0.953 7.455) 7.520 3.350 ( -4.682 13.219 -0.247) 14.026 3.350 ( -4.682 13.219 0.247) 14.026 3.575 ( 1.101 -0.799 -5.151) 5.327 3.575 ( 1.101 -0.799 5.151) 5.327 5.686 ( 2.760 2.218 -3.269) 4.819 5.686 ( 2.760 2.218 3.269) 4.819 7.538 ( -3.282 12.764 -3.696) 13.687 7.538 ( -3.282 12.764 3.696) 13.687 7.918 ( 8.537 0.955 -14.527) 16.877 7.918 ( 8.537 0.955 14.527) 16.877 8.689 ( -3.663 -0.109 -3.690) 5.200 8.689 ( -3.663 -0.109 3.690) 5.200 9.182 ( 0.421 -9.075 -3.308) 9.669 9.182 ( 0.421 -9.075 3.308) 9.669 9.615 ( -6.650 2.895 -0.800) 7.297 9.615 ( -6.650 2.895 0.800) 7.297 13.627 ( 1.305 -5.228 -6.645) 8.555 13.627 ( 1.305 -5.228 6.645) 8.555 ======================= Grid point 612 (77/90) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 2.525 4.373 -18.950) 19.611 1.517 ( 2.525 4.373 18.950) 19.611 1.660 ( 5.866 10.160 -2.535) 12.002 1.660 ( 5.866 10.160 2.535) 12.002 2.390 ( 6.746 11.685 -0.677) 13.509 2.390 ( 6.746 11.685 0.677) 13.509 2.503 ( 11.246 19.479 -1.772) 22.562 2.503 ( 11.246 19.479 1.772) 22.562 3.227 ( 3.237 5.606 -8.178) 10.430 3.227 ( 3.237 5.606 8.178) 10.430 3.913 ( 18.411 31.889 -1.745) 36.863 3.913 ( 18.411 31.889 1.745) 36.863 6.982 ( 9.427 16.329 -2.530) 19.024 6.982 ( 9.427 16.329 2.530) 19.024 7.735 ( -8.426 -14.594 -9.834) 19.511 7.735 ( -8.426 -14.594 9.834) 19.511 9.134 ( -2.193 -3.798 -20.663) 21.123 9.134 ( -2.193 -3.798 20.663) 21.123 9.568 ( -2.839 -4.918 -2.079) 6.047 9.568 ( -2.839 -4.918 2.079) 6.047 11.436 ( -16.170 -28.007 -10.280) 33.934 11.436 ( -16.170 -28.007 10.280) 33.934 13.605 ( 1.498 2.595 -11.686) 12.065 13.605 ( 1.498 2.595 11.686) 12.065 ======================= Grid point 614 (78/90) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 3.227 3.717 -14.969) 15.757 1.607 ( 3.227 3.717 14.969) 15.757 1.851 ( 4.668 10.235 -1.319) 11.326 1.851 ( 4.668 10.235 1.319) 11.326 2.592 ( 6.301 6.585 -6.569) 11.234 2.592 ( 6.301 6.585 6.569) 11.234 2.878 ( 8.959 20.501 -0.788) 22.387 2.878 ( 8.959 20.501 0.788) 22.387 3.331 ( 3.703 4.241 -3.281) 6.517 3.331 ( 3.703 4.241 3.281) 6.517 4.555 ( 21.348 25.733 -1.443) 33.466 4.555 ( 21.348 25.733 1.443) 33.466 7.237 ( 1.886 9.700 -2.303) 10.146 7.237 ( 1.886 9.700 2.303) 10.146 7.508 ( -4.820 -0.908 -5.147) 7.110 7.508 ( -4.820 -0.908 5.147) 7.110 9.057 ( -1.180 -5.931 -16.884) 17.934 9.057 ( -1.180 -5.931 16.884) 17.934 9.467 ( -2.799 -4.888 -1.712) 5.887 9.467 ( -2.799 -4.888 1.712) 5.887 10.882 ( -19.205 -21.842 -10.550) 30.939 10.882 ( -19.205 -21.842 10.550) 30.939 13.630 ( 1.976 -3.376 -8.194) 9.080 13.630 ( 1.976 -3.376 8.194) 9.080 ======================= Grid point 616 (79/90) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 3.149 2.679 -10.618) 11.394 1.695 ( 3.149 2.679 10.618) 11.394 2.017 ( 2.476 10.681 -0.624) 10.982 2.017 ( 2.476 10.681 0.624) 10.982 2.739 ( 5.339 2.973 -10.289) 11.967 2.739 ( 5.339 2.973 10.289) 11.967 3.200 ( 4.416 20.665 -0.273) 21.133 3.200 ( 4.416 20.665 0.273) 21.133 3.434 ( 4.083 2.965 -2.546) 5.652 3.434 ( 4.083 2.965 2.546) 5.652 5.106 ( 17.131 17.508 -0.872) 24.511 5.106 ( 17.131 17.508 0.872) 24.511 7.246 ( 3.020 -4.228 -1.316) 5.360 7.246 ( 3.020 -4.228 1.316) 5.360 7.590 ( -2.509 20.610 -0.807) 20.777 7.590 ( -2.509 20.610 0.807) 20.777 8.965 ( -3.169 -5.664 -14.090) 15.513 8.965 ( -3.169 -5.664 14.090) 15.513 9.388 ( -1.410 -4.295 -1.976) 4.933 9.388 ( -1.410 -4.295 1.976) 4.933 10.370 ( -18.621 -15.065 -10.263) 26.058 10.370 ( -18.621 -15.065 10.263) 26.058 13.611 ( 2.425 -7.721 -5.901) 10.016 13.611 ( 2.425 -7.721 5.901) 10.016 ======================= Grid point 618 (80/90) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 2.584 1.744 -6.619) 7.317 1.766 ( 2.584 1.744 6.619) 7.317 2.142 ( -0.254 10.561 -0.280) 10.568 2.142 ( -0.254 10.561 0.280) 10.568 2.828 ( 3.119 0.258 -10.253) 10.720 2.828 ( 3.119 0.258 10.253) 10.720 3.412 ( 1.143 11.326 -1.478) 11.479 3.412 ( 1.143 11.326 1.478) 11.479 3.545 ( 1.580 10.874 -4.120) 11.735 3.545 ( 1.580 10.874 4.120) 11.735 5.470 ( 9.772 9.767 -0.050) 13.817 5.470 ( 9.772 9.767 0.050) 13.817 7.351 ( 12.242 -2.027 -2.578) 12.674 7.351 ( 12.242 -2.027 2.578) 12.674 7.757 ( -2.974 22.557 -0.698) 22.763 7.757 ( -2.974 22.557 0.698) 22.763 8.846 ( -4.392 -4.125 -7.700) 9.777 8.846 ( -4.392 -4.125 7.700) 9.777 9.302 ( -4.135 -5.312 -2.686) 7.248 9.302 ( -4.135 -5.312 2.686) 7.248 9.973 ( -13.947 -7.587 -8.187) 17.864 9.973 ( -13.947 -7.587 8.187) 17.864 13.567 ( 2.456 -9.223 -5.078) 10.811 13.567 ( 2.456 -9.223 5.078) 10.811 ======================= Grid point 620 (81/90) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 1.625 0.918 -4.699) 5.056 1.816 ( 1.625 0.918 4.699) 5.056 2.215 ( -2.832 9.716 -0.199) 10.122 2.215 ( -2.832 9.716 0.199) 10.122 2.855 ( 0.881 -1.102 -8.116) 8.238 2.855 ( 0.881 -1.102 8.116) 8.238 3.488 ( 2.142 