----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:22:04]------------------------- 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 2.845415130095543 0.000000000000000 0.000000000000000 b -1.422707565047772 2.464201786975344 0.000000000000000 c 0.000000000000000 0.000000000000000 11.270603540000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.58566815922400 15.999 2 O 0.33333333333333 0.66666666666667 0.08566815922400 15.999 3 O 0.66666666666667 0.33333333333333 0.91433184077600 15.999 4 O 0.33333333333333 0.66666666666667 0.41433184077600 15.999 *5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 *7 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 8 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 2.845415130095543 0.000000000000000 0.000000000000000 b -1.422707565047772 2.464201786975344 0.000000000000000 c 0.000000000000000 0.000000000000000 11.270603540000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.58566815922400 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.08566815922400 15.999 > 2 3 O 0.66666666666667 0.33333333333333 0.91433184077600 15.999 > 3 4 O 0.33333333333333 0.66666666666667 0.41433184077600 15.999 > 4 *5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 5 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 6 *7 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 7 8 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.381660520382171 0.000000000000000 0.000000000000000 b -5.690830260191088 9.856807147901376 0.000000000000000 c 0.000000000000000 0.000000000000000 11.270603540000000 Atomic positions (fractional): *1 O 0.16666666666667 0.08333333333333 0.58566815922400 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.58566815922400 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.58566815922400 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.58566815922400 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.58566815922400 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.58566815922400 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.58566815922400 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.58566815922400 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.58566815922400 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.58566815922400 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.58566815922400 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.58566815922400 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.58566815922400 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.58566815922400 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.58566815922400 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.58566815922400 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.08566815922400 15.999 > 2 18 O 0.33333333333333 0.16666666666667 0.08566815922400 15.999 > 2 19 O 0.58333333333333 0.16666666666667 0.08566815922400 15.999 > 2 20 O 0.83333333333333 0.16666666666667 0.08566815922400 15.999 > 2 21 O 0.08333333333333 0.41666666666667 0.08566815922400 15.999 > 2 22 O 0.33333333333333 0.41666666666667 0.08566815922400 15.999 > 2 23 O 0.58333333333333 0.41666666666667 0.08566815922400 15.999 > 2 24 O 0.83333333333333 0.41666666666667 0.08566815922400 15.999 > 2 25 O 0.08333333333333 0.66666666666667 0.08566815922400 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.08566815922400 15.999 > 2 27 O 0.58333333333333 0.66666666666667 0.08566815922400 15.999 > 2 28 O 0.83333333333333 0.66666666666667 0.08566815922400 15.999 > 2 29 O 0.08333333333333 0.91666666666667 0.08566815922400 15.999 > 2 30 O 0.33333333333333 0.91666666666667 0.08566815922400 15.999 > 2 31 O 0.58333333333333 0.91666666666667 0.08566815922400 15.999 > 2 32 O 0.83333333333333 0.91666666666667 0.08566815922400 15.999 > 2 33 O 0.16666666666667 0.08333333333333 0.91433184077600 15.999 > 3 34 O 0.41666666666667 0.08333333333333 0.91433184077600 15.999 > 3 35 O 0.66666666666667 0.08333333333333 0.91433184077600 15.999 > 3 36 O 0.91666666666667 0.08333333333333 0.91433184077600 15.999 > 3 37 O 0.16666666666667 0.33333333333333 0.91433184077600 15.999 > 3 38 O 0.41666666666667 0.33333333333333 0.91433184077600 15.999 > 3 39 O 0.66666666666667 0.33333333333333 0.91433184077600 15.999 > 3 40 O 0.91666666666667 0.33333333333333 0.91433184077600 15.999 > 3 41 O 0.16666666666667 0.58333333333333 0.91433184077600 15.999 > 3 42 O 0.41666666666667 0.58333333333333 0.91433184077600 15.999 > 3 43 O 0.66666666666667 0.58333333333333 0.91433184077600 15.999 > 3 44 O 0.91666666666667 0.58333333333333 0.91433184077600 15.999 > 3 45 O 0.16666666666667 0.83333333333333 0.91433184077600 15.999 > 3 46 O 0.41666666666667 0.83333333333333 0.91433184077600 15.999 > 3 47 O 0.66666666666667 0.83333333333333 0.91433184077600 15.999 > 3 48 O 0.91666666666667 0.83333333333333 0.91433184077600 15.999 > 3 49 O 0.08333333333333 0.16666666666667 0.41433184077600 15.999 > 4 50 O 0.33333333333333 0.16666666666667 0.41433184077600 15.999 > 4 51 O 0.58333333333333 0.16666666666667 0.41433184077600 15.999 > 4 52 O 0.83333333333333 0.16666666666667 0.41433184077600 15.999 > 4 53 O 0.08333333333333 0.41666666666667 0.41433184077600 15.999 > 4 54 O 0.33333333333333 0.41666666666667 0.41433184077600 15.999 > 4 55 O 0.58333333333333 0.41666666666667 0.41433184077600 15.999 > 4 56 O 0.83333333333333 0.41666666666667 0.41433184077600 15.999 > 4 57 O 0.08333333333333 0.66666666666667 0.41433184077600 15.999 > 4 58 O 0.33333333333333 0.66666666666667 0.41433184077600 15.999 > 4 59 O 0.58333333333333 0.66666666666667 0.41433184077600 15.999 > 4 60 O 0.83333333333333 0.66666666666667 0.41433184077600 15.999 > 4 61 O 0.08333333333333 0.91666666666667 0.41433184077600 15.999 > 4 62 O 0.33333333333333 0.91666666666667 0.41433184077600 15.999 > 4 63 O 0.58333333333333 0.91666666666667 0.41433184077600 15.999 > 4 64 O 0.83333333333333 0.91666666666667 0.41433184077600 15.999 > 4 *65 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 5 66 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 5 67 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 5 68 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 5 69 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 5 70 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 5 71 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 5 72 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 5 73 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 5 74 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 5 75 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 5 76 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 5 77 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 5 78 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 5 79 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 5 80 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 5 81 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 6 82 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 6 83 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 6 84 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 6 85 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 6 86 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 6 87 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 6 88 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 6 89 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 6 90 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 6 91 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 6 92 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 6 93 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 6 94 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 6 95 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 6 96 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 6 *97 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 7 98 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 7 99 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 7 100 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 7 101 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 7 102 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 7 103 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 7 104 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 7 105 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 7 106 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 7 107 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 7 108 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 7 109 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 7 110 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 7 111 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 7 112 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 7 113 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 8 114 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 8 115 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 8 116 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 8 117 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 8 118 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 8 119 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 8 120 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 8 121 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 8 122 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 8 123 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 8 124 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 8 125 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 8 126 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 8 127 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 8 128 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2925228 -0.0000000 0.0000000 -0.0000000 6.2925228 0.0000000 0.0000000 0.0000000 4.6050972 -------------------------- Born effective charges -------------------------- 1 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 2 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 3 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 4 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 5 Al 3.0487226 -0.0000000 0.0000000 -0.0000000 3.0487226 0.0000000 0.0000000 0.0000000 2.9368811 6 Al 3.0487226 -0.0000000 0.0000000 -0.0000000 3.0487226 0.0000000 0.0000000 0.0000000 2.9368811 7 Cu 0.8724065 -0.0000000 0.0000000 0.0000000 0.8724065 0.0000000 0.0000000 0.0000000 1.4848122 8 Cu 0.8724065 -0.0000000 0.0000000 0.0000000 0.8724065 0.0000000 0.0000000 0.0000000 1.4848122 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 202 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.216 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.229 --------------------------------- 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: 202 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 19:22:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:22:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.845415130095543 0.000000000000000 0.000000000000000 b -1.422707565047772 2.464201786975344 0.000000000000000 c 0.000000000000000 0.000000000000000 11.270603540000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.58566815922400 15.999 2 O 0.33333333333333 0.66666666666667 0.08566815922400 15.999 3 O 0.66666666666667 0.33333333333333 0.91433184077600 15.999 4 O 0.33333333333333 0.66666666666667 0.41433184077600 15.999 5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 7 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 8 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.381660520382171 0.000000000000000 0.000000000000000 b -5.690830260191088 9.856807147901376 0.000000000000000 c 0.000000000000000 0.000000000000000 11.270603540000000 Atomic positions (fractional): 1 O 0.16666666666667 0.08333333333333 0.58566815922400 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.58566815922400 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.58566815922400 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.58566815922400 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.58566815922400 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.58566815922400 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.58566815922400 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.58566815922400 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.58566815922400 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.58566815922400 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.58566815922400 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.58566815922400 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.58566815922400 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.58566815922400 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.58566815922400 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.58566815922400 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.08566815922400 15.999 > 17 18 O 0.33333333333333 0.16666666666667 0.08566815922400 15.999 > 17 19 O 0.58333333333333 0.16666666666667 0.08566815922400 15.999 > 17 20 O 0.83333333333333 0.16666666666667 0.08566815922400 15.999 > 17 21 O 0.08333333333333 0.41666666666667 0.08566815922400 15.999 > 17 22 O 0.33333333333333 0.41666666666667 0.08566815922400 15.999 > 17 23 O 0.58333333333333 0.41666666666667 0.08566815922400 15.999 > 17 24 O 0.83333333333333 0.41666666666667 0.08566815922400 15.999 > 17 25 O 0.08333333333333 0.66666666666667 0.08566815922400 15.999 > 17 26 O 0.33333333333333 0.66666666666667 0.08566815922400 15.999 > 17 27 O 0.58333333333333 0.66666666666667 0.08566815922400 15.999 > 17 28 O 0.83333333333333 0.66666666666667 0.08566815922400 15.999 > 17 29 O 0.08333333333333 0.91666666666667 0.08566815922400 15.999 > 17 30 O 0.33333333333333 0.91666666666667 0.08566815922400 15.999 > 17 31 O 0.58333333333333 0.91666666666667 0.08566815922400 15.999 > 17 32 O 0.83333333333333 0.91666666666667 0.08566815922400 15.999 > 17 33 O 0.16666666666667 0.08333333333333 0.91433184077600 15.999 > 33 34 O 0.41666666666667 0.08333333333333 0.91433184077600 15.999 > 33 35 O 0.66666666666667 0.08333333333333 0.91433184077600 15.999 > 33 36 O 0.91666666666667 0.08333333333333 0.91433184077600 15.999 > 33 37 O 0.16666666666667 0.33333333333333 0.91433184077600 15.999 > 33 38 O 0.41666666666667 0.33333333333333 0.91433184077600 15.999 > 33 39 O 0.66666666666667 0.33333333333333 0.91433184077600 15.999 > 33 40 O 0.91666666666667 0.33333333333333 0.91433184077600 15.999 > 33 41 O 0.16666666666667 0.58333333333333 0.91433184077600 15.999 > 33 42 O 0.41666666666667 0.58333333333333 0.91433184077600 15.999 > 33 43 O 0.66666666666667 0.58333333333333 0.91433184077600 15.999 > 33 44 O 0.91666666666667 0.58333333333333 0.91433184077600 15.999 > 33 45 O 0.16666666666667 0.83333333333333 0.91433184077600 15.999 > 33 46 O 0.41666666666667 0.83333333333333 0.91433184077600 15.999 > 33 47 O 0.66666666666667 0.83333333333333 0.91433184077600 15.999 > 33 48 O 0.91666666666667 0.83333333333333 0.91433184077600 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.41433184077600 15.999 > 49 50 O 0.33333333333333 0.16666666666667 0.41433184077600 15.999 > 49 51 O 0.58333333333333 0.16666666666667 0.41433184077600 15.999 > 49 52 O 0.83333333333333 0.16666666666667 0.41433184077600 15.999 > 49 53 O 0.08333333333333 0.41666666666667 0.41433184077600 15.999 > 49 54 O 0.33333333333333 0.41666666666667 0.41433184077600 15.999 > 49 55 O 0.58333333333333 0.41666666666667 0.41433184077600 15.999 > 49 56 O 0.83333333333333 0.41666666666667 0.41433184077600 15.999 > 49 57 O 0.08333333333333 0.66666666666667 0.41433184077600 15.999 > 49 58 O 0.33333333333333 0.66666666666667 0.41433184077600 15.999 > 49 59 O 0.58333333333333 0.66666666666667 0.41433184077600 15.999 > 49 60 O 0.83333333333333 0.66666666666667 0.41433184077600 15.999 > 49 61 O 0.08333333333333 0.91666666666667 0.41433184077600 15.999 > 49 62 O 0.33333333333333 0.91666666666667 0.41433184077600 15.999 > 49 63 O 0.58333333333333 0.91666666666667 0.41433184077600 15.999 > 49 64 O 0.83333333333333 0.91666666666667 0.41433184077600 15.999 > 49 65 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 65 66 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 65 67 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 65 68 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 65 69 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 65 70 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 65 71 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 65 72 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 65 73 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 65 74 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 65 75 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 65 76 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 65 77 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 65 78 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 65 79 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 65 80 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 65 81 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 81 82 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 81 83 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 81 84 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 81 85 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 81 86 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 81 87 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 81 88 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 81 89 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 81 90 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 81 91 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 81 92 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 81 93 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 81 94 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 81 95 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 81 96 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 81 97 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 97 98 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 97 99 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 97 100 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 97 101 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 97 102 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 97 103 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 97 104 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 97 105 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 97 106 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 97 107 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 97 108 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 97 109 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 97 110 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 97 111 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 97 112 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 97 113 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 113 114 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 113 115 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 113 116 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 113 117 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 113 118 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 113 119 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 113 120 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 113 121 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 113 122 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 113 123 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 113 124 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 113 125 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 113 126 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 113 127 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 113 128 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2925228 -0.0000000 0.0000000 -0.0000000 6.2925228 0.0000000 0.0000000 0.0000000 4.6050972 -------------------------- Born effective charges -------------------------- 1 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 2 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 3 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 4 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 5 Al 3.0487226 -0.0000000 0.0000000 -0.0000000 3.0487226 0.0000000 0.0000000 0.0000000 2.9368811 6 Al 3.0487226 -0.0000000 0.0000000 -0.0000000 3.0487226 0.0000000 0.0000000 0.0000000 2.9368811 7 Cu 0.8724065 -0.0000000 0.0000000 0.0000000 0.8724065 0.0000000 0.0000000 0.0000000 1.4848122 8 Cu 0.8724065 -0.0000000 0.0000000 0.0000000 0.8724065 0.0000000 0.0000000 0.0000000 1.4848122 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 19:22:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:22:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.845415130095543 0.000000000000000 0.000000000000000 