----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:29:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.250671812624407 0.000000000000000 0.000000000000000 b -1.625335906312204 2.815164369098746 0.000000000000000 c 0.000000000000000 0.000000000000000 12.744914100000001 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.58380197115911 15.999 2 O 0.66666666666667 0.33333333333333 0.08380197115911 15.999 3 O 0.33333333333333 0.66666666666667 0.91619802884089 15.999 4 O 0.66666666666667 0.33333333333333 0.41619802884089 15.999 *5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 *7 Rb 0.33333333333333 0.66666666666667 0.25000000000000 85.468 8 Rb 0.66666666666667 0.33333333333333 0.75000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.250671812624407 0.000000000000000 0.000000000000000 b -1.625335906312204 2.815164369098746 0.000000000000000 c 0.000000000000000 0.000000000000000 12.744914100000001 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.58380197115911 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.08380197115911 15.999 > 2 3 O 0.33333333333333 0.66666666666667 0.91619802884089 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.41619802884089 15.999 > 4 *5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 5 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 6 *7 Rb 0.33333333333333 0.66666666666667 0.25000000000000 85.468 > 7 8 Rb 0.66666666666667 0.33333333333333 0.75000000000000 85.468 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.002687250497628 0.000000000000000 0.000000000000000 b -6.501343625248816 11.260657476394984 0.000000000000000 c 0.000000000000000 0.000000000000000 12.744914100000001 Atomic positions (fractional): *1 O 0.08333333333333 0.16666666666667 0.58380197115911 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.58380197115911 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.58380197115911 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.58380197115911 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.58380197115911 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.58380197115911 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.58380197115911 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.58380197115911 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.58380197115911 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.58380197115911 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.58380197115911 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.58380197115911 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.58380197115911 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.58380197115911 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.58380197115911 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.58380197115911 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.08380197115911 15.999 > 2 18 O 0.41666666666667 0.08333333333333 0.08380197115911 15.999 > 2 19 O 0.66666666666667 0.08333333333333 0.08380197115911 15.999 > 2 20 O 0.91666666666667 0.08333333333333 0.08380197115911 15.999 > 2 21 O 0.16666666666667 0.33333333333333 0.08380197115911 15.999 > 2 22 O 0.41666666666667 0.33333333333333 0.08380197115911 15.999 > 2 23 O 0.66666666666667 0.33333333333333 0.08380197115911 15.999 > 2 24 O 0.91666666666667 0.33333333333333 0.08380197115911 15.999 > 2 25 O 0.16666666666667 0.58333333333333 0.08380197115911 15.999 > 2 26 O 0.41666666666667 0.58333333333333 0.08380197115911 15.999 > 2 27 O 0.66666666666667 0.58333333333333 0.08380197115911 15.999 > 2 28 O 0.91666666666667 0.58333333333333 0.08380197115911 15.999 > 2 29 O 0.16666666666667 0.83333333333333 0.08380197115911 15.999 > 2 30 O 0.41666666666667 0.83333333333333 0.08380197115911 15.999 > 2 31 O 0.66666666666667 0.83333333333333 0.08380197115911 15.999 > 2 32 O 0.91666666666667 0.83333333333333 0.08380197115911 15.999 > 2 33 O 0.08333333333333 0.16666666666667 0.91619802884089 15.999 > 3 34 O 0.33333333333333 0.16666666666667 0.91619802884089 15.999 > 3 35 O 0.58333333333333 0.16666666666667 0.91619802884089 15.999 > 3 36 O 0.83333333333333 0.16666666666667 0.91619802884089 15.999 > 3 37 O 0.08333333333333 0.41666666666667 0.91619802884089 15.999 > 3 38 O 0.33333333333333 0.41666666666667 0.91619802884089 15.999 > 3 39 O 0.58333333333333 0.41666666666667 0.91619802884089 15.999 > 3 40 O 0.83333333333333 0.41666666666667 0.91619802884089 15.999 > 3 41 O 0.08333333333333 0.66666666666667 0.91619802884089 15.999 > 3 42 O 0.33333333333333 0.66666666666667 0.91619802884089 15.999 > 3 43 O 0.58333333333333 0.66666666666667 0.91619802884089 15.999 > 3 44 O 0.83333333333333 0.66666666666667 0.91619802884089 15.999 > 3 45 O 0.08333333333333 0.91666666666667 0.91619802884089 15.999 > 3 46 O 