0.414 -4.869) 5.335 3.488 ( 2.142 0.414 4.869) 5.335 3.674 ( -5.867 20.287 -1.252) 21.155 3.674 ( -5.867 20.287 1.252) 21.155 5.654 ( 4.440 3.998 -1.077) 6.071 5.654 ( 4.440 3.998 1.077) 6.071 7.560 ( 11.751 -1.390 -5.481) 13.040 7.560 ( 11.751 -1.390 5.481) 13.040 7.924 ( -1.772 17.958 -2.433) 18.209 7.924 ( -1.772 17.958 2.433) 18.209 8.760 ( -3.007 0.856 -1.304) 3.388 8.760 ( -3.007 0.856 1.304) 3.388 9.132 ( -6.427 -8.798 -1.167) 10.958 9.132 ( -6.427 -8.798 1.167) 10.958 9.755 ( -7.534 0.075 -4.930) 9.004 9.755 ( -7.534 0.075 4.930) 9.004 13.522 ( 2.732 -8.415 -5.068) 10.196 13.522 ( 2.732 -8.415 5.068) 10.196 ======================= Grid point 622 (82/90) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 0.042 -0.073 -4.705) 4.706 1.835 ( 0.042 -0.073 4.705) 4.706 2.239 ( -4.952 8.578 -0.311) 9.910 2.239 ( -4.952 8.578 0.311) 9.910 2.854 ( 0.587 -1.018 -6.913) 7.013 2.854 ( 0.587 -1.018 6.913) 7.013 3.508 ( 1.373 -2.378 -5.501) 6.149 3.508 ( 1.373 -2.378 5.501) 6.149 3.725 ( -11.703 20.269 -0.373) 23.408 3.725 ( -11.703 20.269 0.373) 23.408 5.711 ( -0.104 0.181 -1.680) 1.693 5.711 ( -0.104 0.181 1.680) 1.693 7.662 ( 2.333 -4.041 -7.518) 8.849 7.662 ( 2.333 -4.042 7.518) 8.849 8.007 ( -5.596 9.692 -4.156) 11.938 8.007 ( -5.596 9.692 4.156) 11.938 8.755 ( -4.133 7.159 -1.458) 8.394 8.755 ( -4.133 7.159 1.458) 8.394 9.001 ( 4.497 -7.789 -2.410) 9.312 9.001 ( 4.497 -7.789 2.410) 9.312 9.695 ( -2.630 4.555 -3.546) 6.344 9.695 ( -2.630 4.555 3.546) 6.344 13.503 ( 4.065 -7.041 -5.161) 9.630 13.503 ( 4.065 -7.041 5.161) 9.630 ======================= Grid point 648 (83/90) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 2.062 3.571 -10.927) 11.679 1.680 ( 2.062 3.571 10.927) 11.679 2.054 ( 5.773 10.000 -0.820) 11.576 2.054 ( 5.773 10.000 0.820) 11.576 2.704 ( 2.775 4.807 -10.168) 11.584 2.704 ( 2.775 4.807 10.168) 11.584 3.274 ( 10.449 18.098 -0.339) 20.900 3.274 ( 10.449 18.098 0.339) 20.900 3.413 ( 2.750 4.763 -1.856) 5.805 3.413 ( 2.750 4.763 1.856) 5.805 5.040 ( 13.068 22.634 -1.244) 26.165 5.040 ( 13.068 22.634 1.244) 26.165 7.193 ( -3.046 -5.276 -0.569) 6.119 7.193 ( -3.046 -5.276 0.569) 6.119 7.735 ( 8.637 14.960 -1.393) 17.330 7.735 ( 8.637 14.960 1.393) 17.330 8.960 ( -2.486 -4.307 -13.026) 13.943 8.960 ( -2.486 -4.307 13.026) 13.943 9.377 ( -2.085 -3.612 -0.312) 4.182 9.377 ( -2.085 -3.612 0.312) 4.182 10.461 ( -11.774 -20.394 -10.152) 