----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:18:04]------------------------- 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 3.506700619832579 0.000000000000000 0.000000000000000 b -1.753350309916290 3.036891820241651 0.000000000000000 c 0.000000000000000 0.000000000000000 11.269942479999999 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.40992674307850 15.999 2 O 0.66666666666667 0.33333333333333 0.90992674307850 15.999 3 O 0.33333333333333 0.66666666666667 0.09007325692150 15.999 4 O 0.66666666666667 0.33333333333333 0.59007325692150 15.999 *5 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 6 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 *7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.506700619832579 0.000000000000000 0.000000000000000 b -1.753350309916290 3.036891820241651 0.000000000000000 c 0.000000000000000 0.000000000000000 11.269942479999999 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.40992674307850 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.90992674307850 15.999 > 2 3 O 0.33333333333333 0.66666666666667 0.09007325692150 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.59007325692150 15.999 > 4 *5 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 5 6 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 6 *7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 7 8 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.026802479330316 0.000000000000000 0.000000000000000 b -7.013401239665160 12.147567280966603 0.000000000000000 c 0.000000000000000 0.000000000000000 11.269942479999999 Atomic positions (fractional): *1 O 0.08333333333333 0.16666666666667 0.40992674307850 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.40992674307850 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.40992674307850 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.40992674307850 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.40992674307850 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.40992674307850 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.40992674307850 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.40992674307850 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.40992674307850 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.40992674307850 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.40992674307850 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.40992674307850 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.40992674307850 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.40992674307850 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.40992674307850 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.40992674307850 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.90992674307850 15.999 > 2 18 O 0.41666666666667 0.08333333333333 0.90992674307850 15.999 > 2 19 O 0.66666666666667 0.08333333333333 0.90992674307850 15.999 > 2 20 O 0.91666666666667 0.08333333333333 0.90992674307850 15.999 > 2 21 O 0.16666666666667 0.33333333333333 0.90992674307850 15.999 > 2 22 O 0.41666666666667 0.33333333333333 0.90992674307850 15.999 > 2 23 O 0.66666666666667 0.33333333333333 0.90992674307850 15.999 > 2 24 O 0.91666666666667 0.33333333333333 0.90992674307850 15.999 > 2 25 O 0.16666666666667 0.58333333333333 0.90992674307850 15.999 > 2 26 O 0.41666666666667 0.58333333333333 0.90992674307850 15.999 > 2 27 O 0.66666666666667 0.58333333333333 0.90992674307850 15.999 > 2 28 O 0.91666666666667 0.58333333333333 0.90992674307850 15.999 > 2 29 O 0.16666666666667 0.83333333333333 0.90992674307850 15.999 > 2 30 O 0.41666666666667 0.83333333333333 0.90992674307850 15.999 > 2 31 O 0.66666666666667 0.83333333333333 0.90992674307850 15.999 > 2 32 O 0.91666666666667 0.83333333333333 0.90992674307850 15.999 > 2 33 O 0.08333333333333 0.16666666666667 0.09007325692150 15.999 > 3 34 O 0.33333333333333 0.16666666666667 0.09007325692150 15.999 > 3 35 O 0.58333333333333 0.16666666666667 0.09007325692150 15.999 > 3 36 O 0.83333333333333 0.16666666666667 0.09007325692150 15.999 > 3 37 O 0.08333333333333 0.41666666666667 0.09007325692150 15.999 > 3 38 O 0.33333333333333 0.41666666666667 0.09007325692150 15.999 > 3 39 O 0.58333333333333 0.41666666666667 0.09007325692150 15.999 > 3 40 O 0.83333333333333 0.41666666666667 0.09007325692150 15.999 > 3 41 O 0.08333333333333 0.66666666666667 0.09007325692150 15.999 > 3 42 O 0.33333333333333 0.66666666666667 0.09007325692150 15.999 > 3 43 O 0.58333333333333 0.66666666666667 0.09007325692150 15.999 > 3 44 O 0.83333333333333 0.66666666666667 0.09007325692150 15.999 > 3 45 O 0.08333333333333 0.91666666666667 0.09007325692150 15.999 > 3 46 O 0.33333333333333 0.91666666666667 0.09007325692150 15.999 > 3 47 O 0.58333333333333 0.91666666666667 0.09007325692150 15.999 > 3 48 O 0.83333333333333 0.91666666666667 0.09007325692150 15.999 > 3 49 O 0.16666666666667 0.08333333333333 0.59007325692150 15.999 > 4 50 O 0.41666666666667 0.08333333333333 0.59007325692150 15.999 > 4 51 O 0.66666666666667 0.08333333333333 0.59007325692150 15.999 > 4 52 O 0.91666666666667 0.08333333333333 0.59007325692150 15.999 > 4 53 O 0.16666666666667 0.33333333333333 0.59007325692150 15.999 > 4 54 O 0.41666666666667 0.33333333333333 0.59007325692150 15.999 > 4 55 O 0.66666666666667 0.33333333333333 0.59007325692150 15.999 > 4 56 O 0.91666666666667 0.33333333333333 0.59007325692150 15.999 > 4 57 O 0.16666666666667 0.58333333333333 0.59007325692150 15.999 > 4 58 O 0.41666666666667 0.58333333333333 0.59007325692150 15.999 > 4 59 O 0.66666666666667 0.58333333333333 0.59007325692150 15.999 > 4 60 O 0.91666666666667 0.58333333333333 0.59007325692150 15.999 > 4 61 O 0.16666666666667 0.83333333333333 0.59007325692150 15.999 > 4 62 O 0.41666666666667 0.83333333333333 0.59007325692150 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.59007325692150 15.999 > 4 64 O 0.91666666666667 0.83333333333333 0.59007325692150 15.999 > 4 *65 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 5 66 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 5 67 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 5 68 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 5 69 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 5 70 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 5 71 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 5 72 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 5 73 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 5 74 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 5 75 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 5 76 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 5 77 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 5 78 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 5 79 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 5 80 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 5 81 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 6 82 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 6 83 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 6 84 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 6 85 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 6 86 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 6 87 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 6 88 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 6 89 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 6 90 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 6 91 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 6 92 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 6 93 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 6 94 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 6 95 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 6 96 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 6 *97 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 7 98 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 7 99 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 7 100 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 7 101 Y 0.00000000000000 0.25000000000000 0.00000000000000 88.906 > 7 102 Y 0.25000000000000 0.25000000000000 0.00000000000000 88.906 > 7 103 Y 0.50000000000000 0.25000000000000 0.00000000000000 88.906 > 7 104 Y 0.75000000000000 0.25000000000000 0.00000000000000 88.906 > 7 105 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 7 106 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 7 107 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 7 108 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 7 109 Y 0.00000000000000 0.75000000000000 0.00000000000000 88.906 > 7 110 Y 0.25000000000000 0.75000000000000 0.00000000000000 88.906 > 7 111 Y 0.50000000000000 0.75000000000000 0.00000000000000 88.906 > 7 112 Y 0.75000000000000 0.75000000000000 0.00000000000000 88.906 > 7 113 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 8 114 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 8 115 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 8 116 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 8 117 Y 0.00000000000000 0.25000000000000 0.50000000000000 88.906 > 8 118 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 8 119 Y 0.50000000000000 0.25000000000000 0.50000000000000 88.906 > 8 120 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 8 121 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 8 122 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 8 123 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 8 124 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 8 125 Y 0.00000000000000 0.75000000000000 0.50000000000000 88.906 > 8 126 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 8 127 Y 0.50000000000000 0.75000000000000 0.50000000000000 88.906 > 8 128 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2602641 -0.0000000 0.0000000 0.0000000 5.2602641 0.0000000 0.0000000 0.0000000 4.6684541 -------------------------- Born effective charges -------------------------- 1 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 2 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 3 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 4 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 5 Cu -0.0269263 0.0000000 0.0000000 0.0000000 -0.0269263 0.0000000 0.0000000 0.0000000 1.3069529 6 Cu -0.0269263 0.0000000 0.0000000 0.0000000 -0.0269263 0.0000000 0.0000000 0.0000000 1.3069529 7 Y 4.2514441 -0.0000000 0.0000000 0.0000000 4.2514441 0.0000000 0.0000000 0.0000000 3.4138700 8 Y 4.2514441 -0.0000000 0.0000000 0.0000000 4.2514441 0.0000000 0.0000000 0.0000000 3.4138700 ---------------------------------------------------------------------------- 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: 198 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: 0.172 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.182 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:18:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:18:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.506700619832579 0.000000000000000 0.000000000000000 b -1.753350309916290 3.036891820241651 0.000000000000000 c 0.000000000000000 0.000000000000000 11.269942479999999 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.40992674307850 15.999 2 O 0.66666666666667 0.33333333333333 0.90992674307850 15.999 3 O 0.33333333333333 0.66666666666667 0.09007325692150 15.999 4 O 0.66666666666667 0.33333333333333 0.59007325692150 15.999 5 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 6 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.026802479330316 0.000000000000000 0.000000000000000 b -7.013401239665160 12.147567280966603 0.000000000000000 c 0.000000000000000 0.000000000000000 11.269942479999999 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.40992674307850 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.40992674307850 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.40992674307850 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.40992674307850 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.40992674307850 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.40992674307850 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.40992674307850 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.40992674307850 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.40992674307850 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.40992674307850 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.40992674307850 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.40992674307850 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.40992674307850 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.40992674307850 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.40992674307850 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.40992674307850 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.90992674307850 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.90992674307850 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.90992674307850 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.90992674307850 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.90992674307850 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.90992674307850 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.90992674307850 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.90992674307850 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.90992674307850 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.90992674307850 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.90992674307850 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.90992674307850 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.90992674307850 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.90992674307850 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.90992674307850 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.90992674307850 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.09007325692150 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.09007325692150 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.09007325692150 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.09007325692150 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.09007325692150 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.09007325692150 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.09007325692150 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.09007325692150 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.09007325692150 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.09007325692150 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.09007325692150 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.09007325692150 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.09007325692150 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.09007325692150 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.09007325692150 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.09007325692150 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.59007325692150 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.59007325692150 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.59007325692150 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.59007325692150 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.59007325692150 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.59007325692150 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.59007325692150 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.59007325692150 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.59007325692150 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.59007325692150 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.59007325692150 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.59007325692150 