0.33333333333333 0.91666666666667 0.91619802884089 15.999 > 3 47 O 0.58333333333333 0.91666666666667 0.91619802884089 15.999 > 3 48 O 0.83333333333333 0.91666666666667 0.91619802884089 15.999 > 3 49 O 0.16666666666667 0.08333333333333 0.41619802884089 15.999 > 4 50 O 0.41666666666667 0.08333333333333 0.41619802884089 15.999 > 4 51 O 0.66666666666667 0.08333333333333 0.41619802884089 15.999 > 4 52 O 0.91666666666667 0.08333333333333 0.41619802884089 15.999 > 4 53 O 0.16666666666667 0.33333333333333 0.41619802884089 15.999 > 4 54 O 0.41666666666667 0.33333333333333 0.41619802884089 15.999 > 4 55 O 0.66666666666667 0.33333333333333 0.41619802884089 15.999 > 4 56 O 0.91666666666667 0.33333333333333 0.41619802884089 15.999 > 4 57 O 0.16666666666667 0.58333333333333 0.41619802884089 15.999 > 4 58 O 0.41666666666667 0.58333333333333 0.41619802884089 15.999 > 4 59 O 0.66666666666667 0.58333333333333 0.41619802884089 15.999 > 4 60 O 0.91666666666667 0.58333333333333 0.41619802884089 15.999 > 4 61 O 0.16666666666667 0.83333333333333 0.41619802884089 15.999 > 4 62 O 0.41666666666667 0.83333333333333 0.41619802884089 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.41619802884089 15.999 > 4 64 O 0.91666666666667 0.83333333333333 0.41619802884089 15.999 > 4 *65 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 5 66 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 5 67 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 5 68 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 5 69 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 5 70 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 5 71 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 5 72 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 5 73 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 5 74 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 5 75 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 5 76 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 5 77 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 5 78 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 5 79 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 5 80 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 5 81 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 6 82 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 6 83 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 6 84 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 6 85 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 6 86 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 6 87 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 6 88 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 6 89 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 6 90 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 6 91 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 6 92 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 6 93 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 6 94 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 6 95 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 6 96 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 6 *97 Rb 0.08333333333333 0.16666666666667 0.25000000000000 85.468 > 7 98 Rb 0.33333333333333 0.16666666666667 0.25000000000000 85.468 > 7 99 Rb 0.58333333333333 0.16666666666667 0.25000000000000 85.468 > 7 100 Rb 0.83333333333333 0.16666666666667 0.25000000000000 85.468 > 7 101 Rb 0.08333333333333 0.41666666666667 0.25000000000000 85.468 > 7 102 Rb 0.33333333333333 0.41666666666667 0.25000000000000 85.468 > 7 103 Rb 0.58333333333333 0.41666666666667 0.25000000000000 85.468 > 7 104 Rb 0.83333333333333 0.41666666666667 0.25000000000000 85.468 > 7 105 Rb 0.08333333333333 0.66666666666667 0.25000000000000 85.468 > 7 106 Rb 0.33333333333333 0.66666666666667 0.25000000000000 85.468 > 7 107 Rb 0.58333333333333 0.66666666666667 0.25000000000000 85.468 > 7 108 Rb 0.83333333333333 0.66666666666667 0.25000000000000 85.468 > 7 109 Rb 0.08333333333333 0.91666666666667 0.25000000000000 85.468 > 7 110 Rb 0.33333333333333 0.91666666666667 0.25000000000000 85.468 > 7 111 Rb 0.58333333333333 0.91666666666667 0.25000000000000 85.468 > 7 112 Rb 0.83333333333333 0.91666666666667 0.25000000000000 85.468 > 7 113 Rb 0.16666666666667 0.08333333333333 0.75000000000000 85.468 > 8 114 Rb 0.41666666666667 0.08333333333333 0.75000000000000 85.468 > 8 115 Rb 0.66666666666667 0.08333333333333 0.75000000000000 85.468 > 8 116 Rb 0.91666666666667 0.08333333333333 0.75000000000000 85.468 > 8 117 Rb 0.16666666666667 0.33333333333333 0.75000000000000 85.468 > 8 118 Rb 0.41666666666667 0.33333333333333 0.75000000000000 85.468 > 8 119 Rb 0.66666666666667 0.33333333333333 0.75000000000000 85.468 > 8 120 Rb 0.91666666666667 