25.644 10.461 ( -11.774 -20.394 10.152) 25.644 13.543 ( -2.848 -4.933 -5.434) 7.873 13.543 ( -2.848 -4.933 5.434) 7.873 ======================= Grid point 650 (84/90) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 2.079 2.512 -6.787) 7.530 1.746 ( 2.079 2.512 6.787) 7.530 2.234 ( 2.860 10.853 -0.654) 11.242 2.234 ( 2.860 10.853 0.654) 11.242 2.782 ( 2.687 1.412 -10.745) 11.166 2.782 ( 2.687 1.412 10.745) 11.166 3.422 ( 1.193 0.724 -2.662) 3.005 3.422 ( 1.193 0.724 2.662) 3.005 3.676 ( 7.077 22.193 -1.695) 23.356 3.676 ( 7.077 22.193 1.695) 23.356 5.417 ( 9.412 13.257 -0.909) 16.284 5.417 ( 9.412 13.257 0.909) 16.284 7.164 ( 5.004 -2.462 -0.881) 5.647 7.164 ( 5.004 -2.462 0.881) 5.647 7.983 ( 1.906 16.733 -1.851) 16.943 7.983 ( 1.906 16.733 1.851) 16.943 8.866 ( -3.267 -4.810 -9.366) 11.024 8.866 ( -3.267 -4.810 9.366) 11.024 9.326 ( -1.961 -1.434 -3.250) 4.057 9.326 ( -1.961 -1.434 3.250) 4.057 10.096 ( -11.199 -12.284 -8.949) 18.879 10.096 ( -11.199 -12.284 8.949) 18.879 13.452 ( -0.157 -7.719 -3.747) 8.582 13.452 ( -0.157 -7.719 3.747) 8.582 ======================= Grid point 652 (85/90) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 1.682 1.631 -3.675) 4.358 1.799 ( 1.682 1.631 3.675) 4.358 2.357 ( -1.049 10.673 -1.099) 10.781 2.357 ( -1.049 10.673 1.099) 10.781 2.823 ( 1.731 -0.426 -8.571) 8.754 2.823 ( 1.731 -0.426 8.571) 8.754 3.434 ( 1.613 -2.556 -4.752) 5.631 3.434 ( 1.613 -2.556 4.752) 5.631 3.979 ( -0.195 25.954 -0.809) 25.967 3.979 ( -0.195 25.954 0.809) 25.967 5.619 ( 4.438 4.682 -0.465) 6.468 5.619 ( 4.438 4.682 0.465) 6.468 7.306 ( 12.478 -1.480 -0.321) 12.569 7.306 ( 12.478 -1.480 0.321) 12.569 8.131 ( -1.874 12.890 -1.040) 13.067 8.131 ( -1.874 12.890 1.040) 13.067 8.778 ( -1.111 -3.512 -3.138) 4.839 8.778 ( -1.111 -3.512 3.138) 4.839 9.231 ( -8.483 -0.817 -3.983) 9.406 9.231 ( -8.483 -0.817 3.983) 9.406 9.864 ( -6.696 -3.090 -6.963) 10.142 9.864 ( -6.696 -3.090 6.963) 10.142 13.391 ( 2.131 -8.032 -2.883) 8.796 13.391 ( 2.131 -8.032 2.883) 8.796 ======================= Grid point 654 (86/90) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 0.643 0.707 -3.130) 3.273 1.832 ( 0.643 0.707 3.130) 3.273 2.411 ( -4.042 9.399 -1.916) 10.410 2.411 ( -4.042 9.399 1.916) 10.410 2.838 ( 0.476 -0.213 -6.072) 6.095 2.838 ( 0.476 -0.213 6.072) 6.095 3.434 ( 2.488 -4.304 -5.269) 7.244 3.434 ( 2.488 -4.304 5.269) 7.244 4.158 ( -9.715 