b -1.422707565047772 2.464201786975344 0.000000000000000 c 0.000000000000000 0.000000000000000 11.270603540000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.58566815922400 15.999 2 O 0.33333333333333 0.66666666666667 0.08566815922400 15.999 3 O 0.66666666666667 0.33333333333333 0.91433184077600 15.999 4 O 0.33333333333333 0.66666666666667 0.41433184077600 15.999 5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 7 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 8 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.381660520382171 0.000000000000000 0.000000000000000 b -5.690830260191088 9.856807147901376 0.000000000000000 c 0.000000000000000 0.000000000000000 11.270603540000000 Atomic positions (fractional): 1 O 0.16666666666667 0.08333333333333 0.58566815922400 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.58566815922400 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.58566815922400 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.58566815922400 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.58566815922400 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.58566815922400 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.58566815922400 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.58566815922400 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.58566815922400 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.58566815922400 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.58566815922400 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.58566815922400 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.58566815922400 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.58566815922400 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.58566815922400 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.58566815922400 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.08566815922400 15.999 > 17 18 O 0.33333333333333 0.16666666666667 0.08566815922400 15.999 > 17 19 O 0.58333333333333 0.16666666666667 0.08566815922400 15.999 > 17 20 O 0.83333333333333 0.16666666666667 0.08566815922400 15.999 > 17 21 O 0.08333333333333 0.41666666666667 0.08566815922400 15.999 > 17 22 O 0.33333333333333 0.41666666666667 0.08566815922400 15.999 > 17 23 O 0.58333333333333 0.41666666666667 0.08566815922400 15.999 > 17 24 O 0.83333333333333 0.41666666666667 0.08566815922400 15.999 > 17 25 O 0.08333333333333 0.66666666666667 0.08566815922400 15.999 > 17 26 O 0.33333333333333 0.66666666666667 0.08566815922400 15.999 > 17 27 O 0.58333333333333 0.66666666666667 0.08566815922400 15.999 > 17 28 O 0.83333333333333 0.66666666666667 0.08566815922400 15.999 > 17 29 O 0.08333333333333 0.91666666666667 0.08566815922400 15.999 > 17 30 O 0.33333333333333 0.91666666666667 0.08566815922400 15.999 > 17 31 O 0.58333333333333 0.91666666666667 0.08566815922400 15.999 > 17 32 O 0.83333333333333 0.91666666666667 0.08566815922400 15.999 > 17 33 O 0.16666666666667 0.08333333333333 0.91433184077600 15.999 > 33 34 O 0.41666666666667 0.08333333333333 0.91433184077600 15.999 > 33 35 O 0.66666666666667 0.08333333333333 0.91433184077600 15.999 > 33 36 O 0.91666666666667 0.08333333333333 0.91433184077600 15.999 > 33 37 O 0.16666666666667 0.33333333333333 0.91433184077600 15.999 > 33 38 O 0.41666666666667 0.33333333333333 0.91433184077600 15.999 > 33 39 O 0.66666666666667 0.33333333333333 0.91433184077600 15.999 > 33 40 O 0.91666666666667 0.33333333333333 0.91433184077600 15.999 > 33 41 O 0.16666666666667 0.58333333333333 0.91433184077600 15.999 > 33 42 O 0.41666666666667 0.58333333333333 0.91433184077600 15.999 > 33 43 O 0.66666666666667 0.58333333333333 0.91433184077600 15.999 > 33 44 O 0.91666666666667 0.58333333333333 0.91433184077600 15.999 > 33 45 O 0.16666666666667 0.83333333333333 0.91433184077600 15.999 > 33 46 O 0.41666666666667 0.83333333333333 0.91433184077600 15.999 > 33 47 O 0.66666666666667 0.83333333333333 0.91433184077600 15.999 > 33 48 O 0.91666666666667 0.83333333333333 0.91433184077600 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.41433184077600 15.999 > 49 50 O 0.33333333333333 0.16666666666667 0.41433184077600 15.999 > 49 51 O 0.58333333333333 0.16666666666667 0.41433184077600 15.999 > 49 52 O 0.83333333333333 0.16666666666667 0.41433184077600 15.999 > 49 53 O 0.08333333333333 0.41666666666667 0.41433184077600 15.999 > 49 54 O 0.33333333333333 0.41666666666667 0.41433184077600 15.999 > 49 55 O 0.58333333333333 0.41666666666667 0.41433184077600 15.999 > 49 56 O 0.83333333333333 0.41666666666667 0.41433184077600 15.999 > 49 57 O 0.08333333333333 0.66666666666667 0.41433184077600 15.999 > 49 58 O 0.33333333333333 0.66666666666667 0.41433184077600 15.999 > 49 59 O 0.58333333333333 0.66666666666667 0.41433184077600 15.999 > 49 60 O 0.83333333333333 0.66666666666667 0.41433184077600 15.999 > 49 61 O 0.08333333333333 0.91666666666667 0.41433184077600 15.999 > 49 62 O 0.33333333333333 0.91666666666667 0.41433184077600 15.999 > 49 63 O 0.58333333333333 0.91666666666667 0.41433184077600 15.999 > 49 64 O 0.83333333333333 0.91666666666667 0.41433184077600 15.999 > 49 65 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 65 66 Al 0.25000000000000 0.00000000000000 0.00000000000000 26.982 > 65 67 Al 0.50000000000000 0.00000000000000 0.00000000000000 26.982 > 65 68 Al 0.75000000000000 0.00000000000000 0.00000000000000 26.982 > 65 69 Al 0.00000000000000 0.25000000000000 0.00000000000000 26.982 > 65 70 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 > 65 71 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 65 72 Al 0.75000000000000 0.25000000000000 0.00000000000000 26.982 > 65 73 Al 0.00000000000000 0.50000000000000 0.00000000000000 26.982 > 65 74 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 65 75 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 65 76 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 65 77 Al 0.00000000000000 0.75000000000000 0.00000000000000 26.982 > 65 78 Al 0.25000000000000 0.75000000000000 0.00000000000000 26.982 > 65 79 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 65 80 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 > 65 81 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 81 82 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 81 83 Al 0.50000000000000 0.00000000000000 0.50000000000000 26.982 > 81 84 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 81 85 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 81 86 Al 0.25000000000000 0.25000000000000 0.50000000000000 26.982 > 81 87 Al 0.50000000000000 0.25000000000000 0.50000000000000 26.982 > 81 88 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 > 81 89 Al 0.00000000000000 0.50000000000000 0.50000000000000 26.982 > 81 90 Al 0.25000000000000 0.50000000000000 0.50000000000000 26.982 > 81 91 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 81 92 Al 0.75000000000000 0.50000000000000 0.50000000000000 26.982 > 81 93 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 81 94 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 > 81 95 Al 0.50000000000000 0.75000000000000 0.50000000000000 26.982 > 81 96 Al 0.75000000000000 0.75000000000000 0.50000000000000 26.982 > 81 97 Cu 0.08333333333333 0.16666666666667 0.25000000000000 63.546 > 97 98 Cu 0.33333333333333 0.16666666666667 0.25000000000000 63.546 > 97 99 Cu 0.58333333333333 0.16666666666667 0.25000000000000 63.546 > 97 100 Cu 0.83333333333333 0.16666666666667 0.25000000000000 63.546 > 97 101 Cu 0.08333333333333 0.41666666666667 0.25000000000000 63.546 > 97 102 Cu 0.33333333333333 0.41666666666667 0.25000000000000 63.546 > 97 103 Cu 0.58333333333333 0.41666666666667 0.25000000000000 63.546 > 97 104 Cu 0.83333333333333 0.41666666666667 0.25000000000000 63.546 > 97 105 Cu 0.08333333333333 0.66666666666667 0.25000000000000 63.546 > 97 106 Cu 0.33333333333333 0.66666666666667 0.25000000000000 63.546 > 97 107 Cu 0.58333333333333 0.66666666666667 0.25000000000000 63.546 > 97 108 Cu 0.83333333333333 0.66666666666667 0.25000000000000 63.546 > 97 109 Cu 0.08333333333333 0.91666666666667 0.25000000000000 63.546 > 97 110 Cu 0.33333333333333 0.91666666666667 0.25000000000000 63.546 > 97 111 Cu 0.58333333333333 0.91666666666667 0.25000000000000 63.546 > 97 112 Cu 0.83333333333333 0.91666666666667 0.25000000000000 63.546 > 97 113 Cu 0.16666666666667 0.08333333333333 0.75000000000000 63.546 > 113 114 Cu 0.41666666666667 0.08333333333333 0.75000000000000 63.546 > 113 115 Cu 0.66666666666667 0.08333333333333 0.75000000000000 63.546 > 113 116 Cu 0.91666666666667 0.08333333333333 0.75000000000000 63.546 > 113 117 Cu 0.16666666666667 0.33333333333333 0.75000000000000 63.546 > 113 118 Cu 0.41666666666667 0.33333333333333 0.75000000000000 63.546 > 113 119 Cu 0.66666666666667 0.33333333333333 0.75000000000000 63.546 > 113 120 Cu 0.91666666666667 0.33333333333333 0.75000000000000 63.546 > 113 121 Cu 0.16666666666667 0.58333333333333 0.75000000000000 63.546 > 113 122 Cu 0.41666666666667 0.58333333333333 0.75000000000000 63.546 > 113 123 Cu 0.66666666666667 0.58333333333333 0.75000000000000 63.546 > 113 124 Cu 0.91666666666667 0.58333333333333 0.75000000000000 63.546 > 113 125 Cu 0.16666666666667 0.83333333333333 0.75000000000000 63.546 > 113 126 Cu 0.41666666666667 0.83333333333333 0.75000000000000 63.546 > 113 127 Cu 0.66666666666667 0.83333333333333 0.75000000000000 63.546 > 113 128 Cu 0.91666666666667 0.83333333333333 0.75000000000000 63.546 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2925228 -0.0000000 0.0000000 -0.0000000 6.2925228 0.0000000 0.0000000 0.0000000 4.6050972 -------------------------- Born effective charges -------------------------- 1 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 2 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 3 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 4 O -1.9605646 0.0000000 0.0000000 -0.0000000 -1.9605646 0.0000000 0.0000000 0.0000000 -2.2108467 5 Al 3.0487226 -0.0000000 0.0000000 -0.0000000 3.0487226 0.0000000 0.0000000 0.0000000 2.9368811 6 Al 3.0487226 -0.0000000 0.0000000 -0.0000000 3.0487226 0.0000000 0.0000000 0.0000000 2.9368811 7 Cu 0.8724065 -0.0000000 0.0000000 0.0000000 0.8724065 0.0000000 0.0000000 0.0000000 1.4848122 8 Cu 0.8724065 -0.0000000 0.0000000 0.0000000 0.8724065 0.0000000 0.0000000 0.0000000 1.4848122 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 20 20 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: 0.97, Number of G-points: 291, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/132) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 8.006 ( 0.000 0.000 0.000) 0.000 10.250 ( 0.000 0.000 0.000) 0.000 12.528 ( 0.000 0.000 0.000) 0.000 12.528 ( 0.000 0.000 0.000) 0.000 12.969 ( 0.000 0.000 0.000) 0.000 12.969 ( 0.000 0.000 0.000) 0.000 13.960 ( 0.000 0.000 0.000) 0.000 14.980 ( 0.000 0.000 0.000) 0.000 14.980 ( 0.000 0.000 0.000) 0.000 15.211 ( 0.000 0.000 0.000) 0.000 15.211 ( 0.000 0.000 0.000) 0.000 20.739 ( 0.000 0.000 0.000) 0.000 22.737 ( 0.000 0.000 0.000) 0.000 23.989 ( 0.000 0.000 0.000) 0.000 25.126 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/132) ======================= q-point: ( 0.05 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 24.016 13.866 0.000) 27.732 0.913 ( 37.299 21.534 0.000) 43.069 1.484 ( 56.211 32.453 0.000) 64.907 2.584 ( 28.762 16.606 0.000) 33.212 3.041 ( 59.899 34.583 0.000) 69.165 3.156 ( 0.777 0.448 0.000) 0.897 3.156 ( 0.825 0.476 0.000) 0.953 4.684 ( 8.598 4.964 0.000) 9.929 4.961 ( 24.298 14.029 0.000) 28.057 8.003 ( 0.156 0.090 0.000) 0.181 10.212 ( -2.998 -1.731 0.000) 3.462 12.537 ( 0.717 0.414 0.000) 0.828 12.637 ( 9.233 5.331 0.000) 10.662 12.980 ( 0.928 0.536 0.000) 1.071 13.125 ( 12.837 7.411 0.000) 14.823 13.912 ( -4.050 -2.338 0.000) 4.677 15.003 ( 2.010 1.161 0.000) 2.321 15.237 ( 2.158 1.246 0.000) 2.492 15.447 ( 36.596 21.129 0.000) 42.258 19.520 ( 3.703 2.138 0.000) 4.276 20.668 ( -5.843 -3.373 0.000) 6.747 22.705 ( -2.745 -1.585 0.000) 3.170 23.941 ( -4.005 -2.312 0.000) 4.624 24.618 ( -41.025 -23.686 0.000) 47.371 ======================= Grid point 2 (3/132) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 27.938 16.130 0.000) 32.260 1.711 ( 30.088 17.371 0.000) 34.742 2.507 ( 30.575 17.653 0.000) 35.305 3.177 ( 0.955 0.551 0.000) 1.103 3.183 ( 1.506 0.869 0.000) 1.739 3.434 ( 41.496 23.958 0.000) 47.916 4.636 ( 71.278 41.152 0.000) 82.304 4.999 ( 18.431 10.641 0.000) 21.282 5.879 ( 53.387 30.823 0.000) 61.646 8.046 ( 4.510 2.604 0.000) 5.208 10.128 ( -3.805 -2.197 0.000) 4.394 12.557 ( 0.784 0.453 0.000) 0.906 12.935 ( 14.789 8.538 0.000) 17.077 13.007 ( 1.130 0.652 0.000) 1.305 13.532 ( 20.921 12.079 0.000) 24.157 13.783 ( -6.092 -3.517 0.000) 7.034 15.074 ( 4.075 2.353 0.000) 4.706 15.312 ( 4.313 2.490 0.000) 4.980 16.482 ( 47.430 27.384 0.000) 54.768 19.632 ( 5.284 3.051 0.000) 6.101 20.484 ( -9.262 -5.347 0.000) 10.695 22.610 ( -5.310 -3.066 0.000) 6.132 23.376 ( -60.779 -35.091 0.000) 70.181 23.809 ( -7.011 -4.048 0.000) 8.096 ======================= Grid point 3 (4/132) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 31.339 18.094 0.000) 36.187 2.306 ( 20.739 11.974 0.000) 23.948 2.987 ( 12.433 7.178 0.000) 14.356 3.201 ( 1.284 0.741 0.000) 1.482 3.224 ( 1.935 1.117 0.000) 2.235 4.456 ( 44.711 25.814 0.000) 51.628 5.546 ( 27.887 16.101 0.000) 32.201 6.186 ( 56.026 32.347 0.000) 64.693 7.346 ( 68.811 39.728 0.000) 79.456 8.311 ( 22.048 12.730 0.000) 25.459 10.044 ( -3.223 -1.861 0.000) 3.721 12.567 ( -0.097 -0.056 0.000) 0.112 13.025 ( 0.270 0.156 0.000) 0.312 13.145 ( -2.851 -1.646 0.000) 3.292 13.774 ( 10.497 6.060 0.000) 12.121 14.063 ( 23.629 13.642 0.000) 27.284 15.193 ( 6.043 3.489 0.000) 6.978 15.437 ( 6.303 3.639 0.000) 7.278 17.519 ( 38.905 22.462 0.000) 44.924 19.727 ( 1.372 0.792 0.000) 1.585 20.270 ( -8.086 -4.668 0.000) 9.336 21.947 ( -56.719 -32.747 0.000) 65.494 22.468 ( -7.567 -4.369 0.000) 8.738 23.619 ( -9.117 -5.264 0.000) 10.528 ======================= Grid point 4 (5/132) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( 33.119 19.121 0.000) 38.242 2.697 ( 13.155 7.595 0.000) 15.190 3.145 ( 2.165 1.250 0.000) 2.500 3.261 ( 3.802 2.195 0.000) 4.390 3.272 ( 2.105 1.216 0.000) 2.431 5.498 ( 43.753 25.261 0.000) 50.522 6.274 ( 33.493 19.337 0.000) 38.675 7.055 ( 19.179 11.073 0.000) 22.145 8.979 ( 67.147 38.767 0.000) 77.535 9.248 ( 56.347 32.532 0.000) 65.064 9.994 ( 0.812 0.469 0.000) 0.938 12.546 ( -1.760 -1.016 0.000) 2.033 12.840 ( -19.677 -11.361 0.000) 22.722 13.013 ( -1.422 -0.821 0.000) 1.642 14.205 ( 22.281 12.864 0.000) 25.728 14.605 ( 22.012 12.708 0.000) 25.417 15.354 ( 7.534 4.350 0.000) 8.699 15.604 ( 7.770 4.486 0.000) 8.972 18.240 ( 21.973 12.686 0.000) 25.373 19.574 ( -17.657 -10.194 0.000) 20.388 20.151 ( -1.164 -0.672 0.000) 1.344 20.902 ( -28.099 -16.223 0.000) 32.446 22.270 ( -9.424 -5.441 0.000) 10.882 23.384 ( -11.003 -6.353 0.000) 12.706 ======================= Grid point 5 (6/132) ======================= 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.945 ( 8.404 4.852 0.000) 9.704 3.165 ( 0.310 0.179 0.000) 0.358 3.321 ( 2.067 1.193 0.000) 2.386 3.335 ( 2.222 1.283 0.000) 2.566 3.379 ( 33.415 19.292 0.000) 38.585 6.490 ( 40.664 23.477 0.000) 46.954 7.078 ( 34.387 19.853 0.000) 39.707 7.295 ( 4.689 2.707 0.000) 5.415 9.736 ( -1.497 -0.864 0.000) 1.728 10.711 ( 63.911 36.899 0.000) 73.798 10.783 ( 64.622 37.310 0.000) 74.619 12.305 ( -24.512 -14.152 0.000) 28.304 12.481 ( -3.773 -2.178 0.000) 4.357 12.957 ( -3.339 -1.928 0.000) 3.856 14.732 ( 21.920 12.656 0.000) 25.311 15.071 ( 17.433 10.065 0.000) 20.130 15.540 ( 8.163 4.713 0.000) 9.426 15.795 ( 8.342 4.816 0.000) 9.632 18.556 ( 6.115 3.530 0.000) 7.061 18.975 ( -27.646 -15.962 0.000) 31.923 20.221 ( 6.265 3.617 0.000) 7.234 20.587 ( -4.159 -2.401 0.000) 4.803 22.023 ( -11.753 -6.786 0.000) 13.571 23.103 ( -12.996 -7.503 0.000) 15.006 ======================= Grid point 6 (7/132) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.105 ( 5.501 3.176 0.000) 6.352 3.171 ( 0.272 0.157 0.000) 0.314 3.368 ( 1.885 1.088 0.000) 2.176 3.368 ( 0.739 0.427 0.000) 0.854 4.155 ( 32.684 18.870 0.000) 37.741 7.352 ( 0.844 0.487 0.000) 0.975 7.392 ( 36.192 20.895 0.000) 41.791 7.858 ( 31.701 18.303 0.000) 36.605 9.600 ( -8.270 -4.775 0.000) 9.549 11.499 ( -21.667 -12.509 0.000) 25.019 12.301 ( 62.679 36.188 0.000) 72.376 12.365 ( 54.164 31.272 0.000) 62.544 12.370 ( -5.695 -3.288 0.000) 6.576 12.859 ( -4.857 -2.804 0.000) 5.608 15.213 ( 18.935 10.932 0.000) 21.864 15.416 ( 12.158 7.020 0.000) 14.039 15.728 ( 7.786 4.495 0.000) 8.990 15.987 ( 7.886 4.553 0.000) 9.106 18.444 ( -16.643 -9.609 0.000) 19.218 18.599 ( -1.167 -0.674 0.000) 1.347 20.386 ( 6.688 3.861 0.000) 7.722 20.541 ( -1.287 -0.743 0.000) 1.486 21.719 ( -14.189 -8.192 0.000) 16.385 22.776 ( -14.726 -8.502 0.000) 17.004 ======================= Grid point 7 (8/132) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 0.364 0.210 0.000) 0.420 3.210 ( 3.545 2.047 0.000) 4.093 3.376 ( 0.021 0.012 0.000) 0.025 3.409 ( 1.595 0.921 0.000) 1.841 4.905 ( 31.139 17.978 0.000) 35.957 7.349 ( -1.006 -0.581 0.000) 1.162 8.176 ( 30.476 17.595 0.000) 35.190 8.544 ( 26.475 15.285 0.000) 30.570 9.379 ( -10.105 -5.834 0.000) 11.668 10.829 ( -30.409 -17.557 0.000) 35.114 12.219 ( -7.091 -4.094 0.000) 8.188 12.736 ( -5.517 -3.185 0.000) 6.370 13.676 ( 53.974 31.162 0.000) 62.324 13.699 ( 54.562 31.501 0.000) 63.003 15.614 ( 15.206 8.779 0.000) 17.558 15.656 ( 8.680 5.012 0.000) 10.023 15.898 ( 6.523 3.766 0.000) 7.532 16.157 ( 6.551 3.782 0.000) 7.565 18.195 ( -5.109 -2.950 0.000) 5.900 18.538 ( -3.671 -2.120 0.000) 4.239 20.487 ( -3.994 -2.306 0.000) 4.612 20.505 ( 3.224 1.862 0.000) 3.723 21.370 ( -14.994 -8.657 0.000) 17.313 22.422 ( -15.192 -8.771 0.000) 17.542 ======================= Grid point 8 (9/132) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.187 ( 0.338 0.195 0.000) 0.391 3.275 ( 2.101 1.213 0.000) 2.426 3.373 ( -0.194 -0.112 0.000) 0.224 3.442 ( 1.182 0.682 0.000) 1.364 5.605 ( 28.302 16.340 0.000) 32.680 7.303 ( -3.025 -1.746 0.000) 3.493 8.808 ( 23.101 13.338 0.000) 26.675 9.083 ( 19.242 11.110 0.000) 22.219 9.150 ( -8.981 -5.185 0.000) 10.371 10.143 ( -27.176 -15.690 0.000) 31.380 12.047 ( -7.272 -4.199 0.000) 8.397 12.610 ( -4.986 -2.879 0.000) 5.757 14.795 ( 40.653 23.471 0.000) 46.942 14.850 ( 42.546 24.564 0.000) 49.128 15.835 ( 6.632 3.829 0.000) 7.658 15.928 ( 11.746 6.782 0.000) 13.563 16.029 ( 4.638 2.678 0.000) 5.356 16.289 ( 4.625 2.670 0.000) 5.341 18.180 ( 3.477 2.007 0.000) 4.015 18.435 ( -5.014 -2.895 0.000) 5.790 20.314 ( -11.588 -6.690 0.000) 13.381 20.537 ( -0.321 -0.185 0.000) 0.371 21.063 ( -10.053 -5.804 0.000) 11.608 22.085 ( -13.012 -7.512 0.000) 15.025 ======================= Grid point 9 (10/132) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( 0.196 0.113 0.000) 0.226 3.311 ( 0.971 0.561 0.000) 1.121 3.369 ( -0.147 -0.085 0.000) 0.169 3.463 ( 0.634 0.366 0.000) 0.732 6.203 ( 21.739 12.551 0.000) 25.102 7.199 ( -5.848 -3.376 0.000) 6.752 8.979 ( -5.216 -3.011 0.000) 6.023 9.238 ( 13.056 7.538 0.000) 15.075 9.431 ( 10.247 5.916 0.000) 11.832 9.607 ( -17.308 -9.993 0.000) 19.986 11.896 ( -5.068 -2.926 0.000) 5.852 12.513 ( -3.053 -1.763 0.000) 3.526 15.540 ( 22.242 12.841 0.000) 25.682 15.625 ( 21.915 12.652 0.000) 25.305 15.957 ( 3.327 1.921 0.000) 3.842 16.112 ( 2.395 1.383 0.000) 2.766 16.179 ( 9.926 5.731 0.000) 11.461 16.371 ( 2.377 1.373 0.000) 2.745 18.314 ( -4.795 -2.768 0.000) 5.536 18.338 ( 8.964 5.175 0.000) 10.351 19.970 ( -15.612 -9.014 0.000) 18.027 20.506 ( -1.774 -1.024 0.000) 2.049 20.914 ( -3.296 -1.903 0.000) 3.806 21.839 ( -7.491 -4.325 0.000) 8.650 ======================= Grid point 10 (11/132) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 6.508 ( -0.000 -0.000 0.000) 0.000 7.091 ( 0.000 0.000 0.000) 0.000 8.917 ( 0.000 0.000 0.000) 0.000 9.393 ( 0.000 0.000 0.000) 0.000 9.395 ( 0.000 0.000 0.000) 0.000 9.553 ( 0.000 0.000 0.000) 0.000 11.833 ( -0.000 -0.000 0.000) 0.000 12.476 ( 0.000 0.000 0.000) 0.000 15.813 ( 0.000 0.000 0.000) 0.000 15.866 ( 0.000 0.000 0.000) 0.000 15.985 ( 0.000 0.000 0.000) 0.000 16.140 ( 0.000 0.000 0.000) 0.000 16.327 ( 0.000 0.000 0.000) 0.000 16.399 ( 0.000 0.000 0.000) 0.000 18.248 ( 0.000 0.000 0.000) 0.000 18.482 ( 0.000 0.000 0.000) 0.000 19.743 ( 0.000 0.000 0.000) 0.000 20.480 ( 0.000 0.000 0.000) 0.000 20.879 ( 0.000 0.000 0.000) 0.000 21.750 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 22 (12/132) ======================= q-point: ( 0.05 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 15.457 26.772 0.000) 30.914 1.528 ( 19.179 33.219 0.000) 38.358 2.289 ( 21.549 37.324 0.000) 43.098 3.170 ( 0.490 0.849 0.000) 0.980 3.176 ( 0.831 1.439 0.000) 1.661 3.197 ( 23.563 40.813 0.000) 47.126 4.176 ( 40.398 69.971 0.000) 80.795 4.899 ( 9.482 16.423 0.000) 18.964 5.558 ( 26.231 45.434 0.000) 52.463 8.023 ( 1.532 2.653 0.000) 3.064 10.150 ( -2.280 -3.950 0.000) 4.561 12.590 ( 2.264 3.921 0.000) 4.528 12.803 ( 6.399 11.083 0.000) 12.798 13.066 ( 2.771 4.800 0.000) 5.542 13.339 ( 9.077 15.721 0.000) 18.153 13.821 ( -3.651 -6.323 0.000) 7.302 15.053 ( 2.191 3.795 0.000) 4.382 15.288 ( 2.221 3.846 0.000) 4.441 16.186 ( 27.244 47.187 0.000) 54.487 19.602 ( 3.182 5.511 0.000) 6.364 20.540 ( -5.068 -8.778 0.000) 10.137 22.642 ( -2.660 -4.607 0.000) 5.320 23.748 ( -33.591 -58.181 0.000) 67.182 23.851 ( -3.652 -6.326 0.000) 7.305 ======================= Grid point 23 (13/132) ======================= q-point: ( 0.10 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 22.937 26.189 0.000) 34.813 2.144 ( 17.354 22.609 0.000) 28.501 2.860 ( 13.556 15.169 0.000) 20.344 3.187 ( 0.710 0.362 0.000) 0.797 3.212 ( 1.385 1.942 0.000) 2.385 4.135 ( 32.624 43.146 0.000) 54.092 5.355 ( 18.585 24.666 0.000) 30.884 5.650 ( 49.905 54.198 0.000) 73.675 6.761 ( 49.825 54.602 0.000) 73.918 8.166 ( 9.708 10.880 0.000) 14.581 10.067 ( -2.589 -3.616 0.000) 4.448 12.655 ( -2.740 8.785 0.000) 9.202 13.048 ( 10.166 1.067 0.000) 10.221 13.135 ( -3.596 10.518 0.000) 11.116 13.702 ( -0.610 -3.245 0.000) 3.301 13.756 ( 21.668 10.481 0.000) 24.070 15.156 ( 3.981 5.690 0.000) 6.945 15.391 ( 4.149 5.083 0.000) 6.562 17.187 ( 32.867 39.041 0.000) 51.033 19.721 ( 3.094 5.353 0.000) 6.183 20.338 ( -7.008 -8.560 0.000) 11.063 22.428 ( -45.037 -51.799 0.000) 68.640 22.525 ( -6.205 -8.504 0.000) 10.527 23.692 ( -6.376 -7.409 0.000) 9.775 ======================= Grid point 24 (14/132) ======================= q-point: ( 0.15 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 27.291 25.659 0.000) 37.459 2.585 ( 11.932 14.098 0.000) 18.470 3.117 ( 4.584 5.154 0.000) 6.898 3.211 ( 2.479 0.427 0.000) 2.515 3.263 ( 1.768 2.613 0.000) 3.155 5.168 ( 34.165 43.119 0.000) 55.014 6.030 ( 24.808 31.494 0.000) 40.091 6.792 ( 29.070 24.172 0.000) 37.807 8.300 ( 60.305 52.836 0.000) 80.177 8.757 ( 36.909 32.723 0.000) 49.326 9.992 ( -1.697 -3.228 0.000) 3.647 12.662 ( -6.860 8.103 0.000) 10.617 12.989 ( -9.532 -11.691 0.000) 15.084 13.155 ( -7.120 12.020 0.000) 13.970 13.897 ( 20.316 4.885 0.000) 20.895 14.268 ( 25.840 6.637 0.000) 26.679 15.305 ( 5.287 7.348 0.000) 9.052 15.531 ( 5.703 5.133 0.000) 7.672 18.035 ( 23.791 26.892 0.000) 35.905 19.755 ( -6.823 1.884 0.000) 7.078 20.160 ( -3.614 -5.762 0.000) 6.802 21.187 ( -35.472 -39.865 0.000) 53.362 22.349 ( -7.005 -7.373 0.000) 10.170 23.481 ( -8.505 -8.328 0.000) 11.903 ======================= Grid point 25 (15/132) ======================= q-point: ( 0.20 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( 7.844 8.480 0.000) 11.552 3.046 ( 29.460 24.640 0.000) 38.406 3.168 ( 0.057 1.070 0.000) 1.071 3.279 ( 3.224 0.737 0.000) 3.307 3.325 ( 1.820 2.693 0.000) 3.250 6.186 ( 32.189 41.671 0.000) 52.655 6.827 ( 26.596 34.805 0.000) 43.803 7.220 ( 8.496 5.478 0.000) 10.109 9.684 ( 20.080 18.982 0.000) 27.632 10.036 ( 57.717 43.759 0.000) 72.430 10.139 ( 40.371 24.539 0.000) 47.244 12.463 ( -15.842 -16.310 0.000) 22.737 12.708 ( -13.227 7.674 0.000) 15.292 13.127 ( -9.817 11.595 0.000) 15.193 14.375 ( 26.771 3.957 0.000) 27.062 14.772 ( 24.717 4.180 0.000) 25.068 15.484 ( 5.971 8.019 0.000) 9.997 15.685 ( 7.015 2.588 0.000) 7.477 18.530 ( 8.122 15.220 0.000) 17.251 19.381 ( -30.272 -7.677 0.000) 31.231 20.131 ( 4.717 -1.364 0.000) 4.910 20.564 ( -4.009 -16.552 0.000) 17.031 22.125 ( -9.092 -8.903 0.000) 12.725 23.224 ( -10.544 -9.394 0.000) 14.122 ======================= Grid point 26 (16/132) ======================= q-point: ( 0.25 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( 5.293 4.708 0.000) 7.084 3.176 ( -0.030 1.087 0.000) 1.087 3.333 ( 2.299 0.387 0.000) 2.331 3.371 ( 0.878 1.736 0.000) 1.945 3.814 ( 30.104 23.222 0.000) 38.020 7.118 ( 26.453 34.457 0.000) 43.440 7.349 ( 4.436 6.072 0.000) 7.520 7.639 ( 24.705 34.956 0.000) 42.805 9.683 ( -6.472 -4.021 0.000) 7.619 11.440 ( 40.467 28.092 0.000) 49.261 11.576 ( 62.747 39.858 0.000) 74.336 11.979 ( -3.276 -10.306 0.000) 10.814 12.589 ( -13.283 11.226 0.000) 17.392 13.048 ( -11.801 10.515 0.000) 15.806 14.879 ( 26.227 2.627 0.000) 26.358 15.206 ( 19.569 3.896 0.000) 19.953 15.669 ( 6.023 7.322 0.000) 9.480 15.826 ( 9.064 -2.429 0.000) 9.384 18.672 ( -3.054 7.464 0.000) 8.065 18.783 ( -27.530 -2.581 0.000) 27.651 20.266 ( 9.284 0.745 0.000) 9.314 20.475 ( 3.721 -8.443 0.000) 9.227 21.847 ( -11.353 -10.550 0.000) 15.498 22.920 ( -12.511 -10.488 0.000) 16.325 ======================= Grid point 27 (17/132) ======================= q-point: ( 0.30 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.148 ( 2.663 0.583 0.000) 2.726 3.202 ( 1.113 3.077 0.000) 3.272 3.365 ( 1.141 -0.125 0.000) 1.148 3.399 ( 0.816 1.373 0.000) 1.598 4.568 ( 29.693 21.552 0.000) 36.690 7.337 ( 0.999 -1.242 0.000) 1.594 7.997 ( 22.525 37.517 0.000) 43.760 8.382 ( 20.233 32.611 0.000) 38.378 9.491 ( -9.203 -5.499 0.000) 10.721 11.125 ( -26.426 -22.464 0.000) 34.683 12.444 ( -14.385 10.125 0.000) 17.591 12.930 ( -12.477 9.608 0.000) 15.748 13.018 ( 57.385 33.774 0.000) 66.586 13.046 ( 56.592 33.867 0.000) 65.952 15.338 ( 22.855 2.497 0.000) 22.991 15.528 ( 12.146 4.473 0.000) 12.944 15.837 ( 5.548 5.407 0.000) 7.747 15.969 ( 12.534 -5.763 0.000) 13.795 18.405 ( -17.179 4.860 0.000) 17.853 18.630 ( -6.743 2.951 0.000) 7.360 20.422 ( 7.254 0.011 0.000) 7.254 20.452 ( 2.164 -7.877 0.000) 8.169 21.516 ( -13.171 -11.499 0.000) 17.484 22.577 ( -13.778 -11.110 0.000) 17.699 ======================= Grid point 28 (18/132) ======================= q-point: ( 0.35 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( 0.994 -0.368 0.000) 1.060 3.261 ( 1.639 2.548 0.000) 3.029 3.373 ( 0.118 -0.240 0.000) 0.268 3.429 ( 1.122 0.943 0.000) 1.466 5.287 ( 28.217 19.543 0.000) 34.323 7.317 ( -1.084 -2.350 0.000) 2.588 8.706 ( 16.374 34.081 0.000) 37.810 8.980 ( 12.794 23.176 0.000) 26.473 9.284 ( -8.660 0.852 0.000) 8.702 10.425 ( -26.342 -21.744 0.000) 34.157 12.276 ( -15.463 9.335 0.000) 18.063 12.797 ( -12.693 8.908 0.000) 15.507 14.261 ( 48.084 26.044 0.000) 54.684 14.300 ( 49.167 27.282 0.000) 56.229 15.730 ( 7.669 1.699 0.000) 7.854 15.731 ( 18.147 3.935 0.000) 18.569 15.969 ( 4.747 2.728 0.000) 5.475 16.156 ( 12.861 -1.816 0.000) 12.989 18.251 ( -7.684 6.518 0.000) 10.076 18.512 ( -7.337 -1.642 0.000) 7.519 20.361 ( -3.281 -9.927 0.000) 10.455 20.509 ( 3.126 -0.931 0.000) 3.262 21.178 ( -11.738 -9.807 0.000) 15.296 22.225 ( -13.163 -10.534 0.000) 16.860 ======================= Grid point 29 (19/132) ======================= q-point: ( 0.40 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.184 ( 0.654 -0.377 0.000) 0.755 3.304 ( 0.939 1.445 0.000) 1.723 3.370 ( -0.103 -0.200 0.000) 0.224 3.454 ( 0.857 0.511 0.000) 0.998 5.941 ( 24.562 16.543 0.000) 29.613 7.247 ( -3.682 -3.722 0.000) 5.236 9.026 ( -4.953 -5.739 0.000) 7.581 9.246 ( 7.791 29.223 0.000) 30.243 9.488 ( 3.018 27.402 0.000) 27.568 9.802 ( -20.529 -17.326 0.000) 26.863 12.104 ( -14.432 9.484 0.000) 17.269 12.676 ( -11.139 9.084 0.000) 14.373 15.191 ( 32.821 15.108 0.000) 36.132 15.270 ( 34.121 16.276 0.000) 37.804 15.844 ( 6.201 -3.191 0.000) 6.974 16.017 ( 6.200 0.228 0.000) 6.204 16.106 ( 10.957 7.660 0.000) 13.369 16.368 ( 7.718 7.059 0.000) 10.459 18.252 ( 2.326 2.601 0.000) 3.489 18.345 ( -6.086 -7.251 0.000) 9.467 20.113 ( -11.579 -11.829 0.000) 16.553 20.521 ( -0.418 -0.780 0.000) 0.885 20.950 ( -5.124 -5.364 0.000) 7.418 21.925 ( -9.406 -8.163 0.000) 12.454 ======================= Grid point 30 (20/132) ======================= q-point: ( 0.45 0.05 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 0.414 -0.459 0.000) 0.618 3.324 ( 0.162 0.697 0.000) 0.716 3.367 ( -0.030 -0.119 0.000) 0.123 3.468 ( 0.347 0.105 0.000) 0.362 6.434 ( 13.311 9.666 0.000) 16.451 7.116 ( -4.942 -4.444 0.000) 6.646 8.917 ( -1.663 -2.924 0.000) 3.364 9.403 ( -6.489 -9.240 0.000) 11.291 9.555 ( -4.614 22.908 0.000) 23.368 9.720 ( -5.895 22.183 0.000) 22.953 11.985 ( -10.424 11.386 0.000) 15.437 12.602 ( -8.205 10.259 0.000) 13.137 15.702 ( 15.385 3.130 0.000) 15.700 15.780 ( 12.695 3.523 0.000) 13.175 15.868 ( 2.588 -8.501 0.000) 8.886 16.040 ( 2.480 -6.426 0.000) 6.888 16.397 ( 4.638 13.044 0.000) 13.844 16.536 ( -1.886 13.358 0.000) 13.490 18.185 ( -0.049 -10.663 0.000) 10.663 18.353 ( 8.776 -5.971 0.000) 10.615 19.810 ( -9.086 -5.071 0.000) 10.406 20.498 ( -1.400 0.596 0.000) 1.522 20.868 ( -0.356 -2.652 0.000) 2.676 21.752 ( -2.693 -4.243 0.000) 5.025 ======================= Grid point 43 (21/132) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 18.478 32.005 0.000) 36.956 2.555 ( 9.921 17.184 0.000) 19.842 3.099 ( 4.933 8.545 0.000) 9.867 3.191 ( 0.110 0.191 0.000) 0.220 3.261 ( 1.612 2.793 0.000) 3.225 5.104 ( 29.257 50.675 0.000) 58.514 5.984 ( 21.065 36.486 0.000) 42.130 6.635 ( 21.905 37.940 0.000) 43.809 8.022 ( 39.173 67.849 0.000) 78.346 8.603 ( 20.596 35.674 0.000) 41.193 9.989 ( -2.261 -3.917 0.000) 4.523 12.862 ( 5.379 9.317 0.000) 10.758 12.935 ( -6.816 -11.805 0.000) 13.631 13.356 ( 5.410 9.371 0.000) 10.820 13.717 ( 3.506 6.073 0.000) 7.012 13.996 ( 8.259 14.304 0.000) 16.517 15.299 ( 4.685 8.116 0.000) 9.371 15.508 ( 3.522 6.101 0.000) 7.045 17.961 ( 20.357 35.260 0.000) 40.715 19.828 ( 2.503 4.336 0.000) 5.006 20.163 ( -4.562 -7.902 0.000) 9.124 21.302 ( -31.152 -53.957 0.000) 62.304 22.372 ( -5.014 -8.685 0.000) 10.029 23.513 ( -5.832 -10.102 0.000) 11.665 ======================= Grid point 44 (22/132) ======================= q-point: ( 0.15 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 6.712 10.532 0.000) 12.489 2.860 ( 22.947 30.223 0.000) 37.947 3.186 ( -0.505 1.540 0.000) 1.620 3.232 ( 3.477 1.970 0.000) 3.996 3.322 ( 1.768 2.906 0.000) 3.401 6.143 ( 29.024 51.454 0.000) 59.076 6.792 ( 24.044 42.380 0.000) 48.725 7.129 ( 9.587 10.097 0.000) 13.923 9.441 ( 45.052 58.222 0.000) 73.617 9.630 ( 42.060 51.483 0.000) 66.479 9.919 ( 1.476 -3.376 0.000) 3.684 12.559 ( -15.090 -20.326 0.000) 25.315 13.008 ( -4.953 15.019 0.000) 15.814 13.472 ( -7.978 17.932 0.000) 19.627 13.964 ( 19.091 2.285 0.000) 19.228 14.353 ( 22.116 2.585 0.000) 22.267 15.475 ( 5.214 8.858 0.000) 10.279 15.621 ( 3.551 3.159 0.000) 4.753 18.553 ( 12.060 22.942 0.000) 25.919 19.798 ( -16.582 2.227 0.000) 16.731 20.053 ( 0.169 -4.354 0.000) 4.357 20.411 ( -10.618 -35.032 0.000) 36.606 22.168 ( -7.139 -10.384 0.000) 12.601 23.283 ( -8.093 -11.104 0.000) 13.740 ======================= Grid point 45 (23/132) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( 4.377 5.807 0.000) 7.271 3.192 ( -0.182 1.515 0.000) 1.526 3.297 ( 2.405 1.020 0.000) 2.612 3.372 ( 1.081 1.964 0.000) 2.242 3.583 ( 25.381 27.977 0.000) 37.774 7.117 ( 20.038 42.994 0.000) 47.434 7.316 ( 8.907 10.219 0.000) 13.556 7.649 ( 22.187 44.802 0.000) 49.995 9.756 ( -5.827 -2.819 0.000) 6.473 10.959 ( 55.376 46.878 0.000) 72.554 10.975 ( 49.835 47.796 0.000) 69.051 12.024 ( -17.903 -24.942 0.000) 30.703 13.006 ( -14.523 19.506 0.000) 24.319 13.456 ( -15.263 20.125 0.000) 25.259 14.391 ( 27.882 -1.687 0.000) 27.933 14.796 ( 26.794 -1.451 0.000) 26.833 15.652 ( 5.042 7.979 0.000) 9.438 15.688 ( 3.526 -2.173 0.000) 4.142 18.827 ( -1.244 13.185 0.000) 13.244 19.297 ( -30.936 -0.221 0.000) 30.937 20.100 ( 8.054 -1.457 0.000) 8.184 20.235 ( 9.432 -16.083 0.000) 18.644 21.910 ( -9.199 -12.204 0.000) 15.283 23.004 ( -10.206 -12.225 0.000) 15.926 ======================= Grid point 46 (24/132) ======================= q-point: ( 0.25 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.114 ( 2.433 1.710 0.000) 2.974 3.218 ( 0.653 2.950 0.000) 3.022 3.340 ( 1.692 0.373 0.000) 1.733 3.402 ( 0.528 1.277 0.000) 1.382 4.311 ( 26.391 25.532 0.000) 36.720 7.307 ( 1.262 -0.168 0.000) 1.273 8.087 ( 19.833 49.988 0.000) 53.778 8.449 ( 17.371 42.709 0.000) 46.106 9.598 ( -7.971 -2.934 0.000) 8.493 11.315 ( -22.735 -24.398 0.000) 33.349 12.375 ( 55.526 38.536 0.000) 67.588 12.419 ( 52.767 37.571 0.000) 64.776 12.912 ( -18.367 20.143 0.000) 27.260 13.359 ( -18.263 19.526 0.000) 26.736 14.877 ( 29.001 -2.199 0.000) 29.085 15.244 ( 24.567 -0.208 0.000) 24.568 15.715 ( 5.691 -7.118 0.000) 9.113 15.807 ( 4.495 5.868 0.000) 7.391 18.824 ( -9.001 6.292 0.000) 10.982 18.849 ( -24.420 7.902 0.000) 25.667 20.251 ( 8.323 -13.498 0.000) 15.858 20.260 ( 10.105 -0.835 0.000) 10.139 21.601 ( -10.987 -13.443 0.000) 17.362 22.680 ( -11.901 -13.060 0.000) 17.669 ======================= Grid point 47 (25/132) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( 1.247 -0.074 0.000) 1.249 3.266 ( 1.067 2.876 0.000) 3.068 3.363 ( 0.751 -0.102 0.000) 0.758 3.423 ( 0.684 0.938 0.000) 1.161 5.021 ( 26.273 22.952 0.000) 34.886 7.303 ( -0.166 -2.079 0.000) 2.086 8.882 ( 13.177 48.636 0.000) 50.390 9.039 ( 7.018 19.591 0.000) 20.810 9.500 ( -5.256 18.364 0.000) 19.102 10.631 ( -24.544 -25.416 0.000) 35.332 12.753 ( -21.011 19.658 0.000) 28.774 13.222 ( -19.062 18.493 0.000) 26.558 13.663 ( 50.841 29.510 0.000) 58.785 13.707 ( 50.795 30.900 0.000) 59.455 15.353 ( 26.636 -0.519 0.000) 26.641 15.604 ( 11.082 2.815 0.000) 11.434 15.806 ( 17.977 -8.903 0.000) 20.061 15.925 ( 3.663 3.069 0.000) 4.779 18.571 ( -18.313 9.438 0.000) 20.602 18.670 ( -11.493 -0.445 0.000) 11.501 20.231 ( 4.412 -13.381 0.000) 14.090 20.407 ( 7.205 -0.798 0.000) 7.250 21.267 ( -11.205 -12.656 0.000) 16.903 22.331 ( -12.371 -12.976 0.000) 17.928 ======================= Grid point 48 (26/132) ======================= q-point: ( 0.35 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 0.881 -0.425 0.000) 0.978 3.306 ( 0.743 1.839 0.000) 1.983 3.368 ( 0.108 -0.229 0.000) 0.253 3.444 ( 0.843 0.523 0.000) 0.992 5.690 ( 24.652 19.952 0.000) 31.714 7.259 ( -1.961 -3.356 0.000) 3.887 9.044 ( -4.251 -6.333 0.000) 7.628 9.516 ( 4.731 42.434 0.000) 42.697 9.841 ( -1.105 43.073 0.000) 43.087 9.982 ( -21.423 -18.951 0.000) 28.602 12.572 ( -21.448 19.173 0.000) 28.768 13.076 ( -18.181 17.888 0.000) 25.506 14.718 ( 39.842 18.738 0.000) 44.029 14.790 ( 40.949 20.628 0.000) 45.851 15.710 ( 5.064 -3.224 0.000) 6.003 15.805 ( 22.596 3.644 0.000) 22.888 16.000 ( 3.773 0.521 0.000) 3.809 16.156 ( 22.056 2.341 0.000) 22.180 18.368 ( -12.357 2.612 0.000) 12.631 18.417 ( -11.726 -8.869 0.000) 14.703 20.115 ( -2.752 -12.819 0.000) 13.111 20.494 ( 3.154 0.120 0.000) 3.156 20.986 ( -7.242 -8.920 0.000) 11.489 22.001 ( -10.418 -11.384 0.000) 15.431 ======================= Grid point 49 (27/132) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( 0.655 -0.591 0.000) 0.882 3.330 ( 0.267 1.012 0.000) 1.046 3.366 ( -0.028 -0.192 0.000) 0.194 3.460 ( 0.613 0.083 0.000) 0.619 6.267 ( 19.336 15.426 0.000) 24.736 7.157 ( -4.882 -4.962 0.000) 6.961 8.914 ( -2.687 -5.122 0.000) 5.784 9.433 ( -11.712 -16.524 0.000) 20.253 9.994 ( -6.883 41.719 0.000) 42.283 10.183 ( -9.451 40.516 0.000) 41.604 12.409 ( -18.947 19.839 0.000) 27.434 12.959 ( -15.506 18.227 0.000) 23.931 15.392 ( 22.810 4.561 0.000) 23.261 15.503 ( 23.715 7.182 0.000) 24.778 15.749 ( 3.898 -4.833 0.000) 6.209 15.965 ( 0.456 -4.653 0.000) 4.676 16.331 ( 19.686 13.538 0.000) 23.892 16.579 ( 15.364 12.827 0.000) 20.015 18.095 ( -8.055 -18.137 0.000) 19.845 18.182 ( -3.152 -11.698 0.000) 12.115 19.906 ( -7.631 -6.767 0.000) 10.199 20.527 ( -0.167 1.749 0.000) 1.757 20.842 ( -1.451 -5.319 0.000) 5.514 21.759 ( -5.222 -8.160 0.000) 9.688 ======================= Grid point 50 (28/132) ======================= q-point: ( 0.45 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( 0.424 -0.735 0.000) 0.848 3.337 ( -0.292 0.506 0.000) 0.585 3.364 ( 0.066 -0.114 0.000) 0.132 3.466 ( 0.161 -0.278 0.000) 0.321 6.571 ( -1.805 3.126 0.000) 3.609 7.044 ( 1.072 -1.856 0.000) 2.143 8.863 ( 1.370 -2.373 0.000) 2.741 9.232 ( 4.165 -7.214 0.000) 8.330 10.154 ( -20.239 35.055 0.000) 40.478 10.309 ( -20.203 34.993 0.000) 40.406 12.338 ( -13.105 22.699 0.000) 26.210 12.914 ( -11.524 19.961 0.000) 23.048 15.621 ( 5.805 -10.055 0.000) 11.611 15.749 ( 1.802 -3.121 0.000) 3.604 15.790 ( 2.138 -3.704 0.000) 4.277 15.890 ( 3.674 -6.363 0.000) 7.348 16.635 ( -4.922 8.525 0.000) 9.844 16.817 ( -6.904 11.958 0.000) 13.808 17.887 ( 10.046 -17.400 0.000) 20.092 18.075 ( 11.307 -19.585 0.000) 22.615 19.791 ( -1.456 2.522 0.000) 2.912 20.533 ( -1.519 2.630 0.000) 3.037 20.806 ( 1.986 -3.440 0.000) 3.972 21.669 ( 2.234 -3.870 0.000) 4.469 ======================= Grid point 65 (29/132) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( 3.616 6.263 0.000) 7.232 3.205 ( 0.543 0.941 0.000) 1.086 3.278 ( 1.297 2.247 0.000) 2.595 3.373 ( 1.177 2.038 0.000) 2.353 3.500 ( 18.788 32.542 0.000) 37.576 7.206 ( 30.139 52.203 0.000) 60.279 7.256 ( 2.026 3.510 0.000) 4.053 7.695 ( 26.101 45.209 0.000) 52.203 9.805 ( -3.049 -5.282 0.000) 6.099 10.684 ( 35.349 61.225 0.000) 70.697 10.767 ( 34.103 59.068 0.000) 68.206 12.057 ( -16.170 -28.007 0.000) 32.339 13.327 ( 7.642 13.237 0.000) 15.285 13.810 ( 7.336 12.706 0.000) 14.672 14.042 ( 4.314 7.472 0.000) 8.628 14.432 ( 4.391 7.606 0.000) 8.782 15.648 ( -0.226 -0.391 0.000) 0.451 15.649 ( 4.650 8.054 0.000) 9.300 18.919 ( 6.952 12.041 0.000) 13.904 19.776 ( -11.324 -19.613 0.000) 22.647 19.867 ( -1.847 -3.199 0.000) 3.694 20.009 ( 0.424 0.734 0.000) 0.848 21.928 ( -7.640 -13.232 0.000) 15.279 23.031 ( -7.903 -13.689 0.000) 15.806 ======================= Grid point 66 (30/132) ======================= q-point: ( 0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.097 ( 1.797 2.304 0.000) 2.922 3.235 ( 0.836 2.572 0.000) 2.705 3.319 ( 1.396 1.043 0.000) 1.742 3.404 ( 0.610 1.209 0.000) 1.354 4.170 ( 21.270 29.657 0.000) 36.496 7.292 ( 0.526 0.257 0.000) 0.585 8.235 ( 25.227 53.367 0.000) 59.030 8.567 ( 20.237 42.551 0.000) 47.118 9.698 ( -4.244 -0.406 0.000) 4.264 11.435 ( -20.373 -27.417 0.000) 34.158 11.928 ( 42.503 48.016 0.000) 64.125 11.995 ( 41.687 47.065 0.000) 62.872 13.458 ( -13.950 24.069 0.000) 27.820 13.912 ( -15.782 23.975 0.000) 28.703 14.332 ( 25.709 -3.523 0.000) 25.949 14.728 ( 26.301 -4.793 0.000) 26.734 15.621 ( 0.054 -3.621 0.000) 3.621 15.795 ( 3.789 5.988 0.000) 7.087 19.019 ( -4.795 4.460 0.000) 6.549 19.367 ( -24.014 6.533 0.000) 24.887 19.899 ( 12.645 -17.364 0.000) 21.481 20.094 ( 7.330 1.660 0.000) 7.516 21.636 ( -9.351 -14.596 0.000) 17.335 22.730 ( -9.868 -14.616 0.000) 17.635 ======================= Grid point 67 (31/132) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( 0.973 0.413 0.000) 1.057 3.278 ( 0.854 2.677 0.000) 2.810 3.347 ( 1.046 0.290 0.000) 1.086 3.422 ( 0.394 0.757 0.000) 0.853 4.841 ( 22.501 26.591 0.000) 34.834 7.287 ( -0.218 -1.531 0.000) 1.546 9.095 ( 3.724 9.820 0.000) 10.502 9.155 ( 17.143 53.669 0.000) 56.340 9.806 ( 3.000 33.754 0.000) 33.887 10.773 ( -21.953 -27.428 0.000) 35.131 13.129 ( 45.097 35.579 0.000) 57.443 13.191 ( 43.321 37.657 0.000) 57.400 13.382 ( -21.145 25.576 0.000) 33.185 13.813 ( -22.132 24.600 0.000) 33.091 14.807 ( 31.543 -4.495 0.000) 31.861 15.186 ( 30.619 -5.532 0.000) 31.115 15.595 ( 1.640 -3.759 0.000) 4.101 15.901 ( 2.819 3.336 0.000) 4.368 18.873 ( -11.968 -2.682 0.000) 12.265 19.038 ( -23.211 8.576 0.000) 24.745 19.942 ( 11.269 -15.962 0.000) 19.539 20.262 ( 8.797 1.846 0.000) 8.989 21.315 ( -9.965 -14.293 0.000) 17.424 22.395 ( -10.999 -14.813 0.000) 18.450 ======================= Grid point 68 (32/132) ======================= q-point: ( 0.30 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.148 ( 0.758 -0.175 0.000) 0.778 3.314 ( 0.558 1.813 0.000) 1.897 3.361 ( 0.459 -0.111 0.000) 0.472 3.436 ( 0.561 0.414 0.000) 0.697 5.492 ( 22.484 23.306 0.000) 32.384 7.254 ( -1.192 -2.705 0.000) 2.956 9.050 ( -4.111 -6.801 0.000) 7.947 9.839 ( 0.491 24.733 0.000) 24.738 10.207 ( -13.697 4.150 0.000) 14.312 10.337 ( 1.679 51.853 0.000) 51.880 13.215 ( -25.093 25.251 0.000) 35.599 13.652 ( -22.621 23.190 0.000) 32.396 14.208 ( 41.195 24.087 0.000) 47.720 14.289 ( 41.658 26.213 0.000) 49.219 15.329 ( 31.615 -1.672 0.000) 31.659 15.602 ( 4.804 -4.863 0.000) 6.836 15.681 ( 28.977 -1.158 0.000) 29.000 15.960 ( 1.737 0.358 0.000) 1.774 18.562 ( -15.244 -10.944 0.000) 18.766 18.694 ( -21.541 -0.073 0.000) 21.541 19.959 ( 6.028 -11.201 0.000) 12.720 20.420 ( 6.317 2.586 0.000) 6.826 21.019 ( -8.134 -11.558 0.000) 14.134 22.057 ( -10.448 -13.784 0.000) 17.296 ======================= Grid point 69 (33/132) ======================= q-point: ( 0.35 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( 0.647 -0.454 0.000) 0.790 3.335 ( 0.268 1.003 0.000) 1.038 3.364 ( 0.084 -0.204 0.000) 0.220 3.449 ( 0.636 0.009 0.000) 0.637 6.090 ( 20.335 19.334 0.000) 28.059 7.184 ( -3.307 -3.913 0.000) 5.123 8.909 ( -3.340 -6.417 0.000) 7.234 9.475 ( -14.827 -21.586 0.000) 26.187 10.592 ( -4.287 53.733 0.000) 53.904 10.823 ( -7.803 52.481 0.000) 53.058 13.025 ( -24.697 24.727 0.000) 34.948 13.495 ( -21.144 22.741 0.000) 31.052 15.012 ( 28.584 10.162 0.000) 30.337 15.126 ( 29.676 12.314 0.000) 32.129 15.635 ( 4.056 -3.554 0.000) 5.393 15.859 ( 17.461 0.201 0.000) 17.462 16.021 ( 15.961 2.973 0.000) 16.235 16.231 ( 32.051 4.240 0.000) 32.330 18.122 ( -16.572 -20.420 0.000) 26.299 18.263 ( -19.337 -14.419 0.000) 24.121 19.923 ( -0.798 -4.403 0.000) 4.474 20.533 ( 2.752 3.824 0.000) 4.711 20.817 ( -3.389 -7.883 0.000) 8.581 21.769 ( -7.188 -11.349 0.000) 13.434 ======================= Grid point 70 (34/132) ======================= q-point: ( 0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.161 ( 0.499 -0.637 0.000) 0.809 3.345 ( -0.019 0.486 0.000) 0.487 3.362 ( 0.033 -0.162 0.000) 0.165 3.457 ( 0.444 -0.352 0.000) 0.566 6.557 ( 11.594 12.812 0.000) 17.279 7.053 ( -5.435 -4.985 0.000) 7.375 8.821 ( -0.301 -3.995 0.000) 4.006 9.115 ( -3.247 -14.318 0.000) 14.681 10.934 ( -18.073 49.701 0.000) 52.885 11.099 ( -19.923 48.816 0.000) 52.725 12.881 ( -19.922 25.999 0.000) 32.754 13.390 ( -16.981 23.633 0.000) 29.101 15.397 ( 11.811 -2.927 0.000) 12.168 15.592 ( 16.619 2.084 0.000) 16.749 15.665 ( 3.489 -3.966 0.000) 5.282 15.836 ( -3.188 -7.889 0.000) 8.508 16.618 ( 23.925 13.990 0.000) 27.715 16.854 ( 23.988 13.556 0.000) 27.553 17.603 ( -9.579 -30.075 0.000) 31.564 17.746 ( -10.275 -30.408 0.000) 32.097 19.868 ( -3.465 2.401 0.000) 4.216 20.592 ( -0.804 4.451 0.000) 4.523 20.732 ( 1.063 -5.490 0.000) 5.592 21.597 ( -0.805 -7.649 0.000) 7.691 ======================= Grid point 86 (35/132) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( 0.464 0.804 0.000) 0.929 3.286 ( 1.299 2.250 0.000) 2.598 3.338 ( 0.481 0.833 0.000) 0.962 3.423 ( 0.375 0.649 0.000) 0.750 4.778 ( 17.362 30.072 0.000) 34.724 7.281 ( -0.658 -1.139 0.000) 1.315 9.112 ( 3.590 6.218 0.000) 7.180 9.290 ( 28.434 49.250 0.000) 56.869 9.972 ( 18.278 31.658 0.000) 36.555 10.831 ( -17.277 -29.924 0.000) 34.553 12.894 ( 27.076 46.897 0.000) 54.151 12.977 ( 27.873 48.278 0.000) 55.747 13.902 ( 8.429 14.599 0.000) 16.858 14.313 ( 3.618 6.267 0.000) 7.236 14.354 ( 7.907 13.696 0.000) 15.815 14.665 ( 2.532 4.386 0.000) 5.065 15.565 ( -0.908 -1.572 0.000) 1.816 15.893 ( 2.114 3.662 0.000) 4.228 18.977 ( -4.986 -8.637 0.000) 9.973 19.510 ( -8.767 -15.185 0.000) 17.534 19.540 ( 2.175 3.767 0.000) 4.349 20.184 ( 4.002 6.931 0.000) 8.003 21.330 ( -8.774 -15.197 0.000) 17.547 22.417 ( -9.302 -16.112 0.000) 18.604 ======================= Grid point 87 (36/132) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 0.395 0.139 0.000) 0.419 3.322 ( 0.587 1.620 0.000) 1.723 3.352 ( 0.498 0.159 0.000) 0.523 3.433 ( 0.272 0.320 0.000) 0.420 5.383 ( 18.575 26.588 0.000) 32.434 7.249 ( -1.098 -2.207 0.000) 2.465 9.051 ( -4.114 -7.081 0.000) 8.189 9.978 ( -4.761 -2.560 0.000) 5.406 10.474 ( 5.718 27.562 0.000) 28.149 10.735 ( 15.267 50.123 0.000) 52.396 13.812 ( 30.915 31.593 0.000) 44.202 13.915 ( 3.242 28.466 0.000) 28.651 13.946 ( 4.915 34.480 0.000) 34.828 14.337 ( -23.411 26.686 0.000) 35.499 14.697 ( 34.046 -6.296 0.000) 34.624 15.039 ( 33.206 -8.232 0.000) 34.211 15.559 ( 1.326 -0.469 0.000) 1.407 15.942 ( 0.905 0.728 0.000) 1.162 18.689 ( -13.183 -15.371 0.000) 20.250 19.049 ( -22.471 -11.961 0.000) 25.456 19.719 ( 10.877 -1.997 0.000) 11.059 20.349 ( 6.247 6.433 0.000) 8.967 21.036 ( -7.969 -12.961 0.000) 15.215 22.087 ( -9.711 -15.338 0.000) 18.154 ======================= Grid point 88 (37/132) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( 0.414 -0.202 0.000) 0.460 3.341 ( 0.177 0.886 0.000) 0.903 3.359 ( 0.269 -0.137 0.000) 0.302 3.440 ( 0.382 -0.005 0.000) 0.382 5.960 ( 18.355 22.636 0.000) 29.142 7.196 ( -2.101 -2.956 0.000) 3.626 8.903 ( -3.797 -7.011 0.000) 7.973 9.510 ( -15.827 -24.809 0.000) 29.427 11.155 ( 6.608 56.501 0.000) 56.886 11.440 ( 2.941 55.599 0.000) 55.677 13.751 ( -27.248 26.971 0.000) 38.339 14.134 ( -23.178 23.715 0.000) 33.161 14.636 ( 27.539 17.896 0.000) 32.843 14.755 ( 28.608 18.819 0.000) 34.243 15.294 ( 38.558 -1.100 0.000) 38.574 15.499 ( 15.699 -4.028 0.000) 16.208 15.665 ( 22.942 -1.823 0.000) 23.014 15.940 ( -0.039 -2.364 0.000) 2.365 18.220 ( -18.061 -22.364 0.000) 28.746 18.480 ( -23.359 -20.928 0.000) 31.363 19.862 ( 5.284 1.854 0.000) 5.600 20.515 ( 4.893 6.476 0.000) 8.117 20.802 ( -5.142 -9.745 0.000) 11.018 21.779 ( -8.216 -13.464 0.000) 15.773 ======================= Grid point 89 (38/132) ======================= q-point: ( 0.35 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.148 ( 0.397 -0.420 0.000) 0.578 3.349 ( 0.035 0.363 0.000) 0.364 3.360 ( 0.082 -0.175 0.000) 0.194 3.446 ( 0.427 -0.322 0.000) 0.535 6.467 ( 15.200 17.561 0.000) 23.225 7.104 ( -4.870 -3.809 0.000) 6.183 8.793 ( -1.588 -4.857 0.000) 5.110 9.052 ( -8.923 -19.566 0.000) 21.505 11.731 ( -8.397 57.519 0.000) 58.128 11.936 ( -12.186 56.505 0.000) 57.804 13.546 ( -25.461 25.883 0.000) 36.307 13.971 ( -21.420 23.529 0.000) 31.819 15.144 ( 17.061 3.604 0.000) 17.438 15.294 ( 20.459 4.423 0.000) 20.932 15.565 ( 2.963 -3.821 0.000) 4.835 15.794 ( 2.832 -5.707 0.000) 6.371 16.119 ( 36.540 4.808 0.000) 36.855 16.286 ( 41.684 -0.473 0.000) 41.686 17.610 ( -21.580 -28.776 0.000) 35.969 17.809 ( -24.595 -27.655 0.000) 37.010 19.940 ( -0.246 4.837 0.000) 4.843 20.642 ( 1.689 6.672 0.000) 6.882 20.664 ( -0.836 -7.227 0.000) 7.275 21.545 ( -3.848 -10.680 0.000) 11.352 ======================= Grid point 90 (39/132) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( 0.312 -0.540 0.000) 0.623 3.351 ( -0.078 0.135 0.000) 0.156 3.359 ( 0.080 -0.139 0.000) 0.160 3.448 ( 0.302 -0.523 0.000) 0.603 6.762 ( -3.560 6.166 0.000) 7.120 6.981 ( 0.506 -0.876 0.000) 1.011 8.754 ( 1.528 -2.646 0.000) 3.055 8.862 ( 6.038 -10.458 0.000) 12.076 11.964 ( -29.123 50.443 0.000) 58.246 12.123 ( -29.361 50.854 0.000) 58.721 13.439 ( -16.540 28.649 0.000) 33.081 13.895 ( -14.830 25.686 0.000) 29.659 15.313 ( 2.928 -5.072 0.000) 5.856 15.560 ( 4.606 -7.978 0.000) 9.212 15.567 ( 3.270 -5.663 0.000) 6.539 15.691 ( 1.971 -3.413 0.000) 3.941 16.869 ( -1.220 2.113 0.000) 2.440 16.906 ( 16.973 -29.398 0.000) 33.946 16.966 ( 19.550 -33.861 0.000) 39.099 17.143 ( -1.849 3.203 0.000) 3.699 19.960 ( -3.302 5.720 0.000) 6.604 20.621 ( 3.097 -5.363 0.000) 6.193 20.694 ( -3.036 5.258 0.000) 6.072 21.452 ( 3.798 -6.578 0.000) 7.596 ======================= Grid point 108 (40/132) ======================= 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.139 ( 0.035 0.060 0.000) 0.069 3.345 ( 0.400 0.693 0.000) 0.801 3.354 ( 0.041 0.071 0.000) 0.082 3.437 ( 0.055 0.095 0.000) 0.109 5.913 ( 14.675 25.418 0.000) 29.350 7.199 ( -1.548 -2.682 0.000) 3.096 8.901 ( -4.097 -7.097 0.000) 8.194 9.524 ( -15.222 -26.365 0.000) 30.444 11.404 ( 27.613 47.827 0.000) 55.226 11.723 ( 26.528 45.948 0.000) 53.056 14.393 ( 14.147 24.503 0.000) 28.294 14.407 ( 7.599 13.162 0.000) 15.198 14.570 ( 3.704 6.415 0.000) 7.408 14.679 ( 18.229 31.574 0.000) 36.458 14.832 ( 2.518 4.362 0.000) 5.037 14.932 ( 9.319 16.141 0.000) 18.637 15.556 ( -0.064 -0.110 0.000) 0.128 15.929 ( -1.195 -2.070 0.000) 2.390 18.270 ( -14.612 -25.309 0.000) 29.225 18.590 ( -17.099 -29.616 0.000) 34.198 19.817 ( 4.648 8.051 0.000) 9.297 20.503 ( 4.767 8.257 0.000) 9.534 20.798 ( -5.948 -10.303 0.000) 11.896 21.783 ( -8.275 -14.333 0.000) 16.550 ======================= Grid point 109 (41/132) ======================= q-point: ( 0.30 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 0.135 -0.173 0.000) 0.219 3.352 ( -0.067 0.243 0.000) 0.252 3.356 ( 0.173 -0.116 0.000) 0.208 3.438 ( 0.146 -0.169 0.000) 0.223 6.401 ( 13.882 20.505 0.000) 24.762 7.137 ( -2.588 -2.789 0.000) 3.805 8.779 ( -2.517 -5.065 0.000) 5.656 9.026 ( -12.157 -22.201 0.000) 25.312 12.288 ( 12.914 54.043 0.000) 55.565 12.556 ( 9.616 53.459 0.000) 54.317 14.285 ( -28.230 25.026 0.000) 37.726 14.588 ( -19.730 20.380 0.000) 28.366 14.923 ( 11.931 10.005 0.000) 15.570 14.947 ( 24.528 -2.120 0.000) 24.619 15.377 ( 32.114 11.245 0.000) 34.026 15.445 ( 19.059 -1.276 0.000) 19.102 15.590 ( 17.828 -5.776 0.000) 18.740 15.864 ( -1.136 -5.070 0.000) 5.195 17.689 ( -19.426 -28.887 0.000) 34.811 17.933 ( -21.566 -30.191 0.000) 37.102 19.973 ( 3.420 7.469 0.000) 8.215 20.622 ( -3.392 -8.076 0.000) 8.759 20.667 ( 4.035 8.165 0.000) 9.108 21.517 ( -6.254 -12.196 0.000) 13.706 ======================= Grid point 110 (42/132) ======================= q-point: ( 0.35 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 0.186 -0.300 0.000) 0.353 3.352 ( -0.027 0.036 0.000) 0.045 3.356 ( 0.075 -0.143 0.000) 0.161 3.439 ( 0.218 -0.342 0.000) 0.406 6.790 ( 9.448 13.789 0.000) 16.715 7.035 ( -6.341 -2.822 0.000) 6.941 8.697 ( -2.085 -14.910 0.000) 15.055 8.714 ( -0.187 -2.914 0.000) 2.920 12.890 ( -10.963 55.735 0.000) 56.803 13.086 ( -14.928 56.064 0.000) 58.017 14.044 ( -23.630 22.364 0.000) 32.535 14.425 ( -18.951 20.594 0.000) 27.987 15.186 ( 9.161 0.993 0.000) 9.214 15.287 ( 17.383 -6.564 0.000) 18.582 15.461 ( 0.753 -6.682 0.000) 6.724 15.672 ( -2.457 -4.775 0.000) 5.370 16.102 ( 38.261 -20.802 0.000) 43.550 16.123 ( 35.899 -7.195 0.000) 36.613 17.050 ( -19.876 -22.499 0.000) 30.021 17.299 ( -17.603 -18.388 0.000) 25.455 20.072 ( -1.183 7.389 0.000) 7.483 20.522 ( 0.845 -6.829 0.000) 6.881 20.791 ( -0.006 7.788 0.000) 7.788 21.338 ( -0.534 -9.671 0.000) 9.686 ======================= Grid point 129 (43/132) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 333 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( -0.057 -0.098 0.000) 0.113 3.353 ( -0.028 -0.048 0.000) 0.055 3.355 ( -0.025 -0.044 0.000) 0.050 3.435 ( -0.071 -0.122 0.000) 0.141 6.772 ( 8.851 15.330 0.000) 17.702 7.082 ( -1.643 -2.846 0.000) 3.286 8.639 ( -8.633 -14.953 0.000) 17.267 8.701 ( -1.486 -2.573 0.000) 2.971 13.303 ( 25.705 44.522 0.000) 51.410 13.565 ( 25.556 44.264 0.000) 51.112 14.692 ( -0.309 -0.535 0.000) 0.617 14.789 ( 1.619 2.803 0.000) 3.237 14.894 ( 2.073 3.590 0.000) 4.146 15.043 ( 3.515 6.088 0.000) 7.030 15.436 ( -3.936 -6.818 0.000) 7.872 15.452 ( -0.023 -0.040 0.000) 0.046 15.651 ( 7.244 12.547 0.000) 14.488 15.743 ( -3.223 -5.583 0.000) 6.446 17.111 ( -14.833 -25.692 0.000) 29.667 17.361 ( -13.489 -23.363 0.000) 26.977 20.126 ( 4.031 6.982 0.000) 8.063 20.474 ( -3.733 -6.465 0.000) 7.465 20.835 ( 4.652 8.057 0.000) 9.304 21.290 ( -5.760 -9.977 0.000) 11.520 ======================= Grid point 130 (44/132) ======================= q-point: ( 0.35 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( 0.063 -0.109 0.000) 0.126 3.352 ( -0.013 0.022 0.000) 0.025 3.354 ( 0.061 -0.106 0.000) 0.122 3.433 ( 0.079 -0.137 0.000) 0.158 6.991 ( -0.805 1.394 0.000) 1.610 7.002 ( -1.943 3.365 0.000) 3.886 8.475 ( 3.550 -6.149 0.000) 7.101 8.675 ( 0.553 -0.958 0.000) 1.106 13.914 ( -23.047 39.919 0.000) 46.095 14.148 ( -25.529 44.218 0.000) 51.059 14.415 ( -7.986 13.833 0.000) 15.973 14.766 ( -6.256 10.836 0.000) 12.513 14.968 ( 13.910 -24.093 0.000) 27.820 15.195 ( 0.251 -0.435 0.000) 0.502 15.307 ( 4.059 -7.030 0.000) 8.118 15.474 ( 19.373 -33.555 0.000) 38.746 15.645 ( -1.382 2.394 0.000) 2.765 15.833 ( 8.900 -15.416 0.000) 17.800 16.801 ( 2.255 -3.906 0.000) 4.510 17.103 ( 1.857 -3.216 0.000) 3.713 20.218 ( -3.737 6.473 0.000) 7.475 20.388 ( 3.495 -6.054 0.000) 6.991 20.949 ( -4.154 7.194 0.000) 8.307 21.156 ( 4.475 -7.750 0.000) 8.949 ======================= Grid point 421 (45/132) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.000 0.000 27.943) 27.943 0.617 ( -0.000 0.000 27.943) 27.943 1.848 ( -0.000 0.000 -25.698) 25.698 1.848 ( 0.000 0.000 -25.698) 25.698 2.363 ( 0.000 0.000 105.499) 105.499 3.504 ( 0.000 0.000 24.270) 24.270 3.504 ( 0.000 0.000 24.270) 24.270 4.438 ( -0.000 0.000 -12.940) 12.940 4.438 ( -0.000 0.000 -12.940) 12.940 6.754 ( 0.000 0.000 -86.194) 86.194 11.267 ( 0.000 -0.000 64.742) 64.742 12.591 ( -0.000 0.000 5.358) 5.358 12.591 ( -0.000 0.000 5.358) 5.358 12.901 ( -0.000 0.000 -5.707) 5.707 12.901 ( 0.000 0.000 -5.707) 5.707 13.609 ( 0.000 -0.000 -31.391) 31.391 15.018 ( 0.000 -0.000 3.221) 3.221 15.018 ( -0.000 0.000 3.221) 3.221 15.181 ( -0.000 0.000 -2.606) 2.606 15.181 ( -0.000 0.000 -2.606) 2.606 22.901 ( 0.000 0.000 13.982) 13.982 23.757 ( 0.000 0.000 -18.049) 18.049 25.280 ( 0.000 0.000 11.299) 11.299 25.715 ( 0.000 -0.000 -5.692) 5.692 ======================= Grid point 422 (46/132) ======================= q-point: ( 0.05 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 31.634 18.264 16.824) 40.216 1.477 ( 41.041 23.695 18.814) 50.988 2.157 ( 22.868 13.203 -26.172) 37.178 2.469 ( 36.236 20.921 -26.850) 49.716 2.502 ( 13.612 7.859 95.173) 96.462 3.584 ( 7.606 4.391 26.118) 27.555 3.743 ( 25.568 14.762 28.085) 40.748 4.538 ( 8.682 5.013 -12.905) 16.342 4.768 ( 26.884 15.521 -15.195) 34.562 6.764 ( 1.343 0.775 -85.043) 85.058 11.218 ( -3.743 -2.161 63.849) 63.995 12.600 ( 0.741 0.428 5.383) 5.450 12.692 ( 8.487 4.900 4.381) 10.735 12.912 ( 0.888 0.513 -5.746) 5.837 13.054 ( 12.852 7.420 -5.725) 15.906 13.576 ( -2.568 -1.483 -29.520) 29.668 15.042 ( 2.039 1.177 3.249) 4.012 15.206 ( 2.142 1.237 -2.623) 3.605 15.541 ( 40.231 23.228 8.634) 47.251 16.787 ( 81.574 47.097 -74.295) 119.967 22.829 ( -8.894 -5.135 15.392) 18.504 23.689 ( -7.140 -4.122 -18.027) 19.823 23.749 ( -92.654 -53.494 82.933) 135.367 24.721 ( -43.292 -24.994 4.973) 50.236 ======================= Grid point 423 (47/132) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 28.365 16.376 11.630) 34.756 2.109 ( 16.937 9.779 39.414) 43.999 2.704 ( 19.726 11.389 -24.719) 33.613 2.958 ( 15.962 9.215 30.590) 35.714 2.996 ( 14.928 8.618 11.535) 20.741 3.932 ( 23.767 13.722 26.214) 37.951 4.839 ( 60.091 34.693 14.784) 70.944 4.858 ( 18.910 10.918 -12.388) 25.105 5.741 ( 55.723 32.172 -11.480) 65.359 6.863 ( 9.143 5.279 -79.206) 79.907 11.112 ( -4.994 -2.884 61.942) 62.210 12.620 ( 0.827 0.477 5.452) 5.535 12.935 ( 9.310 5.375 -3.367) 11.266 12.937 ( 1.070 0.618 -5.846) 5.975 13.460 ( 19.991 11.542 -6.308) 23.930 13.531 ( 1.816 1.049 -18.928) 19.044 15.114 ( 4.117 2.377 3.318) 5.797 15.282 ( 4.284 2.473 -2.671) 5.622 16.641 ( 48.814 28.183 14.526) 58.207 18.209 ( 42.781 24.700 -63.450) 80.413 21.895 ( -50.661 -29.249 57.954) 82.345 22.855 ( -8.272 -4.776 22.760) 24.683 23.172 ( -49.528 -28.595 -15.895) 59.358 23.780 ( -19.711 -11.380 -5.371) 23.386 ======================= Grid point 424 (48/132) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 19.428 11.217 8.720) 24.069 2.469 ( 15.275 8.819 31.905) 36.456 3.022 ( 8.661 5.000 -15.029) 18.052 3.098 ( 2.639 1.524 -6.421) 7.108 3.388 ( 14.443 8.338 43.472) 46.561 4.683 ( 38.188 22.048 17.221) 47.339 5.422 ( 28.804 16.630 -10.822) 34.977 6.042 ( 32.977 19.039 -22.900) 44.434 7.245 ( 68.667 39.645 -9.352) 79.839 7.432 ( 46.833 27.039 -42.314) 68.665 10.993 ( -5.077 -2.931 58.678) 58.970 12.631 ( -0.044 -0.025 5.551) 5.551 12.944 ( -8.741 -5.046 -20.557) 22.901 12.954 ( 0.217 0.125 -5.961) 5.966 13.759 ( 18.364 10.603 0.880) 21.224 13.997 ( 23.717 13.693 -5.551) 27.943 15.234 ( 6.081 3.511 3.399) 7.801 15.406 ( 6.266 3.618 -2.739) 7.736 17.679 ( 37.841 21.847 14.381) 46.000 18.942 ( 21.479 12.401 -41.216) 48.103 20.947 ( -31.624 -18.258 32.301) 48.752 21.837 ( -54.569 -31.505 -9.808) 63.769 22.690 ( -7.658 -4.421 18.346) 20.365 23.501 ( -9.803 -5.660 -10.724) 15.593 ======================= Grid point 425 (49/132) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 12.089 6.980 6.202) 15.275 2.820 ( 13.797 7.966 10.727) 19.206 3.138 ( 1.206 0.697 -4.121) 4.350 3.169 ( 4.665 2.693 -8.361) 9.945 3.717 ( 14.949 8.631 47.331) 50.380 5.629 ( 41.274 23.830 10.837) 48.876 6.173 ( 34.404 19.863 -8.786) 40.686 6.461 ( 9.582 5.532 -51.007) 52.193 8.786 ( 64.501 37.240 -9.156) 75.040 8.958 ( 71.343 41.190 -8.019) 82.769 10.892 ( -2.303 -1.330 52.200) 52.267 12.612 ( -1.699 -0.981 5.664) 5.994 12.620 ( -17.695 -10.216 -20.095) 28.659 12.941 ( -1.458 -0.842 -6.053) 6.283 14.260 ( 22.740 13.129 4.775) 26.688 14.544 ( 22.338 12.897 -5.209) 26.314 15.396 ( 7.559 4.364 3.465) 9.391 15.571 ( 7.729 4.463 -2.818) 9.360 18.356 ( 19.190 11.079 10.393) 24.475 19.207 ( -0.851 -0.491 -24.114) 24.134 20.374 ( -16.927 -9.773 13.120) 23.540 20.831 ( -27.659 -15.969 -6.216) 32.537 22.490 ( -9.498 -5.484 17.508) 20.660 23.261 ( -10.923 -6.307 -10.888) 16.663 ======================= Grid point 426 (50/132) ======================= 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 7.672 4.429 4.334) 9.862 3.073 ( 7.026 4.057 -2.640) 8.532 3.170 ( 2.107 1.216 -3.574) 4.324 3.260 ( 3.258 1.881 -5.122) 6.355 4.130 ( 20.548 11.863 47.693) 53.269 6.581 ( 39.460 22.783 7.678) 46.207 6.637 ( 6.364 3.674 -50.676) 51.206 6.995 ( 35.087 20.258 -7.091) 41.131 9.976 ( 24.242 13.996 15.609) 32.050 10.567 ( 63.189 36.482 -9.399) 73.567 11.132 ( 34.184 19.736 25.524) 47.006 12.166 ( -18.658 -10.772 -12.776) 25.047 12.549 ( -3.691 -2.131 5.798) 7.196 12.884 ( -3.382 -1.952 -6.132) 7.270 14.783 ( 21.389 12.349 4.332) 25.075 15.022 ( 18.219 10.519 -4.183) 21.449 15.582 ( 8.176 4.720 3.509) 10.071 15.761 ( 8.306 4.796 -2.895) 10.019 18.583 ( 1.406 0.812 3.131) 3.527 18.903 ( -19.590 -11.310 -6.726) 23.599 20.220 ( 2.145 1.238 1.902) 3.123 20.512 ( -3.959 -2.286 -6.364) 7.836 22.242 ( -11.704 -6.757 17.135) 21.823 22.984 ( -12.790 -7.384 -10.522) 18.134 ======================= Grid point 427 (51/132) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.142 ( 5.046 2.913 3.126) 6.612 3.152 ( 1.406 0.812 -1.089) 1.955 3.246 ( 3.193 1.844 -6.140) 7.162 3.327 ( 2.504 1.446 -3.452) 4.503 4.665 ( 24.554 14.176 39.049) 48.256 6.777 ( 5.719 3.302 -43.686) 44.182 7.461 ( 35.428 20.454 5.865) 41.327 7.790 ( 32.264 18.628 -5.805) 37.705 10.019 ( -9.885 -5.707 30.173) 32.260 11.261 ( -15.566 -8.987 -19.562) 26.566 12.355 ( 58.747 33.917 3.509) 67.926 12.399 ( 50.460 29.133 2.141) 58.306 12.440 ( -5.552 -3.205 6.009) 8.786 12.785 ( -4.959 -2.863 -6.275) 8.495 15.249 ( 18.257 10.541 2.993) 21.293 15.394 ( 13.630 7.869 -2.063) 15.873 15.771 ( 7.790 4.497 3.531) 9.663 15.953 ( 7.864 4.540 -2.952) 9.548 18.428 ( -12.286 -7.093 0.506) 14.195 18.598 ( -5.305 -3.063 -1.959) 6.431 20.324 ( 4.648 2.683 -2.370) 5.867 20.485 ( -0.284 -0.164 -4.961) 4.972 21.943 ( -13.655 -7.883 17.194) 23.329 22.663 ( -14.465 -8.352 -10.046) 19.492 ======================= Grid point 428 (52/132) ======================= q-point: ( 0.35 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( 0.879 0.507 0.210) 1.036 3.238 ( 3.291 1.900 2.415) 4.502 3.299 ( 1.444 0.834 -5.167) 5.430 3.379 ( 1.916 1.106 -2.562) 3.385 5.257 ( 25.561 14.758 28.932) 41.330 6.905 ( 5.131 2.963 -34.178) 34.688 8.229 ( 29.834 17.225 4.519) 34.745 8.488 ( 27.004 15.591 -4.699) 31.534 9.712 ( -14.918 -8.613 24.388) 29.858 10.680 ( -28.003 -16.167 -13.188) 34.921 12.293 ( -6.835 -3.946 6.392) 10.157 12.658 ( -5.725 -3.305 -6.588) 9.333 13.669 ( 52.718 30.437 -0.246) 60.874 13.693 ( 53.106 30.661 -0.659) 61.325 15.634 ( 14.405 8.317 1.861) 16.738 15.678 ( 11.312 6.531 1.156) 13.113 15.940 ( 6.523 3.766 3.538) 8.321 16.123 ( 6.544 3.778 -2.979) 8.123 18.224 ( -4.611 -2.662 3.276) 6.252 18.496 ( -3.943 -2.277 -4.334) 6.286 20.393 ( 0.965 0.557 -5.182) 5.300 20.447 ( -3.664 -2.116 -3.848) 5.719 21.616 ( -13.743 -7.935 17.824) 23.865 22.316 ( -14.839 -8.567 -9.444) 19.565 ======================= Grid point 429 (53/132) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.195 ( 0.618 0.357 0.907) 1.154 3.299 ( 1.981 1.144 2.044) 3.067 3.321 ( 0.535 0.309 -3.950) 3.998 3.417 ( 1.332 0.769 -2.115) 2.615 5.844 ( 24.079 13.902 20.133) 34.328 7.010 ( 3.507 2.025 -23.359) 23.707 8.846 ( 22.484 12.981 3.275) 26.169 9.040 ( 19.749 11.402 -3.630) 23.091 9.364 ( -13.996 -8.081 16.314) 22.964 10.039 ( -25.670 -14.821 -9.270) 31.057 12.129 ( -6.894 -3.980 7.019) 10.613 12.526 ( -5.285 -3.052 -7.117) 9.376 14.763 ( 39.359 22.724 -2.115) 45.498 14.796 ( 39.745 22.947 -3.643) 46.038 15.907 ( 10.144 5.857 4.967) 12.723 15.965 ( 12.408 7.164 2.456) 14.536 16.072 ( 4.636 2.677 3.536) 6.416 16.255 ( 4.627 2.671 -2.983) 6.119 18.201 ( 2.365 1.366 2.489) 3.695 18.407 ( -3.690 -2.131 -3.021) 5.224 20.284 ( -10.555 -6.094 -2.222) 12.389 20.372 ( -2.581 -1.490 -8.530) 9.036 21.333 ( -9.751 -5.630 17.877) 21.128 21.989 ( -12.516 -7.226 -8.579) 16.807 ======================= Grid point 430 (54/132) ======================= q-point: ( 0.45 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.206 ( 0.316 0.182 1.246) 1.299 3.328 ( 0.159 0.092 -3.224) 3.230 3.333 ( 0.927 0.535 1.885) 2.168 3.440 ( 0.690 0.398 -1.923) 2.081 6.354 ( 18.421 10.635 12.713) 24.781 7.051 ( -0.335 -0.194 -12.457) 12.463 9.090 ( -8.655 -4.997 9.066) 13.493 9.262 ( 12.591 7.269 2.164) 14.699 9.399 ( 10.593 6.116 -2.715) 12.529 9.529 ( -16.572 -9.568 -6.798) 20.307 11.988 ( -4.714 -2.721 7.773) 9.489 12.423 ( -3.303 -1.907 -7.712) 8.604 15.456 ( 18.998 10.968 -5.275) 22.562 15.489 ( 18.620 10.750 -7.131) 22.652 16.131 ( 8.290 4.786 10.086) 13.906 16.154 ( 2.394 1.382 3.532) 4.485 16.250 ( 11.647 6.724 4.292) 14.117 16.337 ( 2.381 1.375 -2.976) 4.052 18.298 ( 1.467 0.847 -0.259) 1.714 18.346 ( 2.215 1.279 -0.380) 2.585 19.983 ( -13.239 -7.644 1.724) 15.384 20.293 ( -3.454 -1.994 -12.240) 12.874 21.173 ( -4.108 -2.372 16.301) 16.977 21.755 ( -7.040 -4.065 -7.529) 11.080 ======================= Grid point 431 (55/132) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.210 ( 0.000 0.000 1.344) 1.344 3.330 ( 0.000 0.000 -2.994) 2.994 3.344 ( 0.000 0.000 1.843) 1.843 3.449 ( 0.000 0.000 -1.872) 1.872 6.609 ( -0.000 -0.000 8.402) 8.402 7.021 ( -0.000 -0.000 -6.190) 6.190 8.985 ( 0.000 0.000 5.899) 5.899 9.324 ( 0.000 0.000 -5.977) 5.977 9.414 ( 0.000 0.000 1.662) 1.662 9.525 ( 0.000 0.000 -2.329) 2.329 11.929 ( -0.000 -0.000 8.159) 8.159 12.382 ( 0.000 0.000 -7.993) 7.993 15.666 ( -0.000 -0.000 -7.771) 7.771 15.698 ( 0.000 0.000 -7.276) 7.276 16.183 ( 0.000 0.000 3.530) 3.530 16.240 ( -0.000 -0.000 12.385) 12.385 16.365 ( 0.000 0.000 -2.972) 2.972 16.415 ( 0.000 0.000 4.724) 4.724 18.274 ( 0.000 0.000 2.233) 2.233 18.436 ( 0.000 0.000 -3.724) 3.724 19.795 ( 0.000 0.000 4.818) 4.818 20.246 ( 0.000 0.000 -14.197) 14.197 21.127 ( 0.000 0.000 15.401) 15.401 21.671 ( 0.000 0.000 -7.007) 7.007 ======================= Grid point 443 (56/132) ======================= q-point: ( 0.05 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 17.938 31.070 12.517) 37.998 1.988 ( 11.706 20.275 35.302) 42.360 2.580 ( 13.462 23.318 -25.940) 37.387 2.832 ( 12.911 22.363 66.273) 71.126 2.904 ( 8.389 14.530 -18.794) 25.193 3.808 ( 11.274 19.527 27.236) 35.358 4.461 ( 31.987 55.403 20.073) 67.049 4.755 ( 9.680 16.766 -12.627) 23.114 5.406 ( 27.632 47.860 -12.730) 56.711 6.817 ( 3.235 5.603 -81.845) 82.100 11.141 ( -2.889 -5.004 62.496) 62.763 12.656 ( 2.347 4.065 5.644) 7.341 12.830 ( 4.827 8.360 0.650) 9.676 12.990 ( 2.719 4.709 -6.371) 8.376 13.276 ( 9.112 15.782 -5.135) 18.933 13.528 ( -1.379 -2.389 -24.488) 24.643 15.093 ( 2.193 3.798 3.272) 5.471 15.258 ( 2.216 3.839 -2.640) 5.159 16.334 ( 28.533 49.420 13.575) 58.658 17.917 ( 29.630 51.320 -69.708) 91.493 22.230 ( -32.005 -55.434 60.460) 88.049 22.915 ( -6.764 -11.715 29.189) 32.171 23.432 ( -18.613 -32.238 -19.151) 41.863 23.948 ( -20.318 -35.191 -1.099) 40.650 ======================= Grid point 444 (57/132) ======================= q-point: ( 0.10 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 16.277 21.274 9.712) 28.493 2.338 ( 11.657 12.770 37.043) 40.880 2.949 ( 8.230 10.633 -17.754) 22.271 3.071 ( 2.921 3.472 -8.786) 9.888 3.257 ( 12.599 14.010 45.388) 49.143 4.420 ( 25.894 34.376 20.191) 47.538 5.225 ( 19.193 25.373 -11.493) 33.826 5.677 ( 37.984 41.177 -3.770) 56.148 6.655 ( 50.986 56.098 -8.826) 76.318 7.111 ( 20.953 23.048 -63.109) 70.378 11.029 ( -3.803 -5.026 59.972) 60.302 12.719 ( -3.156 8.598 5.130) 10.498 12.950 ( 2.134 -4.572 -13.313) 14.237 13.060 ( -3.224 10.176 -6.211) 12.350 13.571 ( 9.123 4.508 -7.150) 12.436 13.692 ( 21.434 10.556 -5.360) 24.486 15.195 ( 4.007 5.546 3.247) 7.573 15.360 ( 4.124 5.138 -2.644) 7.099 17.353 ( 32.594 38.822 15.055) 52.879 18.748 ( 21.310 25.833 -48.383) 58.842 21.233 ( -28.332 -32.735 41.221) 59.778 22.302 ( -44.376 -51.791 -11.419) 69.152 22.748 ( -5.321 -6.544 19.088) 20.868 23.582 ( -7.689 -8.948 -10.142) 15.557 ======================= Grid point 445 (58/132) ======================= q-point: ( 0.15 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 11.345 12.732 8.975) 19.270 2.684 ( 12.481 11.884 17.332) 24.442 3.124 ( 2.115 2.197 -6.933) 7.574 3.129 ( 3.490 3.849 -8.150) 9.666 3.583 ( 11.635 10.938 45.302) 48.034 5.322 ( 31.564 40.008 12.488) 52.468 5.919 ( 25.528 31.965 -9.880) 42.084 6.346 ( 12.805 11.120 -44.309) 47.444 8.157 ( 54.250 48.771 -15.925) 74.668 8.248 ( 60.825 51.435 -10.648) 80.365 10.914 ( -3.327 -4.542 55.376) 55.661 12.673 ( -8.712 -4.142 -7.238) 12.060 12.823 ( -8.651 1.511 -7.765) 11.722 13.083 ( -6.975 11.847 -6.107) 15.043 13.934 ( 23.095 6.075 3.661) 24.159 14.204 ( 25.915 6.722 -5.413) 27.314 15.342 ( 5.375 6.901 3.093) 9.278 15.501 ( 5.654 5.360 -2.584) 8.208 18.176 ( 22.086 25.685 12.600) 36.143 19.209 ( 7.861 13.095 -30.971) 34.532 20.555 ( -19.453 -19.176 19.107) 33.335 21.112 ( -34.103 -37.683 -6.592) 51.249 22.570 ( -7.112 -7.359 17.829) 20.558 23.357 ( -8.550 -8.410 -10.975) 16.256 ======================= Grid point 446 (59/132) ======================= q-point: ( 0.20 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( 7.243 7.731 4.858) 11.654 2.984 ( 9.322 7.723 0.879) 12.138 3.153 ( 1.156 0.887 -3.494) 3.785 3.229 ( 3.021 2.999 -5.938) 7.306 3.939 ( 15.830 13.334 48.849) 53.053 6.285 ( 30.569 39.370 7.510) 50.407 6.559 ( 8.718 6.640 -48.771) 49.987 6.751 ( 25.555 34.973 -9.496) 44.343 9.565 ( 47.182 36.152 -0.531) 59.442 9.860 ( 62.979 46.529 -7.583) 78.669 10.896 ( 8.715 3.890 42.878) 43.928 12.317 ( -15.528 -17.357 -15.098) 27.754 12.741 ( -10.741 11.492 4.265) 16.297 13.054 ( -9.782 11.544 -6.082) 16.308 14.433 ( 26.690 4.075 4.925) 27.445 14.713 ( 25.197 4.188 -5.033) 26.033 15.517 ( 6.199 7.129 2.743) 9.837 15.658 ( 6.919 3.274 -2.304) 7.994 18.610 ( 4.457 13.509 7.326) 16.001 19.199 ( -18.126 0.207 -14.483) 23.203 20.185 ( -3.274 -8.468 5.142) 10.434 20.500 ( -5.297 -16.115 -5.544) 17.846 22.346 ( -9.169 -8.754 17.369) 21.503 23.102 ( -10.374 -9.306 -10.735) 17.592 ======================= Grid point 447 (60/132) ======================= q-point: ( 0.25 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( 4.723 3.993 3.330) 7.024 3.140 ( 2.509 2.875 -2.318) 4.465 3.207 ( 3.447 2.335 -5.148) 6.621 3.302 ( 2.381 2.105 -4.025) 5.129 4.417 ( 21.055 16.267 43.397) 50.904 6.704 ( 6.254 3.447 -46.171) 46.720 7.221 ( 27.322 39.254 5.658) 48.160 7.571 ( 24.890 35.924 -6.112) 44.129 10.084 ( -1.867 -1.986 28.377) 28.507 11.205 ( 28.916 18.540 -17.743) 38.662 11.698 ( 53.603 33.913 8.425) 63.988 11.987 ( 10.952 1.258 -0.964) 11.066 12.650 ( -12.739 11.147 5.364) 17.757 12.975 ( -11.848 10.527 -6.113) 16.987 14.930 ( 25.481 2.863 4.290) 25.998 15.161 ( 20.869 3.797 -3.889) 21.565 15.697 ( 6.490 5.976 2.262) 9.107 15.806 ( 8.639 -0.936 -1.690) 8.853 18.646 ( -10.598 5.110 0.020) 11.765 18.796 ( -19.740 1.058 -1.381) 19.817 20.217 ( 7.849 -1.766 -1.582) 8.199 20.410 ( 4.305 -7.723 -5.506) 10.416 22.070 ( -11.220 -10.128 17.254) 22.938 22.803 ( -12.272 -10.365 -10.310) 19.087 ======================= Grid point 448 (61/132) ======================= q-point: ( 0.30 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( 1.631 0.374 0.617) 1.783 3.213 ( 2.600 3.402 1.607) 4.573 3.279 ( 2.106 1.386 -5.574) 6.118 3.357 ( 1.935 1.476 -2.947) 3.822 4.985 ( 23.620 17.102 33.371) 44.317 6.839 ( 5.608 2.906 -38.307) 38.825 8.049 ( 22.529 36.806 4.762) 43.416 8.328 ( 20.419 33.822 -4.861) 39.806 9.862 ( -12.506 -9.255 27.106) 31.254 10.950 ( -23.459 -19.814 -15.301) 34.308 12.511 ( -13.870 9.938 5.839) 18.034 12.855 ( -12.499 9.569 -6.356) 16.976 13.031 ( 55.115 32.333 1.053) 63.908 13.053 ( 55.130 32.883 0.403) 64.193 15.378 ( 21.903 2.998 3.272) 22.348 15.519 ( 14.777 4.972 -1.246) 15.641 15.860 ( 6.394 3.706 1.911) 7.633 15.952 ( 11.215 -4.117 -1.435) 12.033 18.413 ( -15.047 4.991 1.762) 15.950 18.613 ( -9.154 3.362 -2.686) 10.115 20.326 ( 5.744 -2.203 -4.539) 7.646 20.408 ( 2.812 -7.271 -4.079) 8.799 21.753 ( -12.439 -10.657 17.632) 24.066 22.466 ( -13.469 -10.932 -9.774) 19.912 ======================= Grid point 449 (62/132) ======================= q-point: ( 0.35 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.183 ( 0.984 0.134 0.930) 1.361 3.281 ( 1.908 2.124 1.806) 3.378 3.313 ( 0.847 0.570 -4.367) 4.485 3.400 ( 1.519 0.956 -2.325) 2.937 5.575 ( 23.749 16.368 23.975) 37.506 6.957 ( 4.707 2.204 -28.207) 28.682 8.746 ( 16.039 33.160 3.590) 37.010 8.955 ( 13.878 29.139 -3.255) 32.438 9.528 ( -13.966 -8.162 19.040) 24.984 10.307 ( -24.818 -20.052 -10.494) 33.588 12.351 ( -14.945 9.176 6.365) 18.657 12.718 ( -13.001 8.880 -6.707) 17.113 14.242 ( 47.094 25.496 -1.179) 53.566 14.272 ( 47.330 25.877 -2.121) 53.984 15.753 ( 15.326 4.256 2.854) 16.160 15.792 ( 12.638 4.389 3.151) 13.744 15.995 ( 6.002 1.558 2.160) 6.566 16.125 ( 12.025 -1.827 -2.571) 12.432 18.272 ( -7.476 5.542 2.525) 9.643 18.485 ( -7.496 -0.204 -3.092) 8.112 20.326 ( -2.868 -9.222 -2.699) 10.028 20.362 ( 1.189 -3.242 -7.685) 8.425 21.441 ( -10.800 -9.019 18.125) 22.946 22.123 ( -12.740 -10.243 -9.025) 18.673 ======================= Grid point 450 (63/132) ======================= q-point: ( 0.40 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.198 ( 0.654 -0.023 1.324) 1.477 3.324 ( 1.077 1.149 1.713) 2.327 3.326 ( 0.276 0.205 -3.446) 3.464 3.430 ( 1.018 0.488 -2.027) 2.320 6.130 ( 21.006 14.050 15.965) 29.892 7.036 ( 2.109 0.517 -17.259) 17.395 9.162 ( -6.168 -5.737 10.030) 13.098 9.283 ( 5.808 26.307 3.416) 27.156 9.454 ( 1.997 25.882 -2.459) 26.075 9.723 ( -19.552 -15.044 -6.983) 25.639 12.187 ( -13.825 9.332 7.073) 18.117 12.591 ( -11.515 9.059 -7.279) 16.360 15.139 ( 30.592 13.688 -3.489) 33.696 15.176 ( 30.619 14.003 -5.746) 34.156 15.965 ( 9.461 -0.765 7.709) 12.228 16.062 ( 7.171 0.626 2.812) 7.728 16.153 ( 12.020 8.283 3.904) 15.110 16.335 ( 8.348 7.343 -2.875) 11.484 18.249 ( 0.700 0.781 0.602) 1.209 18.345 ( -4.694 -5.407 -0.917) 7.219 20.106 ( -9.942 -10.233 -0.092) 14.268 20.322 ( -1.963 -2.743 -10.901) 11.411 21.220 ( -5.732 -5.429 17.161) 18.890 21.835 ( -8.912 -7.772 -7.977) 14.264 ======================= Grid point 451 (64/132) ======================= q-point: ( 0.45 0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.206 ( 0.330 -0.202 1.501) 1.550 3.330 ( 0.052 0.059 -2.998) 2.999 3.344 ( 0.288 0.461 1.669) 1.756 3.445 ( 0.416 0.050 -1.918) 1.963 6.547 ( 11.086 7.948 9.458) 16.599 7.029 ( -1.573 -1.831 -7.661) 8.032 8.991 ( -3.144 -4.463 6.256) 8.303 9.334 ( -6.324 -8.788 -5.926) 12.343 9.576 ( -4.856 22.954 1.861) 23.536 9.694 ( -5.890 22.315 -2.261) 23.189 12.076 ( -9.984 11.111 7.712) 16.811 12.511 ( -8.435 10.331 -7.763) 15.432 15.563 ( 10.934 -0.399 -6.927) 12.950 15.609 ( 10.687 1.431 -7.783) 13.298 16.083 ( 7.086 -5.178 8.930) 12.521 16.119 ( 3.096 -3.861 4.827) 6.913 16.459 ( 5.227 12.256 4.144) 13.954 16.526 ( -1.038 13.925 -0.586) 13.976 18.202 ( 1.115 -10.012 1.550) 10.193 18.320 ( 6.976 -6.939 -2.677) 10.198 19.850 ( -7.537 -4.077 3.923) 9.425 20.263 ( -1.934 -0.510 -13.807) 13.952 21.123 ( -1.061 -2.489 15.633) 15.866 21.673 ( -2.485 -3.977 -7.053) 8.469 ======================= Grid point 464 (65/132) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( 8.686 15.045 22.390) 28.340 2.637 ( 9.178 15.896 7.194) 19.715 3.114 ( 3.516 6.089 -9.981) 12.209 3.120 ( 0.932 1.614 -6.094) 6.373 3.535 ( 7.939 13.750 44.827) 47.555 5.264 ( 26.995 46.756 12.963) 55.524 5.869 ( 21.334 36.952 -10.473) 43.935 6.278 ( 10.439 18.080 -38.849) 44.103 7.939 ( 32.820 56.846 -25.782) 70.522 7.940 ( 39.620 68.624 -6.731) 79.526 10.919 ( -3.200 -5.542 56.203) 56.566 12.745 ( -7.944 -13.760 -18.917) 24.704 12.932 ( 5.386 9.328 5.932) 12.297 13.276 ( 5.365 9.293 -6.509) 12.551 13.718 ( 6.067 10.508 1.237) 12.196 13.934 ( 8.273 14.329 -5.192) 17.341 15.332 ( 4.453 7.713 2.815) 9.341 15.480 ( 3.640 6.304 -2.426) 7.673 18.111 ( 19.583 33.918 13.348) 41.377 19.205 ( 10.672 18.485 -33.360) 39.604 20.634 ( -14.715 -25.487 21.309) 36.334 21.227 ( -29.398 -50.919 -6.693) 59.176 22.595 ( -5.044 -8.736 18.014) 20.646 23.390 ( -5.933 -10.276 -10.996) 16.177 ======================= Grid point 465 (66/132) ======================= q-point: ( 0.15 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( 6.137 9.805 5.057) 12.624 2.918 ( 8.547 10.888 4.302) 14.495 3.146 ( 0.769 1.017 -4.062) 4.257 3.215 ( 2.546 3.732 -6.042) 7.545 3.844 ( 11.430 15.145 48.517) 52.096 6.247 ( 27.435 49.349 8.278) 57.066 6.486 ( 8.430 9.801 -47.048) 48.792 6.731 ( 22.730 40.761 -10.798) 47.903 9.202 ( 41.738 51.722 -7.754) 66.913 9.382 ( 49.439 58.678 -6.579) 77.011 10.836 ( 0.409 -1.637 48.479) 48.508 12.384 ( -13.221 -19.294 -16.642) 28.706 13.066 ( -5.984 16.580 5.257) 18.394 13.394 ( -7.562 17.585 -6.389) 20.180 14.016 ( 20.028 2.845 4.497) 20.723 14.291 ( 22.087 2.726 -5.244) 22.864 15.497 ( 5.010 7.940 1.911) 9.581 15.600 ( 3.798 3.879 -1.769) 5.710 18.668 ( 10.236 21.661 10.183) 26.032 19.455 ( -2.232 10.958 -21.627) 24.347 20.199 ( -12.552 -15.710 6.572) 21.155 20.388 ( -11.159 -31.939 -2.189) 33.903 22.392 ( -7.135 -10.233 17.621) 21.590 23.160 ( -7.994 -11.016 -10.881) 17.426 ======================= Grid point 466 (67/132) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( 3.871 4.980 3.468) 7.198 3.121 ( 4.415 5.695 -4.078) 8.280 3.180 ( 2.022 1.973 -3.091) 4.188 3.286 ( 2.067 2.582 -4.281) 5.410 4.261 ( 16.607 18.380 45.806) 52.075 6.643 ( 5.220 4.956 -47.493) 48.036 7.235 ( 24.936 50.185 5.901) 56.349 7.591 ( 22.305 46.108 -5.911) 51.559 10.052 ( 8.491 8.655 20.176) 23.538 10.794 ( 47.039 43.127 -11.054) 64.767 11.219 ( 36.745 30.782 17.275) 50.952 11.939 ( -11.018 -17.758 -8.194) 22.447 13.065 ( -14.603 19.803 5.109) 25.130 13.382 ( -15.016 19.957 -6.181) 25.729 14.451 ( 27.746 -1.532 5.108) 28.254 14.736 ( 27.039 -1.461 -5.084) 27.551 15.661 ( 4.970 6.509 0.669) 8.217 15.685 ( 4.020 -0.425 -0.252) 4.050 18.881 ( -5.211 12.477 4.995) 14.415 19.242 ( -25.138 4.410 -5.924) 26.201 20.030 ( 7.646 -6.959 -2.645) 10.671 20.184 ( 7.395 -15.086 -4.521) 17.399 22.136 ( -9.124 -11.785 17.544) 23.020 22.885 ( -10.019 -12.096 -10.538) 18.914 ======================= Grid point 467 (68/132) ======================= q-point: ( 0.25 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.135 ( 1.814 1.157 1.494) 2.620 3.211 ( 1.947 3.774 -0.253) 4.255 3.255 ( 2.621 2.147 -5.155) 6.169 3.341 ( 1.732 1.750 -3.358) 4.164 4.783 ( 20.269 19.586 36.764) 46.326 6.776 ( 5.096 3.684 -40.805) 41.286 8.137 ( 19.445 49.873 4.795) 53.744 8.413 ( 17.553 45.536 -4.191) 48.981 9.967 ( -9.486 -7.871 27.293) 29.947 11.108 ( -17.470 -19.562 -17.472) 31.514 12.418 ( 51.070 35.098 2.856) 62.033 12.441 ( 50.949 35.789 1.545) 62.282 12.972 ( -18.265 19.985 5.183) 27.566 13.287 ( -18.185 19.512 -6.062) 27.353 14.932 ( 28.486 -2.015 4.715) 28.944 15.192 ( 25.656 -0.715 -4.496) 26.056 15.737 ( 5.501 -4.437 1.861) 7.308 15.808 ( 5.037 4.407 -0.272) 6.698 18.787 ( -16.229 8.278 0.206) 18.219 18.899 ( -18.414 7.225 0.377) 19.784 20.153 ( 9.908 -4.034 -5.783) 12.161 20.203 ( 8.835 -12.544 -3.971) 15.849 21.837 ( -10.607 -12.643 17.786) 24.263 22.566 ( -11.634 -12.881 -10.064) 20.064 ======================= Grid point 468 (69/132) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 1.130 0.276 1.315) 1.755 3.275 ( 1.580 2.626 0.896) 3.193 3.303 ( 1.200 0.987 -4.405) 4.671 3.384 ( 1.480 1.064 -2.656) 3.222 5.352 ( 21.753 18.907 27.217) 39.641 6.897 ( 4.815 2.832 -31.603) 32.093 8.916 ( 12.598 46.981 3.577) 48.772 9.095 ( 10.187 36.560 -0.066) 37.953 9.700 ( -11.769 -1.501 17.881) 21.459 10.506 ( -22.759 -22.997 -11.188) 34.235 12.816 ( -20.582 19.408 5.488) 28.817 13.147 ( -19.133 18.529 -6.287) 27.367 13.657 ( 49.661 28.882 -0.265) 57.449 13.691 ( 49.506 29.581 -1.274) 57.684 15.401 ( 26.051 -0.202 4.119) 26.375 15.604 ( 18.238 3.334 -1.594) 18.609 15.814 ( 11.772 -7.157 2.027) 13.925 15.928 ( 5.018 1.940 -0.343) 5.391 18.565 ( -16.673 7.758 0.786) 18.406 18.681 ( -13.823 1.991 -0.576) 13.978 20.200 ( 4.719 -12.232 -2.437) 13.336 20.259 ( 6.215 -3.927 -8.311) 11.096 21.523 ( -10.395 -11.667 18.223) 24.005 22.225 ( -11.994 -12.678 -9.380) 19.813 ======================= Grid point 469 (70/132) ======================= q-point: ( 0.35 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.184 ( 0.839 -0.009 1.657) 1.857 3.319 ( 1.023 1.461 0.892) 1.994 3.323 ( 0.420 0.443 -3.297) 3.353 3.415 ( 1.191 0.489 -2.231) 2.576 5.914 ( 21.049 16.907 18.870) 32.939 6.995 ( 3.449 1.508 -21.203) 21.534 9.211 ( -6.732 -7.160 12.524) 15.919 9.538 ( 3.214 36.149 1.179) 36.311 9.799 ( -3.890 35.367 -2.863) 35.695 9.927 ( -17.632 -6.624 -4.833) 19.445 12.642 ( -20.857 18.858 5.981) 28.747 12.997 ( -18.532 17.936 -6.648) 26.633 14.686 ( 38.400 17.899 -2.151) 42.421 14.727 ( 38.463 18.681 -4.203) 42.966 15.807 ( 8.844 0.110 6.766) 11.136 15.860 ( 20.767 3.458 4.366) 21.501 16.012 ( 6.413 0.530 0.619) 6.465 16.118 ( 21.372 1.935 -3.197) 21.696 18.356 ( -12.108 -0.241 0.264) 12.113 18.431 ( -12.301 -5.892 -0.206) 13.641 20.104 ( -2.031 -11.189 -0.509) 11.384 20.296 ( 1.894 -2.552 -10.877) 11.332 21.262 ( -7.031 -8.384 17.844) 20.931 21.907 ( -9.925 -10.920 -8.364) 16.962 ======================= Grid point 470 (71/132) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.195 ( 0.551 -0.231 1.879) 1.972 3.329 ( 0.093 0.157 -2.988) 2.994 3.343 ( 0.476 0.694 1.220) 1.482 3.435 ( 0.770 -0.006 -2.048) 2.188 6.406 ( 16.373 12.947 11.651) 23.905 7.031 ( -0.217 -1.009 -10.785) 10.834 9.003 ( -5.243 -7.756 7.293) 11.867 9.367 ( -11.163 -15.339 -5.797) 19.837 10.021 ( -7.413 41.478 2.340) 42.200 10.156 ( -9.261 40.545 -2.376) 41.657 12.486 ( -18.303 19.459 6.635) 27.526 12.874 ( -15.874 18.320 -7.178) 25.281 15.303 ( 19.337 2.817 -5.070) 20.188 15.366 ( 20.251 5.222 -7.470) 22.207 15.917 ( 7.067 -2.909 9.359) 12.083 16.033 ( 2.948 -2.800 3.831) 5.586 16.382 ( 20.165 13.376 4.107) 24.544 16.551 ( 16.421 12.969 -2.386) 21.060 18.101 ( -7.077 -16.694 0.695) 18.146 18.169 ( -4.724 -13.418 -1.230) 14.279 19.932 ( -6.260 -5.413 2.680) 8.699 20.287 ( -0.822 -0.287 -13.256) 13.285 21.115 ( -2.288 -4.802 16.200) 17.051 21.678 ( -4.838 -7.660 -7.178) 11.559 ======================= Grid point 471 (72/132) ======================= q-point: ( 0.45 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.199 ( 0.245 -0.424 1.947) 2.008 3.331 ( -0.038 0.065 -2.791) 2.792 3.350 ( -0.110 0.191 1.233) 1.252 3.442 ( 0.232 -0.402 -2.001) 2.054 6.658 ( -1.432 2.481 7.203) 7.751 6.994 ( 0.583 -1.009 -4.616) 4.761 8.913 ( 1.817 -3.148 4.380) 5.692 9.176 ( 3.768 -6.527 -4.790) 8.930 10.174 ( -20.251 35.077 1.776) 40.542 10.284 ( -20.225 35.031 -2.092) 40.505 12.419 ( -12.771 22.120 6.996) 26.483 12.826 ( -11.658 20.192 -7.452) 24.478 15.473 ( 4.289 -7.429 -6.160) 10.560 15.566 ( 3.026 -5.241 -9.282) 11.080 15.976 ( 3.214 -5.567 9.227) 11.245 16.035 ( 2.374 -4.112 6.261) 7.858 16.687 ( -4.813 8.336 3.856) 10.369 16.803 ( -6.551 11.347 -1.180) 13.156 17.907 ( 10.200 -17.667 1.771) 20.477 18.037 ( 11.095 -19.218 -3.029) 22.396 19.838 ( -1.342 2.324 4.477) 5.219 20.276 ( -0.854 1.480 -14.362) 14.463 21.073 ( 1.395 -2.417 15.301) 15.553 21.595 ( 2.094 -3.626 -6.597) 7.814 ======================= Grid point 486 (73/132) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.050 ( 3.118 5.401 3.470) 7.137 3.109 ( 4.352 7.537 -4.424) 9.763 3.173 ( 1.089 1.886 -2.479) 3.300 3.281 ( 1.664 2.882 -4.296) 5.435 4.208 ( 11.995 20.776 46.494) 52.319 6.623 ( 3.475 6.018 -48.412) 48.908 7.285 ( 29.560 51.200 6.688) 59.497 7.643 ( 26.789 46.400 -5.632) 53.874 10.010 ( 10.707 18.544 13.912) 25.536 10.578 ( 32.961 57.090 -9.028) 66.537 11.053 ( 18.342 31.768 22.882) 43.234 11.951 ( -12.469 -21.597 -10.120) 26.913 13.392 ( 7.504 12.998 5.576) 16.011 13.724 ( 7.140 12.367 -6.723) 15.783 14.106 ( 4.637 8.032 4.990) 10.532 14.374 ( 4.521 7.831 -4.897) 10.284 15.649 ( 0.568 0.984 0.075) 1.138 15.651 ( 4.067 7.044 0.125) 8.135 19.010 ( 6.261 10.844 8.096) 14.910 19.638 ( 2.311 4.002 -16.365) 17.005 19.812 ( -10.338 -17.906 3.101) 20.908 19.992 ( -4.459 -7.723 -2.745) 9.331 22.156 ( -7.442 -12.891 17.687) 23.117 22.911 ( -7.804 -13.517 -10.631) 18.884 ======================= Grid point 487 (74/132) ======================= q-point: ( 0.20 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.122 ( 1.404 1.747 1.823) 2.889 3.218 ( 1.678 3.948 -2.543) 4.987 3.233 ( 2.662 2.837 -3.476) 5.217 3.333 ( 1.396 1.960 -3.588) 4.321 4.676 ( 15.939 22.227 38.593) 47.303 6.740 ( 3.789 4.727 -42.160) 42.593 8.294 ( 24.440 52.905 5.140) 58.503 8.556 ( 21.730 46.985 -2.959) 51.851 10.035 ( -5.733 -5.828 25.505) 26.784 11.173 ( -10.141 -15.113 -19.917) 26.980 12.020 ( 35.817 41.194 4.556) 54.777 12.038 ( 36.631 39.979 3.335) 54.325 13.516 ( -14.111 23.786 5.023) 28.108 13.830 ( -14.747 23.245 -6.510) 28.287 14.398 ( 25.071 -2.981 5.284) 25.795 14.672 ( 26.029 -4.333 -4.779) 26.817 15.654 ( 0.990 -1.792 2.768) 3.443 15.780 ( 3.648 5.028 -1.479) 6.386 19.078 ( -7.589 5.582 5.360) 10.839 19.369 ( -23.788 7.530 -1.273) 24.983 19.839 ( 15.221 -15.062 -4.508) 21.883 19.954 ( 6.619 -3.712 -8.459) 11.364 21.874 ( -9.016 -13.904 17.988) 24.458 22.615 ( -9.678 -14.398 -10.248) 20.149 ======================= Grid point 488 (75/132) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 0.934 0.613 1.632) 1.978 3.277 ( 1.282 2.646 -0.495) 2.981 3.292 ( 1.471 1.540 -3.658) 4.233 3.371 ( 1.210 1.145 -3.037) 3.464 5.203 ( 18.334 21.608 29.448) 40.869 6.852 ( 4.002 3.762 -33.704) 34.148 9.183 ( 14.182 47.924 4.242) 50.158 9.266 ( 10.445 30.419 6.351) 32.783 9.913 ( -4.233 13.718 11.621) 18.471 10.641 ( -19.670 -24.007 -11.595) 33.132 13.133 ( 43.344 34.672 0.541) 55.509 13.182 ( 43.375 36.091 -0.885) 56.434 13.437 ( -21.670 25.209 4.799) 33.587 13.740 ( -21.670 24.544 -6.042) 33.294 14.865 ( 31.012 -4.331 4.891) 31.693 15.131 ( 30.497 -5.109 -4.705) 31.278 15.663 ( 2.628 -2.159 5.490) 6.458 15.881 ( 3.305 2.811 -2.091) 4.816 18.901 ( -14.695 0.032 2.713) 14.943 19.042 ( -22.099 5.925 -0.487) 22.884 19.920 ( 11.501 -14.052 -1.450) 18.216 20.087 ( 9.078 -1.345 -10.883) 14.236 21.570 ( -9.379 -13.350 18.369) 24.569 22.287 ( -10.684 -14.479 -9.638) 20.413 ======================= Grid point 489 (76/132) ======================= q-point: ( 0.30 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.171 ( 0.775 0.197 1.999) 2.153 3.316 ( 0.838 1.197 -1.551) 2.131 3.321 ( 0.615 1.048 -1.427) 1.875 3.399 ( 1.106 0.466 -2.544) 2.813 5.745 ( 19.071 19.668 21.135) 34.601 6.953 ( 3.569 2.617 -24.008) 24.413 9.249 ( -7.057 -9.341 14.946) 18.985 9.796 ( -4.238 9.649 -4.956) 11.646 10.192 ( -7.594 23.143 -0.122) 24.358 10.311 ( 0.784 47.781 -2.536) 47.855 13.271 ( -24.623 24.774 4.890) 35.269 13.578 ( -22.676 23.222 -6.131) 33.031 14.191 ( 40.139 23.517 -1.073) 46.533 14.243 ( 39.969 24.650 -3.218) 47.069 15.383 ( 31.464 -1.399 4.519) 31.818 15.627 ( 30.778 -2.620 -4.228) 31.177 15.706 ( 4.311 -1.501 7.659) 8.916 15.952 ( 2.944 0.383 -1.299) 3.240 18.580 ( -16.692 -8.689 1.748) 18.899 18.686 ( -20.767 -2.763 -1.070) 20.977 19.959 ( 6.113 -9.303 0.399) 11.138 20.211 ( 5.633 -0.218 -12.204) 13.443 21.294 ( -7.504 -10.624 18.240) 22.403 21.960 ( -9.987 -13.263 -8.668) 18.729 ======================= Grid point 490 (77/132) ======================= q-point: ( 0.35 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.183 ( 0.595 -0.088 2.298) 2.376 3.330 ( 0.157 0.305 -2.893) 2.914 3.341 ( 0.484 0.716 0.658) 1.086 3.419 ( 0.922 -0.092 -2.275) 2.456 6.254 ( 17.367 16.438 13.818) 27.618 7.018 ( 1.367 0.708 -13.876) 13.961 9.016 ( -6.396 -9.879 8.620) 14.588 9.410 ( -13.935 -19.974 -5.761) 25.027 10.627 ( -4.923 53.400 2.949) 53.708 10.790 ( -7.411 52.510 -2.802) 53.105 13.087 ( -24.047 24.256 5.337) 34.570 13.418 ( -21.483 22.817 -6.469) 31.999 14.957 ( 26.266 8.881 -3.354) 27.929 15.024 ( 27.055 10.747 -6.251) 29.775 15.777 ( 5.886 -2.240 9.436) 11.345 15.924 ( 16.063 0.969 4.383) 16.678 16.040 ( 19.831 3.587 1.375) 20.199 16.192 ( 32.660 4.493 -3.350) 33.137 18.139 ( -17.118 -19.362 1.620) 25.894 18.243 ( -19.116 -15.722 -1.763) 24.813 19.945 ( -0.202 -3.191 2.286) 3.931 20.281 ( 1.921 1.175 -13.296) 13.486 21.107 ( -3.516 -6.733 16.817) 18.453 21.687 ( -6.689 -10.671 -7.347) 14.581 ======================= Grid point 491 (78/132) ======================= q-point: ( 0.40 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( 0.361 -0.307 2.439) 2.484 3.333 ( -0.038 0.168 -2.565) 2.571 3.351 ( 0.175 0.179 0.704) 0.748 3.429 ( 0.596 -0.517 -2.177) 2.315 6.647 ( 9.447 10.527 7.428) 15.976 6.999 ( -2.485 -1.946 -4.966) 5.884 8.863 ( -1.263 -5.930 3.597) 7.050 9.073 ( -3.271 -13.144 -3.685) 14.037 10.956 ( -18.401 49.553 1.964) 52.895 11.073 ( -19.723 48.924 -2.165) 52.794 12.949 ( -19.350 25.468 5.884) 32.522 13.308 ( -17.253 23.770 -6.911) 30.174 15.291 ( 10.037 -3.097 -4.979) 11.624 15.409 ( 11.209 -0.573 -9.391) 14.634 15.850 ( 5.300 -4.077 9.736) 11.812 15.957 ( 1.556 -4.398 5.838) 7.473 16.664 ( 24.578 13.721 3.717) 28.393 16.827 ( 24.465 13.496 -2.372) 28.042 17.619 ( -9.926 -30.105 1.445) 31.732 17.720 ( -10.632 -30.407 -2.178) 32.286 19.908 ( -2.896 2.460 3.791) 5.368 20.308 ( -0.478 2.028 -13.952) 14.106 21.028 ( 0.112 -3.672 15.076) 15.517 21.528 ( -0.689 -7.065 -6.209) 9.431 ======================= Grid point 507 (79/132) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.147 ( 0.533 0.922 1.741) 2.041 3.283 ( 1.199 2.076 -4.407) 5.017 3.283 ( 1.392 2.410 0.064) 2.784 3.366 ( 0.773 1.339 -3.227) 3.578 5.151 ( 14.036 24.311 30.251) 41.269 6.836 ( 2.695 4.668 -34.432) 34.852 9.310 ( 9.965 17.261 10.851) 22.693 9.332 ( 27.545 47.710 3.398) 55.196 10.041 ( 9.554 16.548 8.038) 20.730 10.696 ( -14.838 -25.700 -11.733) 31.911 12.908 ( 26.237 45.444 1.169) 52.488 12.968 ( 26.865 46.531 -0.879) 53.736 13.949 ( 8.059 13.958 4.172) 16.649 14.225 ( 6.447 11.167 -5.988) 14.217 14.420 ( 5.035 8.721 4.257) 10.933 14.627 ( 3.048 5.279 -3.353) 6.957 15.631 ( -0.099 -0.171 5.465) 5.468 15.867 ( 2.020 3.499 -2.636) 4.824 19.047 ( -5.226 -9.052 6.233) 12.169 19.436 ( -8.219 -14.235 -6.685) 17.745 19.585 ( 1.963 3.400 4.053) 5.642 19.982 ( 3.130 5.421 -13.523) 14.901 21.584 ( -8.255 -14.299 18.445) 24.755 22.307 ( -9.078 -15.723 -9.735) 20.601 ======================= Grid point 508 (80/132) ======================= q-point: ( 0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.162 ( 0.508 0.456 2.197) 2.300 3.314 ( 0.680 1.040 -3.099) 3.339 3.322 ( 0.764 1.413 -0.096) 1.609 3.388 ( 0.698 0.578 -2.874) 3.014 5.651 ( 15.657 22.370 22.400) 35.318 6.927 ( 2.847 3.602 -25.485) 25.895 9.269 ( -6.728 -10.688 16.258) 20.587 9.897 ( -7.588 -8.763 -7.587) 13.854 10.504 ( 9.433 35.583 2.797) 36.918 10.693 ( 15.085 49.041 -3.561) 51.432 13.801 ( 29.104 30.760 -0.569) 42.350 13.873 ( 24.571 30.256 -3.402) 39.124 13.988 ( -16.617 30.034 4.162) 34.576 14.260 ( -20.272 26.069 -5.932) 33.552 14.766 ( 31.822 -4.911 5.248) 32.623 15.001 ( 33.023 -7.133 -3.475) 33.963 15.648 ( 1.821 0.358 7.237) 7.471 15.922 ( 1.509 1.126 -2.334) 2.999 18.742 ( -14.340 -15.280 4.601) 21.454 19.002 ( -20.996 -13.424 -4.214) 25.275 19.746 ( 9.804 -0.298 2.781) 10.195 20.122 ( 5.854 4.489 -14.057) 15.875 21.310 ( -7.311 -11.892 18.429) 23.119 21.987 ( -9.317 -14.758 -8.843) 19.565 ======================= Grid point 509 (81/132) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( 0.459 0.133 2.612) 2.656 3.329 ( 0.296 0.456 -2.558) 2.616 3.341 ( 0.321 0.681 0.092) 0.758 3.403 ( 0.724 -0.055 -2.610) 2.709 6.143 ( 15.714 19.349 15.357) 29.277 7.002 ( 1.983 2.165 -16.030) 16.297 9.026 ( -6.813 -11.102 9.689) 16.234 9.445 ( -14.743 -22.947 -5.810) 27.887 11.198 ( 6.011 56.217 3.634) 56.655 11.400 ( 3.425 55.609 -3.476) 55.823 13.794 ( -26.364 26.100 3.792) 37.291 14.060 ( -22.952 23.560 -5.988) 33.432 14.603 ( 26.262 16.835 -1.925) 31.254 14.682 ( 26.213 18.293 -4.954) 32.347 15.349 ( 37.972 -1.860 4.552) 38.289 15.548 ( 34.170 -3.671 -0.575) 34.371 15.707 ( 6.521 0.067 6.422) 9.153 15.942 ( 1.121 -1.470 -0.633) 1.954 18.257 ( -18.859 -22.197 3.195) 29.301 18.442 ( -22.642 -21.344 -3.254) 31.286 19.890 ( 5.096 2.426 2.792) 6.297 20.252 ( 3.800 3.717 -13.892) 14.874 21.102 ( -4.426 -8.005 17.261) 19.535 21.695 ( -7.683 -12.666 -7.496) 16.603 ======================= Grid point 510 (82/132) ======================= q-point: ( 0.35 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.181 ( 0.342 -0.109 2.865) 2.887 3.335 ( -0.001 0.272 -2.220) 2.237 3.349 ( 0.186 0.126 0.186) 0.292 3.412 ( 0.662 -0.524 -2.491) 2.630 6.574 ( 12.689 14.827 8.923) 21.459 7.024 ( -1.270 -0.048 -7.047) 7.160 8.835 ( -3.423 -7.693 3.575) 9.147 9.019 ( -8.430 -17.918 -2.861) 20.008 11.760 ( -8.992 57.321 2.507) 58.076 11.906 ( -11.693 56.616 -2.597) 57.869 13.597 ( -24.653 25.273 4.438) 35.584 13.895 ( -21.682 23.522 -6.282) 32.601 15.064 ( 14.914 2.271 -4.009) 15.610 15.175 ( 16.821 4.474 -7.653) 19.014 15.713 ( 5.986 -4.643 9.717) 12.321 15.885 ( 3.208 -3.837 4.775) 6.915 16.143 ( 38.458 4.474 1.966) 38.767 16.257 ( 41.809 0.363 -2.292) 41.873 17.638 ( -22.053 -28.480 2.421) 36.102 17.779 ( -24.210 -27.729 -2.564) 36.899 19.971 ( 0.052 4.711 3.067) 5.622 20.327 ( 1.080 2.667 -13.129) 13.441 20.996 ( -0.949 -3.979 14.722) 15.280 21.478 ( -3.457 -9.768 -5.934) 11.941 ======================= Grid point 511 (83/132) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.184 ( 0.157 -0.273 2.947) 2.964 3.336 ( -0.128 0.221 -2.096) 2.112 3.351 ( 0.075 -0.129 0.209) 0.257 3.416 ( 0.457 -0.791 -2.463) 2.627 6.815 ( -2.966 5.137 4.201) 7.269 6.970 ( -0.075 0.129 -1.216) 1.225 8.764 ( 2.163 -3.746 1.018) 4.444 8.843 ( 5.378 -9.315 -1.617) 10.877 11.986 ( -29.154 50.496 1.870) 58.338 12.098 ( -29.332 50.804 -2.086) 58.701 13.495 ( -16.146 27.965 4.887) 32.659 13.815 ( -14.889 25.788 -6.596) 30.499 15.201 ( 3.194 -5.532 -4.661) 7.907 15.353 ( 2.818 -4.880 -10.437) 11.861 15.740 ( 3.939 -6.822 10.426) 13.067 15.867 ( 2.433 -4.215 6.781) 8.347 16.910 ( 17.264 -29.901 0.282) 34.528 16.913 ( 2.478 -4.292 3.060) 5.825 16.953 ( 15.540 -26.916 -0.347) 31.081 17.111 ( -1.709 2.960 -2.800) 4.419 19.994 ( -3.002 5.199 3.259) 6.831 20.349 ( -0.878 1.521 -12.545) 12.668 20.972 ( 1.007 -1.745 13.106) 13.260 21.395 ( 3.432 -5.945 -5.119) 8.563 ======================= Grid point 529 (84/132) ======================= 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.171 ( 0.195 0.338 2.729) 2.757 3.329 ( 0.309 0.535 -2.359) 2.439 3.342 ( 0.359 0.621 -0.099) 0.724 3.396 ( 0.132 0.229 -2.838) 2.850 6.102 ( 12.561 21.757 15.914) 29.739 6.995 ( 1.699 2.943 -16.797) 17.137 9.029 ( -6.705 -11.613 10.093) 16.784 9.459 ( -14.093 -24.410 -5.842) 28.785 11.451 ( 27.380 47.423 4.035) 54.908 11.677 ( 26.633 46.129 -3.933) 53.411 14.351 ( 7.946 13.762 -3.668) 16.309 14.352 ( 12.480 21.616 -2.957) 25.135 14.593 ( 5.080 8.799 1.884) 10.334 14.661 ( 15.695 27.184 -0.809) 31.400 14.852 ( 3.604 6.242 0.774) 7.249 14.907 ( 9.197 15.930 -1.901) 18.492 15.665 ( 0.649 1.125 8.369) 8.470 15.925 ( -0.475 -0.823 -1.107) 1.459 18.315 ( -14.948 -25.890 3.919) 30.151 18.543 ( -16.748 -29.008 -4.071) 33.742 19.851 ( 4.481 7.761 3.283) 9.544 20.236 ( 3.324 5.757 -14.274) 15.746 21.101 ( -4.846 -8.394 17.420) 19.935 21.698 ( -7.777 -13.470 -7.557) 17.293 ======================= Grid point 530 (85/132) ======================= q-point: ( 0.30 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( 0.199 0.087 3.119) 3.126 3.337 ( 0.145 0.298 -1.734) 1.765 3.349 ( 0.028 0.129 -0.209) 0.247 3.399 ( 0.287 -0.310 -2.898) 2.928 6.520 ( 11.795 17.514 9.951) 23.343 7.039 ( 0.400 1.388 -8.539) 8.660 8.824 ( -4.592 -8.437 3.760) 10.316 8.999 ( -11.215 -20.302 -2.437) 23.322 12.326 ( 12.423 53.859 3.268) 55.370 12.516 ( 10.086 53.479 -3.388) 54.527 14.302 ( -25.413 23.170 1.681) 34.431 14.503 ( -17.870 19.210 -6.259) 26.973 14.850 ( 13.381 6.306 -1.997) 14.927 14.967 ( 11.159 9.274 -2.905) 14.798 15.319 ( 32.017 -0.312 1.240) 32.043 15.482 ( 37.464 -3.361 -1.969) 37.666 15.709 ( 5.330 1.027 9.121) 10.614 15.894 ( 0.228 -3.050 1.516) 3.413 17.724 ( -19.689 -28.971 3.059) 35.162 17.898 ( -21.223 -29.919 -3.074) 36.810 20.001 ( 3.290 7.035 2.676) 8.215 20.329 ( 1.804 3.052 -12.493) 12.986 20.981 ( -1.682 -3.675 14.401) 14.958 21.452 ( -5.656 -11.084 -5.798) 13.728 ======================= Grid point 531 (86/132) ======================= q-point: ( 0.35 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 800 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 0.134 -0.080 3.324) 3.328 3.341 ( -0.031 0.269 -1.467) 1.492 3.349 ( 0.016 -0.137 -0.210) 0.251 3.400 ( 0.395 -0.626 -2.963) 3.054 6.844 ( 7.340 11.386 4.379) 14.237 7.019 ( -3.834 -0.411 -1.738) 4.230 8.698 ( -1.964 -12.816 0.107) 12.966 8.710 ( -0.786 -5.094 -0.321) 5.165 12.917 ( -11.521 55.638 2.292) 56.864 13.056 ( -14.369 55.914 -2.568) 57.788 14.082 ( -22.517 21.811 3.410) 31.534 14.346 ( -18.981 20.357 -6.297) 28.537 15.066 ( 7.823 -2.026 -4.119) 9.071 15.218 ( 9.190 -0.073 -8.309) 12.389 15.564 ( 7.733 -10.796 9.791) 16.499 15.789 ( 1.826 -5.692 4.253) 7.336 16.091 ( 37.830 -16.999 0.419) 41.475 16.143 ( 32.989 -9.245 0.827) 34.270 17.091 ( -19.238 -21.478 3.399) 29.034 17.266 ( -17.678 -18.645 -2.851) 25.851 20.094 ( -0.932 6.609 2.181) 7.022 20.361 ( 0.394 0.196 -9.504) 9.514 20.957 ( 0.066 0.282 10.072) 10.076 21.293 ( -0.432 -8.424 -4.036) 9.351 ======================= Grid point 550 (87/132) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.178 ( 0.028 0.048 3.467) 3.468 3.342 ( 0.119 0.206 -1.005) 1.033 3.349 ( -0.064 -0.112 -0.401) 0.422 3.393 ( -0.148 -0.256 -3.355) 3.368 6.834 ( 7.351 12.733 5.036) 15.541 7.053 ( -0.085 -0.147 -2.701) 2.706 8.649 ( -7.672 -13.288 0.855) 15.367 8.692 ( -2.581 -4.470 -0.739) 5.215 13.336 ( 25.513 44.189 2.951) 51.111 13.524 ( 25.430 44.046 -3.532) 50.982 14.638 ( 0.900 1.560 -2.609) 3.170 14.768 ( 2.845 4.927 -5.507) 7.918 14.867 ( 0.763 1.322 2.824) 3.210 15.079 ( 2.385 4.131 0.215) 4.775 15.331 ( -0.934 -1.617 -4.123) 4.526 15.410 ( -0.741 -1.283 -2.995) 3.341 15.782 ( 3.234 5.602 7.324) 9.772 15.829 ( -1.523 -2.637 5.171) 6.002 17.152 ( -14.456 -25.039 3.377) 29.109 17.328 ( -13.539 -23.451 -2.904) 27.234 20.140 ( 3.554 6.155 1.511) 7.266 20.354 ( -0.387 -0.671 -7.693) 7.732 20.961 ( 0.914 1.584 8.397) 8.594 21.251 ( -4.908 -8.500 -3.487) 10.416 ======================= Grid point 551 (88/132) ======================= q-point: ( 0.35 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 420 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.178 ( 0.016 -0.028 3.595) 3.595 3.345 ( -0.066 0.115 -0.707) 0.719 3.346 ( 0.032 -0.055 -0.428) 0.433 3.390 ( 0.177 -0.307 -3.615) 3.633 7.008 ( -0.867 1.502 1.258) 2.143 7.016 ( -1.676 2.902 0.972) 3.490 8.505 ( 3.019 -5.229 2.576) 6.565 8.646 ( 0.891 -1.544 -2.444) 3.025 13.935 ( -22.671 39.267 1.966) 45.384 14.099 ( -23.842 41.295 -3.951) 47.846 14.451 ( -8.527 14.769 3.061) 17.327 14.687 ( -6.874 11.907 -6.118) 15.049 14.949 ( 6.903 -11.957 0.229) 13.809 15.183 ( 1.837 -3.182 -8.084) 8.880 15.254 ( 8.993 -15.577 4.010) 18.429 15.424 ( 18.548 -32.127 -3.251) 37.239 15.787 ( 1.503 -2.603 8.035) 8.579 15.879 ( 6.525 -11.302 2.982) 13.387 16.856 ( 2.142 -3.709 4.460) 6.183 17.067 ( 1.882 -3.260 -3.174) 4.924 20.218 ( -2.973 5.149 0.289) 5.953 20.330 ( 1.644 -2.847 -4.171) 5.311 21.003 ( -2.098 3.633 4.002) 5.798 21.142 ( 3.506 -6.072 -1.414) 7.152 ======================= Grid point 842 (89/132) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.000 0.000 -28.128) 28.128 1.240 ( -0.000 -0.000 -28.128) 28.128 1.240 ( -0.000 0.000 28.128) 28.128 1.240 ( 0.000 0.000 28.128) 28.128 4.039 ( 0.000 -0.000 -22.219) 22.219 4.039 ( 0.000 0.000 -22.219) 22.219 4.039 ( 0.000 0.000 22.219) 22.219 4.039 ( -0.000 0.000 22.219) 22.219 4.654 ( 0.000 0.000 -100.332) 100.332 4.654 ( 0.000 0.000 100.332) 100.332 12.633 ( -0.000 0.000 -54.962) 54.962 12.633 ( -0.000 0.000 54.962) 54.962 12.744 ( 0.000 -0.000 -7.753) 7.753 12.744 ( -0.000 0.000 -7.753) 7.753 12.744 ( 0.000 -0.000 7.753) 7.753 12.744 ( 0.000 0.000 7.753) 7.753 15.104 ( 0.000 -0.000 -4.059) 4.059 15.104 ( 0.000 0.000 -4.059) 4.059 15.104 ( -0.000 -0.000 4.059) 4.059 15.104 ( 0.000 0.000 4.059) 4.059 23.304 ( 0.000 0.000 -20.909) 20.909 23.304 ( -0.000 0.000 20.909) 20.909 25.533 ( 0.000 0.000 -10.407) 10.407 25.533 ( -0.000 0.000 10.407) 10.407 ======================= Grid point 844 (90/132) ======================= q-point: ( 0.05 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 24.943 14.401 -24.302) 37.685 1.587 ( 24.943 14.401 24.302) 37.685 1.916 ( 39.663 22.899 -22.474) 51.016 1.916 ( 39.663 22.899 22.474) 51.016 4.137 ( 8.730 5.040 -22.443) 24.602 4.137 ( 8.730 5.040 22.443) 24.602 4.308 ( 22.403 12.934 -18.144) 31.597 4.308 ( 22.403 12.934 18.144) 31.597 4.715 ( 7.880 4.549 -92.553) 92.999 4.715 ( 7.880 4.549 92.553) 92.999 12.522 ( -5.703 -3.293 -44.829) 45.310 12.522 ( -5.703 -3.293 44.829) 45.310 12.754 ( 0.807 0.466 -7.797) 7.852 12.754 ( 0.807 0.466 7.797) 7.852 12.940 ( 13.240 7.644 -1.665) 15.379 12.940 ( 13.240 7.644 1.665) 15.379 15.129 ( 2.096 1.210 -4.090) 4.753 15.129 ( 2.096 1.210 4.090) 4.753 15.862 ( 53.858 31.095 -22.240) 66.047 15.862 ( 53.858 31.095 22.240) 66.047 23.234 ( -6.894 -3.980 -20.686) 22.165 23.234 ( -6.894 -3.980 20.686) 22.165 24.669 ( -60.981 -35.208 -13.901) 71.774 24.669 ( -60.981 -35.208 13.901) 71.774 ======================= Grid point 846 (91/132) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 24.607 14.207 -19.984) 34.738 2.201 ( 24.607 14.207 19.984) 34.738 2.613 ( 18.466 10.661 -17.358) 27.495 2.613 ( 18.466 10.661 17.358) 27.495 4.473 ( 20.420 11.790 -21.666) 32.022 4.473 ( 20.420 11.790 21.666) 32.022 4.667 ( 7.329 4.231 -68.172) 68.695 4.667 ( 7.329 4.231 68.172) 68.695 5.506 ( 58.474 33.760 -5.013) 67.706 5.506 ( 58.474 33.760 5.013) 67.706 12.379 ( -6.833 -3.945 -47.407) 48.059 12.379 ( -6.833 -3.945 47.407) 48.059 12.776 ( 0.940 0.543 -7.915) 7.989 12.776 ( 0.940 0.543 7.915) 7.989 13.335 ( 20.059 11.581 -3.689) 23.454 13.335 ( 20.059 11.581 3.689) 23.454 15.203 ( 4.207 2.429 -4.171) 6.403 15.203 ( 4.207 2.429 4.171) 6.403 17.156 ( 51.168 29.542 -33.293) 67.818 17.156 ( 51.168 29.542 33.293) 67.818 22.721 ( -46.618 -26.915 -24.515) 59.150 22.721 ( -46.618 -26.915 24.515) 59.150 23.469 ( -25.275 -14.592 -23.742) 37.622 23.469 ( -25.275 -14.592 23.742) 37.622 ======================= Grid point 848 (92/132) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( 15.581 8.996 -14.868) 23.340 2.674 ( 15.581 8.996 14.868) 23.340 2.884 ( 7.024 4.055 -12.032) 14.510 2.884 ( 7.024 4.055 12.032) 14.510 4.844 ( 8.518 4.918 -73.005) 73.665 4.844 ( 8.518 4.918 73.005) 73.665 5.093 ( 31.865 18.397 -17.910) 40.923 5.093 ( 31.865 18.397 17.910) 40.923 7.086 ( 72.422 41.813 -5.164) 83.785 7.086 ( 72.422 41.813 5.164) 83.785 12.192 ( -9.281 -5.358 -46.095) 47.324 12.192 ( -9.281 -5.358 46.095) 47.324 12.790 ( 0.087 0.050 -8.066) 8.067 12.790 ( 0.087 0.050 8.066) 8.067 13.851 ( 23.340 13.475 -6.543) 27.734 13.851 ( 23.340 13.475 6.543) 27.734 15.325 ( 6.174 3.564 -4.276) 8.313 15.325 ( 6.174 3.564 4.276) 8.313 18.156 ( 33.538 19.363 -28.708) 48.206 18.156 ( 33.538 19.363 28.708) 48.206 21.514 ( -47.504 -27.427 -19.478) 58.209 21.514 ( -47.504 -27.427 19.478) 58.209 23.151 ( -9.690 -5.595 -20.135) 23.036 23.151 ( -9.690 -5.595 20.135) 23.036 ======================= Grid point 850 (93/132) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 9.023 5.210 -9.921) 14.387 2.954 ( 9.023 5.210 9.921) 14.387 3.006 ( 4.108 2.372 -7.144) 8.575 3.006 ( 4.108 2.372 7.144) 8.575 5.074 ( 11.081 6.397 -67.683) 68.882 5.074 ( 11.081 6.397 67.683) 68.882 5.915 ( 37.155 21.452 -13.491) 44.974 5.915 ( 37.155 21.452 13.491) 44.974 8.789 ( 71.298 41.164 -6.268) 82.566 8.789 ( 71.298 41.164 6.268) 82.566 11.945 ( -11.445 -6.608 -40.238) 42.353 11.945 ( -11.445 -6.608 40.238) 42.353 12.774 ( -1.567 -0.905 -8.214) 8.411 12.774 ( -1.567 -0.905 8.214) 8.411 14.399 ( 22.878 13.208 -7.118) 27.359 14.399 ( 22.878 13.208 7.118) 27.359 15.488 ( 7.637 4.409 -4.384) 9.847 15.488 ( 7.637 4.409 4.384) 9.847 18.697 ( 11.733 6.774 -20.074) 24.218 18.697 ( 11.733 6.774 20.074) 24.218 20.640 ( -25.358 -14.641 -10.616) 31.146 20.640 ( -25.358 -14.641 10.616) 31.146 22.921 ( -10.362 -5.982 -18.923) 22.388 22.921 ( -10.362 -5.982 18.923) 22.388 ======================= Grid point 852 (94/132) ======================= 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.091 ( 3.207 1.852 -3.106) 4.833 3.091 ( 3.207 1.852 3.106) 4.833 3.122 ( 5.684 3.282 -6.607) 9.313 3.122 ( 5.684 3.282 6.607) 9.313 5.360 ( 13.266 7.659 -60.000) 61.925 5.360 ( 13.266 7.659 60.000) 61.925 6.792 ( 37.033 21.381 -10.350) 43.996 6.792 ( 37.033 21.381 10.350) 43.996 10.306 ( 51.724 29.863 -13.689) 61.275 10.306 ( 51.724 29.863 13.689) 61.275 11.736 ( -0.494 -0.285 -25.311) 25.317 11.736 ( -0.494 -0.285 25.311) 25.317 12.714 ( -3.517 -2.031 -8.369) 9.302 12.714 ( -3.517 -2.031 8.369) 9.302 14.904 ( 19.925 11.504 -5.984) 23.773 14.904 ( 19.925 11.504 5.984) 23.773 15.676 ( 8.230 4.752 -4.475) 10.504 15.676 ( 8.230 4.752 4.475) 10.504 18.715 ( -7.552 -4.360 -8.475) 12.160 18.715 ( -7.552 -4.360 8.475) 12.160 20.340 ( -2.639 -1.524 -7.971) 8.533 20.340 ( -2.639 -1.524 7.971) 8.533 22.657 ( -12.214 -7.052 -18.108) 22.953 22.657 ( -12.214 -7.052 18.108) 22.953 ======================= Grid point 854 (95/132) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( 2.474 1.428 -1.983) 3.478 3.158 ( 2.474 1.428 1.983) 3.478 3.232 ( 3.856 2.226 -4.631) 6.424 3.232 ( 3.856 2.226 4.631) 6.424 5.691 ( 14.859 8.579 -50.529) 53.363 5.691 ( 14.859 8.579 50.529) 53.363 7.626 ( 33.748 19.484 -8.214) 39.825 7.626 ( 33.748 19.484 8.214) 39.825 10.705 ( -11.539 -6.662 -29.363) 32.245 10.705 ( -11.539 -6.662 29.363) 32.245 12.414 ( 52.158 30.114 -1.234) 60.240 12.414 ( 52.158 30.114 1.234) 60.240 12.611 ( -5.235 -3.022 -8.622) 10.530 12.611 ( -5.235 -3.022 8.622) 10.530 15.328 ( 16.339 9.434 -3.645) 19.216 15.328 ( 16.339 9.434 3.645) 19.216 15.866 ( 7.818 4.514 -4.538) 10.104 15.866 ( 7.818 4.514 4.538) 10.104 18.500 ( -8.596 -4.963 -5.373) 11.287 18.500 ( -8.596 -4.963 5.373) 11.287 20.359 ( 1.785 1.031 -5.016) 5.423 20.359 ( 1.785 1.031 5.016) 5.423 22.350 ( -13.866 -8.005 -17.457) 23.687 22.350 ( -13.866 -8.005 17.457) 23.687 ======================= Grid point 856 (96/132) ======================= q-point: ( 0.35 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.206 ( 1.685 0.973 -2.713) 3.338 3.206 ( 1.685 0.973 2.713) 3.338 3.307 ( 2.637 1.523 -3.513) 4.649 3.307 ( 2.637 1.523 3.513) 4.649 6.049 ( 15.559 8.983 -39.787) 43.655 6.049 ( 15.559 8.983 39.787) 43.655 8.357 ( 28.364 16.376 -6.487) 33.388 8.357 ( 28.364 16.376 6.487) 33.388 10.267 ( -22.146 -12.786 -23.253) 34.563 10.267 ( -22.146 -12.786 23.253) 34.563 12.474 ( -6.258 -3.613 -9.112) 11.629 12.474 ( -6.258 -3.613 9.112) 11.629 13.675 ( 51.582 29.781 -0.744) 59.566 13.675 ( 51.582 29.781 0.744) 59.566 15.677 ( 13.747 7.937 -1.380) 15.934 15.677 ( 13.747 7.937 1.380) 15.934 16.035 ( 6.530 3.770 -4.567) 8.815 16.035 ( 6.530 3.770 4.567) 8.815 18.351 ( -4.103 -2.369 -7.502) 8.873 18.351 ( -4.103 -2.369 7.502) 8.873 20.364 ( -1.846 -1.066 -2.390) 3.202 20.364 ( -1.846 -1.066 2.390) 3.202 22.019 ( -14.016 -8.092 -16.761) 23.299 22.019 ( -14.016 -8.092 16.761) 23.299 ======================= Grid point 858 (97/132) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( 0.977 0.564 -3.006) 3.211 3.237 ( 0.977 0.564 3.006) 3.211 3.357 ( 1.671 0.965 -2.938) 3.515 3.357 ( 1.671 0.965 2.938) 3.515 6.407 ( 14.587 8.422 -28.471) 33.080 6.407 ( 14.587 8.422 28.471) 33.080 8.940 ( 21.063 12.160 -4.845) 24.799 8.940 ( 21.063 12.160 4.845) 24.799 9.747 ( -21.122 -12.195 -16.378) 29.378 9.747 ( -21.122 -12.195 16.378) 29.378 12.327 ( -6.051 -3.494 -9.920) 12.134 12.327 ( -6.051 -3.494 9.920) 12.134 14.741 ( 37.938 21.903 -0.715) 43.812 14.741 ( 37.938 21.903 0.715) 43.812 15.987 ( 12.949 7.476 -1.296) 15.009 15.987 ( 12.949 7.476 1.296) 15.009 16.167 ( 4.632 2.674 -4.569) 7.034 16.167 ( 4.632 2.674 4.569) 7.034 18.300 ( -0.515 -0.297 -5.773) 5.803 18.300 ( -0.515 -0.297 5.773) 5.803 20.262 ( -6.791 -3.921 -1.443) 7.973 20.262 ( -6.791 -3.921 1.443) 7.973 21.717 ( -11.186 -6.458 -15.510) 20.184 21.717 ( -11.186 -6.458 15.510) 20.184 ======================= Grid point 860 (98/132) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.253 ( 0.430 0.248 -3.002) 3.042 3.253 ( 0.430 0.248 3.002) 3.042 3.386 ( 0.814 0.470 -2.691) 2.851 3.386 ( 0.814 0.470 2.691) 2.851 6.705 ( 9.988 5.767 -17.268) 20.766 6.705 ( 9.988 5.767 17.268) 20.766 9.325 ( -13.792 -7.963 -10.886) 19.291 9.325 ( -13.793 -7.963 10.886) 19.291 9.327 ( 11.534 6.659 -3.395) 13.744 9.327 ( 11.534 6.659 3.395) 13.744 12.206 ( -3.958 -2.285 -10.854) 11.777 12.206 ( -3.958 -2.285 10.854) 11.777 15.396 ( 17.535 10.124 -0.733) 20.261 15.396 ( 17.535 10.124 0.733) 20.261 16.250 ( 2.388 1.379 -4.562) 5.331 16.250 ( 2.388 1.379 4.562) 5.331 16.282 ( 11.333 6.543 -2.540) 13.331 16.282 ( 11.333 6.543 2.540) 13.331 18.317 ( 1.609 0.929 -1.679) 2.504 18.317 ( 1.609 0.929 1.679) 2.504 20.074 ( -8.007 -4.623 -6.946) 11.565 20.074 ( -8.007 -4.623 6.946) 11.565 21.515 ( -5.777 -3.335 -13.682) 15.221 21.515 ( -5.777 -3.335 13.682) 15.221 ======================= Grid point 862 (99/132) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.258 ( 0.000 0.000 -2.971) 2.971 3.258 ( 0.000 0.000 2.971) 2.971 3.396 ( 0.000 0.000 -2.626) 2.626 3.396 ( 0.000 0.000 2.626) 2.626 6.831 ( 0.000 0.000 -10.324) 10.324 6.831 ( -0.000 -0.000 10.324) 10.324 9.154 ( 0.000 0.000 -8.520) 8.520 9.154 ( 0.000 0.000 8.520) 8.520 9.464 ( 0.000 0.000 -2.753) 2.753 9.464 ( 0.000 0.000 2.753) 2.753 12.157 ( -0.000 -0.000 -11.311) 11.311 12.157 ( 0.000 0.000 11.311) 11.311 15.591 ( 0.000 0.000 -1.152) 1.152 15.591 ( 0.000 0.000 1.152) 1.152 16.278 ( 0.000 0.000 -4.558) 4.558 16.278 ( 0.000 0.000 4.558) 4.558 16.433 ( -0.000 -0.000 -4.056) 4.056 16.433 ( 0.000 0.000 4.056) 4.056 18.344 ( 0.000 0.000 -3.998) 3.998 18.344 ( 0.000 0.000 3.998) 3.998 19.964 ( 0.000 0.000 -10.451) 10.451 19.964 ( 0.000 0.000 10.451) 10.451 21.448 ( 0.000 0.000 -12.763) 12.763 21.448 ( 0.000 0.000 12.763) 12.763 ======================= Grid point 886 (100/132) ======================= q-point: ( 0.05 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 15.567 26.962 -21.027) 37.569 2.052 ( 15.567 26.962 21.027) 37.569 2.474 ( 13.916 24.103 -18.896) 33.640 2.474 ( 13.916 24.103 18.896) 33.640 4.361 ( 10.142 17.567 -22.512) 30.302 4.361 ( 10.142 17.567 22.512) 30.302 4.617 ( 5.567 9.642 -55.388) 56.496 4.617 ( 5.567 9.642 55.388) 56.496 5.160 ( 27.480 47.596 -16.244) 57.310 5.160 ( 27.480 47.596 16.244) 57.310 12.413 ( -3.921 -6.791 -46.163) 46.824 12.413 ( -3.921 -6.791 46.163) 46.824 12.818 ( 2.550 4.417 -8.294) 9.737 12.818 ( 2.550 4.417 8.294) 9.737 13.171 ( 8.821 15.278 -0.996) 17.670 13.171 ( 8.821 15.278 0.996) 17.670 15.180 ( 2.204 3.818 -4.120) 6.034 15.180 ( 2.204 3.818 4.120) 6.034 16.825 ( 31.709 54.922 -32.530) 71.274 16.825 ( 31.709 54.922 32.530) 71.274 22.968 ( -17.955 -31.099 -22.508) 42.381 22.968 ( -17.955 -31.099 22.508) 42.381 23.681 ( -24.875 -43.085 -25.239) 55.786 23.681 ( -24.875 -43.085 25.239) 55.786 ======================= Grid point 888 (101/132) ======================= q-point: ( 0.10 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 13.509 17.601 -16.521) 27.663 2.549 ( 13.509 17.601 16.521) 27.663 2.811 ( 7.459 8.038 -13.872) 17.683 2.811 ( 7.459 8.038 13.872) 17.683 4.762 ( 7.663 7.785 -67.636) 68.513 4.762 ( 7.663 7.785 67.636) 68.513 4.889 ( 19.395 26.973 -24.897) 41.516 4.889 ( 19.395 26.973 24.897) 41.516 6.465 ( 53.360 58.436 -3.885) 79.229 6.465 ( 53.360 58.436 3.885) 79.229 12.251 ( -5.970 -8.242 -46.214) 47.321 12.251 ( -5.970 -8.242 46.214) 47.321 12.891 ( -2.677 9.640 -8.135) 12.895 12.891 ( -2.677 9.640 8.135) 12.895 13.561 ( 19.954 10.749 -4.900) 23.189 13.561 ( 19.954 10.749 4.900) 23.189 15.282 ( 4.065 5.302 -4.116) 7.847 15.282 ( 4.065 5.302 4.116) 7.847 17.862 ( 30.500 36.494 -31.151) 56.854 17.862 ( 30.500 36.494 31.151) 56.854 21.927 ( -39.714 -46.233 -22.836) 65.086 21.927 ( -39.714 -46.233 22.836) 65.086 23.233 ( -8.118 -9.515 -20.896) 24.353 23.233 ( -8.118 -9.515 20.896) 24.353 ======================= Grid point 890 (102/132) ======================= q-point: ( 0.15 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 8.357 9.802 -11.363) 17.177 2.875 ( 8.357 9.802 11.363) 17.177 2.962 ( 4.246 3.628 -9.083) 10.663 2.962 ( 4.246 3.628 9.083) 10.663 4.970 ( 8.689 7.698 -69.650) 70.611 4.970 ( 8.689 7.698 69.650) 70.611 5.646 ( 27.616 35.552 -15.064) 47.471 5.646 ( 27.616 35.552 15.064) 47.471 8.076 ( 62.394 54.061 -5.413) 82.734 8.076 ( 62.394 54.061 5.413) 82.734 12.032 ( -8.413 -10.081 -42.482) 44.465 12.032 ( -8.413 -10.081 42.482) 44.465 12.917 ( -6.814 11.694 -7.965) 15.705 12.917 ( -6.814 11.694 7.965) 15.705 14.058 ( 25.541 6.811 -6.914) 27.323 14.058 ( 25.541 6.811 6.914) 27.323 15.425 ( 5.530 6.022 -3.975) 9.091 15.425 ( 5.530 6.022 3.975) 9.091 18.585 ( 17.153 21.588 -23.939) 36.515 18.585 ( 17.153 21.588 23.939) 36.515 20.901 ( -29.498 -31.049 -12.395) 44.585 20.901 ( -29.498 -31.049 12.395) 44.585 23.011 ( -8.105 -8.106 -19.388) 22.523 23.011 ( -8.105 -8.106 19.388) 22.523 ======================= Grid point 892 (103/132) ======================= q-point: ( 0.20 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( 3.591 2.764 -4.220) 6.192 3.053 ( 3.591 2.764 4.220) 6.192 3.072 ( 4.981 5.426 -6.483) 9.812 3.072 ( 4.981 5.426 6.483) 9.812 5.229 ( 11.085 8.896 -63.205) 64.783 5.229 ( 11.085 8.896 63.205) 64.783 6.524 ( 28.697 38.014 -11.293) 48.950 6.524 ( 28.697 38.014 11.293) 48.950 9.673 ( 59.441 44.286 -8.230) 74.581 9.673 ( 59.441 44.286 8.230) 74.581 11.772 ( -7.720 -9.626 -33.446) 35.650 11.772 ( -7.720 -9.626 33.446) 35.650 12.888 ( -9.868 11.632 -8.006) 17.227 12.888 ( -9.868 11.632 8.006) 17.227 14.572 ( 26.135 4.186 -7.005) 27.380 14.572 ( 26.135 4.186 7.005) 27.380 15.591 ( 6.626 5.096 -3.512) 9.067 15.591 ( 6.626 5.096 3.512) 9.067 18.855 ( -4.408 8.722 -14.400) 17.403 18.855 ( -4.408 8.722 14.400) 17.403 20.341 ( -7.028 -14.314 -8.009) 17.844 20.341 ( -7.028 -14.314 8.009) 17.844 22.769 ( -9.814 -9.002 -18.507) 22.800 22.769 ( -9.814 -9.002 18.507) 22.800 ======================= Grid point 894 (104/132) ======================= q-point: ( 0.25 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.129 ( 2.675 1.882 -1.628) 3.653 3.129 ( 2.675 1.882 1.628) 3.653 3.195 ( 3.676 3.607 -4.972) 7.159 3.195 ( 3.676 3.607 4.972) 7.159 5.537 ( 13.092 9.733 -54.690) 57.071 5.537 ( 13.092 9.733 54.690) 57.071 7.395 ( 26.166 37.552 -8.856) 46.618 7.395 ( 26.166 37.552 8.856) 46.618 10.711 ( 11.355 6.168 -26.157) 29.175 10.711 ( 11.355 6.168 26.157) 29.175 11.891 ( 33.590 19.001 -7.553) 39.324 11.891 ( 33.590 19.001 7.553) 39.324 12.808 ( -12.119 10.746 -8.147) 18.131 12.808 ( -12.119 10.746 8.147) 18.131 15.048 ( 23.441 3.383 -5.765) 24.375 15.048 ( 23.441 3.383 5.765) 24.375 15.756 ( 7.599 2.611 -2.709) 8.479 15.756 ( 7.599 2.611 2.709) 8.479 18.708 ( -14.895 3.755 -4.933) 16.133 18.708 ( -14.895 3.755 4.933) 16.133 20.270 ( 5.612 -5.547 -5.788) 9.786 20.270 ( 5.612 -5.547 5.788) 9.786 22.482 ( -11.669 -10.098 -17.830) 23.580 22.482 ( -11.669 -10.098 17.830) 23.580 ======================= Grid point 896 (105/132) ======================= q-point: ( 0.30 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( 1.954 1.338 -2.389) 3.364 3.186 ( 1.954 1.338 2.389) 3.364 3.279 ( 2.674 2.301 -3.694) 5.108 3.279 ( 2.674 2.301 3.694) 5.108 5.881 ( 14.446 10.097 -44.597) 47.953 5.881 ( 14.446 10.097 44.597) 47.953 8.188 ( 21.435 35.367 -7.047) 41.952 8.188 ( 21.435 35.367 7.047) 41.952 10.480 ( -17.848 -14.634 -26.055) 34.808 10.480 ( -17.848 -14.634 26.055) 34.808 12.680 ( -13.049 9.632 -8.593) 18.355 12.680 ( -13.049 9.632 8.593) 18.355 13.052 ( 53.428 31.462 -0.589) 62.006 13.052 ( 53.428 31.462 0.589) 62.006 15.462 ( 19.205 4.346 -3.703) 20.036 15.462 ( 19.205 4.346 3.703) 20.036 15.910 ( 8.535 -0.084 -2.262) 8.830 15.910 ( 8.535 -0.084 2.262) 8.830 18.504 ( -12.154 4.481 -5.873) 14.223 18.504 ( -12.154 4.481 5.873) 14.223 20.313 ( 4.083 -5.308 -3.087) 7.374 20.313 ( 4.083 -5.308 3.087) 7.374 22.160 ( -12.745 -10.562 -17.186) 23.861 22.160 ( -12.745 -10.562 17.186) 23.861 ======================= Grid point 898 (106/132) ======================= q-point: ( 0.35 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.225 ( 1.238 0.825 -3.003) 3.352 3.225 ( 1.238 0.825 3.003) 3.352 3.338 ( 1.883 1.382 -2.992) 3.796 3.338 ( 1.883 1.382 2.992) 3.796 6.240 ( 14.654 9.740 -33.589) 37.919 6.240 ( 14.654 9.740 33.589) 37.919 8.851 ( 14.926 31.735 -5.365) 35.478 8.851 ( 14.926 31.735 5.365) 35.478 9.974 ( -20.432 -15.459 -18.874) 31.822 9.974 ( -20.432 -15.459 18.874) 31.822 12.532 ( -13.873 8.937 -9.189) 18.888 12.532 ( -13.873 8.937 9.189) 18.888 14.234 ( 45.924 24.799 -0.792) 52.198 14.234 ( 45.924 24.799 0.792) 52.198 15.815 ( 15.066 5.949 -1.530) 16.270 15.815 ( 15.066 5.949 1.530) 16.270 16.057 ( 9.080 -0.919 -3.211) 9.675 16.057 ( 9.080 -0.919 3.211) 9.675 18.373 ( -7.403 2.939 -5.983) 9.962 18.373 ( -7.403 2.939 5.983) 9.962 20.281 ( -1.086 -6.666 -0.321) 6.761 20.281 ( -1.086 -6.666 0.321) 6.761 21.838 ( -11.658 -9.517 -16.214) 22.122 21.838 ( -11.658 -9.517 16.214) 22.122 ======================= Grid point 900 (107/132) ======================= q-point: ( 0.40 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( 0.649 0.419 -3.105) 3.199 3.247 ( 0.649 0.419 3.105) 3.199 3.375 ( 1.159 0.681 -2.666) 2.986 3.375 ( 1.159 0.681 2.666) 2.986 6.575 ( 12.426 7.964 -22.304) 26.745 6.575 ( 12.426 7.964 22.304) 26.745 9.322 ( 4.480 18.969 -3.530) 19.808 9.322 ( 4.480 18.969 3.530) 19.808 9.516 ( -14.763 -4.120 -10.149) 18.383 9.516 ( -14.763 -4.120 10.149) 18.383 12.387 ( -12.558 9.110 -10.080) 18.501 12.387 ( -12.558 9.110 10.080) 18.501 15.098 ( 28.944 12.791 -0.680) 31.652 15.098 ( 28.944 12.791 0.680) 31.652 16.083 ( 9.664 0.615 -1.978) 9.884 16.083 ( 9.664 0.615 1.978) 9.884 16.251 ( 10.613 8.213 -4.418) 14.128 16.251 ( 10.613 8.213 4.418) 14.128 18.294 ( -2.095 -2.270 -3.007) 4.311 18.294 ( -2.095 -2.270 3.007) 4.311 20.147 ( -5.793 -6.449 -4.540) 9.786 20.147 ( -5.793 -6.449 4.540) 9.786 21.582 ( -7.530 -6.704 -14.494) 17.655 21.582 ( -7.530 -6.704 14.494) 17.655 ======================= Grid point 902 (108/132) ======================= q-point: ( 0.45 0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.257 ( 0.196 0.126 -3.061) 3.070 3.257 ( 0.196 0.126 3.061) 3.070 3.393 ( 0.437 0.126 -2.551) 2.591 3.393 ( 0.437 0.126 2.551) 2.591 6.800 ( 5.305 3.487 -12.029) 13.602 6.800 ( 5.305 3.487 12.029) 13.602 9.165 ( -5.358 -7.130 -8.600) 12.389 9.165 ( -5.358 -7.130 8.600) 12.389 9.632 ( -5.491 22.705 -2.954) 23.546 9.632 ( -5.491 22.705 2.954) 23.546 12.293 ( -9.108 10.622 -10.857) 17.710 12.293 ( -9.108 10.622 10.857) 17.710 15.497 ( 10.241 0.148 -1.356) 10.332 15.497 ( 10.241 0.148 1.356) 10.332 16.183 ( 4.904 -4.056 -0.719) 6.405 16.183 ( 4.904 -4.056 0.719) 6.405 16.518 ( 2.902 13.019 -0.782) 13.361 16.518 ( 2.902 13.019 0.782) 13.361 18.253 ( 3.736 -8.620 -2.919) 9.838 18.253 ( 3.736 -8.620 2.919) 9.838 19.997 ( -4.369 -2.115 -9.491) 10.660 19.997 ( -4.369 -2.115 9.491) 10.660 21.448 ( -1.893 -3.268 -12.870) 13.413 21.448 ( -1.893 -3.268 12.870) 13.413 ======================= Grid point 928 (109/132) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.854 ( 6.989 12.105 -11.610) 18.170 2.854 ( 6.989 12.105 11.610) 18.170 2.940 ( 2.952 5.113 -9.794) 11.435 2.940 ( 2.952 5.113 9.794) 11.435 4.932 ( 5.577 9.659 -69.927) 70.811 4.932 ( 5.577 9.659 69.927) 70.811 5.599 ( 23.663 40.986 -15.753) 49.879 5.599 ( 23.663 40.986 15.753) 49.879 7.785 ( 40.224 69.670 -4.838) 80.593 7.785 ( 40.224 69.670 4.838) 80.593 12.052 ( -6.552 -11.349 -42.912) 44.869 12.052 ( -6.552 -11.349 42.912) 44.869 13.101 ( 5.368 9.298 -8.561) 13.732 13.101 ( 5.368 9.298 8.561) 13.732 13.801 ( 8.012 13.878 -5.781) 17.035 13.801 ( 8.012 13.878 5.781) 17.035 15.409 ( 3.988 6.907 -3.693) 8.789 15.409 ( 3.988 6.907 3.693) 8.789 18.542 ( 16.819 29.131 -25.218) 42.040 18.542 ( 16.819 29.131 25.218) 42.040 21.008 ( -24.080 -41.709 -13.008) 49.887 21.008 ( -24.080 -41.709 13.008) 49.887 23.041 ( -5.715 -9.898 -19.613) 22.700 23.041 ( -5.715 -9.898 19.613) 22.700 ======================= Grid point 930 (110/132) ======================= q-point: ( 0.15 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( 2.682 3.583 -4.860) 6.607 3.030 ( 2.682 3.583 4.860) 6.607 3.051 ( 4.601 6.908 -6.826) 10.746 3.051 ( 4.601 6.908 6.826) 10.746 5.157 ( 8.255 10.612 -64.537) 65.923 5.157 ( 8.255 10.612 64.537) 65.923 6.491 ( 26.070 46.313 -11.699) 54.419 6.491 ( 26.070 46.313 11.699) 54.419 9.223 ( 47.887 57.640 -6.362) 75.206 9.223 ( 47.887 57.640 6.362) 75.206 11.797 ( -7.954 -12.537 -36.041) 38.979 11.797 ( -7.954 -12.537 36.041) 38.979 13.223 ( -7.068 17.344 -8.211) 20.450 13.223 ( -7.068 17.344 8.211) 20.450 14.148 ( 21.547 3.011 -6.886) 22.820 14.148 ( 21.547 3.011 6.886) 22.820 15.550 ( 4.420 5.802 -2.571) 7.734 15.550 ( 4.420 5.802 2.571) 7.734 18.992 ( 5.514 17.792 -18.594) 26.319 18.992 ( 5.514 17.792 18.594) 26.319 20.315 ( -13.649 -25.591 -4.219) 29.308 20.315 ( -13.649 -25.591 4.219) 29.308 22.821 ( -7.604 -10.633 -18.822) 22.916 22.821 ( -7.604 -10.633 18.822) 22.916 ======================= Grid point 932 (111/132) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.105 ( 2.460 2.515 -1.370) 3.775 3.105 ( 2.460 2.515 1.370) 3.775 3.176 ( 3.202 4.498 -4.789) 7.309 3.176 ( 3.202 4.498 4.789) 7.309 5.434 ( 10.580 11.291 -57.026) 59.088 5.434 ( 10.580 11.291 57.026) 59.088 7.415 ( 23.500 48.465 -9.052) 54.617 7.415 ( 23.500 48.465 9.052) 54.617 10.476 ( 32.183 29.452 -17.119) 46.864 10.476 ( 32.183 29.452 17.119) 46.864 11.643 ( 8.089 2.057 -18.036) 19.874 11.643 ( 8.089 2.057 18.036) 19.874 13.216 ( -14.775 19.908 -7.917) 26.025 13.216 ( -14.775 19.908 7.917) 26.025 14.594 ( 27.472 -1.451 -7.083) 28.407 14.594 ( 27.472 -1.451 7.083) 28.407 15.676 ( 4.715 3.184 -0.590) 5.720 15.676 ( 4.715 3.184 0.590) 5.720 19.049 ( -13.752 10.222 -9.601) 19.642 19.049 ( -13.752 10.222 9.601) 19.642 20.065 ( 5.875 -12.965 -4.931) 15.064 20.065 ( 5.875 -12.965 4.931) 15.064 22.557 ( -9.528 -11.796 -18.218) 23.703 22.557 ( -9.528 -11.796 18.218) 23.703 ======================= Grid point 934 (112/132) ======================= q-point: ( 0.25 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 2.003 1.813 -1.875) 3.288 3.166 ( 2.003 1.813 1.875) 3.288 3.261 ( 2.384 2.864 -3.441) 5.072 3.261 ( 2.384 2.864 3.441) 5.072 5.753 ( 12.411 11.536 -47.809) 50.723 5.753 ( 12.411 11.536 47.809) 50.723 8.278 ( 18.395 48.204 -7.113) 52.082 8.278 ( 18.395 48.204 7.113) 52.082 10.599 ( -12.093 -13.410 -27.222) 32.666 10.599 ( -12.094 -13.410 27.222) 32.666 12.459 ( 48.628 33.399 -0.410) 58.994 12.459 ( 48.628 33.399 0.410) 58.994 13.123 ( -18.186 19.676 -7.846) 27.918 13.123 ( -18.186 19.676 7.846) 27.918 15.063 ( 27.286 -1.522 -6.479) 28.086 15.063 ( 27.286 -1.522 6.479) 28.086 15.784 ( 5.533 0.593 -1.908) 5.883 15.784 ( 5.533 0.593 1.908) 5.883 18.844 ( -17.818 8.533 -4.093) 20.175 18.844 ( -17.818 8.533 4.093) 20.175 20.116 ( 9.605 -9.297 -2.426) 13.586 20.116 ( 9.605 -9.297 2.426) 13.586 22.251 ( -10.988 -12.516 -17.623) 24.248 22.251 ( -10.988 -12.516 17.623) 24.248 ======================= Grid point 936 (113/132) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.211 ( 1.387 1.175 -3.005) 3.512 3.211 ( 1.387 1.175 3.005) 3.512 3.321 ( 1.808 1.691 -2.734) 3.688 3.321 ( 1.808 1.691 2.734) 3.688 6.098 ( 13.444 11.191 -37.418) 41.305 6.098 ( 13.444 11.191 37.418) 41.305 9.021 ( 11.675 44.931 -5.124) 46.705 9.021 ( 11.675 44.931 5.124) 46.705 10.152 ( -18.217 -16.085 -19.842) 31.374 10.152 ( -18.217 -16.085 19.842) 31.374 12.976 ( -19.711 18.860 -8.251) 28.501 12.976 ( -19.711 18.860 8.251) 28.501 13.663 ( 48.410 28.289 -0.923) 56.077 13.663 ( 48.410 28.289 0.923) 56.077 15.515 ( 24.420 0.943 -5.465) 25.042 15.515 ( 24.420 0.943 5.465) 25.042 15.888 ( 6.945 -1.290 -3.286) 7.791 15.888 ( 6.945 -1.290 3.286) 7.791 18.623 ( -15.550 5.354 -3.771) 16.872 18.623 ( -15.550 5.354 3.771) 16.872 20.162 ( 5.533 -8.737 -0.326) 10.346 20.162 ( 5.533 -8.737 0.326) 10.346 21.929 ( -11.051 -11.970 -16.756) 23.370 21.929 ( -11.051 -11.970 16.756) 23.370 ======================= Grid point 938 (114/132) ======================= q-point: ( 0.35 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.240 ( 0.805 0.665 -3.324) 3.484 3.240 ( 0.805 0.665 3.324) 3.484 3.360 ( 1.301 0.803 -2.417) 2.860 3.360 ( 1.301 0.803 2.417) 2.860 6.440 ( 12.892 9.868 -26.476) 31.058 6.440 ( 12.892 9.868 26.476) 31.058 9.473 ( -4.584 6.589 -8.653) 11.803 9.473 ( -4.584 6.589 8.653) 11.803 9.804 ( -9.091 21.344 -4.428) 23.618 9.804 ( -9.091 21.344 4.428) 23.618 12.815 ( -19.577 18.264 -8.870) 28.204 12.815 ( -19.577 18.264 8.870) 28.204 14.664 ( 36.960 17.258 -0.845) 40.800 14.664 ( 36.960 17.258 0.845) 40.800 15.920 ( 14.001 3.997 -1.790) 14.670 15.920 ( 14.001 3.997 1.790) 14.670 16.037 ( 16.160 0.039 -3.059) 16.447 16.037 ( 16.160 0.039 3.059) 16.447 18.393 ( -12.342 -2.951 -2.583) 12.950 18.393 ( -12.342 -2.951 2.583) 12.950 20.130 ( 0.092 -6.921 -3.799) 7.896 20.130 ( 0.092 -6.921 3.799) 7.896 21.641 ( -8.581 -9.682 -15.193) 19.955 21.641 ( -8.581 -9.682 15.193) 19.955 ======================= Grid point 940 (115/132) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.254 ( 0.343 0.305 -3.307) 3.338 3.254 ( 0.343 0.305 3.307) 3.338 3.383 ( 0.776 0.141 -2.312) 2.443 3.383 ( 0.776 0.141 2.312) 2.443 6.724 ( 8.841 6.629 -15.532) 19.061 6.724 ( 8.841 6.629 15.532) 19.062 9.195 ( -9.104 -12.200 -9.039) 17.704 9.195 ( -9.104 -12.200 9.039) 17.704 10.088 ( -8.506 40.922 -3.391) 41.934 10.088 ( -8.506 40.922 3.391) 41.934 12.676 ( -16.952 18.747 -9.709) 27.076 12.676 ( -16.952 18.747 9.709) 27.076 15.257 ( 18.598 3.384 -1.576) 18.969 15.257 ( 18.598 3.384 1.576) 18.969 16.057 ( 5.663 -2.178 -2.507) 6.565 16.057 ( 5.664 -2.178 2.507) 6.565 16.479 ( 18.977 13.161 -4.017) 23.441 16.479 ( 18.977 13.161 4.017) 23.441 18.131 ( -6.202 -15.179 -1.899) 16.507 18.131 ( -6.202 -15.179 1.899) 16.507 20.046 ( -3.225 -2.610 -7.980) 8.994 20.046 ( -3.225 -2.610 7.980) 8.994 21.449 ( -3.756 -6.322 -13.153) 15.069 21.449 ( -3.756 -6.322 13.153) 15.069 ======================= Grid point 942 (116/132) ======================= q-point: ( 0.45 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.259 ( -0.034 0.058 -3.269) 3.269 3.259 ( -0.034 0.058 3.269) 3.269 3.391 ( 0.185 -0.321 -2.292) 2.322 3.391 ( 0.185 -0.321 2.292) 2.322 6.844 ( -0.485 0.840 -8.439) 8.494 6.844 ( -0.485 0.840 8.439) 8.494 9.042 ( 2.822 -4.887 -6.639) 8.713 9.042 ( 2.821 -4.887 6.639) 8.713 10.227 ( -20.257 35.086 -2.751) 40.607 10.227 ( -20.257 35.086 2.751) 40.607 12.619 ( -12.115 20.984 -10.153) 26.272 12.619 ( -12.115 20.984 10.153) 26.272 15.428 ( 3.624 -6.277 -2.367) 7.625 15.428 ( 3.624 -6.277 2.367) 7.625 16.098 ( 2.585 -4.477 -1.167) 5.299 16.098 ( 2.585 -4.477 1.167) 5.299 16.764 ( -5.468 9.471 -2.566) 11.233 16.764 ( -5.468 9.471 2.566) 11.233 17.963 ( 10.619 -18.393 -3.185) 21.476 17.963 ( 10.619 -18.393 3.185) 21.476 19.998 ( -1.064 1.843 -10.052) 10.275 19.998 ( -1.064 1.843 10.052) 10.275 21.384 ( 1.735 -3.005 -12.157) 12.643 21.384 ( 1.735 -3.005 12.157) 12.643 ======================= Grid point 972 (117/132) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( 1.785 3.092 -1.420) 3.843 3.096 ( 1.785 3.092 1.420) 3.843 3.171 ( 2.810 4.866 -4.688) 7.318 3.171 ( 2.810 4.866 4.688) 7.318 5.398 ( 7.558 13.091 -57.777) 59.721 5.398 ( 7.558 13.091 57.777) 59.721 7.470 ( 28.248 48.926 -9.067) 57.218 7.470 ( 28.248 48.926 9.067) 57.218 10.320 ( 25.875 44.816 -13.411) 53.459 10.320 ( 25.875 44.816 13.411) 53.459 11.591 ( -1.523 -2.637 -22.021) 22.231 11.591 ( -1.523 -2.637 22.021) 22.231 13.551 ( 7.227 12.518 -8.140) 16.589 13.551 ( 7.227 12.518 8.140) 16.589 14.240 ( 4.723 8.180 -6.604) 11.525 14.240 ( 4.723 8.180 6.604) 11.525 15.651 ( 2.424 4.199 -0.102) 4.850 15.651 ( 2.424 4.199 0.102) 4.850 19.270 ( 4.642 8.041 -15.032) 17.668 19.270 ( 4.642 8.041 15.032) 17.668 19.903 ( -7.894 -13.674 -4.630) 16.454 19.903 ( -7.894 -13.674 4.630) 16.454 22.580 ( -7.553 -13.083 -18.386) 23.796 22.580 ( -7.553 -13.083 18.386) 23.796 ======================= Grid