0.33333333333333 0.75000000000000 85.468 > 8 121 Rb 0.16666666666667 0.58333333333333 0.75000000000000 85.468 > 8 122 Rb 0.41666666666667 0.58333333333333 0.75000000000000 85.468 > 8 123 Rb 0.66666666666667 0.58333333333333 0.75000000000000 85.468 > 8 124 Rb 0.91666666666667 0.58333333333333 0.75000000000000 85.468 > 8 125 Rb 0.16666666666667 0.83333333333333 0.75000000000000 85.468 > 8 126 Rb 0.41666666666667 0.83333333333333 0.75000000000000 85.468 > 8 127 Rb 0.66666666666667 0.83333333333333 0.75000000000000 85.468 > 8 128 Rb 0.91666666666667 0.83333333333333 0.75000000000000 85.468 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3117850 0.0000000 0.0000000 0.0000000 4.3117850 0.0000000 0.0000000 0.0000000 3.8391790 -------------------------- Born effective charges -------------------------- 1 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 2 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 3 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 4 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 5 Sc 4.3021568 0.0000000 0.0000000 0.0000000 4.3021568 0.0000000 0.0000000 0.0000000 2.3607503 6 Sc 4.3021568 0.0000000 0.0000000 0.0000000 4.3021568 0.0000000 0.0000000 0.0000000 2.3607503 7 Rb 1.0353707 -0.0000000 0.0000000 0.0000000 1.0353707 0.0000000 0.0000000 0.0000000 1.9068620 8 Rb 1.0353707 -0.0000000 0.0000000 0.0000000 1.0353707 0.0000000 0.0000000 0.0000000 1.9068620 ---------------------------------------------------------------------------- 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: 200 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): 0.010 Solver_block: 80 / 80 - Time: 0.205 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.217 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 200 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 (xx) -0.00000000 (xx) 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 22:29:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:29:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.250671812624407 0.000000000000000 0.000000000000000 b -1.625335906312204 2.815164369098746 0.000000000000000 c 0.000000000000000 0.000000000000000 12.744914100000001 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.58380197115911 15.999 2 O 0.66666666666667 0.33333333333333 0.08380197115911 15.999 3 O 0.33333333333333 0.66666666666667 0.91619802884089 15.999 4 O 0.66666666666667 0.33333333333333 0.41619802884089 15.999 5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 7 Rb 0.33333333333333 0.66666666666667 0.25000000000000 85.468 8 Rb 0.66666666666667 0.33333333333333 0.75000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.002687250497628 0.000000000000000 0.000000000000000 b -6.501343625248816 11.260657476394984 0.000000000000000 c 0.000000000000000 0.000000000000000 12.744914100000001 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.58380197115911 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.58380197115911 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.58380197115911 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.58380197115911 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.58380197115911 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.58380197115911 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.58380197115911 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.58380197115911 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.58380197115911 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.58380197115911 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.58380197115911 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.58380197115911 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.58380197115911 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.58380197115911 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.58380197115911 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.58380197115911 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.08380197115911 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.08380197115911 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.08380197115911 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.08380197115911 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.08380197115911 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.08380197115911 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.08380197115911 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.08380197115911 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.08380197115911 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.08380197115911 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.08380197115911 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.08380197115911 