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.59007325692150 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.59007325692150 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.59007325692150 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.59007325692150 15.999 > 49 65 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 65 66 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 65 67 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 65 68 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 65 69 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 65 70 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 65 71 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 65 72 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 65 73 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 65 74 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 65 75 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 65 76 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 65 77 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 65 78 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 65 79 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 65 80 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 65 81 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 81 82 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 81 83 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 81 84 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 81 85 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 81 86 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 81 87 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 81 88 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 81 89 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 81 90 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 81 91 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 81 92 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 81 93 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 81 94 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 81 95 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 81 96 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 81 97 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 97 98 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 97 99 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 97 100 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 97 101 Y 0.00000000000000 0.25000000000000 0.00000000000000 88.906 > 97 102 Y 0.25000000000000 0.25000000000000 0.00000000000000 88.906 > 97 103 Y 0.50000000000000 0.25000000000000 0.00000000000000 88.906 > 97 104 Y 0.75000000000000 0.25000000000000 0.00000000000000 88.906 > 97 105 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 97 106 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 97 107 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 97 108 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 97 109 Y 0.00000000000000 0.75000000000000 0.00000000000000 88.906 > 97 110 Y 0.25000000000000 0.75000000000000 0.00000000000000 88.906 > 97 111 Y 0.50000000000000 0.75000000000000 0.00000000000000 88.906 > 97 112 Y 0.75000000000000 0.75000000000000 0.00000000000000 88.906 > 97 113 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 113 114 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 113 115 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 113 116 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 113 117 Y 0.00000000000000 0.25000000000000 0.50000000000000 88.906 > 113 118 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 113 119 Y 0.50000000000000 0.25000000000000 0.50000000000000 88.906 > 113 120 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 113 121 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 113 122 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 113 123 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 113 124 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 113 125 Y 0.00000000000000 0.75000000000000 0.50000000000000 88.906 > 113 126 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 113 127 Y 0.50000000000000 0.75000000000000 0.50000000000000 88.906 > 113 128 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2602641 -0.0000000 0.0000000 0.0000000 5.2602641 0.0000000 0.0000000 0.0000000 4.6684541 -------------------------- Born effective charges -------------------------- 1 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 2 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 3 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 4 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 5 Cu -0.0269263 0.0000000 0.0000000 0.0000000 -0.0269263 0.0000000 0.0000000 0.0000000 1.3069529 6 Cu -0.0269263 0.0000000 0.0000000 0.0000000 -0.0269263 0.0000000 0.0000000 0.0000000 1.3069529 7 Y 4.2514441 -0.0000000 0.0000000 0.0000000 4.2514441 0.0000000 0.0000000 0.0000000 3.4138700 8 Y 4.2514441 -0.0000000 0.0000000 0.0000000 4.2514441 0.0000000 0.0000000 0.0000000 3.4138700 ---------------------------------------------------------------------------- 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: 0.00000006 (yyy) 0.00000006 (yyy) 0.00000006 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:18:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:18:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.506700619832579 0.000000000000000 0.000000000000000 b -1.753350309916290 3.036891820241651 0.000000000000000 c 0.000000000000000 0.000000000000000 11.269942479999999 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.40992674307850 15.999 2 O 0.66666666666667 0.33333333333333 0.90992674307850 15.999 3 O 0.33333333333333 0.66666666666667 0.09007325692150 15.999 4 O 0.66666666666667 0.33333333333333 0.59007325692150 15.999 5 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 6 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.026802479330316 0.000000000000000 0.000000000000000 b -7.013401239665160 12.147567280966603 0.000000000000000 c 0.000000000000000 0.000000000000000 11.269942479999999 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.40992674307850 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.40992674307850 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.40992674307850 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.40992674307850 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.40992674307850 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.40992674307850 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.40992674307850 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.40992674307850 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.40992674307850 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.40992674307850 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.40992674307850 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.40992674307850 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.40992674307850 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.40992674307850 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.40992674307850 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.40992674307850 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.90992674307850 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.90992674307850 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.90992674307850 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.90992674307850 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.90992674307850 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.90992674307850 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.90992674307850 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.90992674307850 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.90992674307850 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.90992674307850 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.90992674307850 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.90992674307850 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.90992674307850 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.90992674307850 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.90992674307850 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.90992674307850 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.09007325692150 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.09007325692150 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.09007325692150 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.09007325692150 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.09007325692150 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.09007325692150 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.09007325692150 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.09007325692150 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.09007325692150 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.09007325692150 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.09007325692150 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.09007325692150 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.09007325692150 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.09007325692150 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.09007325692150 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.09007325692150 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.59007325692150 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.59007325692150 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.59007325692150 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.59007325692150 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.59007325692150 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.59007325692150 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.59007325692150 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.59007325692150 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.59007325692150 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.59007325692150 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.59007325692150 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.59007325692150 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.59007325692150 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.59007325692150 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.59007325692150 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.59007325692150 15.999 > 49 65 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 65 66 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 65 67 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 65 68 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 65 69 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 65 70 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 65 71 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 65 72 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 65 73 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 65 74 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 65 75 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 65 76 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 65 77 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 65 78 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 65 79 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 65 80 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 65 81 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 81 82 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 81 83 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 81 84 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 81 85 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 81 86 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 81 87 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 81 88 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 81 89 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 81 90 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 81 91 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 81 92 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 81 93 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 81 94 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 81 95 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 81 96 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 81 97 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 97 98 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 97 99 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 97 100 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 97 101 Y 0.00000000000000 0.25000000000000 0.00000000000000 88.906 > 97 102 Y 0.25000000000000 0.25000000000000 0.00000000000000 88.906 > 97 103 Y 0.50000000000000 0.25000000000000 0.00000000000000 88.906 > 97 104 Y 0.75000000000000 0.25000000000000 0.00000000000000 88.906 > 97 105 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 97 106 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 97 107 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 97 108 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 97 109 Y 0.00000000000000 0.75000000000000 0.00000000000000 88.906 > 97 110 Y 0.25000000000000 0.75000000000000 0.00000000000000 88.906 > 97 111 Y 0.50000000000000 0.75000000000000 0.00000000000000 88.906 > 97 112 Y 0.75000000000000 0.75000000000000 0.00000000000000 88.906 > 97 113 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 113 114 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 113 115 Y 0.50000000000000 0.00000000000000 0.50000000000000 88.906 > 113 116 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 113 117 Y 0.00000000000000 0.25000000000000 0.50000000000000 88.906 > 113 118 Y 0.25000000000000 0.25000000000000 0.50000000000000 88.906 > 113 119 Y 0.50000000000000 0.25000000000000 0.50000000000000 88.906 > 113 120 Y 0.75000000000000 0.25000000000000 0.50000000000000 88.906 > 113 121 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 113 122 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 113 123 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 113 124 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 113 125 Y 0.00000000000000 0.75000000000000 0.50000000000000 88.906 > 113 126 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 > 113 127 Y 0.50000000000000 0.75000000000000 0.50000000000000 88.906 > 113 128 Y 0.75000000000000 0.75000000000000 0.50000000000000 88.