26.437 -0.351) 28.168 4.158 ( -9.715 26.437 0.351) 28.168 5.688 ( 2.297 -1.131 -0.011) 2.561 5.688 ( 2.297 -1.131 0.011) 2.561 7.488 ( 9.713 -4.406 -2.210) 10.892 7.488 ( 9.713 -4.406 2.210) 10.892 8.171 ( -3.356 5.687 -2.060) 6.917 8.171 ( -3.356 5.687 2.060) 6.917 8.786 ( 4.955 -2.784 -2.405) 6.171 8.786 ( 4.955 -2.784 2.405) 6.171 9.057 ( -11.894 5.198 -2.543) 13.227 9.057 ( -11.894 5.198 2.543) 13.227 9.784 ( -3.463 2.802 -6.134) 7.581 9.784 ( -3.463 2.802 6.134) 7.581 13.364 ( 3.420 -7.194 -2.504) 8.350 13.364 ( 3.420 -7.194 2.504) 8.350 ======================= Grid point 682 (87/90) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 1.246 2.159 -3.242) 4.090 1.793 ( 1.246 2.159 3.242) 4.090 2.426 ( 4.668 8.085 -1.754) 9.499 2.426 ( 4.668 8.085 1.754) 9.499 2.802 ( 0.567 0.982 -8.703) 8.776 2.802 ( 0.567 0.982 8.703) 8.776 3.404 ( -1.095 -1.897 -4.405) 4.919 3.404 ( -1.095 -1.897 4.405) 4.919 4.121 ( 12.601 21.826 -0.740) 25.214 4.121 ( 12.601 21.826 0.740) 25.214 5.603 ( 2.939 5.090 -0.699) 5.919 5.603 ( 2.939 5.090 0.699) 5.919 7.181 ( 2.577 4.464 -3.285) 6.112 7.181 ( 2.577 4.464 3.285) 6.112 8.213 ( 3.701 6.411 -2.534) 7.825 8.213 ( 3.701 6.411 2.534) 7.825 8.764 ( -3.013 -5.218 -5.337) 8.049 8.764 ( -3.013 -5.218 5.337) 8.049 9.314 ( -0.585 -1.013 -4.619) 4.765 9.314 ( -0.585 -1.013 4.619) 4.765 9.910 ( -3.419 -5.922 -6.170) 9.210 9.910 ( -3.419 -5.922 6.170) 9.210 13.327 ( -2.721 -4.714 -1.708) 5.705 13.327 ( -2.721 -4.714 1.708) 5.705 ======================= Grid point 684 (88/90) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 0.855 1.270 -1.312) 2.017 1.828 ( 0.855 1.270 1.312) 2.017 2.534 ( -0.464 6.392 -4.403) 7.776 2.534 ( -0.464 6.392 4.403) 7.776 2.834 ( 1.252 2.189 -4.430) 5.097 2.834 ( 1.252 2.189 4.430) 5.097 3.362 ( 0.160 -4.413 -5.029) 6.693 3.362 ( 0.160 -4.413 5.029) 6.693 4.502 ( 2.782 26.162 -0.345) 26.312 4.502 ( 2.782 26.162 0.345) 26.312 5.624 ( 0.531 -4.729 -0.420) 4.777 5.624 ( 0.531 -4.729 0.421) 4.777 7.319 ( 7.584 2.928 -3.697) 8.931 7.319 ( 7.584 2.928 3.697) 8.931 8.246 ( -2.391 -0.080 -2.597) 3.531 8.246 ( -2.391 -0.080 2.597) 3.531 8.688 ( 0.596 -5.099 -1.493) 5.347 8.688 ( 0.596 -5.099 1.493) 5.347 9.265 ( -5.306 2.803 -5.233) 7.962 9.265 ( -5.306 2.803 5.233) 7.962 9.858 ( -1.598 2.108 -4.068) 4.852 9.858 ( -1.598 2.108 4.068) 4.852 13.265 ( 0.673 -4.534 -0.015) 4.584 13.265 ( 0.673 -4.534 0.015) 4.584 ======================= Grid point 686 (89/90) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -0.221 0.384 -1.600) 1.660 1.843 ( -0.221 0.384 1.600) 1.660 2.557 ( -2.743 4.751 -5.710) 7.918 2.557 ( -2.743 4.751 5.710) 7.918 2.862 ( -1.570 2.720 -2.284) 3.884 2.862 ( -1.570 2.720 2.284) 3.884 3.338 ( 2.826 -4.894 -5.234) 7.703 3.338 ( 2.826 -4.894 5.234) 7.703 4.670 ( -13.834 23.962 -0.182) 27.669 4.670 ( -13.834 23.962 0.182) 27.669 5.590 ( 5.052 -8.751 -0.286) 10.109 5.590 ( 5.052 -8.751 0.286) 10.109 7.417 ( 1.396 -2.418 -3.007) 4.103 7.417 ( 1.396 -2.418 3.007) 4.103 8.205 ( 0.215 -0.372 -2.873) 2.905 8.205 ( 0.215 -0.372 2.873) 2.905 8.673 ( 3.324 -5.758 -1.231) 6.762 8.673 ( 3.324 -5.758 1.231) 6.762 9.228 ( -4.384 7.594 -5.270) 10.230 9.228 ( -4.384 7.594 5.270) 10.230 9.859 ( -2.424 4.199 -4.702) 6.754 9.859 ( -2.424 4.199 4.702) 6.754 13.250 ( 2.349 -4.068 -0.673) 4.746 13.250 ( 2.349 -4.068 0.673) 4.746 ======================= Grid point 718 (90/90) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 0.289 0.500 -0.171) 0.603 1.847 ( 0.289 0.500 0.171) 0.603 2.599 ( 0.563 0.975 -7.890) 7.970 2.599 ( 0.563 0.975 7.890) 7.970 2.905 ( 1.989 3.446 -0.520) 4.013 2.905 ( 1.989 3.446 0.520) 4.013 3.278 ( -1.815 -3.143 -5.360) 6.473 3.278 ( -1.815 -3.143 5.360) 6.473 4.978 ( 11.701 20.266 -0.115) 23.402 4.978 ( 11.701 20.266 0.115) 23.402 5.436 ( -7.440 -12.886 -0.130) 14.880 5.436 ( -7.440 -12.886 0.130) 14.880 7.395 ( 1.863 3.228 -5.684) 6.797 7.395 ( 1.864 3.228 5.684) 6.797 8.198 ( -1.610 -2.789 -1.667) 3.626 8.198 ( -1.610 -2.789 1.667) 3.626 8.611 ( -1.246 -2.159 -0.316) 2.513 8.611 ( -1.246 -2.159 0.316) 2.513 9.302 ( 0.477 0.826 -2.672) 2.837 9.302 ( 0.477 0.826 2.672) 2.837 9.909 ( 1.137 1.969 -0.090) 2.276 9.909 ( 1.137 1.969 0.090) 2.276 13.209 ( -0.750 -1.299 -2.227) 2.685 13.209 ( -0.750 -1.299 2.227) 2.685 =================== 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 3/24576 10.0 624.302 624.302 409.274 0.000 0.000 0.000 3/24576 20.0 153.807 153.807 123.033 0.000 0.000 0.000 3/24576 30.0 78.552 78.552 57.434 0.000 0.000 0.000 3/24576 40.0 58.323 58.323 37.600 0.000 0.000 0.000 3/24576 50.0 47.201 47.201 28.292 0.000 0.000 0.000 3/24576 60.0 38.964 38.964 22.695 0.000 0.000 0.000 3/24576 70.0 32.545 32.545 18.876 -0.000 0.000 0.000 3/24576 80.0 27.558 27.558 16.093 -0.000 0.000 0.000 3/24576 90.0 23.688 23.688 13.986 -0.000 