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.08380197115911 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.08380197115911 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.08380197115911 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.08380197115911 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.91619802884089 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.91619802884089 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.91619802884089 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.91619802884089 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.91619802884089 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.91619802884089 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.91619802884089 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.91619802884089 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.91619802884089 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.91619802884089 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.91619802884089 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.91619802884089 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.91619802884089 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.91619802884089 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.91619802884089 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.91619802884089 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.41619802884089 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.41619802884089 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.41619802884089 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.41619802884089 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.41619802884089 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.41619802884089 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.41619802884089 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.41619802884089 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.41619802884089 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.41619802884089 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.41619802884089 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.41619802884089 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.41619802884089 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.41619802884089 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.41619802884089 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.41619802884089 15.999 > 49 65 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 65 66 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 65 67 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 65 68 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 65 69 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 65 70 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 65 71 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 65 72 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 65 73 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 65 74 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 65 75 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 65 76 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 65 77 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 65 78 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 65 79 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 65 80 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 65 81 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 81 82 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 81 83 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 81 84 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 81 85 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 81 86 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 81 87 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 81 88 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 81 89 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 81 90 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 81 91 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 81 92 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 81 93 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 81 94 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 81 95 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 81 96 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 81 97 Rb 0.08333333333333 0.16666666666667 0.25000000000000 85.468 > 97 98 Rb 0.33333333333333 0.16666666666667 0.25000000000000 85.468 > 97 99 Rb 0.58333333333333 0.16666666666667 0.25000000000000 85.468 > 97 100 Rb 0.83333333333333 0.16666666666667 0.25000000000000 85.468 > 97 101 Rb 0.08333333333333 0.41666666666667 0.25000000000000 85.468 > 97 