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2602641 -0.0000000 0.0000000 0.0000000 5.2602641 0.0000000 0.0000000 0.0000000 4.6684541 -------------------------- Born effective charges -------------------------- 1 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 2 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 3 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 4 O -2.1122589 0.0000000 0.0000000 0.0000000 -2.1122589 0.0000000 0.0000000 0.0000000 -2.3604114 5 Cu -0.0269263 0.0000000 0.0000000 0.0000000 -0.0269263 0.0000000 0.0000000 0.0000000 1.3069529 6 Cu -0.0269263 0.0000000 0.0000000 0.0000000 -0.0269263 0.0000000 0.0000000 0.0000000 1.3069529 7 Y 4.2514441 -0.0000000 0.0000000 0.0000000 4.2514441 0.0000000 0.0000000 0.0000000 3.4138700 8 Y 4.2514441 -0.0000000 0.0000000 0.0000000 4.2514441 0.0000000 0.0000000 0.0000000 3.4138700 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (yyy) 0.00000006 (yyy) 0.00000006 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.84, Number of G-points: 265, Lambda: 0.20 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 2.11e-04 2.11e-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 1.093 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 5.753 ( 0.000 0.000 0.000) 0.000 6.429 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 9.051 ( 0.000 0.000 0.000) 0.000 9.051 ( 0.000 0.000 0.000) 0.000 9.854 ( 0.000 0.000 0.000) 0.000 9.854 ( 0.000 0.000 0.000) 0.000 11.160 ( 0.000 0.000 0.000) 0.000 11.160 ( 0.000 0.000 0.000) 0.000 11.748 ( 0.000 0.000 0.000) 0.000 11.748 ( 0.000 0.000 0.000) 0.000 18.960 ( 0.000 0.000 0.000) 0.000 20.107 ( 0.000 0.000 0.000) 0.000 20.378 ( 0.000 0.000 0.000) 0.000 22.062 ( 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 2.11e-04 2.11e-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| 0.322 ( 13.611 7.859 0.000) 15.717 0.711 ( 29.032 16.762 0.000) 33.523 1.240 ( 48.485 27.993 0.000) 55.986 1.390 ( 21.861 12.621 0.000) 25.243 1.773 ( 45.172 26.080 0.000) 52.160 3.146 ( -4.593 -2.652 0.000) 5.304 3.188 ( -1.046 -0.604 0.000) 1.208 3.727 ( 0.844 0.487 0.000) 0.975 3.973 ( 6.192 3.575 0.000) 7.150 5.666 ( -7.334 -4.234 0.000) 8.468 6.416 ( -0.498 -0.287 0.000) 0.575 7.339 ( -5.147 -2.972 0.000) 5.944 9.083 ( 2.645 1.527 0.000) 3.055 9.529 ( 36.806 21.250 0.000) 42.500 9.884 ( 2.536 1.464 0.000) 2.928 11.104 ( -4.596 -2.653 0.000) 5.307 11.132 ( -2.301 -1.329 0.000) 2.657 11.695 ( -4.415 -2.549 0.000) 5.098 11.722 ( -2.094 -1.209 0.000) 2.418 14.227 ( 0.414 0.239 0.000) 0.478 18.981 ( 1.735 1.002 0.000) 2.004 19.902 ( -16.163 -9.332 0.000) 18.664 20.317 ( -5.054 -2.918 0.000) 5.835 21.972 ( -7.368 -4.254 0.000) 8.507 ======================= 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 2.11e-04 2.11e-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| 0.648 ( 13.796 7.965 0.000) 15.930 1.359 ( 25.125 14.506 0.000) 29.012 1.994 ( 27.130 15.664 0.000) 31.328 2.180 ( 27.837 16.072 0.000) 32.143 2.906 ( 47.202 27.252 0.000) 54.504 2.985 ( -8.814 -5.089 0.000) 10.177 3.152 ( -1.896 -1.094 0.000) 2.189 3.762 ( 2.243 1.295 0.000) 2.590 4.292 ( 22.878 13.209 0.000) 26.418 5.406 ( -14.413 -8.321 0.000) 16.643 6.437 ( 2.758 1.592 0.000) 3.184 7.162 ( -9.546 -5.511 0.000) 11.023 9.172 ( 4.698 2.713 0.000) 5.425 9.970 ( 4.490 2.592 0.000) 5.185 10.567 ( 43.145 24.910 0.000) 49.820 10.972 ( -2.951 -1.704 0.000) 3.408 11.056 ( -4.007 -2.313 0.000) 4.627 11.542 ( -8.270 -4.775 0.000) 9.549 11.652 ( -3.701 -2.137 0.000) 4.273 14.238 ( 0.456 0.263 0.000) 0.527 19.040 ( 3.172 1.831 0.000) 3.663 19.421 ( -22.368 -12.914 0.000) 25.828 20.144 ( -9.312 -5.376 0.000) 10.753 21.728 ( -12.751 -7.362 0.000) 14.723 ======================= 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 2.11e-04 2.11e-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| 0.975 ( 13.662 7.888 0.000) 15.776 1.889 ( 19.135 11.047 0.000) 22.095 2.535 ( 4.022 2.322 0.000) 4.644 2.628 ( 25.650 14.809 0.000) 29.618 2.733 ( -12.135 -7.006 0.000) 14.013 3.100 ( -2.454 -1.417 0.000) 2.833 3.841 ( 4.502 2.599 0.000) 5.198 3.931 ( 37.710 21.772 0.000) 43.544 4.926 ( -7.048 -4.069 0.000) 8.138 5.131 ( 26.648 15.385 0.000) 30.770 6.567 ( 8.009 4.624 0.000) 9.248 6.906 ( -10.795 -6.232 0.000) 12.465 9.298 ( 5.716 3.300 0.000) 6.600 10.087 ( 5.119 2.955 0.000) 5.910 10.691 ( -9.601 -5.543 0.000) 11.087 10.950 ( -4.755 -2.745 0.000) 5.490 11.312 ( -10.788 -6.229 0.000) 12.457 11.556 ( -4.192 -2.420 0.000) 4.840 11.726 ( 41.747 24.102 0.000) 48.205 14.245 ( 0.033 0.019 0.000) 0.038 18.918 ( -18.721 -10.809 0.000) 21.617 19.128 ( 4.137 2.388 0.000) 4.777 19.885 ( -12.217 -7.054 0.000) 14.108 21.386 ( -15.639 -9.029 0.000) 18.059 ======================= 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 2.11e-04 2.11e-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| 1.290 ( 12.692 7.328 0.000) 14.655 2.263 ( 12.395 7.157 0.000) 14.313 2.403 ( -14.147 -8.168 0.000) 16.335 2.501 ( -6.348 -3.665 0.000) 7.329 3.038 ( -2.720 -1.571 0.000) 3.141 3.196 ( 21.887 12.637 0.000) 25.273 3.978 ( 6.945 4.010 0.000) 8.019 4.416 ( -24.756 -14.293 0.000) 28.586 4.651 ( 22.565 13.028 0.000) 26.055 6.109 ( 43.145 24.910 0.000) 49.820 6.521 ( -12.701 -7.333 0.000) 14.666 6.989 ( 19.035 10.990 0.000) 21.979 9.438 ( 5.945 3.432 0.000) 6.864 10.204 ( 4.711 2.720 0.000) 5.440 10.452 ( -9.958 -5.749 0.000) 11.498 10.835 ( -4.863 -2.807 0.000) 5.615 11.049 ( -10.817 -6.245 0.000) 12.490 11.460 ( -3.812 -2.201 0.000) 4.402 12.586 ( 30.150 17.407 0.000) 34.814 14.234 ( -1.097 -0.633 0.000) 1.266 18.562 ( -11.060 -6.386 0.000) 12.771 19.233 ( 4.617 2.666 0.000) 5.331 19.576 ( -13.522 -7.807 0.000) 15.613 21.001 ( -16.481 -9.515 0.000) 19.030 ======================= 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 2.11e-04 2.11e-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| 1.568 ( 10.502 6.063 0.000) 12.127 2.051 ( -14.947 -8.629 0.000) 17.259 2.311 ( -9.124 -5.268 0.000) 10.535 2.489 ( 7.024 4.055 0.000) 8.111 2.973 ( -2.732 -1.578 0.000) 3.155 3.661 ( 17.182 9.920 0.000) 19.840 3.816 ( -24.973 -14.418 0.000) 28.836 4.158 ( 7.885 4.553 0.000) 9.105 5.030 ( 10.443 6.029 0.000) 12.059 6.200 ( -13.270 -7.661 0.000) 15.322 7.086 ( 38.188 22.048 0.000) 44.096 7.551 ( 26.146 15.095 0.000) 30.191 9.582 ( 6.293 3.634 0.000) 7.267 10.235 ( -8.001 -4.619 0.000) 9.239 10.315 ( 4.803 2.773 0.000) 5.546 10.716 ( -5.240 -3.025 0.000) 6.050 10.822 ( -7.816 -4.512 0.000) 9.025 11.370 ( -3.957 -2.285 0.000) 4.569 13.156 ( 18.074 10.435 0.000) 20.870 14.186 ( -2.991 -1.727 0.000) 3.454 18.386 ( -4.102 -2.368 0.000) 4.736 19.256 ( -13.177 -7.608 0.000) 15.215 19.345 ( 4.758 2.747 0.000) 5.494 20.616 ( -15.685 -9.056 0.000) 18.111 ======================= 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 2.11e-04 2.11e-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| 1.715 ( -12.844 -7.416 0.000) 14.831 1.780 ( 7.207 4.161 0.000) 8.322 2.094 ( -8.596 -4.963 0.000) 9.926 2.615 ( 3.914 2.260 0.000) 4.520 2.910 ( -2.511 -1.450 0.000) 2.900 3.265 ( -20.659 -11.928 0.000) 23.855 4.008 ( 11.893 6.867 0.000) 13.733 4.334 ( 6.581 3.799 0.000) 7.599 5.200 ( 4.749 2.742 0.000) 5.483 5.914 ( -10.399 -6.004 0.000) 12.008 7.885 ( 28.254 16.313 0.000) 32.625 8.149 ( 22.741 13.130 0.000) 26.259 9.741 ( 7.117 4.109 0.000) 8.218 10.082 ( -4.709 -2.719 0.000) 5.438 10.440 ( 5.784 3.340 0.000) 6.679 10.580 ( -6.250 -3.609 0.000) 7.217 10.694 ( -2.884 -1.665 0.000) 3.330 11.264 ( -5.047 -2.914 0.000) 5.828 13.465 ( 8.485 4.899 0.000) 9.798 14.093 ( -4.651 -2.685 0.000) 5.370 18.348 ( 0.439 0.253 0.000) 0.507 18.962 ( -11.264 -6.503 0.000) 13.006 19.458 ( 4.859 2.805 0.000) 5.610 20.267 ( -13.434 -7.756 0.000) 15.512 ======================= 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 2.11e-04 2.11e-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| 1.465 ( -7.688 -4.439 0.000) 8.878 1.908 ( 3.510 2.027 0.000) 4.054 1.925 ( -5.220 -3.014 0.000) 6.028 2.686 ( 2.210 1.276 0.000) 2.552 2.856 ( -1.910 -1.103 0.000) 2.205 2.869 ( -11.967 -6.909 0.000) 13.819 4.223 ( 6.109 3.527 0.000) 7.055 4.458 ( 3.665 2.116 0.000) 4.232 5.280 ( 2.203 1.272 0.000) 2.544 5.719 ( -5.843 -3.374 0.000) 6.747 8.399 ( 14.600 8.429 0.000) 16.858 8.578 ( 12.574 7.259 0.000) 14.519 9.915 ( 7.173 4.141 0.000) 8.282 10.012 ( -1.393 -0.804 0.000) 1.608 10.423 ( -6.673 -3.853 0.000) 7.706 10.582 ( 5.708 3.296 0.000) 6.592 10.675 ( 0.713 0.412 0.000) 0.824 11.136 ( -5.259 -3.036 0.000) 6.072 13.590 ( 2.641 1.525 0.000) 3.049 13.984 ( -3.963 -2.288 0.000) 4.576 18.389 ( 2.691 1.554 0.000) 3.107 18.731 ( -7.908 -4.565 0.000) 9.131 19.577 ( 5.138 2.966 0.000) 5.933 19.987 ( -9.906 -5.719 0.000) 11.439 ======================= 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 2.11e-04 2.11e-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| 1.370 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.503 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 0.000) 0.000 8.572 ( 0.000 0.000 0.000) 0.000 8.729 ( 0.000 0.000 0.000) 0.000 9.999 ( 0.000 0.000 0.000) 0.000 10.027 ( 0.000 0.000 0.000) 0.000 10.316 ( 0.000 0.000 0.000) 0.000 10.666 ( 0.000 0.000 0.000) 0.000 10.691 ( 0.000 0.000 0.000) 0.000 11.058 ( 0.000 0.000 0.000) 0.000 13.617 ( 0.000 0.000 0.000) 0.000 13.932 ( 0.000 0.000 0.000) 0.000 18.440 ( -0.000 -0.000 0.000) 0.000 18.619 ( 0.000 0.000 0.000) 0.000 19.671 ( 0.000 0.000 0.000) 0.000 19.836 ( -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 2.11e-04 2.11e-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| 0.560 ( 7.933 13.741 0.000) 15.866 1.219 ( 16.133 27.942 0.000) 32.265 1.845 ( 16.480 28.544 0.000) 32.960 1.971 ( 19.989 34.623 0.000) 39.979 2.587 ( 27.225 47.156 0.000) 54.451 3.037 ( -4.435 -7.681 0.000) 8.869 3.164 ( -1.025 -1.775 0.000) 2.049 3.751 ( 1.157 2.003 0.000) 2.313 4.161 ( 9.608 16.642 0.000) 19.216 5.491 ( -7.339 -12.712 0.000) 14.678 6.423 ( 0.916 1.586 0.000) 1.832 7.218 ( -5.018 -8.691 0.000) 10.035 9.149 ( 2.708 4.691 0.000) 5.416 9.944 ( 2.485 4.304 0.000) 4.970 10.279 ( 27.101 46.941 0.000) 54.203 10.996 ( -4.337 -7.512 0.000) 8.675 11.085 ( -1.760 -3.048 0.000) 3.520 11.591 ( -4.271 -7.398 0.000) 8.543 11.677 ( -1.772 -3.068 0.000) 3.543 14.232 ( 0.133 0.231 0.000) 0.267 19.021 ( 1.632 2.827 0.000) 3.265 19.562 ( -12.622 -21.862 0.000) 25.244 20.200 ( -4.794 -8.303 0.000) 9.588 21.806 ( -6.680 -11.570 0.000) 13.359 ======================= 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 2.11e-04 2.11e-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| 0.859 ( 10.424 11.974 0.000) 15.876 1.765 ( 14.908 22.325 0.000) 26.845 2.468 ( 8.842 9.647 0.000) 13.087 2.470 ( 18.940 28.640 0.000) 34.336 2.834 ( -8.374 -9.405 0.000) 12.593 3.117 ( -1.764 -2.371 0.000) 2.955 3.563 ( 32.649 34.039 0.000) 47.166 3.816 ( 2.743 4.275 0.000) 5.079 4.725 ( 26.481 28.738 0.000) 39.079 5.151 ( -13.167 -16.066 0.000) 20.772 6.505 ( 4.841 5.615 0.000) 7.414 6.992 ( -8.574 -10.806 0.000) 13.794 9.267 ( 3.933 6.260 0.000) 7.393 10.053 ( 3.809 5.444 0.000) 6.645 10.792 ( -8.339 -6.341 0.000) 10.476 10.984 ( -1.737 -2.800 0.000) 3.295 11.335 ( 33.935 35.930 0.000) 49.422 11.398 ( -7.648 -9.003 0.000) 11.813 11.600 ( -3.277 -2.804 0.000) 4.313 14.234 ( 0.276 -0.734 0.000) 0.784 19.085 ( -15.726 -18.218 0.000) 24.067 19.094 ( 2.911 3.352 0.000) 4.440 19.984 ( -8.595 -10.010 0.000) 13.194 21.514 ( -11.253 -13.054 0.000) 17.235 ======================= 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 2.11e-04 2.11e-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| 1.168 ( 11.031 10.527 0.000) 15.248 2.184 ( 9.898 15.618 0.000) 18.491 2.530 ( -6.599 -4.823 0.000) 8.173 2.564 ( -7.601 -7.114 0.000) 10.411 3.055 ( -2.022 -2.919 0.000) 3.551 3.076 ( 16.135 27.454 0.000) 31.844 3.939 ( 4.240 7.001 0.000) 8.185 4.377 ( 25.872 20.384 0.000) 32.937 4.659 ( -19.670 -16.490 0.000) 25.668 5.653 ( 38.002 29.968 0.000) 48.396 6.635 ( -6.948 -4.087 0.000) 8.062 6.811 ( 9.384 3.643 0.000) 10.066 9.408 ( 3.971 6.963 0.000) 8.016 10.180 ( 3.512 5.930 0.000) 6.891 10.557 ( -9.326 -7.424 0.000) 11.920 10.892 ( -4.171 -2.598 0.000) 4.914 11.148 ( -9.271 -9.286 0.000) 13.122 11.511 ( -3.818 -1.975 0.000) 4.298 12.251 ( 30.600 25.650 0.000) 39.929 14.225 ( 0.165 -1.970 0.000) 1.977 18.679 ( -11.783 -11.549 0.000) 16.499 19.190 ( 3.729 3.543 0.000) 5.143 19.699 ( -10.946 -10.804 0.000) 15.380 21.154 ( -13.584 -13.274 0.000) 18.992 ======================= 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 2.11e-04 2.11e-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| 1.459 ( 10.147 8.803 0.000) 13.433 2.212 ( -13.461 -10.063 0.000) 16.807 2.405 ( -6.315 -3.910 0.000) 7.428 2.454 ( 3.947 8.049 0.000) 8.964 2.987 ( -1.982 -3.450 0.000) 3.978 3.597 ( 11.585 25.496 0.000) 28.005 3.979 ( -10.565 -13.965 0.000) 17.511 4.242 ( -7.335 8.629 0.000) 11.326 4.886 ( 14.465 9.557 0.000) 17.337 6.338 ( -12.303 -10.011 0.000) 15.861 6.635 ( 38.568 25.501 0.000) 46.237 7.252 ( 23.345 14.113 0.000) 27.280 9.547 ( 3.874 6.533 0.000) 7.595 10.296 ( 2.797 5.784 0.000) 6.425 10.325 ( -8.479 -6.193 0.000) 10.500 10.789 ( -5.008 -1.558 0.000) 5.245 10.899 ( -8.160 -7.865 0.000) 11.333 11.426 ( -3.956 -1.229 0.000) 4.143 12.927 ( 21.607 15.177 0.000) 26.405 14.194 ( -0.828 -3.004 0.000) 3.116 18.436 ( -5.792 -5.461 0.000) 7.961 19.296 ( 4.138 3.445 0.000) 5.385 19.384 ( -11.676 -10.645 0.000) 15.800 20.771 ( -14.045 -12.558 0.000) 18.840 ======================= 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 2.11e-04 2.11e-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| 1.701 ( 7.824 6.586 0.000) 10.227 1.869 ( -13.413 -8.738 0.000) 16.008 2.203 ( -9.004 -4.863 0.000) 10.233 2.589 ( 2.993 4.365 0.000) 5.293 2.915 ( -1.698 -4.140 0.000) 4.475 3.475 ( -19.175 -17.354 0.000) 25.862 4.007 ( 6.334 22.957 0.000) 23.815 4.389 ( 0.475 17.646 0.000) 17.652 5.134 ( 6.770 4.153 0.000) 7.942 6.034 ( -10.886 -7.984 0.000) 13.500 7.509 ( 33.047 18.342 0.000) 37.796 7.844 ( 25.485 12.652 0.000) 28.453 9.682 ( 4.820 4.570 0.000) 6.642 10.142 ( -6.165 -3.304 0.000) 6.995 10.404 ( 3.433 4.775 0.000) 5.881 10.677 ( -6.327 -0.765 0.000) 6.373 10.718 ( -4.394 -4.684 0.000) 6.422 11.337 ( -4.908 -0.958 0.000) 5.000 13.343 ( 12.338 7.696 0.000) 14.541 14.130 ( -2.736 -3.333 0.000) 4.312 18.346 ( -0.890 -1.456 0.000) 1.707 19.077 ( -10.781 -9.560 0.000) 14.409 19.406 ( 4.364 3.182 0.000) 5.401 20.407 ( -12.907 -11.012 0.000) 16.966 ======================= 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 2.11e-04 2.11e-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| 1.576 ( -10.396 -5.857 0.000) 11.932 1.867 ( 4.572 4.109 0.000) 6.147 2.011 ( -7.530 -2.872 0.000) 8.059 2.662 ( 2.236 1.169 0.000) 2.523 2.834 ( -2.054 -6.490 0.000) 6.807 3.030 ( -13.287 -9.440 0.000) 16.299 4.291 ( 0.645 19.883 0.000) 19.893 4.558 ( -2.629 17.887 0.000) 18.079 5.248 ( 3.182 1.847 0.000) 3.679 5.801 ( -7.759 -4.476 0.000) 8.957 8.155 ( 22.600 9.518 0.000) 24.522 8.357 ( 19.597 6.571 0.000) 20.670 9.807 ( 6.641 -1.051 0.000) 6.724 10.051 ( -3.193 2.688 0.000) 4.174 10.514 ( 5.412 0.365 0.000) 5.424 10.547 ( -7.865 0.233 0.000) 7.869 10.656 ( -0.388 1.030 0.000) 1.101 11.229 ( -6.206 -0.504 0.000) 6.227 13.548 ( 5.027 3.383 0.000) 6.060 14.036 ( -4.084 -2.341 0.000) 4.707 18.357 ( 2.144 0.599 0.000) 2.226 18.814 ( -8.418 -7.693 0.000) 11.404 19.519 ( 4.758 2.962 0.000) 5.604 20.095 ( -10.404 -8.749 0.000) 13.594 ======================= 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 2.11e-04 2.11e-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| 1.402 ( -4.285 -1.630 0.000) 4.585 1.895 ( -3.569 0.168 0.000) 3.573 1.948 ( 1.175 1.837 0.000) 2.181 2.672 ( 0.271 -7.314 0.000) 7.319 2.720 ( -0.700 -0.904 0.000) 1.144 2.859 ( -2.562 -0.793 0.000) 2.682 4.436 ( -5.369 16.417 0.000) 17.273 4.652 ( -6.829 16.584 0.000) 17.935 5.297 ( 1.209 0.314 0.000) 1.249 5.674 ( -3.412 -0.475 0.000) 3.445 8.491 ( 9.201 0.379 0.000) 9.209 8.643 ( 8.816 -1.175 0.000) 8.894 9.875 ( 6.389 -8.225 0.000) 10.415 10.078 ( -1.380 7.601 0.000) 7.725 10.421 ( -6.947 3.142 0.000) 7.625 10.585 ( 5.964 -6.649 0.000) 8.932 10.700 ( -0.346 5.600 0.000) 5.611 11.126 ( -4.979 1.702 0.000) 5.262 13.619 ( 0.760 1.471 0.000) 1.656 13.958 ( -2.656 0.102 0.000) 2.658 18.417 ( 2.864 1.081 0.000) 3.061 18.632 ( -4.030 -4.936 0.000) 6.372 19.636 ( 4.672 2.599 0.000) 5.346 19.867 ( -6.082 -5.735 0.000) 8.360 ======================= 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 2.11e-04 2.11e-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| 1.123 ( 7.695 13.329 0.000) 15.391 2.187 ( 9.946 17.227 0.000) 19.892 2.555 ( -0.424 -0.734 0.000) 0.847 2.605 ( -7.291 -12.628 0.000) 14.581 3.057 ( -1.928 -3.340 0.000) 3.856 3.096 ( 17.757 30.756 0.000) 35.514 3.943 ( 4.437 7.686 0.000) 8.875 4.232 ( 17.087 29.595 0.000) 34.173 4.757 ( -11.949 -20.696 0.000) 23.898 5.449 ( 22.884 39.636 0.000) 45.768 6.690 ( 7.337 12.708 0.000) 14.674 6.731 ( -8.079 -13.994 0.000) 16.158 9.413 ( 4.300 7.448 0.000) 8.601 10.182 ( 3.847 6.664 0.000) 7.695 10.609 ( -5.878 -10.181 0.000) 11.756 10.917 ( -1.999 -3.463 0.000) 3.998 11.185 ( -6.533 -11.316 0.000) 13.066 11.537 ( -1.874 -3.246 0.000) 3.749 12.096 ( 20.458 35.435 0.000) 40.917 14.209 ( -0.928 -1.607 0.000) 1.855 18.727 ( -8.947 -15.496 0.000) 17.894 19.174 ( 2.522 4.368 0.000) 5.044 19.742 ( -7.652 -13.253 0.000) 15.304 21.207 ( -9.483 -16.426 0.000) 18.967 ======================= 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 2.11e-04 2.11e-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| 1.395 ( 8.391 11.283 0.000) 14.061 2.310 ( -9.663 -11.584 0.000) 15.085 2.457 ( 0.656 4.572 0.000) 4.619 2.477 ( -1.176 -0.885 0.000) 1.472 2.982 ( -2.129 -4.100 0.000) 4.619 3.696 ( 13.080 31.369 0.000) 33.987 4.004 ( -6.161 -9.254 0.000) 11.117 4.438 ( -4.685 4.088 0.000) 6.218 4.742 ( 14.087 14.784 0.000) 20.421 6.302 ( 29.810 32.328 0.000) 43.974 6.426 ( -10.129 -12.403 0.000) 16.013 7.047 ( 15.796 15.785 0.000) 22.331 9.556 ( 3.240 6.493 0.000) 7.256 10.311 ( 2.841 6.008 0.000) 6.646 10.400 ( -6.938 -7.162 0.000) 9.972 10.844 ( -2.945 -2.104 0.000) 3.619 10.952 ( -7.181 -9.168 0.000) 11.646 11.470 ( -2.566 -2.024 0.000) 3.269 12.745 ( 18.704 21.802 0.000) 28.726 14.171 ( -0.623 -2.955 0.000) 3.020 18.471 ( -5.826 -8.184 0.000) 10.046 19.270 ( 3.177 4.185 0.000) 5.254 19.450 ( -9.444 -13.123 0.000) 16.169 20.853 ( -11.330 -15.563 0.000) 19.250 ======================= 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 2.11e-04 2.11e-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| 1.642 ( 7.426 8.792 0.000) 11.508 1.997 ( -11.593 -10.549 0.000) 15.674 2.302 ( -7.403 -5.048 0.000) 8.960 2.582 ( 2.258 2.827 0.000) 3.618 2.898 ( -2.017 -5.000 0.000) 5.392 3.589 ( -15.667 -20.360 0.000) 25.690 4.192 ( 6.395 30.833 0.000) 31.489 4.618 ( 0.847 24.560 0.000) 24.575 5.046 ( 8.654 6.208 0.000) 10.651 6.133 ( -9.845 -9.207 0.000) 13.479 7.132 ( 30.703 22.210 0.000) 37.894 7.546 ( 21.682 13.742 0.000) 25.670 9.650 ( 2.398 1.707 0.000) 2.944 10.237 ( -6.101 -1.010 0.000) 6.184 10.394 ( 1.686 1.636 0.000) 2.349 10.767 ( -4.189 -0.791 0.000) 4.263 10.770 ( -5.285 -2.822 0.000) 5.991 11.403 ( -3.323 -1.180 0.000) 3.526 13.205 ( 13.563 11.914 0.000) 18.053 14.126 ( -0.948 -3.209 0.000) 3.346 18.348 ( -1.885 -3.037 0.000) 3.575 19.148 ( -9.617 -12.068 0.000) 15.431 19.371 ( 3.532 3.720 0.000) 5.129 20.496 ( -11.404 -13.843 0.000) 17.935 ======================= 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 2.11e-04 2.11e-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| 1.700 ( -10.752 -7.667 0.000) 13.206 1.832 ( 5.107 5.998 0.000) 7.877 2.122 ( -7.769 -2.864 0.000) 8.280 2.620 ( 1.840 -2.240 0.000) 2.899 2.806 ( -2.144 -6.072 0.000) 6.439 3.140 ( -12.838 -14.499 0.000) 19.366 4.552 ( -0.169 28.079 0.000) 28.079 4.874 ( -3.881 28.805 0.000) 29.065 5.204 ( 4.445 2.728 0.000) 5.215 5.902 ( -8.226 -3.666 0.000) 9.006 7.817 ( 26.000 11.119 0.000) 28.278 8.048 ( 21.456 6.665 0.000) 22.468 9.676 ( 3.261 -5.823 0.000) 6.674 10.177 ( -4.141 7.016 0.000) 8.147 10.403 ( 2.607 -5.985 0.000) 6.529 10.675 ( -5.787 0.310 0.000) 5.796 10.726 ( -2.040 6.260 0.000) 6.583 11.323 ( -4.599 -0.679 0.000) 4.649 13.483 ( 7.535 6.227 0.000) 9.775 14.071 ( -2.189 -1.880 0.000) 2.885 18.328 ( 1.175 -0.326 0.000) 1.219 18.871 ( -8.250 -10.185 0.000) 13.107 19.472 ( 3.897 3.127 0.000) 4.996 20.174 ( -9.948 -11.339 0.000) 15.084 ======================= 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 2.11e-04 2.11e-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| 1.478 ( -6.921 -3.749 0.000) 7.871 1.945 ( 2.182 3.393 0.000) 4.035 1.984 ( -5.820 0.357 0.000) 5.831 2.583 ( -0.053 -8.998 0.000) 8.999 2.713 ( -0.894 -3.585 0.000) 3.694 2.885 ( -4.090 -5.701 0.000) 7.017 4.763 ( -5.874 23.516 0.000) 24.238 5.053 ( -10.000 29.438 0.000) 31.090 5.275 ( 1.803 0.775 0.000) 1.963 5.770 ( -6.336 3.195 0.000) 7.096 8.260 ( 16.613 0.352 0.000) 16.617 8.405 ( 15.195 -2.187 0.000) 15.352 9.667 ( 5.386 -10.100 0.000) 11.447 10.214 ( -2.645 10.559 0.000) 10.886 10.394 ( 5.319 -9.056 0.000) 10.502 10.573 ( -6.562 1.903 0.000) 6.832 10.788 ( -0.820 8.732 0.000) 8.771 11.231 ( -5.055 0.321 0.000) 5.065 13.618 ( 2.364 3.629 0.000) 4.331 14.016 ( -2.957 0.690 0.000) 3.036 18.371 ( 3.130 0.753 0.000) 3.220 18.653 ( -5.589 -7.758 0.000) 9.561 19.577 ( 4.653 2.658 0.000) 5.359 19.917 ( -7.362 -8.358 0.000) 11.138 ======================= 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 2.11e-04 2.11e-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| 1.394 ( -0.370 0.642 0.000) 0.741 1.932 ( -1.971 3.413 0.000) 3.941 1.981 ( -0.789 1.366 0.000) 1.578 2.515 ( 3.868 -6.700 0.000) 7.737 2.696 ( 1.433 -2.482 0.000) 2.866 2.827 ( 1.303 -2.257 0.000) 2.606 4.830 ( -11.204 19.405 0.000) 22.407 5.116 ( -15.863 27.475 0.000) 31.725 5.293 ( 0.325 -0.563 0.000) 0.650 5.733 ( -4.300 7.448 0.000) 8.601 8.410 ( 4.778 -8.275 0.000) 9.555 8.530 ( 5.555 -9.621 0.000) 11.109 9.664 ( 6.452 -11.175 0.000) 12.904 10.257 ( -5.179 8.971 0.000) 10.359 10.398 ( 5.919 -10.252 0.000) 11.838 10.513 ( -2.968 5.141 0.000) 5.936 10.835 ( -3.896 6.749 0.000) 7.793 11.179 ( -1.688 2.924 0.000) 3.376 13.655 ( -1.207 2.090 0.000) 2.413 13.991 ( -1.684 2.916 0.000) 3.367 18.426 ( 0.357 -0.618 0.000) 0.714 18.541 ( 1.971 -3.413 0.000) 3.941 19.671 ( 0.026 -0.045 0.000) 0.051 19.769 ( 1.675 -2.901 0.000) 3.350 ======================= 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 2.11e-04 2.11e-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| 1.621 ( 5.976 10.350 0.000) 11.951 2.049 ( -7.562 -13.097 0.000) 15.123 2.346 ( -3.825 -6.625 0.000) 7.650 2.572 ( 1.105 1.913 0.000) 2.209 2.890 ( -2.777 -4.810 0.000) 5.554 3.623 ( -12.710 -22.015 0.000) 25.420 4.315 ( 16.030 27.765 0.000) 32.060 4.758 ( 12.021 20.821 0.000) 24.042 4.989 ( 5.488 9.506 0.000) 10.977 6.178 ( -6.377 -11.046 0.000) 12.754 6.955 ( 17.571 30.433 0.000) 35.142 7.412 ( 10.928 18.928 0.000) 21.856 9.636 ( 0.397 0.688 0.000) 0.795 10.294 ( -1.447 -2.507 0.000) 2.895 10.385 ( 0.099 0.171 0.000) 0.198 10.801 ( -1.275 -2.209 0.000) 2.550 10.811 ( -1.988 -3.443 0.000) 3.975 11.426 ( -1.316 -2.279 0.000) 2.632 13.139 ( 9.520 16.490 0.000) 19.041 14.114 ( -1.344 -2.328 0.000) 2.688 18.349 ( -2.161 -3.744 0.000) 4.323 19.171 ( -7.906 -13.693 0.000) 15.811 19.358 ( 2.502 4.334 0.000) 5.004 20.527 ( -9.143 -15.836 0.000) 18.286 ======================= 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 2.11e-04 2.11e-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| 1.784 ( -8.478 -10.099 0.000) 13.186 1.811 ( 4.881 7.373 0.000) 8.842 2.209 ( -5.213 -3.822 0.000) 6.464 2.567 ( -0.122 -3.800 0.000) 3.802 2.786 ( -2.669 -5.780 0.000) 6.367 3.191 ( -11.533 -17.536 0.000) 20.989 4.798 ( 6.013 26.082 0.000) 26.766 5.148 ( 5.033 3.780 0.000) 6.294 5.187 ( 5.743 29.400 0.000) 29.955 6.000 ( -5.072 -2.247 0.000) 5.547 7.528 ( 19.320 15.840 0.000) 24.983 7.794 ( 14.408 9.888 0.000) 17.474 9.591 ( -1.133 -6.426 0.000) 6.525 10.297 ( -0.799 5.684 0.000) 5.740 10.324 ( -1.509 -6.780 0.000) 6.946 10.749 ( -2.752 -1.068 0.000) 2.952 10.814 ( 0.033 5.406 0.000) 5.406 11.373 ( -2.427 -1.757 0.000) 2.996 13.425 ( 7.552 9.662 0.000) 12.264 14.079 ( -0.669 -1.021 0.000) 1.220 18.310 ( 0.112 -0.701 0.000) 0.710 18.899 ( -7.584 -11.797 0.000) 14.024 19.446 ( 2.793 3.549 0.000) 4.516 20.215 ( -8.781 -13.209 0.000) 15.861 ======================= 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 2.11e-04 2.11e-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| 1.555 ( -7.147 -6.451 0.000) 9.628 1.941 ( 2.791 4.481 0.000) 5.279 2.093 ( -5.450 0.173 0.000) 5.452 2.498 ( -0.595 -8.060 0.000) 8.082 2.682 ( -1.640 -6.087 0.000) 6.304 2.891 ( -5.707 -9.925 0.000) 11.449 5.051 ( -1.824 17.149 0.000) 17.246 5.247 ( 2.769 1.533 0.000) 3.165 5.535 ( -4.210 34.301 0.000) 34.559 5.966 ( -5.153 12.613 0.000) 13.626 7.946 ( 17.371 1.024 0.000) 17.401 8.100 ( 14.673 -2.004 0.000) 14.810 9.502 ( 1.194 -9.631 0.000) 9.705 10.238 ( 1.375 -8.575 0.000) 8.684 10.358 ( -1.279 9.069 0.000) 9.159 10.681 ( -4.190 0.126 0.000) 4.192 10.888 ( -0.025 8.015 0.000) 8.015 11.303 ( -3.522 -1.304 0.000) 3.756 13.610 ( 4.080 6.215 0.000) 7.435 14.066 ( -1.200 1.471 0.000) 1.898 18.330 ( 1.999 0.411 0.000) 2.040 18.669 ( -5.907 -9.236 0.000) 10.963 19.532 ( 3.339 2.648 0.000) 4.262 19.952 ( -7.111 -9.916 0.000) 12.203 ======================= 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 2.11e-04 2.11e-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| 1.416 ( -2.777 -2.489 0.000) 3.730 2.003 ( 0.410 2.243 0.000) 2.280 2.026 ( -4.077 3.700 0.000) 5.505 2.408 ( 0.421 -6.700 0.000) 6.713 2.622 ( 1.707 -5.665 0.000) 5.917 2.770 ( 0.280 -5.589 0.000) 5.596 5.131 ( -4.204 10.474 0.000) 11.286 5.280 ( 0.637 -0.239 0.000) 0.680 5.726 ( -14.549 34.800 0.000) 37.719 6.023 ( -10.281 22.192 0.000) 24.458 8.160 ( 11.861 -10.262 0.000) 15.684 8.262 ( 11.327 -11.752 0.000) 16.322 9.449 ( 4.459 -10.244 0.000) 11.172 10.200 ( 4.293 -8.973 0.000) 9.947 10.423 ( -2.534 8.914 0.000) 9.267 10.614 ( -3.859 1.969 0.000) 4.332 10.960 ( -1.538 7.463 0.000) 7.620 11.235 ( -2.679 -0.024 0.000) 2.680 13.700 ( 0.050 4.266 0.000) 4.266 14.063 ( -2.100 3.536 0.000) 4.112 18.386 ( 3.497 0.636 0.000) 3.554 18.505 ( -3.190 -6.460 0.000) 7.204 19.625 ( 4.595 1.970 0.000) 4.999 19.761 ( -4.798 -6.563 0.000) 8.130 ======================= 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 2.11e-04 2.11e-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| 1.587 ( -5.093 -8.822 0.000) 10.186 1.939 ( 2.858 4.951 0.000) 5.717 2.150 ( -1.067 -1.848 0.000) 2.134 2.457 ( -3.447 -5.970 0.000) 6.894 2.663 ( -3.563 -6.171 0.000) 7.126 2.890 ( -6.637 -11.495 0.000) 13.273 5.175 ( 5.307 9.192 0.000) 10.614 5.209 ( 1.494 2.588 0.000) 2.988 5.778 ( 15.520 26.881 0.000) 31.039 6.105 ( 7.343 12.719 0.000) 14.687 7.770 ( 4.354 7.542 0.000) 8.709 7.936 ( 2.166 3.752 0.000) 4.333 9.440 ( -4.188 -7.254 0.000) 8.376 10.181 ( -3.638 -6.301 0.000) 7.276 10.420 ( 3.257 5.641 0.000) 6.513 10.720 ( -1.028 -1.781 0.000) 2.056 10.932 ( 3.205 5.551 0.000) 6.410 11.328 ( -1.528 -2.646 0.000) 3.055 13.605 ( 4.438 7.688 0.000) 8.877 14.085 ( 0.776 1.344 0.000) 1.552 18.313 ( 0.478 0.827 0.000) 0.955 18.674 ( -5.687 -9.850 0.000) 11.373 19.516 ( 1.835 3.178 0.000) 3.670 19.965 ( -6.253 -10.831 0.000) 12.507 ======================= 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 2.11e-04 2.11e-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| 1.433 ( -3.546 -5.239 0.000) 6.326 2.014 ( 1.212 2.563 0.000) 2.835 2.130 ( -2.311 3.382 0.000) 4.096 2.355 ( -1.030 -4.968 0.000) 5.074 2.544 ( -1.368 -7.325 0.000) 7.452 2.718 ( -2.199 -7.012 0.000) 7.349 5.233 ( -0.794 3.176 0.000) 3.273 5.266 ( 0.957 0.282 0.000) 0.997 6.246 ( 0.398 33.967 0.000) 33.969 6.420 ( 0.344 28.157 0.000) 28.159 7.849 ( 7.015 -10.546 0.000) 12.666 7.956 ( 5.562 -12.018 0.000) 13.243 9.318 ( -0.491 -7.585 0.000) 7.601 10.082 ( -0.094 -6.185 0.000) 6.186 10.518 ( 0.780 6.182 0.000) 6.231 10.678 ( -2.179 -0.415 0.000) 2.218 11.033 ( 1.285 6.019 0.000) 6.155 11.268 ( -2.195 -2.102 0.000) 3.039 13.733 ( 2.082 5.386 0.000) 5.774 14.120 ( 0.046 3.231 0.000) 3.231 18.341 ( 1.817 0.672 0.000) 1.937 18.502 ( -3.882 -6.702 0.000) 7.745 19.580 ( 2.528 1.966 0.000) 3.202 19.776 ( -4.539 -7.001 0.000) 8.343 ======================= 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 2.11e-04 2.11e-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| 1.371 ( 0.999 -1.731 0.000) 1.999 2.037 ( -0.603 1.045 0.000) 1.207 2.128 ( -3.386 5.864 0.000) 6.771 2.322 ( 1.106 -1.916 0.000) 2.212 2.489 ( 3.929 -6.805 0.000) 7.858 2.662 ( 2.593 -4.492 0.000) 5.187 5.242 ( -1.268 2.196 0.000) 2.535 5.272 ( 0.222 -0.384 0.000) 0.443 6.435 ( -18.813 32.584 0.000) 37.625 6.585 ( -16.686 28.901 0.000) 33.372 7.847 ( 11.091 -19.210 0.000) 22.181 7.933 ( 11.159 -19.327 0.000) 22.317 9.274 ( 3.587 -6.213 0.000) 7.174 10.050 ( 3.021 -5.233 0.000) 6.042 10.564 ( -2.690 4.659 0.000) 5.379 10.649 ( -0.734 1.271 0.000) 1.468 11.084 ( -2.601 4.505 0.000) 5.202 11.228 ( 0.330 -0.572 0.000) 0.660 13.780 ( -1.804 3.124 0.000) 3.607 14.139 ( -1.860 3.222 0.000) 3.720 18.395 ( 0.473 -0.820 0.000) 0.947 18.398 ( 1.486 -2.574 0.000) 2.972 19.651 ( 1.164 -2.017 0.000) 2.329 19.660 ( 0.323 -0.560 0.000) 0.646 ======================= 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 2.11e-04 2.11e-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| 1.352 ( -1.295 -2.243 0.000) 2.590 2.048 ( 0.460 0.797 0.000) 0.920 2.223 ( 2.880 4.988 0.000) 5.759 2.300 ( -0.361 -0.625 0.000) 0.721 2.393 ( -3.883 -6.726 0.000) 7.767 2.610 ( -1.734 -3.003 0.000) 3.468 5.263 ( 0.240 0.415 0.000) 0.480 5.266 ( -0.032 -0.056 0.000) 0.065 6.888 ( 15.123 26.194 0.000) 30.247 6.997 ( 14.320 24.803 0.000) 28.641 7.533 ( -10.484 -18.159 0.000) 20.969 7.624 ( -10.595 -18.351 0.000) 21.190 9.209 ( -1.613 -2.794 0.000) 3.226 9.995 ( -1.237 -2.143 0.000) 2.475 10.612 ( 1.747 3.026 0.000) 3.494 10.662 ( -0.670 -1.160 0.000) 1.339 11.135 ( 2.213 3.834 0.000) 4.427 11.218 ( -1.508 -2.611 0.000) 3.015 13.815 ( 1.270 2.200 0.000) 2.540 14.175 ( 0.936 1.621 0.000) 1.871 18.358 ( 0.603 1.044 0.000) 1.206 18.400 ( -1.857 -3.217 0.000) 3.714 19.616 ( 0.980 1.698 0.000) 1.960 19.668 ( -2.023 -3.505 0.000) 4.047 ======================= 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 2.11e-04 2.11e-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| 0.371 ( 0.000 -0.000 16.364) 16.364 0.371 ( 0.000 0.000 16.364) 16.364 0.984 ( 0.000 0.000 -9.269) 9.269 0.984 ( -0.000 0.000 -9.269) 9.269 1.663 ( 0.000 0.000 74.029) 74.029 3.294 ( 0.000 0.000 7.607) 7.607 3.294 ( 0.000 0.000 7.607) 7.607 3.655 ( -0.000 0.000 -5.460) 5.460 3.655 ( -0.000 -0.000 -5.460) 5.460 4.730 ( -0.000 -0.000 -61.610) 61.610 7.225 ( 0.000 -0.000 41.143) 41.143 8.512 ( 0.000 0.000 -15.127) 15.127 9.143 ( 0.000 -0.000 8.053) 8.053 9.143 ( -0.000 0.000 8.053) 8.053 9.695 ( 0.000 -0.000 -12.456) 12.456 9.695 ( 0.000 -0.000 -12.456) 12.456 11.286 ( 0.000 0.000 9.664) 9.664 11.286 ( 0.000 0.000 9.664) 9.664 11.686 ( 0.000 -0.000 -5.475) 5.475 11.686 ( -0.000 0.000 -5.475) 5.475 20.141 ( 0.000 0.000 2.963) 2.963 20.331 ( 0.000 0.000 -3.874) 3.874 21.817 ( 0.000 -0.000 4.176) 4.176 22.025 ( 0.000 0.000 -3.279) 3.279 ======================= 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 2.11e-04 2.11e-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| 0.815 ( 26.358 15.218 8.593) 31.626 1.084 ( 28.216 16.290 17.109) 36.800 1.284 ( 21.777 12.573 -8.727) 26.617 1.641 ( 41.540 23.983 -10.495) 49.101 1.839 ( 18.519 10.692 60.449) 64.119 3.282 ( -0.366 -0.211 10.786) 10.794 3.288 ( -0.438 -0.253 8.093) 8.109 3.664 ( 0.751 0.433 -5.573) 5.640 3.811 ( 9.500 5.485 -10.563) 15.229 4.720 ( -0.787 -0.455 -58.876) 58.883 7.092 ( -8.872 -5.122 34.238) 35.738 7.659 ( -22.850 -13.192 13.423) 29.603 9.174 ( 2.585 1.493 7.991) 8.531 9.704 ( 41.133 23.748 16.222) 50.190 9.724 ( 2.425 1.400 -12.501) 12.811 11.063 ( 5.159 2.979 -11.671) 13.104 11.260 ( -2.139 -1.235 9.764) 10.072 11.644 ( -3.158 -1.823 -4.428) 5.736 11.661 ( -2.075 -1.198 -5.461) 5.964 12.034 ( 74.703 43.130 -79.095) 117.033 19.924 ( -17.070 -9.855 1.850) 19.797 19.956 ( -30.740 -17.748 8.684) 36.543 20.994 ( -30.065 -17.358 48.372) 59.540 21.905 ( -9.372 -5.411 -6.304) 12.524 ======================= 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 2.11e-04 2.11e-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| 1.424 ( 6.374 3.680 40.685) 41.346 1.435 ( 24.728 14.277 6.590) 29.304 1.870 ( 25.538 14.744 -9.683) 31.038 2.439 ( 22.016 12.711 26.734) 36.892 2.486 ( 20.900 12.067 -19.600) 31.090 3.278 ( -0.165 -0.095 9.779) 9.781 3.393 ( 14.783 8.535 17.961) 24.779 3.696 ( 2.117 1.222 -5.856) 6.346 4.179 ( 24.613 14.210 -9.391) 29.931 4.703 ( 0.009 0.005 -47.297) 47.297 6.877 ( -8.356 -4.824 24.365) 26.206 7.267 ( -13.838 -7.990 5.829) 17.009 9.261 ( 4.582 2.645 7.815) 9.437 9.805 ( 4.248 2.452 -12.645) 13.563 10.743 ( 34.489 19.912 14.086) 42.242 11.005 ( -1.173 -0.677 2.373) 2.732 11.189 ( -3.679 -2.124 10.042) 10.904 11.574 ( 0.892 0.515 5.282) 5.381 11.591 ( -3.649 -2.106 -5.393) 6.844 13.265 ( 31.704 18.305 -65.025) 74.623 19.313 ( -18.770 -10.837 10.529) 24.096 19.424 ( -22.731 -13.124 0.216) 26.249 20.574 ( -12.370 -7.142 33.556) 36.469 21.620 ( -13.930 -8.042 -10.090) 18.987 ======================= 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 2.11e-04 2.11e-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| 1.538 ( 4.044 2.335 36.196) 36.495 1.959 ( 18.975 10.955 6.259) 22.787 2.432 ( 20.484 11.827 -12.914) 26.949 2.571 ( -6.963 -4.020 -12.606) 14.952 2.708 ( 2.133 1.231 16.257) 16.442 3.299 ( 2.701 1.559 13.139) 13.504 3.773 ( 4.517 2.608 -6.055) 7.991 3.857 ( 13.024 7.519 -12.392) 19.487 4.784 ( 12.622 7.287 -6.681) 16.033 5.015 ( 39.721 22.933 -7.934) 46.547 6.739 ( -2.364 -1.365 11.556) 11.874 6.949 ( -12.365 -7.139 2.444) 14.486 9.383 ( 5.515 3.184 7.499) 9.838 9.915 ( 4.779 2.759 -12.823) 13.959 10.750 ( -9.387 -5.419 5.213) 12.027 11.093 ( -4.230 -2.442 10.473) 11.556 11.136 ( -5.825 -3.363 -10.668) 12.612 11.496 ( -4.144 -2.393 -5.285) 7.130 12.084 ( 34.860 20.127 27.072) 48.510 13.763 ( 13.224 7.635 -37.804) 40.772 18.927 ( -17.975 -10.378 0.800) 20.771 19.032 ( -6.678 -3.855 -4.871) 9.121 20.291 ( -11.830 -6.830 28.235) 31.366 21.264 ( -15.728 -9.081 -11.155) 21.314 ======================= 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 2.11e-04 2.11e-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| 1.628 ( 3.436 1.984 23.444) 23.777 2.322 ( -12.688 -7.325 -7.452) 16.437 2.327 ( 11.982 6.918 5.722) 14.973 2.648 ( -5.672 -3.275 14.433) 15.849 2.780 ( 8.173 4.719 -13.524) 16.492 3.456 ( 10.971 6.334 13.719) 18.673 3.850 ( -10.053 -5.804 -31.178) 33.269 3.914 ( 7.284 4.205 -5.694) 10.157 5.140 ( 12.777 7.377 24.230) 28.368 5.964 ( 33.015 19.061 -11.681) 39.872 6.635 ( -3.394 -1.960 8.354) 9.228 6.949 ( 15.234 8.795 -3.696) 17.975 9.516 ( 5.631 3.251 6.972) 9.533 10.024 ( 4.282 2.472 -12.862) 13.780 10.516 ( -9.803 -5.660 5.703) 12.675 10.926 ( -9.802 -5.659 -9.578) 14.827 10.994 ( -4.082 -2.357 11.052) 12.016 11.401 ( -3.816 -2.203 -5.242) 6.848 12.828 ( 26.158 15.103 20.105) 36.284 13.973 ( 5.297 3.058 -21.730) 22.574 18.593 ( -10.088 -5.824 2.887) 12.001 18.934 ( -2.501 -1.444 -14.122) 14.414 20.016 ( -10.985 -6.342 25.620) 28.588 20.884 ( -15.990 -9.232 -10.516) 21.248 ======================= 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 2.11e-04 2.11e-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| 1.694 ( 1.931 1.115 8.835) 9.112 2.004 ( -13.562 -7.830 -4.148) 16.200 2.486 ( -7.210 -4.163 15.823) 17.880 2.541 ( 6.394 3.691 4.555) 8.675 2.867 ( 0.679 0.392 -7.936) 7.975 3.511 ( -16.841 -9.723 -22.596) 29.812 3.769 ( 13.808 7.972 8.149) 17.905 4.105 ( 8.418 4.860 -4.675) 10.786 5.315 ( 3.178 1.835 20.601) 20.925 6.102 ( -10.071 -5.814 -9.397) 14.951 7.144 ( 34.857 20.125 5.486) 40.622 7.485 ( 26.777 15.460 -5.798) 31.458 9.652 ( 5.877 3.393 6.219) 9.205 10.121 ( 3.949 2.280 -12.708) 13.502 10.303 ( -7.796 -4.501 6.013) 10.826 10.714 ( -7.496 -4.328 -8.817) 12.355 10.899 ( -3.968 -2.291 11.703) 12.568 11.311 ( -3.934 -2.271 -5.242) 6.936 13.315 ( 15.107 8.722 13.310) 21.942 14.038 ( 0.458 0.264 -12.644) 12.655 18.435 ( -3.644 -2.104 4.464) 6.135 18.877 ( -2.885 -1.666 -16.057) 16.399 19.789 ( -7.641 -4.411 21.596) 23.329 20.515 ( -14.848 -8.573 -9.018) 19.372 ======================= 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 2.11e-04 2.11e-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| 1.701 ( -11.283 -6.514 -1.134) 13.077 1.711 ( -0.762 -0.440 -3.019) 3.145 2.333 ( -5.265 -3.040 17.144) 18.190 2.651 ( 3.274 1.890 3.163) 4.929 2.857 ( -1.082 -0.625 -4.309) 4.487 3.108 ( -16.098 -9.294 -13.019) 22.694 4.065 ( 10.612 6.127 4.712) 13.128 4.294 ( 7.043 4.066 -3.548) 8.873 5.350 ( 0.555 0.320 11.982) 11.999 5.853 ( -9.540 -5.508 -5.932) 12.512 7.908 ( 27.651 15.964 2.413) 32.019 8.104 ( 23.558 13.601 -3.901) 27.481 9.800 ( 6.556 3.785 5.226) 9.199 10.157 ( -4.299 -2.482 6.614) 8.270 10.211 ( 3.436 1.984 -12.138) 12.770 10.588 ( -2.931 -1.692 -8.740) 9.372 10.807 ( -3.524 -2.035 11.943) 12.617 11.207 ( -4.851 -2.800 -5.027) 7.526 13.566 ( 6.544 3.778 8.406) 11.303 14.007 ( -2.685 -1.550 -7.382) 8.007 18.399 ( 0.186 0.107 4.590) 4.595 18.784 ( -4.867 -2.810 -11.482) 12.784 19.667 ( -2.592 -1.497 14.056) 14.371 20.190 ( -12.299 -7.101 -6.881) 15.780 ======================= 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 2.11e-04 2.11e-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| 1.481 ( -6.647 -3.838 1.550) 7.830 1.677 ( -1.719 -0.992 -8.264) 8.499 2.245 ( -2.245 -1.296 15.536) 15.751 2.709 ( 1.705 0.984 1.930) 2.757 2.790 ( -9.873 -5.700 -7.007) 13.381 2.828 ( -1.177 -0.680 -2.340) 2.706 4.260 ( 5.617 3.243 3.159) 7.214 4.426 ( 3.920 2.263 -2.763) 5.303 5.359 ( 0.318 0.184 6.627) 6.637 5.673 ( -5.326 -3.075 -4.224) 7.461 8.414 ( 14.416 8.323 1.556) 16.718 8.546 ( 12.882 7.438 -2.748) 15.127 9.957 ( 6.341 3.661 3.781) 8.241 10.097 ( -0.976 -0.564 7.506) 7.590 10.261 ( 0.251 0.145 -9.065) 9.070 10.567 ( 0.551 0.318 -9.096) 9.118 10.751 ( -0.792 -0.457 9.652) 9.696 11.087 ( -4.847 -2.799 -4.351) 7.089 13.656 ( 1.668 0.963 5.478) 5.806 13.933 ( -2.989 -1.726 -4.441) 5.624 18.427 ( 1.936 1.118 3.372) 4.045 18.663 ( -4.838 -2.793 -5.389) 7.762 19.657 ( 1.398 0.807 6.308) 6.511 19.940 ( -8.518 -4.918 -4.154) 10.677 ======================= 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 2.11e-04 2.11e-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| 1.400 ( 0.000 0.000 2.673) 2.673 1.653 ( 0.000 0.000 -9.074) 9.074 2.219 ( 0.000 0.000 13.995) 13.995 2.668 ( 0.000 0.000 -4.989) 4.989 2.731 ( 0.000 0.000 1.312) 1.312 2.811 ( 0.000 0.000 -1.551) 1.551 4.328 ( 0.000 0.000 2.705) 2.705 4.474 ( 0.000 0.000 -2.487) 2.487 5.364 ( 0.000 0.000 4.848) 4.848 5.608 ( 0.000 0.000 -3.532) 3.532 8.585 ( 0.000 0.000 1.330) 1.330 8.700 ( 0.000 0.000 -2.448) 2.448 10.054 ( 0.000 0.000 2.394) 2.394 10.090 ( 0.000 0.000 7.971) 7.971 10.243 ( 0.000 0.000 -5.149) 5.149 10.580 ( 0.000 0.000 -9.326) 9.326 10.754 ( 0.000 0.000 6.462) 6.462 11.017 ( 0.000 0.000 -3.686) 3.686 13.672 ( 0.000 0.000 4.488) 4.488 13.893 ( 0.000 0.000 -3.443) 3.443 18.464 ( -0.000 -0.000 2.091) 2.091 18.590 ( 0.000 0.000 -2.419) 2.419 19.698 ( 0.000 0.000 2.301) 2.301 19.815 ( -0.000 -0.000 -1.865) 1.865 ======================= 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 2.11e-04 2.11e-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| 1.298 ( 15.763 27.302 6.802) 32.251 1.372 ( 5.000 8.661 37.734) 39.036 1.730 ( 15.773 27.319 -9.162) 32.849 2.277 ( 15.287 26.478 33.132) 45.083 2.305 ( 17.913 31.026 -17.567) 39.901 3.281 ( -0.189 -0.327 9.210) 9.217 3.320 ( 4.137 7.166 17.229) 19.113 3.686 ( 1.077 1.866 -5.793) 6.180 4.037 ( 10.562 18.293 -10.040) 23.388 4.704 ( -0.476 -0.824 -51.948) 51.956 6.932 ( -5.217 -9.036 27.106) 29.045 7.355 ( -8.437 -14.613 7.438) 18.440 9.238 ( 2.637 4.568 7.847) 9.455 9.782 ( 2.390 4.139 -12.555) 13.434 10.486 ( 26.060 45.137 18.188) 55.202 11.020 ( -3.460 -5.992 1.381) 7.056 11.217 ( -1.575 -2.729 9.984) 10.469 11.581 ( -1.803 -3.122 0.208) 3.611 11.616 ( -1.742 -3.016 -5.434) 6.455 13.031 ( 23.333 40.414 -73.829) 87.341 19.448 ( -13.683 -23.700 14.038) 30.757 19.569 ( -12.998 -22.513 0.497) 26.000 20.656 ( -7.856 -13.607 36.459) 39.701 21.706 ( -7.559 -13.093 -9.340) 17.771 ======================= 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 2.11e-04 2.11e-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| 1.497 ( 3.513 3.538 38.903) 39.222 1.838 ( 14.816 22.160 6.396) 27.413 2.300 ( 16.064 24.352 -11.906) 31.509 2.605 ( -0.551 -1.154 -16.096) 16.147 2.665 ( 6.367 7.032 18.839) 21.093 3.289 ( 1.057 1.846 12.182) 12.366 3.682 ( 14.734 14.569 2.155) 20.832 3.757 ( 4.761 7.079 -4.219) 9.517 4.634 ( 25.410 28.543 -8.303) 39.106 4.732 ( 6.840 5.269 -26.276) 27.658 6.768 ( -3.804 -4.598 16.409) 17.460 7.051 ( -10.157 -12.497 3.360) 16.451 9.353 ( 3.828 6.074 7.574) 10.436 9.886 ( 3.538 5.267 -12.669) 14.169 10.842 ( -7.661 -6.689 4.343) 11.058 11.090 ( 1.707 -1.094 2.576) 3.278 11.188 ( -1.228 0.914 -0.150) 1.539 11.540 ( -3.238 -2.702 -5.293) 6.768 11.781 ( 23.157 24.470 26.285) 42.731 13.622 ( 13.648 14.500 -46.212) 50.320 19.088 ( -15.193 -17.467 0.336) 23.153 19.100 ( -7.644 -8.944 0.141) 11.766 20.390 ( -8.928 -10.402 29.519) 32.547 21.394 ( -11.563 -13.418 -11.048) 20.876 ======================= 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 2.11e-04 2.11e-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| 1.590 ( 3.344 2.756 28.740) 29.065 2.251 ( 9.521 15.018 5.824) 18.711 2.441 ( -9.211 -8.052 -9.327) 15.384 2.685 ( -0.190 0.387 7.393) 7.406 2.741 ( 4.968 10.570 -7.036) 13.635 3.407 ( 6.224 11.312 14.638) 19.518 3.831 ( 2.073 0.175 -14.807) 14.953 3.964 ( 0.421 5.871 -19.898) 20.751 4.981 ( 14.097 10.879 17.099) 24.687 5.565 ( 36.018 28.820 -7.722) 46.771 6.703 ( -6.843 -5.414 5.068) 10.090 6.823 ( 4.547 0.121 0.510) 4.577 9.489 ( 3.787 6.768 7.182) 10.570 10.005 ( 3.123 5.719 -12.779) 14.345 10.615 ( -8.919 -7.574 5.214) 12.810 10.987 ( -5.710 -7.633 -4.205) 10.419 11.072 ( -5.913 -2.317 5.116) 8.155 11.453 ( -3.815 -1.854 -5.181) 6.696 12.534 ( 26.680 22.178 23.266) 41.774 13.893 ( 7.237 4.597 -27.148) 28.469 18.701 ( -10.968 -10.719 2.055) 15.473 18.961 ( -2.887 -2.849 -11.360) 12.063 20.120 ( -9.572 -9.456 26.625) 29.832 21.033 ( -13.324 -13.032 -10.904) 21.594 ======================= 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 2.11e-04 2.11e-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| 1.670 ( 2.576 2.141 14.921) 15.292 2.148 ( -12.095 -9.221 -5.657) 16.227 2.496 ( 3.754 6.643 5.394) 9.344 2.573 ( -5.261 -2.684 13.912) 15.114 2.863 ( 0.678 1.853 -8.795) 9.013 3.648 ( -10.583 -11.100 -23.623) 28.165 3.729 ( 7.728 19.300 7.894) 22.238 4.114 ( 3.361 14.958 -6.672) 16.720 5.255 ( 6.729 3.830 24.046) 25.262 6.167 ( -0.289 -1.426 -13.529) 13.607 6.768 ( 26.331 16.658 9.670) 32.624 7.186 ( 22.761 13.720 -5.948) 27.234 9.623 ( 3.554 6.460 6.654) 9.932 10.110 ( 2.205 5.496 -12.711) 14.023 10.387 ( -8.123 -6.469 5.493) 11.747 10.776 ( -7.108 -8.248 -8.329) 13.709 10.970 ( -4.798 -0.204 10.756) 11.780 11.369 ( -4.020 -1.047 -5.108) 6.584 13.119 ( 18.560 12.711 16.053) 27.636 14.006 ( 3.117 0.206 -15.961) 16.264 18.479 ( -5.179 -4.881 3.986) 8.157 18.900 ( -2.007 -2.021 -16.146) 16.396 19.871 ( -8.058 -7.373 23.668) 26.066 20.663 ( -13.427 -12.025 -9.726) 20.481 ======================= 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 2.11e-04 2.11e-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| 1.716 ( 0.491 1.081 1.614) 2.004 1.839 ( -12.033 -7.862 -2.549) 14.598 2.398 ( -6.046 -4.051 15.638) 17.249 2.632 ( 2.343 3.697 3.901) 5.863 2.854 ( -0.766 -2.178 -4.884) 5.402 3.275 ( -14.605 -12.478 -16.016) 25.011 4.073 ( 5.253 21.217 5.338) 22.500 4.335 ( 1.803 17.539 -4.420) 18.177 5.339 ( 1.495 0.749 15.732) 15.821 5.962 ( -9.686 -7.103 -7.068) 13.937 7.541 ( 31.945 17.542 3.276) 36.592 7.789 ( 26.380 13.367 -4.719) 29.947 9.751 ( 4.322 4.937 6.085) 8.949 10.182 ( -1.613 -0.118 -4.507) 4.788 10.226 ( -1.981 1.029 -2.249) 3.169 10.598 ( -3.884 -6.414 -8.269) 11.162 10.887 ( -5.062 1.097 11.464) 12.580 11.282 ( -4.928 -0.656 -4.975) 7.033 13.467 ( 10.145 6.085 10.380) 15.738 14.020 ( -0.413 -1.640 -9.429) 9.580 18.398 ( -0.868 -1.412 4.740) 5.021 18.825 ( -3.526 -3.537 -14.006) 14.870 19.701 ( -4.143 -3.859 17.620) 18.508 20.318 ( -12.003 -10.276 -7.877) 17.655 ======================= 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 2.11e-04 2.11e-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 ( -9.136 -4.990 0.429) 10.419 1.708 ( -1.887 0.307 -6.712) 6.979 2.277 ( -3.565 -2.314 15.582) 16.152 2.686 ( 1.658 0.003 1.981) 2.584 2.793 ( -2.301 -5.917 -3.571) 7.284 2.939 ( -9.885 -5.747 -7.395) 13.617 4.332 ( 0.154 19.219 3.460) 19.529 4.518 ( -1.953 17.715 -3.287) 18.123 5.357 ( 0.285 0.435 8.887) 8.902 5.749 ( -7.160 -4.035 -4.895) 9.566 8.173 ( 22.319 9.264 1.792) 24.231 8.322 ( 20.064 7.097 -3.020) 21.495 9.875 ( 6.082 0.677 5.882) 8.489 10.105 ( -2.553 0.227 4.574) 5.243 10.288 ( 1.118 4.284 -10.299) 11.210 10.510 ( 0.543 -5.437 -8.067) 9.744 10.820 ( -4.389 3.176 10.553) 11.862 11.178 ( -6.070 -0.072 -4.532) 7.576 13.628 ( 3.680 2.538 6.658) 8.019 13.971 ( -2.736 -1.494 -5.620) 6.426 18.402 ( 1.602 0.160 4.024) 4.334 18.707 ( -4.465 -4.610 -7.877) 10.160 19.644 ( 0.094 -0.653 9.449) 9.472 20.034 ( -9.224 -7.839 -5.423) 13.264 ======================= 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 2.11e-04 2.11e-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| 1.429 ( -3.769 -1.143 2.496) 4.663 1.676 ( -1.858 0.976 -9.035) 9.276 2.222 ( -0.924 -0.842 13.419) 13.477 2.633 ( -0.938 -7.506 -3.967) 8.542 2.731 ( 0.229 0.227 1.226) 1.267 2.831 ( -1.689 -0.409 -2.275) 2.863 4.468 ( -5.507 16.220 2.692) 17.339 4.620 ( -6.458 16.259 -2.746) 17.709 5.364 ( 0.069 0.301 5.581) 5.590 5.633 ( -3.134 -0.369 -3.746) 4.898 8.504 ( 9.150 0.285 1.323) 9.249 8.616 ( 8.822 -0.844 -2.304) 9.157 9.960 ( 6.533 -7.047 7.151) 11.978 10.104 ( -1.764 5.406 2.318) 6.141 10.321 ( -2.564 4.729 -6.120) 8.148 10.491 ( 4.040 -7.065 -8.407) 11.701 10.805 ( -2.490 4.998 7.341) 9.224 11.083 ( -4.846 2.071 -3.804) 6.500 13.677 ( 0.257 1.278 4.804) 4.977 13.915 ( -2.153 0.311 -3.751) 4.336 18.445 ( 2.220 0.466 2.371) 3.282 18.595 ( -2.484 -3.658 -3.036) 5.363 19.676 ( 2.556 0.966 3.294) 4.280 19.838 ( -4.876 -4.796 -2.530) 7.292 ======================= 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 2.11e-04 2.11e-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| 1.573 ( 2.201 3.813 30.379) 30.696 2.253 ( 9.553 16.547 5.774) 19.960 2.482 ( -5.389 -9.335 -10.422) 14.994 2.689 ( 1.590 2.754 4.467) 5.484 2.760 ( 5.644 9.775 -3.771) 11.901 3.420 ( 7.556 13.088 14.746) 21.115 3.812 ( 1.075 1.861 -15.280) 15.430 3.987 ( 5.184 8.979 -15.392) 18.559 4.907 ( 7.989 13.838 11.031) 19.417 5.373 ( 22.424 38.840 -6.699) 45.346 6.748 ( 2.372 4.108 4.049) 6.236 6.775 ( -7.785 -13.484 2.991) 15.855 9.495 ( 4.194 7.265 7.217) 11.066 10.010 ( 3.663 6.344 -12.659) 14.626 10.661 ( -5.794 -10.036 4.696) 12.503 10.997 ( -4.251 -7.363 -3.079) 9.043 11.117 ( -2.764 -4.787 3.930) 6.782 11.480 ( -1.783 -3.088 -5.093) 6.217 12.398 ( 17.646 30.564 24.569) 43.003 13.845 ( 4.392 7.607 -29.536) 30.814 18.746 ( -8.374 -14.505 1.772) 16.842 18.973 ( -2.362 -4.092 -10.096) 11.147 20.157 ( -6.850 -11.864 26.977) 30.256 21.085 ( -9.352 -16.198 -11.012) 21.705 ======================= 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 2.11e-04 2.11e-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| 1.651 ( 2.408 3.112 18.178) 18.599 2.233 ( -8.783 -10.794 -6.790) 15.484 2.514 ( 3.775 8.304 4.726) 10.273 2.616 ( -3.859 -4.800 12.904) 14.298 2.876 ( 0.128 1.324 -7.286) 7.407 3.692 ( -7.648 -11.315 -24.063) 27.669 3.815 ( 10.699 25.510 8.456) 28.926 4.219 ( 6.000 17.867 -8.778) 20.791 5.178 ( 7.384 7.602 24.861) 27.025 6.086 ( 14.215 15.224 -14.187) 25.201 6.604 ( 5.346 4.423 10.263) 12.389 6.990 ( 14.217 13.954 -5.086) 20.559 9.635 ( 3.146 6.535 6.952) 10.047 10.131 ( 2.546 5.937 -12.595) 14.155 10.453 ( -6.796 -7.634 4.725) 11.260 10.806 ( -6.336 -9.253 -7.744) 13.628 11.039 ( -2.939 -1.036 9.937) 10.414 11.416 ( -2.561 -1.724 -4.810) 5.715 12.958 ( 16.118 18.504 17.831) 30.334 13.954 ( 2.931 1.632 -18.259) 18.565 18.511 ( -5.255 -7.370 3.672) 9.768 18.910 ( -1.669 -2.436 -15.675) 15.950 19.918 ( -6.975 -9.708 24.524) 27.282 20.741 ( -10.892 -14.976 -10.064) 21.077 ======================= 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 2.11e-04 2.11e-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| 1.715 ( 1.444 2.204 5.432) 6.037 1.953 ( -10.331 -9.511 -3.815) 14.551 2.462 ( -5.828 -4.351 13.259) 15.123 2.624 ( 1.905 1.525 3.853) 4.561 2.849 ( -1.513 -2.719 -3.724) 4.853 3.368 ( -11.718 -14.666 -17.277) 25.512 4.254 ( 5.772 28.937 5.057) 29.937 