0.000 0.000 3/24576 100.0 20.663 20.663 12.345 -0.000 0.000 0.000 3/24576 110.0 18.269 18.269 11.038 -0.000 0.000 0.000 3/24576 120.0 16.346 16.346 9.977 -0.000 0.000 0.000 3/24576 130.0 14.777 14.777 9.101 -0.000 0.000 0.000 3/24576 140.0 13.479 13.479 8.367 -0.000 0.000 0.000 3/24576 150.0 12.389 12.389 7.743 -0.000 0.000 0.000 3/24576 160.0 11.464 11.464 7.207 -0.000 0.000 0.000 3/24576 170.0 10.669 10.669 6.742 -0.000 0.000 0.000 3/24576 180.0 9.979 9.979 6.334 -0.000 0.000 0.000 3/24576 190.0 9.375 9.375 5.973 -0.000 0.000 0.000 3/24576 200.0 8.841 8.841 5.653 -0.000 0.000 0.000 3/24576 210.0 8.366 8.366 5.365 -0.000 0.000 0.000 3/24576 220.0 7.942 7.942 5.106 -0.000 0.000 0.000 3/24576 230.0 7.559 7.559 4.872 -0.000 0.000 0.000 3/24576 240.0 7.212 7.212 4.658 -0.000 0.000 0.000 3/24576 250.0 6.897 6.897 4.463 0.000 0.000 0.000 3/24576 260.0 6.609 6.609 4.284 0.000 0.000 0.000 3/24576 270.0 6.345 6.345 4.118 0.000 0.000 0.000 3/24576 280.0 6.101 6.101 3.966 0.000 0.000 0.000 3/24576 290.0 5.876 5.876 3.824 0.000 0.000 0.000 3/24576 300.0 5.667 5.667 3.692 0.000 0.000 0.000 3/24576 310.0 5.473 5.473 3.570 0.000 0.000 0.000 3/24576 320.0 5.292 5.292 3.455 0.000 0.000 0.000 3/24576 330.0 5.123 5.123 3.347 0.000 0.000 0.000 3/24576 340.0 4.965 4.965 3.247 0.000 0.000 0.000 3/24576 350.0 4.816 4.816 3.152 0.000 0.000 0.000 3/24576 360.0 4.677 4.677 3.062 0.000 0.000 0.000 3/24576 370.0 4.545 4.545 2.978 0.000 0.000 0.000 3/24576 380.0 4.420 4.420 2.898 0.000 0.000 0.000 3/24576 390.0 4.303 4.303 2.822 0.000 0.000 0.000 3/24576 400.0 4.191 4.191 2.750 0.000 0.000 0.000 3/24576 410.0 4.085 4.085 2.682 0.000 0.000 0.000 3/24576 420.0 3.985 3.985 2.617 0.000 0.000 0.000 3/24576 430.0 3.889 3.889 2.555 0.000 0.000 0.000 3/24576 440.0 3.798 3.798 2.497 0.000 0.000 0.000 3/24576 450.0 3.712 3.712 2.440 0.000 0.000 0.000 3/24576 460.0 3.629 3.629 2.387 0.000 0.000 0.000 3/24576 470.0 3.550 3.550 2.335 0.000 0.000 0.000 3/24576 480.0 3.474 3.474 2.286 0.000 0.000 0.000 3/24576 490.0 3.401 3.401 2.239 0.000 0.000 0.000 3/24576 500.0 3.332 3.332 2.194 0.000 0.000 0.000 3/24576 510.0 3.265 3.265 2.150 0.000 0.000 0.000 3/24576 520.0 3.201 3.201 2.108 0.000 0.000 0.000 3/24576 530.0 3.139 3.139 2.068 0.000 0.000 0.000 3/24576 540.0 3.080 3.080 2.030 0.000 0.000 0.000 3/24576 550.0 3.023 3.023 1.993 0.000 0.000 0.000 3/24576 560.0 2.968 2.968 1.957 0.000 0.000 0.000 