102 Rb 0.33333333333333 0.41666666666667 0.25000000000000 85.468 > 97 103 Rb 0.58333333333333 0.41666666666667 0.25000000000000 85.468 > 97 104 Rb 0.83333333333333 0.41666666666667 0.25000000000000 85.468 > 97 105 Rb 0.08333333333333 0.66666666666667 0.25000000000000 85.468 > 97 106 Rb 0.33333333333333 0.66666666666667 0.25000000000000 85.468 > 97 107 Rb 0.58333333333333 0.66666666666667 0.25000000000000 85.468 > 97 108 Rb 0.83333333333333 0.66666666666667 0.25000000000000 85.468 > 97 109 Rb 0.08333333333333 0.91666666666667 0.25000000000000 85.468 > 97 110 Rb 0.33333333333333 0.91666666666667 0.25000000000000 85.468 > 97 111 Rb 0.58333333333333 0.91666666666667 0.25000000000000 85.468 > 97 112 Rb 0.83333333333333 0.91666666666667 0.25000000000000 85.468 > 97 113 Rb 0.16666666666667 0.08333333333333 0.75000000000000 85.468 > 113 114 Rb 0.41666666666667 0.08333333333333 0.75000000000000 85.468 > 113 115 Rb 0.66666666666667 0.08333333333333 0.75000000000000 85.468 > 113 116 Rb 0.91666666666667 0.08333333333333 0.75000000000000 85.468 > 113 117 Rb 0.16666666666667 0.33333333333333 0.75000000000000 85.468 > 113 118 Rb 0.41666666666667 0.33333333333333 0.75000000000000 85.468 > 113 119 Rb 0.66666666666667 0.33333333333333 0.75000000000000 85.468 > 113 120 Rb 0.91666666666667 0.33333333333333 0.75000000000000 85.468 > 113 121 Rb 0.16666666666667 0.58333333333333 0.75000000000000 85.468 > 113 122 Rb 0.41666666666667 0.58333333333333 0.75000000000000 85.468 > 113 123 Rb 0.66666666666667 0.58333333333333 0.75000000000000 85.468 > 113 124 Rb 0.91666666666667 0.58333333333333 0.75000000000000 85.468 > 113 125 Rb 0.16666666666667 0.83333333333333 0.75000000000000 85.468 > 113 126 Rb 0.41666666666667 0.83333333333333 0.75000000000000 85.468 > 113 127 Rb 0.66666666666667 0.83333333333333 0.75000000000000 85.468 > 113 128 Rb 0.91666666666667 0.83333333333333 0.75000000000000 85.468 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3117850 0.0000000 0.0000000 0.0000000 4.3117850 0.0000000 0.0000000 0.0000000 3.8391790 -------------------------- Born effective charges -------------------------- 1 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 2 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 3 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 4 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 5 Sc 4.3021568 0.0000000 0.0000000 0.0000000 4.3021568 0.0000000 0.0000000 0.0000000 2.3607503 6 Sc 4.3021568 0.0000000 0.0000000 0.0000000 4.3021568 0.0000000 0.0000000 0.0000000 2.3607503 7 Rb 1.0353707 -0.0000000 0.0000000 0.0000000 1.0353707 0.0000000 0.0000000 0.0000000 1.9068620 8 Rb 1.0353707 -0.0000000 0.0000000 0.0000000 1.0353707 0.0000000 0.0000000 0.0000000 1.9068620 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:29:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:29:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.250671812624407 0.000000000000000 0.000000000000000 b -1.625335906312204 2.815164369098746 0.000000000000000 c 0.000000000000000 0.000000000000000 12.744914100000001 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.58380197115911 15.999 2 O 0.66666666666667 0.33333333333333 0.08380197115911 15.999 3 O 0.33333333333333 0.66666666666667 0.91619802884089 15.999 4 O 0.66666666666667 0.33333333333333 0.41619802884089 15.999 5 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 7 Rb 0.33333333333333 0.66666666666667 0.25000000000000 85.468 8 Rb 0.66666666666667 0.33333333333333 0.75000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.002687250497628 0.000000000000000 0.000000000000000 b -6.501343625248816 11.260657476394984 0.000000000000000 c 0.000000000000000 0.000000000000000 12.744914100000001 Atomic positions (fractional): 1 O 0.08333333333333 0.16666666666667 0.58380197115911 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.58380197115911 15.999 > 1 3 O 0.58333333333333 0.16666666666667 0.58380197115911 15.999 > 1 4 O 0.83333333333333 0.16666666666667 0.58380197115911 15.999 > 1 5 O 0.08333333333333 0.41666666666667 0.58380197115911 15.999 > 1 6 O 0.33333333333333 0.41666666666667 0.58380197115911 15.999 > 1 7 O 0.58333333333333 0.41666666666667 0.58380197115911 15.999 > 1 8 O 0.83333333333333 0.41666666666667 0.58380197115911 15.999 > 1 9 O 0.08333333333333 0.66666666666667 0.58380197115911 15.999 > 1 10 O 0.33333333333333 0.66666666666667 0.58380197115911 15.999 > 1 11 O 0.58333333333333 0.66666666666667 0.58380197115911 15.999 > 1 12 O 0.83333333333333 0.66666666666667 0.58380197115911 15.999 > 1 13 O 0.08333333333333 0.91666666666667 0.58380197115911 15.999 > 1 14 O 0.33333333333333 0.91666666666667 0.58380197115911 15.999 > 1 15 O 0.58333333333333 0.91666666666667 0.58380197115911 15.999 > 1 16 O 0.83333333333333 