4.529 ( 3.137 24.500 -5.845) 25.382 5.314 ( 2.921 2.459 19.142) 19.519 6.045 ( -7.838 -7.406 -8.491) 13.726 7.179 ( 28.714 20.442 4.574) 35.543 7.484 ( 22.397 14.467 -5.378) 27.200 9.731 ( 2.288 2.315 7.013) 7.732 10.212 ( 0.726 2.925 -11.432) 11.823 10.287 ( -5.151 -1.887 3.460) 6.486 10.617 ( -5.303 -6.149 -8.167) 11.516 10.983 ( -3.636 1.361 10.938) 11.607 11.352 ( -3.394 -0.695 -4.520) 5.695 13.348 ( 11.486 9.737 12.000) 19.254 13.995 ( 1.352 -0.820 -11.191) 11.303 18.400 ( -1.734 -2.813 4.729) 5.769 18.842 ( -2.756 -3.906 -15.209) 15.942 19.730 ( -4.611 -5.933 19.648) 21.035 20.402 ( -10.701 -13.027 -8.451) 18.858 ======================= 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 2.11e-04 2.11e-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| 1.689 ( -9.433 -6.553 -0.702) 11.507 1.742 ( -0.646 1.477 -4.405) 4.690 2.326 ( -4.827 -2.904 13.726) 14.837 2.640 ( 1.140 -3.823 1.440) 4.241 2.780 ( -1.969 -4.354 -1.795) 5.104 3.031 ( -9.801 -10.607 -8.946) 16.988 4.594 ( -0.498 27.478 3.560) 27.712 4.806 ( -2.185 26.707 -4.753) 27.214 5.363 ( 0.337 2.507 12.020) 12.284 5.844 ( -7.571 -3.087 -5.562) 9.888 7.838 ( 25.529 10.725 2.123) 27.771 8.009 ( 22.167 7.442 -3.357) 23.623 9.763 ( 3.183 -4.950 7.522) 9.550 10.195 ( -3.143 3.654 -0.703) 4.871 10.269 ( 1.647 -0.750 -7.153) 7.379 10.506 ( -3.379 -0.528 -8.288) 8.966 10.938 ( -4.103 3.741 10.483) 11.863 11.277 ( -4.643 0.051 -4.066) 6.172 13.577 ( 6.108 5.027 7.907) 11.185 13.991 ( -0.730 -0.672 -6.889) 6.960 18.377 ( 0.804 -0.704 4.391) 4.519 18.729 ( -4.015 -5.721 -9.828) 12.059 19.639 ( -1.048 -2.072 11.927) 12.151 20.103 ( -8.990 -10.343 -6.256) 15.065 ======================= 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 2.11e-04 2.11e-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| 1.500 ( -6.016 -2.740 2.078) 6.929 1.730 ( -2.201 1.860 -8.766) 9.228 2.240 ( -2.366 -1.294 11.933) 12.234 2.564 ( -1.298 -9.262 -2.196) 9.607 2.719 ( -0.051 -2.532 0.892) 2.685 2.846 ( -2.714 -4.369 -3.236) 6.076 4.797 ( -6.129 23.467 2.947) 24.433 4.987 ( -7.739 25.228 -4.531) 26.774 5.386 ( -1.501 4.094 8.211) 9.297 5.725 ( -6.008 3.347 -4.248) 8.084 8.274 ( 16.482 0.238 1.360) 16.539 8.381 ( 15.399 -1.628 -2.072) 15.623 9.761 ( 5.344 -9.488 8.092) 13.567 10.203 ( -0.762 3.470 -3.406) 4.922 10.300 ( 3.431 -1.629 -4.607) 5.971 10.460 ( -3.669 2.480 -6.873) 8.176 10.922 ( -3.415 6.169 8.202) 10.817 11.194 ( -5.088 1.289 -3.293) 6.197 13.684 ( 1.587 3.200 5.543) 6.594 13.964 ( -2.165 1.129 -4.488) 5.110 18.404 ( 2.398 -0.016 2.874) 3.744 18.599 ( -3.376 -5.675 -4.317) 7.889 19.640 ( 1.943 0.177 5.075) 5.437 19.876 ( -6.163 -7.253 -3.546) 10.157 ======================= 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 2.11e-04 2.11e-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| 1.430 ( -0.614 1.063 3.274) 3.496 1.717 ( -1.670 2.893 -9.505) 10.075 2.213 ( 0.014 -0.023 10.551) 10.551 2.492 ( 3.413 -5.911 -2.278) 7.195 2.710 ( 1.415 -2.451 1.244) 3.092 2.804 ( 1.251 -2.166 -1.950) 3.172 4.862 ( -11.285 19.546 2.758) 22.738 5.047 ( -12.737 22.061 -4.580) 25.882 5.394 ( -2.808 4.863 7.207) 9.137 5.691 ( -4.220 7.309 -3.858) 9.280 8.422 ( 4.780 -8.279 1.170) 9.631 8.511 ( 5.338 -9.246 -1.681) 10.808 9.761 ( 6.241 -10.809 8.343) 15.013 10.218 ( -0.255 0.441 -5.455) 5.479 10.336 ( 1.625 -2.814 -2.982) 4.410 10.430 ( -2.923 5.064 -5.292) 7.886 10.929 ( -3.751 6.497 6.335) 9.819 11.148 ( -2.176 3.769 -2.717) 5.131 13.713 ( -1.278 2.214 4.768) 5.410 13.949 ( -1.615 2.798 -3.695) 4.908 18.441 ( 0.584 -1.011 1.342) 1.779 18.522 ( 1.720 -2.979 -1.537) 3.768 19.687 ( 0.293 -0.507 1.353) 1.475 19.756 ( 1.454 -2.519 -1.113) 3.114 ======================= 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 2.11e-04 2.11e-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| 1.713 ( 1.587 2.749 6.855) 7.554 1.998 ( -6.764 -11.715 -4.383) 14.220 2.499 ( -3.438 -5.954 12.847) 14.571 2.607 ( 0.589 1.020 2.996) 3.219 2.849 ( -1.758 -3.045 -2.858) 4.531 3.396 ( -9.261 -16.040 -17.596) 25.548 4.370 ( 15.122 26.191 4.612) 30.593 4.640 ( 12.385 21.451 -6.352) 25.571 5.298 ( 2.725 4.719 20.588) 21.297 6.079 ( -4.498 -7.790 -9.446) 13.044 7.014 ( 15.717 27.222 5.501) 31.911 7.348 ( 11.326 19.617 -5.626) 23.340 9.721 ( 0.651 1.127 7.359) 7.473 10.217 ( 0.942 1.631 -11.984) 12.131 10.332 ( -1.943 -3.365 3.532) 5.251 10.638 ( -3.640 -6.305 -8.209) 10.972 11.025 ( -0.200 -0.346 10.709) 10.716 11.380 ( -1.094 -1.894 -4.209) 4.743 13.290 ( 7.968 13.800 12.650) 20.346 13.975 ( 0.393 0.681 -11.920) 11.946 18.401 ( -1.987 -3.441 4.712) 6.164 18.846 ( -2.377 -4.117 -15.524) 16.236 19.741 ( -4.082 -7.070 20.283) 21.864 20.430 ( -8.619 -14.929 -8.639) 19.282 ======================= 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 2.11e-04 2.11e-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| 1.759 ( 0.709 2.050 -2.594) 3.381 1.764 ( -7.349 -8.671 -1.502) 11.465 2.378 ( -4.229 -3.751 12.020) 13.283 2.585 ( -0.559 -4.741 1.406) 4.977 2.771 ( -2.294 -4.646 -0.874) 5.255 3.073 ( -8.865 -13.381 -9.699) 18.754 4.836 ( 6.096 25.284 3.158) 26.199 5.034 ( 5.780 20.157 -4.977) 21.552 5.410 ( 2.505 10.252 13.645) 17.250 5.938 ( -4.382 -1.265 -6.014) 7.548 7.554 ( 18.755 15.234 2.565) 24.299 7.751 ( 15.148 10.840 -3.760) 19.003 9.684 ( -1.014 -5.956 8.055) 10.069 10.189 ( -1.141 -5.131 -10.588) 11.821 10.319 ( -0.817 4.402 2.054) 4.926 10.564 ( -1.874 0.541 -8.619) 8.837 11.022 ( -1.290 2.394 10.180) 10.537 11.335 ( -2.285 -1.006 -3.447) 4.256 13.529 ( 6.349 8.087 8.720) 13.482 13.989 ( 0.573 0.585 -7.742) 7.785 18.361 ( -0.139 -1.047 4.562) 4.683 18.736 ( -3.759 -6.238 -10.851) 13.068 19.638 ( -1.667 -2.932 13.246) 13.669 20.140 ( -8.028 -12.123 -6.665) 15.995 ======================= 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 2.11e-04 2.11e-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| 1.571 ( -6.033 -4.925 1.657) 7.962 1.780 ( -0.783 2.300 -8.090) 8.447 2.279 ( -3.507 -1.575 9.976) 10.691 2.496 ( -1.502 -8.306 -0.489) 8.454 2.686 ( -1.044 -5.212 0.681) 5.359 2.842 ( -4.184 -8.005 -4.066) 9.905 5.085 ( -1.731 16.602 2.810) 16.926 5.227 ( 0.861 7.472 -2.051) 7.797 5.608 ( -3.562 26.883 6.365) 27.855 5.921 ( -4.976 13.473 -4.213) 14.967 7.962 ( 17.145 0.933 1.555) 17.241 8.076 ( 15.154 -1.316 -2.073) 15.352 9.601 ( 1.240 -9.228 8.533) 12.629 10.115 ( 1.248 -7.988 -10.040) 12.890 10.367 ( -1.090 7.450 0.914) 7.585 10.548 ( -2.402 2.617 -7.482) 8.283 11.031 ( -1.902 4.961 8.349) 9.896 11.278 ( -3.424 -0.104 -2.405) 4.185 13.685 ( 3.313 5.513 6.256) 8.973 14.006 ( -0.408 2.174 -5.225) 5.674 18.366 ( 1.379 -0.368 3.262) 3.561 18.599 ( -3.702 -6.575 -5.435) 9.299 19.614 ( 0.733 -0.485 6.494) 6.553 19.904 ( -6.149 -8.756 -4.234) 11.506 ======================= 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 2.11e-04 2.11e-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| 1.460 ( -2.535 -1.296 3.990) 4.901 1.784 ( -1.848 3.215 -9.895) 10.567 2.225 ( -1.555 -0.006 7.883) 8.034 2.398 ( 0.092 -6.206 -1.038) 6.293 2.638 ( 1.739 -5.213 1.531) 5.704 2.747 ( 0.578 -5.162 -1.988) 5.562 5.160 ( -4.051 9.829 2.398) 10.898 5.269 ( -0.750 2.456 -1.173) 2.823 5.768 ( -13.356 31.677 3.793) 34.586 5.985 ( -10.517 22.897 -3.404) 25.426 8.173 ( 11.762 -10.170 1.225) 15.597 8.249 ( 11.357 -11.291 -1.191) 16.059 9.552 ( 4.393 -9.932 8.844) 14.006 10.078 ( 4.103 -8.672 -10.058) 13.899 10.419 ( -2.004 7.091 -0.189) 7.371 10.526 ( -2.919 2.991 -5.496) 6.904 11.053 ( -2.428 6.118 6.085) 8.964 11.223 ( -2.916 1.402 -1.233) 3.462 13.762 ( -0.256 4.153 5.099) 6.581 14.017 ( -1.775 3.642 -4.036) 5.719 18.401 ( 2.715 -0.271 1.302) 3.023 18.484 ( -1.955 -5.238 -1.688) 5.840 19.648 ( 2.962 0.506 1.891) 3.551 19.743 ( -3.621 -5.477 -1.512) 6.737 ======================= 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 2.11e-04 2.11e-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| 1.602 ( -4.031 -6.983 1.477) 8.197 1.799 ( 1.073 1.858 -7.644) 7.939 2.310 ( -1.609 -2.787 8.974) 9.534 2.462 ( -3.669 -6.354 0.261) 7.342 2.665 ( -3.121 -5.405 0.629) 6.273 2.837 ( -5.348 -9.262 -4.417) 11.571 5.195 ( 4.944 8.563 1.686) 10.030 5.231 ( 1.838 3.183 1.262) 3.886 5.819 ( 14.124 24.463 3.908) 28.517 6.065 ( 7.935 13.744 -3.759) 16.310 7.788 ( 4.257 7.373 1.747) 8.691 7.912 ( 2.636 4.565 -2.196) 5.711 9.541 ( -4.014 -6.953 8.670) 11.816 10.061 ( -3.539 -6.129 -9.991) 12.244 10.420 ( 2.659 4.606 0.310) 5.327 10.584 ( 0.405 0.702 -7.531) 7.574 11.076 ( 1.553 2.690 8.293) 8.856 11.308 ( -0.945 -1.637 -1.951) 2.717 13.683 ( 3.899 6.754 6.546) 10.182 14.021 ( 1.322 2.289 -5.534) 6.133 18.352 ( 0.002 0.004 3.406) 3.406 18.598 ( -3.909 -6.770 -5.866) 9.773 19.605 ( -0.256 -0.443 7.021) 7.040 19.914 ( -5.528 -9.574 -4.468) 11.924 ======================= 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 2.11e-04 2.11e-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| 1.484 ( -2.778 -3.555 4.523) 6.388 1.834 ( -0.002 2.703 -10.010) 10.369 2.263 ( -2.049 0.099 5.735) 6.091 2.354 ( -1.360 -4.871 -0.145) 5.060 2.563 ( -0.907 -6.362 1.961) 6.719 2.694 ( -1.771 -6.345 -2.112) 6.918 5.254 ( -0.819 2.671 1.546) 3.193 5.278 ( 0.629 0.433 0.760) 1.077 6.264 ( 0.411 33.036 1.721) 33.084 6.392 ( 0.304 28.632 -2.445) 28.737 7.866 ( 6.932 -10.318 1.507) 12.522 7.945 ( 5.850 -11.467 -1.040) 12.915 9.424 ( -0.432 -7.316 9.102) 11.686 9.962 ( -0.146 -6.258 -10.083) 11.868 10.497 ( 0.479 4.804 -1.324) 5.006 10.585 ( -1.178 1.006 -5.762) 5.967 11.129 ( 0.200 4.272 6.086) 7.438 11.271 ( -1.800 -0.613 -0.176) 1.909 13.797 ( 1.790 5.063 5.388) 7.607 14.070 ( 0.354 3.548 -4.356) 5.629 18.360 ( 1.166 -0.200 1.687) 2.061 18.473 ( -2.782 -5.313 -2.370) 6.448 19.614 ( 1.211 0.308 2.800) 3.066 19.751 ( -3.704 -5.932 -2.151) 7.316 ======================= 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 2.11e-04 2.11e-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| 1.439 ( 0.459 -0.795 5.905) 5.976 1.849 ( -1.549 2.683 -10.686) 11.126 2.244 ( -1.090 1.888 4.391) 4.903 2.318 ( 1.029 -1.782 -0.409) 2.097 2.520 ( 3.300 -5.717 2.728) 7.142 2.645 ( 2.509 -4.346 -1.592) 5.265 5.260 ( -1.069 1.852 1.324) 2.515 5.282 ( 0.043 -0.075 0.643) 0.649 6.449 ( -18.392 31.857 1.340) 36.809 6.558 ( -16.793 29.086 -2.290) 33.663 7.865 ( 10.861 -18.812 1.495) 21.774 7.928 ( 10.957 -18.978 -0.561) 21.921 9.382 ( 3.480 -6.027 9.277) 11.597 9.929 ( 3.055 -5.292 -10.194) 11.885 10.530 ( -2.038 3.530 -2.285) 4.672 10.574 ( -0.952 1.649 -4.729) 5.098 11.158 ( -2.216 3.838 4.829) 6.554 11.246 ( -0.399 0.691 0.946) 1.237 13.841 ( -1.805 3.126 5.033) 6.193 14.093 ( -1.847 3.200 -3.992) 5.440 18.394 ( 0.643 -1.114 -0.105) 1.291 18.396 ( 1.357 -2.351 -0.180) 2.720 19.654 ( 1.030 -1.785 0.220) 2.073 19.660 ( 0.437 -0.757 -0.017) 0.875 ======================= 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 2.11e-04 2.11e-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| 1.430 ( -0.845 -1.464 6.763) 6.971 1.879 ( 0.759 1.314 -10.969) 11.073 2.283 ( 0.792 1.372 1.762) 2.370 2.299 ( -0.424 -0.734 -0.064) 0.850 2.445 ( -2.472 -4.282 4.331) 6.573 2.594 ( -1.639 -2.838 -1.499) 3.604 5.277 ( 0.146 0.253 1.009) 1.050 5.279 ( -0.015 -0.026 0.916) 0.917 6.889 ( 14.506 25.125 0.323) 29.013 6.966 ( 13.659 23.658 -2.412) 27.424 7.563 ( -9.677 -16.762 2.260) 19.486 7.627 ( -10.030 -17.372 -0.017) 20.060 9.318 ( -1.551 -2.686 9.447) 9.943 9.873 ( -1.277 -2.212 -10.288) 10.601 10.565 ( 1.158 2.005 -3.093) 3.864 10.592 ( -0.158 -0.274 -4.529) 4.540 11.201 ( 1.508 2.611 4.263) 5.221 11.251 ( -0.746 -1.293 2.031) 2.521 13.875 ( 1.219 2.111 5.046) 5.604 14.129 ( 0.984 1.704 -4.023) 4.479 18.361 ( 0.252 0.437 0.342) 0.610 18.391 ( -1.480 -2.563 -0.710) 3.043 19.625 ( 0.515 0.892 0.789) 1.298 19.662 ( -1.601 -2.773 -0.530) 3.246 ======================= 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 2.11e-04 2.11e-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| 0.715 ( 0.000 0.000 -14.303) 14.303 0.715 ( 0.000 -0.000 -14.303) 14.303 0.715 ( -0.000 0.000 14.303) 14.303 0.715 ( 0.000 -0.000 14.303) 14.303 3.263 ( -0.000 -0.000 -69.728) 69.728 3.263 ( 0.000 -0.000 69.728) 69.728 3.489 ( 0.000 -0.000 -8.967) 8.967 3.489 ( 0.000 -0.000 -8.967) 8.967 3.489 ( 0.000 -0.000 8.967) 8.967 3.489 ( -0.000 0.000 8.967) 8.967 8.015 ( -0.000 0.000 -29.400) 29.400 8.015 ( 0.000 0.000 29.400) 29.400 9.390 ( -0.000 0.000 -13.503) 13.503 9.390 ( -0.000 0.000 -13.503) 13.503 9.390 ( 0.000 0.000 13.503) 13.503 9.390 ( -0.000 0.000 13.503) 13.503 11.514 ( 0.000 0.000 -9.699) 9.699 11.514 ( 0.000 0.000 -9.699) 9.699 11.514 ( 0.000 -0.000 9.699) 9.699 11.514 ( 0.000 -0.000 9.699) 9.699 20.229 ( 0.000 0.000 -4.721) 4.721 20.229 ( 0.000 0.000 4.721) 4.721 21.927 ( -0.000 0.000 -5.159) 5.159 21.927 ( -0.000 0.000 5.159) 5.159 ======================= 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 2.11e-04 2.11e-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| 1.049 ( 22.924 13.235 -11.522) 28.870 1.049 ( 22.924 13.235 11.522) 28.870 1.374 ( 37.383 21.583 -12.526) 44.946 1.374 ( 37.383 21.583 12.526) 44.946 3.305 ( 3.263 1.884 -65.110) 65.219 3.305 ( 3.263 1.884 65.110) 65.219 3.493 ( 0.372 0.215 -9.286) 9.296 3.493 ( 0.372 0.215 9.286) 9.296 3.559 ( 6.788 3.919 -10.834) 13.372 3.559 ( 6.788 3.919 10.834) 13.372 7.650 ( -18.632 -10.757 -14.126) 25.737 7.650 ( -18.632 -10.757 14.126) 25.737 9.419 ( 2.455 1.417 -13.438) 13.734 9.419 ( 2.455 1.417 13.438) 13.734 10.286 ( 51.741 29.873 -37.119) 70.337 10.286 ( 51.741 29.873 37.119) 70.337 11.489 ( -2.052 -1.185 -9.708) 9.993 11.489 ( -2.052 -1.185 9.708) 9.993 11.538 ( 4.364 2.519 -3.593) 6.189 11.538 ( 4.364 2.519 3.593) 6.189 19.972 ( -20.094 -11.601 -2.098) 23.297 19.972 ( -20.094 -11.601 2.098) 23.297 21.663 ( -17.581 -10.150 -16.974) 26.462 21.663 ( -17.581 -10.150 16.974) 26.462 ======================= 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 2.11e-04 2.11e-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| 1.633 ( 24.401 14.088 -10.607) 30.106 1.633 ( 24.401 14.088 10.607) 30.106 2.051 ( 16.270 9.394 -20.323) 27.677 2.051 ( 16.270 9.394 20.323) 27.677 3.353 ( -0.400 -0.231 -41.776) 41.778 3.353 ( -0.400 -0.231 41.776) 41.778 3.513 ( 1.520 0.878 -10.184) 10.334 3.513 ( 1.520 0.878 10.184) 10.334 3.960 ( 29.070 16.784 -4.003) 33.806 3.960 ( 29.070 16.784 4.003) 33.806 7.259 ( -14.893 -8.599 -8.579) 19.218 7.259 ( -14.893 -8.599 8.579) 19.218 9.502 ( 4.321 2.495 -13.249) 14.157 9.502 ( 4.321 2.495 13.249) 14.157 11.000 ( 4.789 2.765 -5.335) 7.684 11.000 ( 4.789 2.765 5.335) 7.684 11.420 ( -3.560 -2.055 -9.691) 10.527 11.420 ( -3.560 -2.055 9.691) 10.527 12.027 ( 36.515 21.082 -40.138) 58.214 12.027 ( 36.515 21.082 40.138) 58.214 19.418 ( -23.265 -13.432 -1.294) 26.895 19.418 ( -23.265 -13.432 1.294) 26.895 21.253 ( -16.189 -9.347 -23.824) 30.282 21.253 ( -16.189 -9.347 23.824) 30.282 ======================= 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 2.11e-04 2.11e-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| 2.156 ( 18.917 10.922 -11.142) 24.521 2.156 ( 18.917 10.922 11.142) 24.521 2.194 ( -1.444 -0.834 -21.769) 21.833 2.194 ( -1.444 -0.834 21.769) 21.833 3.293 ( -4.309 -2.488 -32.632) 33.009 3.293 ( -4.309 -2.488 32.632) 33.009 3.579 ( 4.344 2.508 -11.158) 12.234 3.579 ( 4.344 2.508 11.158) 12.234 4.825 ( 39.456 22.780 -7.915) 46.243 4.825 ( 39.456 22.780 7.915) 46.243 6.936 ( -11.502 -6.641 -4.767) 14.111 6.936 ( -11.502 -6.641 4.767) 14.111 9.615 ( 5.036 2.908 -12.868) 14.121 9.615 ( 5.036 2.908 12.868) 14.121 10.912 ( -7.994 -4.615 -9.077) 12.946 10.912 ( -7.994 -4.615 9.077) 12.946 11.328 ( -4.061 -2.345 -9.638) 10.718 11.328 ( -4.061 -2.345 9.638) 10.718 12.845 ( 29.033 16.762 -40.403) 52.500 12.845 ( 29.033 16.762 40.403) 52.500 18.957 ( -14.949 -8.631 -2.109) 17.390 18.957 ( -14.949 -8.631 2.109) 17.390 20.886 ( -14.944 -8.628 -22.847) 28.632 20.886 ( -14.944 -8.628 22.847) 28.632 ======================= 