point 974 (118/132) ======================= q-point: ( 0.20 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.154 ( 1.705 2.309 -1.366) 3.179 3.154 ( 1.705 2.309 1.366) 3.179 3.253 ( 2.033 3.140 -3.119) 4.870 3.253 ( 2.033 3.140 3.119) 4.870 5.684 ( 9.672 13.255 -49.422) 52.075 5.684 ( 9.672 13.255 49.422) 52.075 8.437 ( 23.235 50.869 -6.867) 56.344 8.437 ( 23.235 50.869 6.867) 56.344 10.642 ( -6.489 -9.707 -26.926) 29.349 10.642 ( -6.489 -9.707 26.926) 29.349 12.079 ( 33.749 37.632 -0.594) 50.552 12.079 ( 33.749 37.632 0.594) 50.552 13.664 ( -14.305 23.241 -7.738) 28.367 13.664 ( -14.305 23.241 7.738) 28.367 14.537 ( 25.406 -3.395 -6.747) 26.505 14.537 ( 25.406 -3.395 6.747) 26.505 15.726 ( 2.725 2.065 -3.248) 4.716 15.726 ( 2.725 2.065 3.248) 4.716 19.246 ( -15.371 7.753 -8.704) 19.291 19.246 ( -15.371 7.753 8.704) 19.291 19.817 ( 10.394 -10.834 -3.523) 15.421 19.817 ( 10.393 -10.834 3.523) 15.421 22.294 ( -9.229 -13.924 -17.926) 24.503 22.294 ( -9.229 -13.924 17.926) 24.503 ======================= Grid point 976 (119/132) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( 1.342 1.570 -2.941) 3.594 3.201 ( 1.342 1.570 2.941) 3.594 3.309 ( 1.534 1.864 -2.295) 3.331 3.309 ( 1.534 1.864 2.295) 3.331 6.002 ( 11.228 12.865 -39.814) 43.321 6.002 ( 11.228 12.865 39.814) 43.321 9.280 ( 14.213 46.871 -3.536) 49.106 9.280 ( 14.213 46.871 3.536) 49.106 10.289 ( -14.092 -13.300 -18.861) 27.041 10.289 ( -14.092 -13.300 18.861) 27.041 13.155 ( 42.186 34.075 -1.332) 54.245 13.155 ( 42.186 34.075 1.332) 54.245 13.580 ( -21.414 24.789 -7.561) 33.619 13.580 ( -21.414 24.789 7.561) 33.619 14.999 ( 30.512 -4.490 -6.581) 31.535 14.999 ( 30.512 -4.490 6.581) 31.535 15.796 ( 3.667 0.872 -5.511) 6.677 15.796 ( 3.667 0.872 5.511) 6.677 18.986 ( -19.243 3.139 -4.201) 19.945 18.986 ( -19.243 3.139 4.201) 19.945 19.924 ( 10.905 -8.052 -3.099) 13.905 19.924 ( 10.905 -8.052 3.099) 13.905 21.983 ( -9.904 -13.691 -17.163) 24.086 21.983 ( -9.904 -13.691 17.163) 24.086 ======================= Grid point 978 (120/132) ======================= q-point: ( 0.30 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.233 ( 0.864 0.968 -3.557) 3.786 3.233 ( 0.864 0.968 3.557) 3.786 3.347 ( 1.189 0.857 -1.967) 2.453 3.347 ( 1.189 0.857 1.967) 2.453 6.331 ( 11.769 11.724 -29.489) 33.846 6.331 ( 11.769 11.724 29.489) 33.846 9.586 ( -9.221 -8.000 -13.543) 18.233 9.586 ( -9.221 -8.001 13.543) 18.233 10.235 ( -0.726 42.642 -3.560) 42.797 10.235 ( -0.726 42.642 3.560) 42.797 13.416 ( -23.489 23.786 -7.612) 34.285 13.416 ( -23.489 23.786 7.612) 34.285 14.188 ( 38.906 23.182 -1.228) 45.305 14.188 ( 38.906 23.182 1.228) 45.305 15.507 ( 31.080 -1.451 -6.079) 31.702 15.507 ( 31.080 -1.451 6.079) 31.702 15.873 ( 4.676 -0.196 -6.082) 7.674 15.873 ( 4.676 -0.196 6.082) 7.674 18.638 ( -19.071 -5.905 -2.999) 20.188 18.638 ( -19.071 -5.905 2.999) 20.188 20.012 ( 6.132 -4.565 -5.250) 9.274 20.012 ( 6.132 -4.565 5.250) 9.274 21.684 ( -8.759 -11.900 -15.724) 21.577 21.684 ( -8.759 -11.900 15.724) 21.577 ======================= Grid point 980 (121/132) ======================= q-point: ( 0.35 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( 0.423 0.545 -3.648) 3.713 3.252 ( 0.423 0.545 3.648) 3.713 3.369 ( 0.890 0.093 -1.900) 2.100 3.369 ( 0.890 0.093 1.900) 2.100 6.636 ( 10.077 9.293 -18.891) 23.340 6.636 ( 10.077 9.293 18.891) 23.340 9.232 ( -11.078 -15.688 -9.709) 21.519 9.232 ( -11.078 -15.688 9.709) 21.519 10.710 ( -6.291 52.807 -4.110) 53.339 10.710 ( -6.291 52.807 4.110) 53.339 13.244 ( -22.614 23.340 -8.256) 33.530 13.244 ( -22.614 23.340 8.256) 33.530 14.929 ( 25.287 9.044 -1.567) 26.901 14.929 ( 25.287 9.044 1.567) 26.901 15.944 ( 5.298 -1.212 -4.143) 6.834 15.944 ( 5.298 -1.212 4.143) 6.834 16.100 ( 33.290 5.435 -4.310) 34.005 16.100 ( 33.290 5.435 4.310) 34.005 18.190 ( -18.276 -17.648 -2.712) 25.550 18.190 ( -18.276 -17.648 2.712) 25.550 20.047 ( 1.124 -0.685 -7.422) 7.538 20.047 ( 1.124 -0.685 7.422) 7.538 21.452 ( -5.305 -8.846 -13.512) 16.999 21.452 ( -5.305 -8.846 13.512) 16.999 ======================= Grid point 982 (122/132) ======================= q-point: ( 0.40 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( 0.066 0.271 -3.593) 3.604 3.260 ( 0.066 0.271 3.593) 3.604 3.380 ( 0.546 -0.420 -1.914) 2.034 3.380 ( 0.546 -0.420 1.914) 2.034 6.840 ( 3.889 4.677 -8.837) 10.728 6.840 ( 3.889 4.677 8.837) 10.728 8.967 ( -2.762 -9.923 -5.314) 11.590 8.967 ( -2.762 -9.923 5.314) 11.590 11.013 ( -19.126 49.218 -2.943) 52.885 11.013 ( -19.126 49.218 2.943) 52.885 13.121 ( -18.153 24.423 -8.973) 31.726 13.121 ( -18.153 24.423 8.973) 31.726 15.263 ( 9.929 -2.124 -2.925) 10.567 15.263 ( 9.929 -2.124 2.926) 10.567 15.999 ( 3.839 -3.666 -2.656) 5.936 15.999 ( 3.839 -3.666 2.657) 5.936 16.755 ( 25.081 13.441 -3.947) 28.728 16.755 ( 25.081 13.441 3.947) 28.728 17.664 ( -10.653 -30.269 -2.500) 32.186 17.664 ( -10.653 -30.269 2.500) 32.186 20.049 ( -1.587 2.406 -9.097) 9.543 20.049 ( -1.587 2.406 9.097) 9.543 21.328 ( -0.361 -5.515 -11.568) 12.821 21.328 ( -0.361 -5.515 11.568) 12.821 ======================= Grid point 1014 (123/132) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.197 ( 1.079 1.870 -2.893) 3.610 3.197 ( 1.079 1.870 2.893) 3.610 3.305 ( 1.177 2.038 -2.057) 3.126 3.305 ( 1.177 2.038 2.057) 3.126 5.968 ( 8.431 14.603 -40.634) 43.994 5.968 ( 8.431 14.603 40.634) 43.994 9.403 ( 23.296 40.350 -1.522) 46.617 9.403 ( 23.296 40.350 1.522) 46.617 10.353 ( -7.312 -12.665 -17.510) 22.814 10.353 ( -7.312 -12.665 17.510) 22.814 12.940 ( 25.637 44.405 -1.530) 51.297 12.940 ( 25.637 44.405 1.530) 51.297 14.076 ( 7.391 12.801 -6.820) 16.279 14.076 ( 7.391 12.801 6.820) 16.279 14.528 ( 3.953 6.846 -5.140) 9.430 14.528 ( 3.953 6.846 5.140) 9.430 15.769 ( 1.325 2.294 -5.967) 6.529 15.769 ( 1.325 2.294 5.967) 6.529 19.237 ( -6.410 -11.103 -10.043) 16.285 19.237 ( -6.410 -11.103 10.043) 16.285 19.725 ( 2.091 3.621 -8.841) 9.780 19.725 ( 2.091 3.621 8.841) 9.780 22.000 ( -8.540 -14.791 -17.321) 24.326 22.000 ( -8.540 -14.791 17.321) 24.326 ======================= Grid point 1016 (124/132) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.229 ( 0.816 1.226 -3.704) 3.986 3.229 ( 0.816 1.226 3.704) 3.986 3.338 ( 0.841 0.976 -1.520) 1.993 3.338 ( 0.841 0.976 1.520) 1.993 6.271 ( 9.588 13.516 -31.083) 35.225 6.271 ( 9.588 13.516 31.083) 35.225 9.639 ( -9.262 -13.497 -15.249) 22.372 9.639 ( -9.262 -13.497 15.249) 22.372 10.594 ( 13.706 45.082 -4.861) 47.369 10.594 ( 13.706 45.082 4.861) 47.369 13.810 ( 26.868 29.617 -1.692) 40.024 13.810 ( 26.868 29.617 1.692) 40.024 14.113 ( -18.727 27.530 -6.672) 33.958 14.113 ( -18.727 27.530 6.672) 33.958 14.894 ( 31.994 -5.403 -5.764) 32.955 14.894 ( 31.994 -5.403 5.765) 32.955 15.820 ( 2.254 1.334 -6.866) 7.349 15.820 ( 2.254 1.334 6.866) 7.349 18.875 ( -17.465 -14.978 -6.665) 23.954 18.875 ( -17.465 -14.978 6.665) 23.954 19.865 ( 7.544 2.664 -8.399) 11.600 19.865 ( 7.544 2.664 8.399) 11.600 21.707 ( -8.283 -13.251 -16.025) 22.383 21.707 ( -8.283 -13.251 16.025) 22.383 ======================= Grid point 1018 (125/132) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 602 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.251 ( 0.469 0.776 -3.985) 4.087 3.251 ( 0.469 0.776 3.985) 4.087 3.356 ( 0.675 0.126 -1.375) 1.537 3.356 ( 0.675 0.126 1.375) 1.537 6.568 ( 9.418 11.482 -21.191) 25.877 6.568 ( 9.418 11.482 21.191) 25.877 9.262 ( -11.556 -17.905 -10.283) 23.661 9.262 ( -11.556 -17.905 10.283) 23.661 11.300 ( 4.660 55.773 -5.079) 56.197 11.300 ( 4.660 55.773 5.079) 56.197 13.912 ( -24.213 24.354 -6.516) 34.955 13.912 ( -24.213 24.354 6.516) 34.955 14.597 ( 24.950 17.022 -1.941) 30.266 14.597 ( 24.950 17.022 1.941) 30.266 15.466 ( 37.688 -2.516 -5.304) 38.142 15.466 ( 37.688 -2.516 5.304) 38.142 15.873 ( 3.083 -0.048 -6.010) 6.755 15.873 ( 3.083 -0.048 6.010) 6.755 18.349 ( -20.789 -21.880 -4.669) 30.540 18.349 ( -20.789 -21.880 4.669) 30.540 20.005 ( 4.592 3.410 -8.008) 9.841 20.005 ( 4.592 3.410 8.008) 9.841 21.455 ( -6.221 -10.511 -13.813) 18.439 21.455 ( -6.221 -10.511 13.813) 18.439 ======================= Grid point 1020 (126/132) ======================= q-point: ( 0.35 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( 0.129 0.497 -4.003) 4.036 3.262 ( 0.129 0.497 4.003) 4.036 3.365 ( 0.581 -0.465 -1.410) 1.594 3.365 ( 0.581 -0.465 1.410) 1.594 6.812 ( 6.243 7.896 -11.265) 15.107 6.812 ( 6.243 7.896 11.265) 15.107 8.932 ( -6.578 -13.381 -4.643) 15.616 8.932 ( -6.578 -13.381 4.643) 15.616 11.832 ( -10.394 56.922 -3.659) 57.979 11.832 ( -10.394 56.922 3.659) 57.979 13.733 ( -22.907 24.093 -7.403) 34.059 13.733 ( -22.907 24.093 7.403) 34.059 15.047 ( 14.610 3.032 -2.872) 15.196 15.047 ( 14.610 3.032 2.872) 15.196 15.890 ( 4.979 -4.186 -4.814) 8.092 15.890 ( 4.979 -4.186 4.814) 8.092 16.199 ( 40.854 2.835 -2.791) 41.048 16.199 ( 40.854 2.835 2.791) 41.048 17.708 ( -23.177 -27.988 -3.520) 36.509 17.708 ( -23.177 -27.988 3.520) 36.509 20.090 ( 0.731 4.123 -7.968) 9.001 20.090 ( 0.731 4.123 7.968) 9.001 21.287 ( -2.387 -7.296 -11.130) 13.520 21.287 ( -2.387 -7.296 11.130) 13.520 ======================= Grid point 1022 (127/132) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.266 ( -0.178 0.308 -3.979) 3.995 3.266 ( -0.178 0.308 3.979) 3.995 3.368 ( 0.432 -0.748 -1.443) 1.681 3.368 ( 0.432 -0.748 1.443) 1.681 6.914 ( -1.519 2.631 -3.937) 4.973 6.914 ( -1.519 2.631 3.937) 4.973 8.800 ( 3.762 -6.516 -2.028) 7.793 8.800 ( 3.762 -6.516 2.028) 7.793 12.040 ( -29.243 50.650 -2.831) 58.554 12.040 ( -29.243 50.650 2.831) 58.554 13.643 ( -15.350 26.587 -7.972) 31.719 13.643 ( -15.350 26.587 7.972) 31.719 15.188 ( 2.940 -5.093 -3.727) 6.962 15.188 ( 2.940 -5.093 3.727) 6.962 15.908 ( 3.068 -5.314 -3.419) 7.024 15.908 ( 3.068 -5.314 3.419) 7.024 16.919 ( 18.175 -31.479 -0.628) 36.355 16.919 ( 18.175 -31.479 0.628) 36.355 17.026 ( -1.341 2.323 -4.622) 5.344 17.026 ( -1.341 2.323 4.622) 5.344 20.117 ( -2.160 3.742 -8.040) 9.127 20.117 ( -2.160 3.742 8.040) 9.127 21.228 ( 2.442 -4.229 -9.736) 10.892 21.228 ( 2.442 -4.229 9.736) 10.892 ======================= Grid point 1058 (128/132) ======================= 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.251 ( 0.502 0.870 -4.140) 4.260 3.251 ( 0.502 0.870 4.140) 4.260 3.351 ( 0.197 0.341 -1.059) 1.130 3.351 ( 0.197 0.341 1.059) 1.130 6.543 ( 7.569 13.110 -22.004) 26.708 6.543 ( 7.569 13.110 22.004) 26.708 9.273 ( -10.978 -19.015 -10.506) 24.341 9.273 ( -10.978 -19.015 10.506) 24.341 11.565 ( 26.939 46.659 -5.694) 54.177 11.565 ( 26.939 46.659 5.694) 54.177 14.306 ( 9.736 16.863 -0.292) 19.474 14.306 ( 9.736 16.863 0.292) 19.474 14.638 ( 9.706 16.811 -1.667) 19.483 14.638 ( 9.706 16.811 1.667) 19.483 14.868 ( 6.977 12.085 -1.227) 14.008 14.868 ( 6.977 12.085 1.227) 14.008 15.845 ( 0.631 1.092 -6.416) 6.539 15.845 ( 0.631 1.092 6.416) 6.539 18.428 ( -15.835 -27.427 -5.720) 32.182 18.428 ( -15.835 -27.427 5.720) 32.182 19.978 ( 4.007 6.940 -8.562) 11.727 19.978 ( 4.007 6.940 8.562) 11.727 21.457 ( -6.427 -11.133 -13.932) 18.957 21.457 ( -6.427 -11.133 13.932) 18.957 ======================= Grid point 1060 (129/132) ======================= q-point: ( 0.30 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( 0.257 0.619 -4.371) 4.422 3.265 ( 0.257 0.619 4.371) 4.422 3.354 ( 0.200 -0.322 -0.873) 0.952 3.354 ( 0.200 -0.322 0.873) 0.952 6.789 ( 6.523 10.013 -12.939) 17.613 6.789 ( 6.523 10.013 12.939) 17.613 8.921 ( -8.436 -15.061 -4.381) 17.810 8.921 ( -8.437 -15.061 4.381) 17.810 12.420 ( 11.243 53.576 -4.797) 54.953 12.420 ( 11.243 53.576 4.797) 54.953 14.371 ( -19.798 19.920 -4.763) 28.486 14.371 ( -19.798 19.920 4.763) 28.486 14.871 ( 8.801 9.785 -3.721) 13.676 14.871 ( 8.801 9.785 3.721) 13.676 15.402 ( 36.251 -3.776 -4.576) 36.733 15.402 ( 36.251 -3.776 4.576) 36.733 15.872 ( 2.863 0.138 -4.339) 5.200 15.872 ( 2.863 0.138 4.339) 5.200 17.811 ( -20.418 -29.349 -4.338) 36.014 17.811 ( -20.418 -29.349 4.338) 36.014 20.108 ( 2.863 5.678 -7.295) 9.678 20.108 ( 2.863 5.678 7.295) 9.678 21.265 ( -4.013 -8.034 -10.897) 14.120 21.265 ( -4.013 -8.034 10.897) 14.120 ======================= Grid point 1062 (130/132) ======================= q-point: ( 0.35 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 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 600 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.272 ( -0.059 0.470 -4.479) 4.504 3.272 ( -0.059 0.470 4.479) 4.504 3.353 ( 0.346 -0.672 -0.853) 1.140 3.353 ( 0.346 -0.672 0.853) 1.140 6.950 ( 1.966 5.507 -4.393) 7.314 6.950 ( 1.966 5.507 4.393) 7.314 8.703 ( -1.625 -9.010 -0.281) 9.160 8.703 ( -1.625 -9.010 0.281) 9.160 12.984 ( -12.935 55.635 -3.526) 57.228 12.984 ( -12.935 55.635 3.526) 57.228 14.194 ( -20.239 20.695 -6.485) 29.663 14.194 ( -20.239 20.695 6.485) 29.663 15.067 ( 6.734 -0.872 -4.062) 7.913 15.067 ( 6.734 -0.872 4.062) 7.913 15.756 ( 9.824 -10.436 -6.307) 15.659 15.756 ( 9.824 -10.436 6.307) 15.659 16.133 ( 31.356 -10.995 -1.978) 33.287 16.133 ( 31.356 -10.995 1.978) 33.287 17.182 ( -18.179 -19.683 -4.370) 27.148 17.182 ( -18.179 -19.683 4.370) 27.148 20.183 ( -0.287 4.342 -6.089) 7.485 20.183 ( -0.287 4.342 6.089) 7.485 21.161 ( -0.178 -5.017 -7.806) 9.281 21.161 ( -0.178 -5.017 7.806) 9.281 ======================= Grid point 1100 (131/132) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 321 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.276 ( 0.237 0.411 -4.802) 4.826 3.276 ( 0.237 0.411 4.802) 4.826 3.346 ( -0.215 -0.372 -0.403) 0.589 3.346 ( -0.215 -0.372 0.403) 0.589 6.960 ( 3.672 6.359 -5.519) 9.186 6.960 ( 3.672 6.359 5.519) 9.186 8.672 ( -5.200 -9.006 -1.038) 10.451 8.672 ( -5.200 -9.006 1.038) 10.451 13.426 ( 25.285 43.794 -4.734) 50.790 13.426 ( 25.285 43.794 4.734) 50.790 14.644 ( 2.121 3.673 -3.573) 5.546 14.644 ( 2.121 3.673 3.573) 5.546 14.987 ( 1.376 2.383 -6.538) 7.093 14.987 ( 1.376 2.383 6.538) 7.093 15.338 ( -0.690 -1.195 -3.028) 3.327 15.338 ( -0.690 -1.195 3.028) 3.327 15.885 ( 0.674 1.168 -1.084) 1.730 15.885 ( 0.674 1.168 1.084) 1.730 17.243 ( -13.838 -23.967 -4.397) 28.022 17.243 ( -13.838 -23.967 4.397) 28.022 20.208 ( 2.174 3.765 -4.887) 6.541 20.208 ( 2.174 3.765 4.887) 6.541 21.136 ( -2.596 -4.497 -6.802) 8.557 21.136 ( -2.596 -4.497 6.802) 8.557 ======================= Grid point 1102 (132/132) ======================= q-point: ( 0.35 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.11e-04 2.11e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.280 ( -0.143 0.247 -5.076) 5.084 3.280 ( -0.143 0.247 5.076) 5.084 3.341 ( 0.206 -0.358 -0.210) 0.463 3.341 ( 0.206 -0.358 0.210) 0.463 7.028 ( -1.168 2.022 -0.201) 2.344 7.028 ( -1.168 2.022 0.201) 2.344 8.577 ( 1.857 -3.216 -3.534) 5.126 8.577 ( 1.857 -3.216 3.534) 5.126 14.003 ( -22.370 38.745 -4.080) 44.925 14.003 ( -22.370 38.745 4.080) 44.925 14.548 ( -8.124 14.071 -5.634) 17.197 14.548 ( -8.124 14.071 5.634) 17.197 15.019 ( 2.015 -3.490 -5.921) 7.162 15.019 ( 2.015 -3.490 5.921) 7.162 15.343 ( 16.216 -28.088 -3.895) 32.666 15.343 ( 16.216 -28.088 3.895) 32.666 15.904 ( 3.509 -6.077 -1.791) 7.242 15.904 ( 3.509 -6.077 1.791) 7.242 16.970 ( 1.973 -3.417 -5.220) 6.543 16.970 ( 1.973 -3.417 5.220) 6.543 20.248 ( -1.026 1.777 -2.646) 3.348 20.248 ( -1.026 1.777 2.646) 3.348 21.089 ( 1.065 -1.845 -3.324) 3.948 21.089 ( 1.065 -1.845 3.324) 3.948 =================== 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 3/38400 10.0 8347.887 8347.887 6506.629 0.000 -0.000 0.000 3/38400 20.0 4804.895 4804.895 2126.356 0.000 -0.000 0.000 3/38400 30.0 3088.477 3088.477 1340.160 -0.000 0.000 0.000 3/38400 40.0 2148.368 2148.368 1163.153 -0.000 0.000 0.000 3/38400 50.0 1573.609 1573.609 1040.091 -0.000 0.000 0.000 3/38400 60.0 1188.003 1188.003 919.994 -0.000 0.000 0.000 3/38400 70.0 907.310 907.310 800.154 -0.000 0.000 0.000 3/38400 80.0 696.190 696.190 685.068 -0.000 0.000 0.000 3/38400 90.0 538.454 538.454 580.299 -0.000 0.000 0.000 3/38400 100.0 422.509 422.509 489.517 -0.000 0.000 0.000 3/38400 110.0 337.982 337.982 413.645 -0.000 0.000 0.000 3/38400 120.0 276.171 276.171 351.599 -0.000 0.000 0.000 3/38400 130.0 230.452 230.452 301.374 -0.000 0.000 0.000 3/38400 140.0 196.084 196.084 260.803 -0.000 0.000 0.000 3/38400 150.0 169.772 169.772 227.930 -0.000 0.000 0.000 3/38400 160.0 149.249 149.249 201.129 -0.000 0.000 0.000 3/38400 170.0 132.950 132.950 179.108 -0.000 0.000 0.000 3/38400 180.0 119.783 119.783 160.855 -0.000 0.000 0.000 3/38400 190.0 108.979 108.979 145.590 -0.000 0.000 0.000 3/38400 200.0 99.986 99.986 132.711 -0.000 0.000 0.000 3/38400 210.0 92.401 92.401 121.750 -0.000 0.000 0.000 3/38400 220.0 85.928 85.928 112.347 -0.000 0.000 0.000 3/38400 230.0 80.345 80.345 104.215 -0.000 0.000 0.000 3/38400 240.0 75.483 75.483 97.133 -0.000 0.000 0.000 3/38400 250.0 71.212 71.212 90.922 -0.000 0.000 0.000 3/38400 260.0 67.430 67.430 85.440 -0.000 0.000 0.000 3/38400 270.0 64.058 64.058 80.573 -0.000 0.000 0.000 3/38400 280.0 61.031 61.031 76.228 -0.000 0.000 0.000 3/38400 290.0 58.298 58.298 72.328 -0.000 0.000 0.000 3/38400 300.0 55.818 55.818 68.811 -0.000 0.000 0.000 3/38400 310.0 53.556 53.556 65.625 -0.000 0.000 0.000 3/38400 320.0 51.484 51.484 62.727 -0.000 0.000 0.000 3/38400 330.0 49.578 49.578 60.080 -0.000 0.000 0.000 3/38400 340.0 47.818 47.818 57.654 -0.000 0.000 0.000 3/38400 350.0 46.188 46.188 55.423 -0.000 0.000 0.000 3/38400 360.0 44.673 44.673 53.364 -0.000 0.000 0.000 3/38400 370.0 43.261 43.261 51.458 -0.000 0.000 0.000 3/38400 380.0 41.941 41.941 49.689 -0.000 0.000 0.000 3/38400 390.0 40.705 40.705 48.043 -0.000 0.000 0.000 3/38400 400.0 39.543 39.543 46.508 -0.000 0.000 0.000 3/38400 410.0 38.451 38.451 45.072 -0.000 0.000 0.000 3/38400 420.0 37.420 37.420 43.726 -0.000 0.000 0.000 3/38400 430.0 36.447 36.447 42.462 -0.000 0.000 0.000 3/38400 440.0 35.525 35.525 41.273 -0.000 0.000 0.000 3/38400 450.0 34.652 34.652 40.152 -0.000 0.000 0.000 3/38400 460.0 33.822 33.822 39.093 -0.000 0.000 0.000 3/38400 470.0 33.033 33.033 38.092 -0.000 0.000 0.000 3/38400 480.0 32.282 32.282 37.143 -0.000 0.000 0.000 3/38400 490.0 31.566 31.566 36.242 -0.000 0.000 0.000 3/38400 500.0 30.883 30.883 35.387 -0.000 0.000 0.000 3/38400 510.0 30.229 30.229 34.573 -0.000 0.000 0.000 3/38400 520.0 29.604 29.604 33.797 -0.000 0.000 0.000 3/38400 530.0 29.005 29.005 33.058 -0.000 0.000 0.000 3/38400 540.0 28.431 28.431 32.351 -0.000 0.000 0.000 3/38400 550.0 27.880 27.880 31.676 -0.000 0.000 0.000 3/38400 560.0 27.350 27.350 31.030 -0.000 0.000 0.000 3/38400 570.0 26.841 26.841 30.410 -0.000 0.000 0.000 3/38400 580.0 26.352 26.352 29.817 -0.000 0.000 0.000 3/38400 590.0 25.880 25.880 29.247 -0.000 0.000 0.000 3/38400 600.0 25.425 25.425 28.699 -0.000 0.000 0.000 3/38400 610.0 24.987 24.987 28.173 -0.000 0.000 0.000 3/38400 620.0 24.564 24.564 27.666 -0.000 0.000 0.000 3/38400 630.0 24.155 24.155 27.178 -0.000 0.000 0.000 3/38400 640.0 23.761 23.761 26.708 -0.000 0.000 0.000 3/38400 650.0 23.379 23.379 26.255 -0.000 0.000 0.000 3/38400 660.0 23.009 23.009 25.817 -0.000 0.000 0.000 3/38400 670.0 22.652 22.652 25.394 -0.000 0.000 0.000 3/38400 680.0 22.305 22.305 24.986 -0.000 0.000 0.000 3/38400 690.0 21.970 21.970 24.591 -0.000 0.000 0.000 3/38400 700.0 21.644 21.644 24.209 -0.000 0.000 0.000 3/38400 710.0 21.328 21.328 23.838 -0.000 0.000 0.000 3/38400 720.0 21.022 21.022 23.480 -0.000 0.000 0.000 3/38400 730.0 20.724 20.724 23.133 -0.000 0.000 0.000 3/38400 740.0 20.435 20.435 22.796 -0.000 0.000 0.000 3/38400 750.0 20.154 20.154 22.469 -0.000 0.000 0.000 3/38400 760.0 19.881 19.881 22.152 -0.000 0.000 0.000 3/38400 770.0 19.615 19.615 21.844 -0.000 0.000 0.000 3/38400 780.0 19.356 19.356 21.544 -0.000 0.000 0.000 3/38400 790.0 19.104 19.104 21.253 -0.000 0.000 0.000 3/38400 800.0 18.859 18.859 20.971 -0.000 0.000 0.000 3/38400 810.0 18.620 18.620 20.695 -0.000 0.000 0.000 3/38400 820.0 18.387 18.387 20.428 -0.000 0.000 0.000 3/38400 830.0 18.160 18.160 20.167 -0.000 0.000 0.000 3/38400 840.0 17.939 17.939 19.913 -0.000 0.000 0.000 3/38400 850.0 17.723 17.723 19.665 -0.000 0.000 0.000 3/38400 860.0 17.512 17.512 19.424 -0.000 0.000 0.000 3/38400 870.0 17.306 17.306 19.189 -0.000 0.000 0.000 3/38400 880.0 17.105 17.105 18.960 -0.000 0.000 0.000 3/38400 890.0 16.909 16.909 18.736 -0.000 0.000 0.000 3/38400 900.0 16.717 16.717 18.518 -0.000 0.000 0.000 3/38400 910.0 16.530 16.530 18.304 -0.000 0.000 0.000 3/38400 920.0 16.347 16.347 18.096 -0.000 0.000 0.000 3/38400 930.0 16.168 16.168 17.893 -0.000 0.000 0.000 3/38400 940.0 15.993 15.993 17.694 -0.000 0.000 0.000 3/38400 950.0 15.821 15.821 17.500 -0.000 0.000 0.000 3/38400 960.0 15.654 15.654 17.310 -0.000 0.000 0.000 3/38400 970.0 15.490 15.490 17.124 -0.000 0.000 0.000 3/38400 980.0 15.329 15.329 16.943 -0.000 0.000 0.000 3/38400 990.0 15.172 15.172 16.765 -0.000 0.000 0.000 3/38400 1000.0 15.018 15.018 16.591 -0.000 0.000 0.000 3/38400 Thermal conductivity related properties were written into "kappa-m20204.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:24:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|