0.91666666666667 0.58380197115911 15.999 > 1 17 O 0.16666666666667 0.08333333333333 0.08380197115911 15.999 > 17 18 O 0.41666666666667 0.08333333333333 0.08380197115911 15.999 > 17 19 O 0.66666666666667 0.08333333333333 0.08380197115911 15.999 > 17 20 O 0.91666666666667 0.08333333333333 0.08380197115911 15.999 > 17 21 O 0.16666666666667 0.33333333333333 0.08380197115911 15.999 > 17 22 O 0.41666666666667 0.33333333333333 0.08380197115911 15.999 > 17 23 O 0.66666666666667 0.33333333333333 0.08380197115911 15.999 > 17 24 O 0.91666666666667 0.33333333333333 0.08380197115911 15.999 > 17 25 O 0.16666666666667 0.58333333333333 0.08380197115911 15.999 > 17 26 O 0.41666666666667 0.58333333333333 0.08380197115911 15.999 > 17 27 O 0.66666666666667 0.58333333333333 0.08380197115911 15.999 > 17 28 O 0.91666666666667 0.58333333333333 0.08380197115911 15.999 > 17 29 O 0.16666666666667 0.83333333333333 0.08380197115911 15.999 > 17 30 O 0.41666666666667 0.83333333333333 0.08380197115911 15.999 > 17 31 O 0.66666666666667 0.83333333333333 0.08380197115911 15.999 > 17 32 O 0.91666666666667 0.83333333333333 0.08380197115911 15.999 > 17 33 O 0.08333333333333 0.16666666666667 0.91619802884089 15.999 > 33 34 O 0.33333333333333 0.16666666666667 0.91619802884089 15.999 > 33 35 O 0.58333333333333 0.16666666666667 0.91619802884089 15.999 > 33 36 O 0.83333333333333 0.16666666666667 0.91619802884089 15.999 > 33 37 O 0.08333333333333 0.41666666666667 0.91619802884089 15.999 > 33 38 O 0.33333333333333 0.41666666666667 0.91619802884089 15.999 > 33 39 O 0.58333333333333 0.41666666666667 0.91619802884089 15.999 > 33 40 O 0.83333333333333 0.41666666666667 0.91619802884089 15.999 > 33 41 O 0.08333333333333 0.66666666666667 0.91619802884089 15.999 > 33 42 O 0.33333333333333 0.66666666666667 0.91619802884089 15.999 > 33 43 O 0.58333333333333 0.66666666666667 0.91619802884089 15.999 > 33 44 O 0.83333333333333 0.66666666666667 0.91619802884089 15.999 > 33 45 O 0.08333333333333 0.91666666666667 0.91619802884089 15.999 > 33 46 O 0.33333333333333 0.91666666666667 0.91619802884089 15.999 > 33 47 O 0.58333333333333 0.91666666666667 0.91619802884089 15.999 > 33 48 O 0.83333333333333 0.91666666666667 0.91619802884089 15.999 > 33 49 O 0.16666666666667 0.08333333333333 0.41619802884089 15.999 > 49 50 O 0.41666666666667 0.08333333333333 0.41619802884089 15.999 > 49 51 O 0.66666666666667 0.08333333333333 0.41619802884089 15.999 > 49 52 O 0.91666666666667 0.08333333333333 0.41619802884089 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.41619802884089 15.999 > 49 54 O 0.41666666666667 0.33333333333333 0.41619802884089 15.999 > 49 55 O 0.66666666666667 0.33333333333333 0.41619802884089 15.999 > 49 56 O 0.91666666666667 0.33333333333333 0.41619802884089 15.999 > 49 57 O 0.16666666666667 0.58333333333333 0.41619802884089 15.999 > 49 58 O 0.41666666666667 0.58333333333333 0.41619802884089 15.999 > 49 59 O 0.66666666666667 0.58333333333333 0.41619802884089 15.999 > 49 60 O 0.91666666666667 0.58333333333333 0.41619802884089 15.999 > 49 61 O 0.16666666666667 0.83333333333333 0.41619802884089 15.999 > 49 62 O 0.41666666666667 0.83333333333333 0.41619802884089 15.999 > 49 63 O 0.66666666666667 0.83333333333333 0.41619802884089 15.999 > 49 64 O 0.91666666666667 0.83333333333333 0.41619802884089 15.999 > 49 65 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 65 66 Sc 0.25000000000000 0.00000000000000 0.00000000000000 44.956 > 65 67 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 65 68 Sc 0.75000000000000 0.00000000000000 0.00000000000000 44.956 > 65 69 Sc 0.00000000000000 0.25000000000000 0.00000000000000 44.956 > 65 70 Sc 0.25000000000000 0.25000000000000 0.00000000000000 44.956 > 65 71 Sc 0.50000000000000 0.25000000000000 0.00000000000000 44.956 > 65 72 Sc 0.75000000000000 0.25000000000000 0.00000000000000 44.956 > 65 73 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 65 74 Sc 0.25000000000000 0.50000000000000 0.00000000000000 44.956 > 65 75 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 65 76 Sc 0.75000000000000 0.50000000000000 0.00000000000000 44.956 > 65 77 Sc 0.00000000000000 0.75000000000000 0.00000000000000 44.956 > 65 78 Sc 0.25000000000000 0.75000000000000 0.00000000000000 44.956 > 65 79 Sc 0.50000000000000 0.75000000000000 0.00000000000000 44.956 > 65 80 Sc 0.75000000000000 0.75000000000000 0.00000000000000 44.956 > 65 81 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 81 82 Sc 0.25000000000000 0.00000000000000 0.50000000000000 44.956 > 81 83 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 81 84 Sc 0.75000000000000 0.00000000000000 0.50000000000000 44.956 > 81 85 Sc 0.00000000000000 0.25000000000000 0.50000000000000 44.956 > 81 86 Sc 0.25000000000000 0.25000000000000 0.50000000000000 44.956 > 