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 2.11e-04 2.11e-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| 2.075 ( -7.450 -4.301 -15.220) 17.483 2.075 ( -7.450 -4.301 15.220) 17.483 2.510 ( 10.738 6.200 -10.508) 16.253 2.510 ( 10.738 6.200 10.508) 16.253 3.156 ( -7.094 -4.096 -29.622) 30.733 3.156 ( -7.094 -4.096 29.622) 30.733 3.731 ( 8.418 4.860 -10.625) 14.401 3.731 ( 8.418 4.860 10.625) 14.401 5.622 ( 22.022 12.715 -18.864) 31.662 5.622 ( 22.022 12.715 18.864) 31.662 6.823 ( 6.516 3.762 -7.592) 10.689 6.823 ( 6.516 3.762 7.592) 10.689 9.734 ( 4.858 2.804 -12.153) 13.385 9.734 ( 4.858 2.804 12.153) 13.385 10.695 ( -9.479 -5.472 -10.055) 14.863 10.695 ( -9.479 -5.472 10.055) 14.863 11.233 ( -3.833 -2.213 -9.649) 10.616 11.233 ( -3.833 -2.213 9.649) 10.616 13.388 ( 17.085 9.864 -28.238) 34.447 13.388 ( 17.085 9.864 28.238) 34.447 18.701 ( -7.128 -4.116 -7.236) 10.959 18.701 ( -7.128 -4.116 7.236) 10.959 20.540 ( -14.111 -8.147 -20.263) 26.002 20.540 ( -14.111 -8.147 20.263) 26.002 ======================= 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 2.11e-04 2.11e-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| 1.877 ( -8.711 -5.029 -7.109) 12.317 1.877 ( -8.711 -5.029 7.109) 12.317 2.682 ( 4.399 2.540 -7.892) 9.386 2.682 ( 4.399 2.540 7.892) 9.386 2.962 ( -8.993 -5.192 -25.012) 27.082 2.962 ( -8.993 -5.192 25.012) 27.082 3.960 ( 10.220 5.900 -8.128) 14.329 3.960 ( 10.220 5.900 8.128) 14.329 5.778 ( -3.785 -2.185 -19.077) 19.571 5.778 ( -3.785 -2.185 19.077) 19.571 7.314 ( 29.382 16.964 -8.795) 35.049 7.314 ( 29.382 16.964 8.795) 35.049 9.848 ( 4.832 2.790 -11.074) 12.400 9.848 ( 4.832 2.790 11.074) 12.400 10.489 ( -7.430 -4.289 -10.216) 13.340 10.489 ( -7.430 -4.289 10.216) 13.340 11.143 ( -3.856 -2.226 -9.672) 10.648 11.143 ( -3.856 -2.226 9.672) 10.648 13.681 ( 8.068 4.658 -17.969) 20.241 13.681 ( 8.068 4.658 17.969) 20.241 18.591 ( -2.720 -1.570 -9.792) 10.283 18.591 ( -2.720 -1.570 9.792) 10.283 20.224 ( -12.192 -7.039 -16.873) 21.974 20.224 ( -12.192 -7.039 16.873) 21.974 ======================= 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 2.11e-04 2.11e-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| 1.682 ( -7.338 -4.237 -0.228) 8.477 1.682 ( -7.338 -4.237 0.228) 8.477 2.745 ( -8.829 -5.098 -18.582) 21.195 2.745 ( -8.829 -5.098 18.582) 21.195 2.746 ( 1.443 0.833 -5.099) 5.364 2.746 ( 1.443 0.833 5.099) 5.364 4.188 ( 8.465 4.888 -5.655) 11.293 4.188 ( 8.465 4.888 5.655) 11.293 5.643 ( -5.857 -3.382 -12.552) 14.258 5.643 ( -5.857 -3.382 12.552) 14.258 7.996 ( 25.659 14.814 -5.131) 30.069 7.996 ( 25.659 14.814 5.131) 30.069 9.966 ( 5.081 2.934 -9.560) 11.217 9.966 ( 5.081 2.934 9.560) 11.217 10.358 ( -3.439 -1.986 -10.771) 11.480 10.358 ( -3.439 -1.986 10.771) 11.480 11.047 ( -4.266 -2.463 -9.280) 10.507 11.047 ( -4.266 -2.463 9.280) 10.507 13.794 ( 1.953 1.128 -10.998) 11.227 13.794 ( 1.953 1.128 10.998) 11.227 18.550 ( -1.059 -0.612 -8.953) 9.037 18.550 ( -1.059 -0.612 8.953) 9.037 19.972 ( -8.814 -5.089 -12.387) 16.031 19.972 ( -8.814 -5.089 12.387) 16.031 ======================= 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 2.11e-04 2.11e-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| 1.542 ( -4.190 -2.419 -4.182) 6.395 1.542 ( -4.190 -2.419 4.182) 6.395 2.567 ( -5.623 -3.247 -12.781) 14.335 2.567 ( -5.623 -3.247 12.781) 14.335 2.766 ( 0.373 0.215 -2.980) 3.011 2.766 ( 0.373 0.215 2.980) 3.011 4.346 ( 4.655 2.687 -4.148) 6.789 4.346 ( 4.655 2.687 4.148) 6.789 5.533 ( -3.162 -1.826 -7.956) 8.753 5.533 ( -3.162 -1.826 7.956) 8.753 8.472 ( 13.695 7.907 -3.452) 16.186 8.472 ( 13.695 7.907 3.452) 16.186 10.079 ( 4.000 2.309 -7.044) 8.423 10.079 ( 4.000 2.309 7.044) 8.423 10.321 ( -0.081 -0.047 -11.751) 11.752 10.321 ( -0.081 -0.047 11.751) 11.752 10.949 ( -3.522 -2.033 -7.862) 8.852 10.949 ( -3.522 -2.033 7.862) 8.852 13.802 ( -0.657 -0.379 -6.900) 6.942 13.802 ( -0.657 -0.379 6.900) 6.942 18.532 ( -0.539 -0.311 -5.740) 5.774 18.532 ( -0.539 -0.311 5.740) 5.774 19.813 ( -4.491 -2.593 -6.942) 8.665 19.813 ( -4.491 -2.593 6.942) 8.665 ======================= 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 2.11e-04 2.11e-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| 1.491 ( 0.000 0.000 -5.619) 5.619 1.491 ( 0.000 0.000 5.619) 5.619 2.497 ( 0.000 0.000 -10.408) 10.408 2.497 ( 0.000 0.000 10.408) 10.408 2.769 ( 0.000 0.000 -2.007) 2.007 2.769 ( 0.000 0.000 2.007) 2.007 4.402 ( 0.000 0.000 -3.655) 3.655 4.402 ( 0.000 0.000 3.655) 3.655 5.496 ( 0.000 0.000 -6.208) 6.208 5.496 ( 0.000 0.000 6.208) 6.208 8.635 ( 0.000 0.000 -2.984) 2.984 8.635 ( 0.000 0.000 2.984) 2.984 10.132 ( 0.000 0.000 -4.480) 4.480 10.132 ( 0.000 0.000 4.480) 4.480 10.326 ( 0.000 0.000 -12.273) 12.273 10.326 ( 0.000 0.000 12.273) 12.273 10.903 ( 0.000 0.000 -6.322) 6.322 10.903 ( 0.000 0.000 6.322) 6.322 13.789 ( 0.000 0.000 -5.504) 5.504 13.789 ( 0.000 0.000 5.504) 5.504 18.525 ( 0.000 0.000 -3.150) 3.150 18.525 ( 0.000 0.000 3.150) 3.150 19.760 ( 0.000 0.000 -2.907) 2.907 19.760 ( 0.000 0.000 2.907) 2.907 ======================= 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 2.11e-04 2.11e-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| 1.498 ( 15.330 26.553 -10.580) 32.435 1.498 ( 15.330 26.553 10.580) 32.435 1.914 ( 13.268 22.981 -17.877) 31.996 1.914 ( 13.268 22.981 17.877) 31.996 3.350 ( 0.605 1.047 -47.553) 47.568 3.350 ( 0.605 1.047 47.553) 47.568 3.507 ( 0.798 1.381 -10.241) 10.364 3.507 ( 0.798 1.381 10.241) 10.364 3.790 ( 12.494 21.639 -4.849) 25.453 3.790 ( 12.494 21.639 4.849) 25.453 7.354 ( -9.051 -15.676 -9.496) 20.441 7.354 ( -9.051 -15.676 9.496) 20.441 9.479 ( 2.470 4.278 -13.262) 14.152 9.479 ( 2.470 4.278 13.262) 14.152 10.936 ( 9.673 16.754 -14.095) 23.936 10.936 ( 9.673 16.754 14.095) 23.936 11.446 ( -1.689 -2.925 -9.510) 10.092 11.446 ( -1.689 -2.925 9.510) 10.092 11.803 ( 17.238 29.857 -29.702) 45.506 11.803 ( 17.238 29.857 29.702) 45.506 19.570 ( -14.003 -24.253 -1.008) 28.023 19.570 ( -14.003 -24.253 1.008) 28.023 21.358 ( -9.735 -16.862 -23.226) 30.308 21.358 ( -9.735 -16.862 23.226) 30.308 ======================= 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 2.11e-04 2.11e-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| 2.032 ( 14.491 21.871 -10.791) 28.369 2.032 ( 14.491 21.871 10.791) 28.369 2.182 ( 3.169 2.644 -22.157) 22.538 2.182 ( 3.169 2.644 22.157) 22.538 3.324 ( -2.346 -2.743 -33.663) 33.856 3.324 ( -2.346 -2.743 33.663) 33.856 3.561 ( 2.406 4.332 -11.534) 12.553 3.561 ( 2.406 4.332 11.534) 12.553 4.469 ( 29.582 31.405 -5.137) 43.448 4.469 ( 29.582 31.405 5.137) 43.448 7.037 ( -9.990 -12.043 -6.244) 16.847 7.037 ( -9.990 -12.043 6.244) 16.847 9.587 ( 3.597 5.598 -12.923) 14.535 9.587 ( 3.597 5.598 12.923) 14.535 10.972 ( -4.603 -5.251 -6.896) 9.814 10.972 ( -4.603 -5.251 6.896) 9.814 11.373 ( -3.194 -2.514 -9.474) 10.309 11.373 ( -3.194 -2.514 9.474) 10.309 12.565 ( 25.677 27.855 -43.870) 57.964 12.565 ( 25.677 27.855 43.870) 57.964 19.097 ( -13.775 -15.919 -0.371) 21.054 19.097 ( -13.775 -15.919 0.371) 21.054 21.012 ( -11.506 -13.367 -23.522) 29.400 21.012 ( -11.506 -13.367 23.522) 29.400 ======================= 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 2.11e-04 2.11e-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| 2.133 ( -4.339 -4.636 -18.356) 19.423 2.133 ( -4.339 -4.636 18.356) 19.423 2.444 ( 8.766 14.359 -10.781) 19.981 2.444 ( 8.766 14.359 10.781) 19.981 3.219 ( -5.005 -4.631 -30.047) 30.811 3.219 ( -5.005 -4.631 30.047) 30.811 3.700 ( 5.000 10.253 -11.472) 16.178 3.700 ( 5.000 10.253 11.472) 16.178 5.325 ( 29.315 23.660 -13.526) 40.026 5.325 ( 29.315 23.660 13.526) 40.026 6.802 ( -3.371 -4.891 -2.905) 6.613 6.802 ( -3.371 -4.891 2.905) 6.613 9.712 ( 3.356 6.209 -12.393) 14.262 9.712 ( 3.356 6.209 12.393) 14.262 10.782 ( -7.908 -7.836 -9.397) 14.569 10.782 ( -7.908 -7.836 9.397) 14.569 11.287 ( -3.868 -1.552 -9.449) 10.327 11.287 ( -3.868 -1.552 9.449) 10.327 13.184 ( 18.818 15.188 -33.271) 41.131 13.184 ( 18.818 15.188 33.271) 41.131 18.779 ( -8.188 -7.980 -5.394) 12.642 18.779 ( -8.188 -7.980 5.394) 12.642 20.672 ( -12.037 -11.812 -21.381) 27.232 20.672 ( -12.037 -11.812 21.381) 27.232 ======================= 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 2.11e-04 2.11e-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| 1.966 ( -7.408 -5.927 -10.747) 14.335 1.966 ( -7.408 -5.927 10.747) 14.335 2.651 ( 3.537 5.621 -8.402) 10.710 2.651 ( 3.537 5.621 8.402) 10.710 3.055 ( -7.329 -5.511 -26.236) 27.793 3.055 ( -7.329 -5.511 26.236) 27.793 3.941 ( 5.905 16.249 -9.110) 19.543 3.941 ( 5.905 16.249 9.110) 19.543 5.774 ( 4.215 1.852 -21.369) 21.859 5.774 ( 4.215 1.852 21.369) 21.859 7.000 ( 22.202 13.458 -10.228) 27.904 7.000 ( 22.202 13.458 10.228) 27.904 9.830 ( 2.788 6.064 -11.589) 13.373 9.830 ( 2.788 6.064 11.589) 13.373 10.560 ( -7.495 -7.313 -9.667) 14.251 10.560 ( -7.495 -7.313 9.667) 14.251 11.205 ( -4.197 -0.569 -9.424) 10.332 11.205 ( -4.197 -0.569 9.424) 10.332 13.562 ( 11.353 6.886 -22.010) 25.705 13.562 ( 11.353 6.886 22.010) 25.705 18.622 ( -3.581 -3.416 -9.167) 10.418 18.622 ( -3.581 -3.416 9.167) 10.418 20.347 ( -11.387 -10.261 -18.403) 23.950 20.347 ( -11.387 -10.261 18.403) 23.950 ======================= 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 2.11e-04 2.11e-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| 1.772 ( -7.666 -4.890 -3.131) 9.617 1.772 ( -7.666 -4.890 3.131) 9.617 2.706 ( 0.447 -1.981 -6.423) 6.736 2.706 ( 0.447 -1.981 6.423) 6.736 2.865 ( -7.539 -3.265 -17.824) 19.626 2.865 ( -7.539 -3.265 17.824) 19.626 4.211 ( 3.477 18.620 -6.390) 19.990 4.211 ( 3.477 18.620 6.390) 19.990 5.707 ( -5.371 -4.015 -15.385) 16.783 5.707 ( -5.371 -4.015 15.385) 16.783 7.656 ( 28.944 15.337 -6.497) 33.394 7.656 ( 28.944 15.337 6.497) 33.394 9.939 ( 3.066 5.187 -10.504) 12.110 9.939 ( 3.066 5.187 10.504) 12.110 10.384 ( -4.514 -5.318 -9.711) 11.957 10.384 ( -4.514 -5.318 9.711) 11.957 11.122 ( -4.942 0.172 -9.204) 10.449 11.122 ( -4.942 0.172 9.204) 10.449 13.750 ( 4.952 2.278 -13.777) 14.816 13.750 ( 4.952 2.278 13.777) 14.816 18.558 ( -1.235 -1.670 -9.705) 9.924 18.558 ( -1.235 -1.670 9.705) 9.924 20.067 ( -9.198 -7.991 -14.464) 18.912 20.067 ( -9.198 -7.991 14.464) 18.912 ======================= 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 2.11e-04 2.11e-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| 1.608 ( -5.910 -2.673 -2.569) 6.976 1.608 ( -5.910 -2.673 2.569) 6.976 2.603 ( -4.476 -7.111 -12.138) 14.762 2.603 ( -4.476 -7.111 12.138) 14.762 2.783 ( -1.554 0.777 -4.803) 5.108 2.783 ( -1.554 0.777 4.803) 5.108 4.427 ( -0.855 18.101 -4.613) 18.699 4.427 ( -0.855 18.101 4.613) 18.699 5.581 ( -4.461 -2.271 -9.873) 11.070 5.581 ( -4.461 -2.271 9.873) 11.070 8.239 ( 21.258 8.306 -3.919) 23.157 8.239 ( 21.258 8.306 3.919) 23.157 10.044 ( 3.794 3.075 -8.758) 10.028 10.044 ( 3.794 3.075 8.758) 10.028 10.297 ( -0.720 -2.829 -9.467) 9.907 10.297 ( -0.720 -2.829 9.467) 9.907 11.034 ( -5.539 1.222 -8.300) 10.053 11.034 ( -5.539 1.222 8.300) 10.053 13.807 ( 0.478 0.528 -8.550) 8.580 13.807 ( 0.478 0.528 8.550) 8.580 18.530 ( -0.348 -1.390 -7.314) 7.453 18.530 ( -0.348 -1.390 7.314) 7.453 19.865 ( -5.685 -5.111 -9.412) 12.126 19.865 ( -5.685 -5.112 9.412) 12.126 ======================= 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 2.11e-04 2.11e-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| 1.516 ( -2.686 -0.018 -5.459) 6.084 1.516 ( -2.686 -0.018 5.459) 6.084 2.484 ( -1.242 -4.356 -9.527) 10.549 2.484 ( -1.242 -4.356 9.527) 10.549 2.774 ( -0.191 -0.001 -2.484) 2.492 2.774 ( -0.191 -0.001 2.484) 2.492 4.544 ( -5.886 16.004 -3.787) 17.467 4.544 ( -5.886 16.004 3.787) 17.467 5.511 ( -1.938 -0.010 -6.832) 7.101 5.511 ( -1.938 -0.010 6.832) 7.101 8.553 ( 8.953 -0.158 -2.907) 9.414 8.553 ( 8.953 -0.158 2.907) 9.414 10.123 ( 2.836 -0.356 -4.548) 5.372 10.123 ( 2.836 -0.356 4.548) 5.372 10.283 ( 0.939 -1.427 -6.939) 7.146 10.283 ( 0.939 -1.427 6.939) 7.146 10.965 ( -4.210 3.283 -6.561) 8.459 10.965 ( -4.210 3.283 6.561) 8.459 13.803 ( -0.946 0.803 -5.941) 6.070 13.803 ( -0.946 0.803 5.941) 6.070 18.515 ( 0.284 -1.292 -3.726) 3.954 18.515 ( 0.284 -1.292 3.726) 3.954 19.762 ( -1.579 -2.235 -4.021) 4.864 19.762 ( -1.579 -2.235 4.021) 4.864 ======================= 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 2.11e-04 2.11e-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| 2.146 ( -2.577 -4.463 -19.419) 20.091 2.146 ( -2.577 -4.463 19.419) 20.091 2.449 ( 9.062 15.695 -10.714) 21.053 2.449 ( 9.062 15.695 10.714) 21.053 3.240 ( -3.102 -5.373 -29.605) 30.248 3.240 ( -3.102 -5.373 29.605) 30.248 3.718 ( 6.588 11.412 -11.955) 17.792 3.718 ( 6.588 11.412 11.955) 17.792 5.167 ( 19.456 33.699 -11.300) 40.520 5.167 ( 19.456 33.699 11.300) 40.520 6.810 ( -4.756 -8.238 -0.654) 9.535 6.810 ( -4.756 -8.238 0.654) 9.535 9.718 ( 3.895 6.747 -12.388) 14.634 9.718 ( 3.895 6.747 12.388) 14.634 10.813 ( -5.482 -9.495 -8.675) 13.981 10.813 ( -5.482 -9.495 8.675) 13.981 11.318 ( -1.595 -2.763 -9.261) 9.795 11.318 ( -1.595 -2.763 9.261) 9.795 13.084 ( 12.555 21.746 -35.319) 43.336 13.084 ( 12.555 21.746 35.319) 43.336 18.814 ( -6.384 -11.057 -4.664) 13.592 18.814 ( -6.384 -11.057 4.664) 13.592 20.719 ( -8.549 -14.807 -21.761) 27.675 20.719 ( -8.549 -14.807 21.761) 27.675 ======================= 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 2.11e-04 2.11e-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| 2.014 ( -5.187 -6.676 -13.093) 15.585 2.014 ( -5.187 -6.676 13.093) 15.585 2.658 ( 2.651 5.536 -7.761) 9.895 2.658 ( 2.651 5.536 7.761) 9.895 3.105 ( -5.089 -6.320 -25.708) 26.958 3.105 ( -5.089 -6.320 25.708) 26.958 4.025 ( 8.147 20.852 -9.373) 24.270 4.025 ( 8.147 20.852 9.373) 24.270 5.696 ( 9.626 10.126 -20.931) 25.166 5.696 ( 9.626 10.126 20.931) 25.166 6.828 ( 10.295 9.597 -9.232) 16.832 6.828 ( 10.295 9.597 9.232) 16.832 9.849 ( 2.843 6.377 -11.855) 13.759 9.849 ( 2.843 6.377 11.855) 13.759 10.606 ( -6.585 -8.639 -8.787) 13.972 10.606 ( -6.585 -8.639 8.787) 13.972 11.261 ( -2.519 -1.064 -8.992) 9.399 11.261 ( -2.519 -1.064 8.992) 9.399 13.452 ( 10.079 10.807 -24.672) 28.759 13.452 ( 10.079 10.807 24.672) 28.759 18.644 ( -3.660 -5.149 -8.608) 10.677 18.644 ( -3.660 -5.149 8.608) 10.677 20.414 ( -9.393 -12.964 -19.158) 24.967 20.414 ( -9.393 -12.964 19.158) 24.967 ======================= 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 2.11e-04 2.11e-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| 1.843 ( -6.294 -5.787 -5.689) 10.269 1.843 ( -6.294 -5.787 5.689) 10.269 2.688 ( -0.676 -2.208 -4.250) 4.836 2.688 ( -0.676 -2.208 4.250) 4.837 2.941 ( -5.904 -5.323 -18.151) 19.815 2.941 ( -5.904 -5.323 18.151) 19.815 4.389 ( 4.544 25.995 -6.567) 27.194 4.389 ( 4.544 25.995 6.567) 27.194 5.746 ( -2.981 -2.936 -17.840) 18.324 5.746 ( -2.981 -2.936 17.840) 18.324 7.327 ( 24.787 16.817 -7.912) 30.980 7.327 ( 24.787 16.817 7.912) 30.980 9.942 ( 1.870 3.351 -11.504) 12.127 9.942 ( 1.870 3.351 11.504) 12.127 10.424 ( -5.470 -4.721 -8.152) 10.893 10.424 ( -5.470 -4.721 8.152) 10.893 11.205 ( -3.485 0.442 -8.598) 9.289 11.205 ( -3.485 0.442 8.598) 9.289 13.677 ( 6.554 4.591 -16.097) 17.977 13.677 ( 6.554 4.591 16.097) 17.977 18.561 ( -1.610 -2.590 -9.921) 10.379 18.561 ( -1.610 -2.590 9.921) 10.379 20.130 ( -8.503 -10.475 -15.668) 20.676 20.130 ( -8.503 -10.475 15.668) 20.676 ======================= 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 2.11e-04 2.11e-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| 1.685 ( -5.826 -3.314 -0.806) 6.751 1.685 ( -5.826 -3.314 0.806) 6.751 2.597 ( -3.506 -7.223 -7.936) 11.290 2.597 ( -3.506 -7.223 7.936) 11.290 2.817 ( -3.009 -2.634 -7.415) 8.424 2.817 ( -3.009 -2.634 7.415) 8.424 4.694 ( -1.153 26.503 -5.077) 27.010 4.694 ( -1.153 26.503 5.077) 27.010 5.647 ( -4.717 -0.740 -11.914) 12.835 5.647 ( -4.717 -0.740 11.914) 12.835 7.915 ( 23.930 9.253 -4.500) 26.048 7.915 ( 