3/24576 570.0 2.915 2.915 1.922 0.000 0.000 0.000 3/24576 580.0 2.864 2.864 1.889 0.000 0.000 0.000 3/24576 590.0 2.815 2.815 1.856 0.000 0.000 0.000 3/24576 600.0 2.767 2.767 1.825 0.000 0.000 0.000 3/24576 610.0 2.721 2.721 1.795 0.000 0.000 0.000 3/24576 620.0 2.676 2.676 1.766 0.000 0.000 0.000 3/24576 630.0 2.633 2.633 1.738 0.000 0.000 0.000 3/24576 640.0 2.592 2.592 1.711 0.000 0.000 0.000 3/24576 650.0 2.551 2.551 1.684 0.000 0.000 0.000 3/24576 660.0 2.512 2.512 1.658 0.000 0.000 0.000 3/24576 670.0 2.474 2.474 1.634 0.000 0.000 0.000 3/24576 680.0 2.437 2.437 1.609 0.000 0.000 0.000 3/24576 690.0 2.402 2.402 1.586 0.000 0.000 0.000 3/24576 700.0 2.367 2.367 1.563 0.000 0.000 0.000 3/24576 710.0 2.333 2.333 1.541 0.000 0.000 0.000 3/24576 720.0 2.301 2.301 1.520 0.000 0.000 0.000 3/24576 730.0 2.269 2.269 1.499 0.000 0.000 0.000 3/24576 740.0 2.238 2.238 1.478 0.000 0.000 0.000 3/24576 750.0 2.208 2.208 1.459 0.000 0.000 0.000 3/24576 760.0 2.178 2.178 1.439 0.000 0.000 0.000 3/24576 770.0 2.150 2.150 1.421 0.000 0.000 0.000 3/24576 780.0 2.122 2.122 1.402 0.000 0.000 0.000 3/24576 790.0 2.095 2.095 1.385 0.000 0.000 0.000 3/24576 800.0 2.069 2.069 1.367 0.000 0.000 0.000 3/24576 810.0 2.043 2.043 1.350 0.000 0.000 0.000 3/24576 820.0 2.018 2.018 1.334 0.000 0.000 0.000 3/24576 830.0 1.993 1.993 1.318 0.000 0.000 0.000 3/24576 840.0 1.969 1.969 1.302 0.000 0.000 0.000 3/24576 850.0 1.946 1.946 1.287 0.000 0.000 0.000 3/24576 860.0 1.923 1.923 1.272 0.000 0.000 0.000 3/24576 870.0 1.901 1.901 1.257 0.000 0.000 0.000 3/24576 880.0 1.879 1.879 1.243 0.000 0.000 0.000 3/24576 890.0 1.858 1.858 1.229 0.000 0.000 0.000 3/24576 900.0 1.837 1.837 1.215 0.000 0.000 0.000 3/24576 910.0 1.817 1.817 1.202 0.000 0.000 0.000 3/24576 920.0 1.797 1.797 1.188 0.000 0.000 0.000 3/24576 930.0 1.778 1.778 1.176 0.000 0.000 0.000 3/24576 940.0 1.759 1.759 1.163 0.000 0.000 0.000 3/24576 950.0 1.740 1.740 1.151 0.000 0.000 0.000 3/24576 960.0 1.722 1.722 1.139 0.000 0.000 0.000 3/24576 970.0 1.704 1.704 1.127 0.000 0.000 0.000 3/24576 980.0 1.687 1.687 1.116 0.000 0.000 0.000 3/24576 990.0 1.669 1.669 1.104 0.000 0.000 0.000 3/24576 1000.0 1.653 1.653 1.093 0.000 0.000 0.000 3/24576 Thermal conductivity related properties were written into "kappa-m16164.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:55:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|