81 87 Sc 0.50000000000000 0.25000000000000 0.50000000000000 44.956 > 81 88 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 > 81 89 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 81 90 Sc 0.25000000000000 0.50000000000000 0.50000000000000 44.956 > 81 91 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 81 92 Sc 0.75000000000000 0.50000000000000 0.50000000000000 44.956 > 81 93 Sc 0.00000000000000 0.75000000000000 0.50000000000000 44.956 > 81 94 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 > 81 95 Sc 0.50000000000000 0.75000000000000 0.50000000000000 44.956 > 81 96 Sc 0.75000000000000 0.75000000000000 0.50000000000000 44.956 > 81 97 Rb 0.08333333333333 0.16666666666667 0.25000000000000 85.468 > 97 98 Rb 0.33333333333333 0.16666666666667 0.25000000000000 85.468 > 97 99 Rb 0.58333333333333 0.16666666666667 0.25000000000000 85.468 > 97 100 Rb 0.83333333333333 0.16666666666667 0.25000000000000 85.468 > 97 101 Rb 0.08333333333333 0.41666666666667 0.25000000000000 85.468 > 97 102 Rb 0.33333333333333 0.41666666666667 0.25000000000000 85.468 > 97 103 Rb 0.58333333333333 0.41666666666667 0.25000000000000 85.468 > 97 104 Rb 0.83333333333333 0.41666666666667 0.25000000000000 85.468 > 97 105 Rb 0.08333333333333 0.66666666666667 0.25000000000000 85.468 > 97 106 Rb 0.33333333333333 0.66666666666667 0.25000000000000 85.468 > 97 107 Rb 0.58333333333333 0.66666666666667 0.25000000000000 85.468 > 97 108 Rb 0.83333333333333 0.66666666666667 0.25000000000000 85.468 > 97 109 Rb 0.08333333333333 0.91666666666667 0.25000000000000 85.468 > 97 110 Rb 0.33333333333333 0.91666666666667 0.25000000000000 85.468 > 97 111 Rb 0.58333333333333 0.91666666666667 0.25000000000000 85.468 > 97 112 Rb 0.83333333333333 0.91666666666667 0.25000000000000 85.468 > 97 113 Rb 0.16666666666667 0.08333333333333 0.75000000000000 85.468 > 113 114 Rb 0.41666666666667 0.08333333333333 0.75000000000000 85.468 > 113 115 Rb 0.66666666666667 0.08333333333333 0.75000000000000 85.468 > 113 116 Rb 0.91666666666667 0.08333333333333 0.75000000000000 85.468 > 113 117 Rb 0.16666666666667 0.33333333333333 0.75000000000000 85.468 > 113 118 Rb 0.41666666666667 0.33333333333333 0.75000000000000 85.468 > 113 119 Rb 0.66666666666667 0.33333333333333 0.75000000000000 85.468 > 113 120 Rb 0.91666666666667 0.33333333333333 0.75000000000000 85.468 > 113 121 Rb 0.16666666666667 0.58333333333333 0.75000000000000 85.468 > 113 122 Rb 0.41666666666667 0.58333333333333 0.75000000000000 85.468 > 113 123 Rb 0.66666666666667 0.58333333333333 0.75000000000000 85.468 > 113 124 Rb 0.91666666666667 0.58333333333333 0.75000000000000 85.468 > 113 125 Rb 0.16666666666667 0.83333333333333 0.75000000000000 85.468 > 113 126 Rb 0.41666666666667 0.83333333333333 0.75000000000000 85.468 > 113 127 Rb 0.66666666666667 0.83333333333333 0.75000000000000 85.468 > 113 128 Rb 0.91666666666667 0.83333333333333 0.75000000000000 85.468 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3117850 0.0000000 0.0000000 0.0000000 4.3117850 0.0000000 0.0000000 0.0000000 3.8391790 -------------------------- Born effective charges -------------------------- 1 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 2 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 3 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 4 O -2.6687637 -0.0000000 0.0000000 0.0000000 -2.6687637 0.0000000 0.0000000 0.0000000 -2.1338062 5 Sc 4.3021568 0.0000000 0.0000000 0.0000000 4.3021568 0.0000000 0.0000000 0.0000000 2.3607503 6 Sc 4.3021568 0.0000000 0.0000000 0.0000000 4.3021568 0.0000000 0.0000000 0.0000000 2.3607503 7 Rb 1.0353707 -0.0000000 0.0000000 0.0000000 1.0353707 0.0000000 0.0000000 0.0000000 1.9068620 8 Rb 1.0353707 -0.0000000 0.0000000 0.0000000 1.0353707 0.0000000 0.0000000 0.0000000 1.9068620 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 18 18 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 291, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/111) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.466 ( 0.000 0.000 0.000) 0.000 7.466 ( 0.000 0.000 0.000) 0.000 10.782 ( 0.000 0.000 0.000) 0.000 10.782 ( 0.000 0.000 0.000) 0.000 10.816 ( 0.000 0.000 0.000) 0.000 10.816 ( 0.000 0.000 0.000) 0.000 13.332 ( 0.000 0.000 0.000) 0.000 15.346 ( 0.000 0.000 0.000) 0.000 15.466 ( 0.000 0.000 0.000) 0.000 17.370 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/111) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 26.028 15.027 0.000) 30.055 0.807 ( 33.564 19.378 0.000) 38.756 1.326 ( 53.547 30.915 0.000) 61.831 2.173 ( 2.843 1.641 0.000) 3.283 2.294 ( 12.724 7.346 0.000) 14.693 2.407 ( 19.207 11.089 0.000) 22.178 2.681 ( 38.099 21.996 0.000) 43.993 3.148 ( 7.646 4.414 0.000) 8.828 3.365 ( 26.541 15.323 0.000) 30.647 4.403 ( -9.947 -5.743 0.000) 