23.930 9.253 4.500) 26.048 9.983 ( 2.691 -2.883 -11.525) 12.181 9.983 ( 2.691 -2.883 11.525) 12.181 10.331 ( -3.226 1.721 -6.770) 7.695 10.331 ( -3.226 1.721 6.770) 7.695 11.145 ( -4.556 1.820 -7.810) 9.223 11.145 ( -4.556 1.820 7.810) 9.223 13.791 ( 2.712 2.189 -10.306) 10.879 13.791 ( 2.712 2.189 10.306) 10.879 18.519 ( -0.608 -2.162 -8.297) 8.595 18.519 ( -0.608 -2.162 8.297) 8.595 19.907 ( -6.077 -7.316 -11.099) 14.617 19.907 ( -6.077 -7.316 11.099) 14.617 ======================= 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 2.11e-04 2.11e-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| 1.577 ( -4.017 -0.361 -5.056) 6.468 1.577 ( -4.017 -0.361 5.056) 6.468 2.461 ( -2.592 -6.389 -7.432) 10.138 2.461 ( -2.592 -6.389 7.432) 10.138 2.766 ( -0.250 -2.445 -3.318) 4.129 2.766 ( -0.250 -2.445 3.318) 4.129 4.883 ( -6.666 23.647 -4.536) 24.983 4.883 ( -6.666 23.647 4.536) 24.983 5.581 ( -4.490 4.038 -8.373) 10.323 5.581 ( -4.490 4.038 8.373) 10.323 8.323 ( 15.961 -0.471 -2.827) 16.216 8.323 ( 15.961 -0.471 2.827) 16.216 9.994 ( 4.878 -7.656 -11.795) 14.884 9.994 ( 4.878 -7.656 11.795) 14.884 10.326 ( -2.090 5.169 -4.515) 7.174 10.326 ( -2.090 5.169 4.515) 7.174 11.087 ( -4.752 3.592 -6.291) 8.664 11.087 ( -4.752 3.592 6.291) 8.664 13.832 ( -0.280 2.172 -6.976) 7.312 13.832 ( -0.280 2.172 6.976) 7.312 18.492 ( 0.139 -2.292 -4.813) 5.332 18.492 ( 0.139 -2.292 4.813) 5.332 19.769 ( -2.753 -4.123 -5.823) 7.647 19.769 ( -2.753 -4.123 5.823) 7.647 ======================= 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 2.11e-04 2.11e-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| 1.539 ( -1.182 2.048 -6.493) 6.910 1.539 ( -1.182 2.048 6.493) 6.910 2.402 ( 1.966 -3.406 -6.184) 7.329 2.402 ( 1.966 -3.406 6.184) 7.329 2.752 ( 1.284 -2.224 -2.424) 3.532 2.752 ( 1.284 -2.224 2.424) 3.532 4.944 ( -11.599 20.091 -4.415) 23.615 4.944 ( -11.599 20.091 4.415) 23.615 5.564 ( -3.929 6.805 -7.296) 10.722 5.564 ( -3.929 6.805 7.296) 10.722 8.463 ( 4.947 -8.569 -2.330) 10.165 8.463 ( 4.947 -8.569 2.330) 10.165 9.999 ( 5.425 -9.396 -11.963) 16.150 9.999 ( 5.425 -9.396 11.963) 16.150 10.338 ( -2.846 4.930 -2.486) 6.212 10.338 ( -2.846 4.930 2.486) 6.212 11.061 ( -3.133 5.427 -5.089) 8.072 11.061 ( -3.133 5.427 5.089) 8.072 13.838 ( -1.449 2.509 -5.875) 6.550 13.838 ( -1.449 2.509 5.875) 6.550 18.480 ( 1.141 -1.976 -2.022) 3.049 18.480 ( 1.141 -1.976 2.022) 3.049 19.723 ( 0.896 -1.552 -1.730) 2.491 19.723 ( 0.896 -1.552 1.730) 2.491 ======================= 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 2.11e-04 2.11e-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| 1.870 ( -4.040 -6.998 -6.768) 10.541 1.870 ( -4.040 -6.998 6.768) 10.541 2.683 ( -1.382 -2.394 -2.143) 3.498 2.683 ( -1.382 -2.394 2.143) 3.498 2.966 ( -4.004 -6.935 -18.122) 19.813 2.966 ( -4.004 -6.935 18.122) 19.813 4.498 ( 13.519 23.415 -6.412) 27.787 4.498 ( 13.519 23.415 6.412) 27.787 5.756 ( -0.950 -1.646 -18.886) 18.981 5.756 ( -0.950 -1.646 18.886) 18.981 7.181 ( 12.787 22.148 -8.584) 26.977 7.181 ( 12.787 22.148 8.584) 26.977 9.941 ( 1.093 1.894 -11.909) 12.108 9.941 ( 1.093 1.894 11.909) 12.108 10.455 ( -3.064 -5.307 -7.411) 9.616 10.455 ( -3.064 -5.307 7.411) 9.616 11.241 ( -0.570 -0.987 -8.232) 8.311 11.241 ( -0.570 -0.987 8.232) 8.311 13.637 ( 4.293 7.435 -17.041) 19.081 13.637 ( 4.293 7.435 17.041) 19.081 18.562 ( -1.735 -3.004 -9.949) 10.537 18.562 ( -1.735 -3.004 9.949) 10.537 20.152 ( -6.976 -12.082 -16.063) 21.276 20.152 ( -6.976 -12.082 16.063) 21.276 ======================= 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 2.11e-04 2.11e-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| 1.736 ( -4.134 -4.445 -0.489) 6.090 1.736 ( -4.134 -4.445 0.489) 6.090 2.587 ( -3.505 -6.668 -3.593) 8.346 2.587 ( -3.505 -6.668 3.593) 8.346 2.833 ( -3.466 -5.316 -9.036) 11.042 2.833 ( -3.466 -5.316 9.036) 11.042 4.926 ( 5.976 23.405 -4.714) 24.611 4.926 ( 5.976 23.405 4.714) 24.611 5.723 ( -1.688 2.718 -13.019) 13.407 5.723 ( -1.688 2.718 13.019) 13.407 7.644 ( 16.992 13.163 -5.167) 22.106 7.644 ( 16.992 13.163 5.167) 22.106 9.920 ( -0.835 -5.022 -12.405) 13.409 9.920 ( -0.835 -5.022 12.405) 13.409 10.402 ( -1.436 2.030 -5.617) 6.143 10.402 ( -1.436 2.030 5.617) 6.143 11.218 ( -1.863 0.693 -7.163) 7.433 11.218 ( -1.863 0.693 7.163) 7.433 13.766 ( 3.488 4.362 -11.466) 12.754 13.766 ( 3.488 4.362 11.466) 12.754 18.510 ( -1.137 -2.459 -8.757) 9.166 18.510 ( -1.137 -2.459 8.757) 9.166 19.929 ( -5.727 -8.802 -11.937) 15.899 19.929 ( -5.727 -8.802 11.937) 15.899 ======================= 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 2.11e-04 2.11e-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| 1.638 ( -3.449 -1.279 -4.597) 5.887 1.638 ( -3.449 -1.279 4.597) 5.887 2.448 ( -3.496 -6.646 -4.628) 8.821 2.448 ( -3.496 -6.646 4.628) 8.821 2.739 ( -1.248 -4.874 -4.268) 6.597 2.739 ( -1.248 -4.874 4.268) 6.597 5.160 ( -1.057 14.091 -3.572) 14.575 5.160 ( -1.057 14.091 3.572) 14.575 5.781 ( -4.115 17.561 -8.015) 19.738 5.781 ( -4.115 17.561 8.015) 19.738 8.016 ( 16.261 0.104 -3.007) 16.537 8.016 ( 16.261 0.104 3.008) 16.537 9.848 ( 1.309 -8.378 -12.770) 15.328 9.848 ( 1.309 -8.378 12.770) 15.328 10.417 ( -1.469 4.805 -3.968) 6.403 10.417 ( -1.469 4.805 3.968) 6.403 11.190 ( -2.946 2.424 -5.614) 6.788 11.190 ( -2.946 2.424 5.614) 6.788 13.853 ( 1.467 3.848 -7.996) 8.994 13.853 ( 1.467 3.848 7.996) 8.994 18.468 ( -0.543 -2.741 -5.670) 6.321 18.468 ( -0.543 -2.741 5.670) 6.321 19.774 ( -3.356 -5.396 -7.107) 9.533 19.774 ( -3.356 -5.396 7.107) 9.533 ======================= 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 2.11e-04 2.11e-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| 1.589 ( -2.111 1.273 -7.454) 7.851 1.589 ( -2.111 1.273 7.454) 7.851 2.351 ( -0.694 -4.035 -3.531) 5.407 2.351 ( -0.694 -4.035 3.531) 5.407 2.690 ( 1.291 -4.655 -2.866) 5.616 2.690 ( 1.291 -4.655 2.866) 5.616 5.223 ( -3.029 7.250 -2.825) 8.350 5.223 ( -3.029 7.250 2.825) 8.350 5.880 ( -11.440 25.995 -5.616) 28.951 5.880 ( -11.440 25.995 5.616) 28.951 8.211 ( 11.515 -10.449 -2.003) 15.678 8.211 ( 11.515 -10.449 2.003) 15.678 9.807 ( 4.238 -9.205 -13.099) 16.561 9.807 ( 4.238 -9.205 13.099) 16.561 10.436 ( -2.055 4.609 -2.242) 5.522 10.436 ( -2.055 4.609 2.242) 5.522 11.169 ( -3.021 4.035 -3.866) 6.352 11.169 ( -3.021 4.035 3.866) 6.352 13.897 ( -1.006 3.895 -6.352) 7.518 13.897 ( -1.006 3.895 6.352) 7.518 18.440 ( 0.598 -2.604 -2.084) 3.388 18.440 ( 0.598 -2.604 2.084) 3.388 19.698 ( -0.549 -2.667 -2.377) 3.614 19.698 ( -0.549 -2.667 2.377) 3.614 ======================= 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 2.11e-04 2.11e-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| 1.664 ( -1.498 -2.594 -4.378) 5.304 1.664 ( -1.498 -2.594 4.378) 5.304 2.446 ( -3.702 -6.413 -2.643) 7.863 2.446 ( -3.702 -6.413 2.643) 7.863 2.722 ( -3.040 -5.266 -4.824) 7.761 2.722 ( -3.040 -5.266 4.824) 7.761 5.233 ( 3.587 6.213 -1.196) 7.273 5.233 ( 3.587 6.213 1.196) 7.273 5.944 ( 10.441 18.084 -6.515) 21.874 5.944 ( 10.441 18.084 6.515) 21.874 7.847 ( 3.626 6.280 -3.246) 7.945 7.847 ( 3.626 6.280 3.246) 7.945 9.792 ( -3.665 -6.349 -12.932) 14.865 9.792 ( -3.665 -6.349 12.932) 14.865 10.457 ( 1.465 2.537 -3.574) 4.622 10.457 ( 1.465 2.537 3.574) 4.622 11.230 ( 0.277 0.479 -5.265) 5.294 11.230 ( 0.277 0.479 5.265) 5.294 13.859 ( 2.616 4.531 -8.417) 9.911 13.859 ( 2.616 4.531 8.417) 9.911 18.458 ( -1.464 -2.535 -5.986) 6.663 18.458 ( -1.464 -2.535 5.986) 6.663 19.777 ( -3.412 -5.911 -7.555) 10.181 19.777 ( -3.412 -5.911 7.555) 10.181 ======================= 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 2.11e-04 2.11e-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 ( -1.211 0.012 -8.171) 8.260 1.627 ( -1.211 0.012 8.171) 8.260 2.340 ( -2.120 -3.667 -1.537) 4.506 2.340 ( -2.120 -3.667 1.537) 4.506 2.629 ( -0.919 -5.379 -3.446) 6.454 2.629 ( -0.919 -5.379 3.446) 6.454 5.282 ( -0.273 1.400 -0.618) 1.555 5.282 ( -0.273 1.400 0.618) 1.555 6.323 ( 0.354 30.583 -3.345) 30.767 6.323 ( 0.354 30.583 3.345) 30.767 7.909 ( 6.484 -10.503 -2.081) 12.518 7.909 ( 6.484 -10.503 2.081) 12.518 9.686 ( -0.277 -6.706 -13.414) 14.999 9.686 ( -0.277 -6.706 13.414) 14.999 10.495 ( -0.235 2.629 -1.845) 3.220 10.495 ( -0.235 2.629 1.845) 3.220 11.237 ( -0.916 2.013 -3.198) 3.888 11.237 ( -0.916 2.013 3.198) 3.888 13.941 ( 1.080 4.304 -6.784) 8.107 13.941 ( 1.080 4.304 6.784) 8.107 18.412 ( -0.597 -2.517 -2.799) 3.811 18.412 ( -0.597 -2.517 2.799) 3.811 19.687 ( -1.472 -3.088 -3.430) 4.845 19.687 ( -1.472 -3.088 3.430) 4.845 ======================= 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 2.11e-04 2.11e-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| 1.617 ( -0.695 1.205 -9.688) 9.788 1.617 ( -0.695 1.205 9.688) 9.788 2.301 ( 0.511 -0.886 -1.266) 1.628 2.301 ( 0.511 -0.886 1.266) 1.628 2.591 ( 2.523 -4.371 -3.147) 5.948 2.591 ( 2.523 -4.371 3.147) 5.948 5.285 ( -0.507 0.878 -0.603) 1.180 5.285 ( -0.507 0.878 0.603) 1.180 6.497 ( -17.431 30.192 -2.816) 34.976 6.497 ( -17.431 30.192 2.816) 34.976 7.903 ( 10.692 -18.519 -1.639) 21.446 7.903 ( 10.692 -18.519 1.639) 21.446 9.649 ( 3.240 -5.613 -13.645) 15.106 9.649 ( 3.240 -5.613 13.645) 15.106 10.506 ( -1.276 2.209 -0.853) 2.690 10.506 ( -1.276 2.209 0.853) 2.690 11.240 ( -1.489 2.579 -1.963) 3.567 11.240 ( -1.489 2.579 1.963) 3.567 13.974 ( -1.821 3.153 -6.282) 7.261 13.974 ( -1.821 3.153 6.282) 7.261 18.393 ( 1.021 -1.768 -0.053) 2.042 18.393 ( 1.021 -1.768 0.053) 2.042 19.658 ( 0.724 -1.254 -0.168) 1.458 19.658 ( 0.724 -1.254 0.168) 1.458 ======================= 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 2.11e-04 2.11e-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| 1.630 ( 0.081 0.141 -10.709) 10.710 1.630 ( 0.081 0.141 10.709) 10.710 2.298 ( -0.389 -0.673 -0.116) 0.786 2.298 ( -0.389 -0.673 0.116) 0.786 2.539 ( -1.557 -2.697 -3.520) 4.700 2.539 ( -1.557 -2.697 3.520) 4.700 5.292 ( 0.026 0.046 -0.019) 0.056 5.292 ( 0.026 0.046 0.019) 0.056 6.913 ( 13.538 23.448 -1.926) 27.144 6.913 ( 13.538 23.448 1.926) 27.144 7.611 ( -9.262 -16.042 -1.598) 18.592 7.611 ( -9.262 -16.042 1.598) 18.592 9.590 ( -1.403 -2.430 -13.852) 14.133 9.590 ( -1.403 -2.430 13.852) 14.133 10.528 ( 0.424 0.735 -0.523) 0.997 10.528 ( 0.424 0.735 0.523) 0.997 11.267 ( 0.445 0.770 -1.118) 1.429 11.267 ( 0.445 0.770 1.118) 1.429 14.009 ( 1.100 1.905 -6.317) 6.689 14.009 ( 1.100 1.905 6.317) 6.689 18.373 ( -0.601 -1.041 -0.735) 1.409 18.373 ( -0.601 -1.041 0.735) 1.409 19.646 ( -0.564 -0.977 -0.925) 1.459 19.646 ( -0.564 -0.977 0.925) 1.459 =================== 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 1670.577 1670.577 369.629 -0.000 0.000 0.000 3/24576 20.0 429.147 429.147 299.425 -0.000 0.000 0.000 3/24576 30.0 247.709 247.709 288.464 -0.000 0.000 0.000 3/24576 40.0 182.130 182.130 244.200 0.000 0.000 0.000 3/24576 50.0 143.933 143.933 202.863 0.000 0.000 0.000 3/24576 60.0 117.547 117.547 169.544 0.000 0.000 0.000 3/24576 70.0 97.977 97.977 143.190 0.000 0.000 0.000 3/24576 80.0 83.012 83.012 122.323 0.000 0.000 0.000 3/24576 90.0 71.382 71.382 105.728 0.000 0.000 0.000 3/24576 100.0 62.227 62.227 92.444 0.000 0.000 0.000 3/24576 110.0 54.928 54.928 81.716 0.000 0.000 0.000 3/24576 120.0 49.032 49.032 72.964 0.000 0.000 0.000 3/24576 130.0 44.204 44.204 65.746 0.000 0.000 0.000 3/24576 140.0 40.201 40.201 59.726 0.000 0.000 0.000 3/24576 150.0 36.840 36.840 54.652 0.000 0.000 0.000 3/24576 160.0 33.987 33.987 50.332 0.000 0.000 0.000 3/24576 170.0 31.540 31.540 46.618 0.000 0.000 0.000 3/24576 180.0 29.420 29.420 43.399 0.000 0.000 0.000 3/24576 190.0 27.568 27.568 40.585 0.000 0.000 0.000 3/24576 200.0 25.938 25.938 38.107 0.000 0.000 0.000 3/24576 210.0 24.492 24.492 35.911 0.000 0.000 0.000 3/24576 220.0 23.201 23.201 33.953 0.000 0.000 0.000 3/24576 230.0 22.042 22.042 32.197 0.000 0.000 0.000 3/24576 240.0 20.996 20.996 30.613 0.000 0.000 0.000 3/24576 250.0 20.047 20.047 29.179 0.000 0.000 0.000 3/24576 260.0 19.182 19.182 27.875 0.000 0.000 0.000 3/24576 270.0 18.391 18.391 26.683 0.000 0.000 0.000 3/24576 280.0 17.664 17.664 25.591 0.000 0.000 0.000 3/24576 290.0 16.993 16.993 24.585 0.000 0.000 0.000 3/24576 300.0 16.373 16.373 23.657 0.000 0.000 0.000 3/24576 310.0 15.798 15.798 22.798 0.000 0.000 0.000 3/24576 320.0 15.263 15.263 22.000 0.000 0.000 0.000 3/24576 330.0 14.764 14.764 21.257 0.000 0.000 0.000 3/24576 340.0 14.297 14.297 20.564 0.000 0.000 0.000 3/24576 350.0 13.860 13.860 19.916 0.000 0.000 0.000 3/24576 360.0 13.449 13.449 19.308 0.000 0.000 0.000 3/24576 370.0 13.063 13.063 18.737 0.000 0.000 0.000 3/24576 380.0 12.698 12.698 18.199 0.000 0.000 0.000 3/24576 390.0 12.354 12.354 17.692 0.000 0.000 0.000 3/24576 400.0 12.028 12.028 17.213 0.000 0.000 0.000 3/24576 410.0 11.720 11.720 16.761 0.000 0.000 0.000 3/24576 420.0 11.427 11.427 16.331 0.000 0.000 0.000 3/24576 430.0 11.149 11.149 15.924 0.000 0.000 0.000 3/24576 440.0 10.884 10.884 15.537 0.000 0.000 0.000 3/24576 450.0 10.632 10.632 15.169 0.000 0.000 0.000 3/24576 460.0 10.392 10.392 14.818 0.000 0.000 0.000 3/24576 470.0 10.162 10.162 14.484 0.000 0.000 0.000 3/24576 480.0 9.943 9.943 14.164 0.000 0.000 0.000 3/24576 490.0 9.733 9.733 13.859 0.000 0.000 0.000 3/24576 500.0 9.531 9.531 13.567 0.000 0.000 0.000 3/24576 510.0 9.339 9.339 13.287 0.000 0.000 0.000 3/24576 520.0 9.153 9.153 13.019 0.000 0.000 0.000 3/24576 530.0 8.976 8.976 12.761 0.000 0.000 0.000 3/24576 540.0 8.805 8.805 12.514 0.000 0.000 0.000 3/24576 550.0 8.640 8.640 12.276 0.000 0.000 0.000 3/24576 560.0 8.482 8.482 12.047 0.000 0.000 0.000 3/24576 570.0 8.329 8.329 11.827 0.000 0.000 0.000 3/24576 580.0 8.182 8.182 11.615 0.000 0.000 0.000 3/24576 590.0 8.040 8.040 11.411 0.000 0.000 0.000 3/24576 600.0 7.903 7.903 11.213 0.000 0.000 0.000 3/24576 610.0 7.771 7.771 11.023 0.000 0.000 0.000 3/24576 620.0 7.643 7.643 10.839 0.000 0.000 0.000 3/24576 630.0 7.519 7.519 10.661 0.000 0.000 0.000 3/24576 640.0 7.399 7.399 10.489 0.000 0.000 0.000 3/24576 650.0 7.284 7.284 10.323 0.000 0.000 0.000 3/24576 660.0 7.171 7.171 10.161 0.000 0.000 0.000 3/24576 670.0 7.062 7.062 10.005 0.000 0.000 0.000 3/24576 680.0 6.957 6.957 9.854 0.000 0.000 0.000 3/24576 690.0 6.854 6.854 9.707 0.000 0.000 0.000 3/24576 700.0 6.755 6.755 9.565 0.000 0.000 0.000 3/24576 710.0 6.658 6.658 9.427 0.000 0.000 0.000 3/24576 720.0 6.564 6.564 9.292 0.000 0.000 0.000 3/24576 730.0 6.473 6.473 9.162 0.000 0.000 0.000 3/24576 740.0 6.385 6.385 9.035 0.000 0.000 0.000 3/24576 750.0 6.298 6.298 8.912 0.000 0.000 0.000 3/24576 760.0 6.214 6.214 8.792 0.000 0.000 0.000 3/24576 770.0 6.133 6.133 8.675 0.000 0.000 0.000 3/24576 780.0 6.053 6.053 8.562 0.000 0.000 0.000 3/24576 790.0 5.976 5.976 8.451 0.000 0.000 0.000 3/24576 800.0 5.900 5.900 8.343 0.000 0.000 0.000 3/24576 810.0 5.826 5.826 8.239 0.000 0.000 0.000 3/24576 820.0 5.755 5.755 8.136 0.000 0.000 0.000 3/24576 830.0 5.685 5.685 8.036 0.000 0.000 0.000 3/24576 840.0 5.616 5.616 7.939 0.000 0.000 0.000 3/24576 850.0 5.550 5.550 7.844 0.000 0.000 0.000 3/24576 860.0 5.484 5.484 7.751 0.000 0.000 0.000 3/24576 870.0 5.421 5.421 7.661 0.000 0.000 0.000 3/24576 880.0 5.359 5.359 7.572 0.000 0.000 0.000 3/24576 890.0 5.298 5.298 7.486 0.000 0.000 0.000 3/24576 900.0 5.239 5.239 7.401 0.000 0.000 0.000 3/24576 910.0 5.181 5.181 7.319 0.000 0.000 0.000 3/24576 920.0 5.124 5.124 7.238 0.000 0.000 0.000 3/24576 930.0 5.068 5.068 7.159 0.000 0.000 0.000 3/24576 940.0 5.014 5.014 7.082 0.000 0.000 0.000 3/24576 950.0 4.961 4.961 7.007 0.000 0.000 0.000 3/24576 960.0 4.909 4.909 6.933 0.000 0.000 0.000 3/24576 970.0 4.858 4.858 6.860 0.000 0.000 0.000 3/24576 980.0 4.808 4.808 6.789 0.000 0.000 0.000 3/24576 990.0 4.759 4.759 6.720 0.000 0.000 0.000 3/24576 1000.0 4.711 4.711 6.652 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 2026-01-07 19:18:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|