11.486 5.187 ( -2.953 -1.705 0.000) 3.410 5.590 ( -0.064 -0.037 0.000) 0.074 7.450 ( 4.470 2.581 0.000) 5.162 7.510 ( 3.821 2.206 0.000) 4.413 8.458 ( 75.490 43.584 0.000) 87.168 10.736 ( -3.998 -2.308 0.000) 4.616 10.748 ( -5.820 -3.360 0.000) 6.720 10.763 ( -1.628 -0.940 0.000) 1.880 10.796 ( -1.760 -1.016 0.000) 2.033 13.290 ( -3.647 -2.105 0.000) 4.211 15.188 ( -13.179 -7.609 0.000) 15.218 15.485 ( 2.082 1.202 0.000) 2.404 16.969 ( 0.765 0.442 0.000) 0.883 17.098 ( -21.485 -12.405 0.000) 24.809 ======================= Grid point 2 (3/111) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 25.100 14.491 0.000) 28.983 1.494 ( 26.191 15.122 0.000) 30.243 2.264 ( 5.046 2.914 0.000) 5.827 2.375 ( 38.607 22.290 0.000) 44.580 2.661 ( 18.098 10.449 0.000) 20.898 2.960 ( 27.496 15.875 0.000) 31.750 3.410 ( 15.228 8.792 0.000) 17.584 3.462 ( 18.654 10.770 0.000) 21.540 4.242 ( 48.440 27.967 0.000) 55.934 4.515 ( 27.865 16.088 0.000) 32.176 5.149 ( 1.003 0.579 0.000) 1.158 5.597 ( 0.932 0.538 0.000) 1.076 7.596 ( 8.190 4.728 0.000) 9.457 7.637 ( 7.137 4.120 0.000) 8.241 10.155 ( 64.346 37.150 0.000) 74.301 10.567 ( -9.580 -5.531 0.000) 11.062 10.601 ( -7.730 -4.463 0.000) 8.926 10.712 ( -2.666 -1.539 0.000) 3.079 10.740 ( -3.012 -1.739 0.000) 3.478 13.174 ( -6.229 -3.596 0.000) 7.192 14.785 ( -21.339 -12.320 0.000) 24.640 15.590 ( 7.744 4.471 0.000) 8.942 16.384 ( -36.429 -21.032 0.000) 42.065 17.029 ( 1.132 0.653 0.000) 1.307 ======================= Grid point 3 (4/111) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 22.428 12.949 0.000) 25.897 1.997 ( 18.243 10.533 0.000) 21.065 2.395 ( 6.298 3.636 0.000) 7.272 3.074 ( 17.803 10.278 0.000) 20.557 3.140 ( 29.572 17.073 0.000) 34.147 3.547 ( -3.979 -2.297 0.000) 4.594 3.598 ( 27.572 15.919 0.000) 31.838 3.821 ( 20.067 11.586 0.000) 23.171 5.271 ( 11.524 6.654 0.000) 13.307 5.451 ( 53.528 30.905 0.000) 61.809 5.512 ( 45.586 26.319 0.000) 52.638 5.661 ( 9.954 5.747 0.000) 11.494 7.811 ( 10.376 5.990 0.000) 11.981 7.827 ( 9.335 5.390 0.000) 10.780 10.334 ( -10.375 -5.990 0.000) 11.980 10.386 ( -10.646 -6.147 0.000) 12.293 10.649 ( -2.664 -1.538 0.000) 3.076 10.665 ( -3.385 -1.955 0.000) 3.909 11.219 ( 29.020 16.755 0.000) 33.510 13.020 ( -6.943 -4.008 0.000) 8.017 14.246 ( -25.543 -14.747 0.000) 29.494 15.499 ( -39.891 -23.031 0.000) 46.062 15.837 ( 12.909 7.453 0.000) 14.906 17.019 ( -2.222 -1.283 0.000) 2.565 ======================= Grid point 4 (5/111) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 17.506 10.107 0.000) 20.214 2.347 ( 12.989 7.499 0.000) 14.999 2.544 ( 6.642 3.834 0.000) 7.669 3.414 ( -6.914 -3.992 0.000) 7.983 3.468 ( 17.063 9.851 0.000) 19.703 3.753 ( 24.376 14.073 0.000) 28.147 4.188 ( 23.858 13.775 0.000) 27.549 4.288 ( 20.195 11.660 0.000) 23.319 5.607 ( 17.861 10.312 0.000) 20.624 5.773 ( 8.373 4.834 0.000) 9.668 6.642 ( 48.679 28.105 0.000) 56.210 6.679 ( 46.185 26.665 0.000) 53.330 8.054 ( 10.472 6.046 0.000) 12.092 8.058 ( 11.219 6.477 0.000) 12.955 10.126 ( -6.966 -4.022 0.000) 8.044 10.143 ( -9.583 -5.533 0.000) 11.065 10.590 ( -3.248 -1.875 0.000) 3.751 10.595 ( -2.071 -1.196 0.000) 2.392 11.580 ( 5.701 3.292 0.000) 6.583 12.870 ( -6.020 -3.476 0.000) 6.951 13.640 ( -27.195 -15.701 0.000) 31.403 14.613 ( -37.106 -21.423 0.000) 42.847 16.110 ( 9.596 5.540 0.000) 11.081 16.925 ( -6.061 -3.499 0.000) 6.998 ======================= Grid point 5 (6/111) ======================= q-point: ( 0.28 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 11.405 6.585 0.000) 13.169 2.605 ( 9.819 5.669 0.000) 11.338 2.693 ( 6.285 3.629 0.000) 7.258 3.249 ( -7.252 -4.187 0.000) 8.373 3.856 ( 16.902 9.759 0.000) 19.517 4.252 ( 19.429 11.218 0.000) 22.435 4.676 ( 18.872 10.896 0.000) 21.791 4.718 ( 17.295 9.985 0.000) 19.970 6.010 ( 11.962 6.906 0.000) 13.812 6.038 ( 18.785 10.845 0.000) 21.691 7.547 ( 27.911 16.114 0.000) 32.229 7.594 ( 33.354 19.257 0.000) 38.514 8.304 ( 11.569 6.679 0.000) 13.359 8.323 ( 12.174 7.028 0.000) 14.057 10.027 ( 1.376 0.794 0.000) 1.589 10.070 ( 3.373 1.947 0.000) 3.895 10.512 ( -3.841 -2.218 0.000) 4.435 10.547 ( -2.445 -1.411 0.000) 2.823 11.601 ( -1.694 -0.978 0.000) 1.956 12.754 ( -3.991 -2.304 0.000) 4.609 13.026 ( -26.108 -15.073 0.000) 30.147 13.840 ( -30.021 -17.333 0.000) 34.665 16.230 ( 0.516 0.298 0.000) 0.595 16.742 ( -9.939 -5.739 0.000) 11.477 ======================= Grid point 6 (7/111) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 5.919 3.417 0.000) 6.835 2.800 ( 7.332 4.233 0.000) 8.467 2.827 ( 5.437 3.139 0.000) 6.278 3.095 ( -6.004 -3.466 0.000) 6.933 4.225 ( 15.076 8.704 0.000) 17.408 4.637 ( 14.319 8.267 0.000) 16.535 5.048 ( 13.878 8.012 0.000) 16.025 5.068 ( 13.369 7.719 0.000) 15.438 6.272 ( 9.529 5.502 0.000) 11.003 6.407 ( 12.297 7.100 0.000) 14.199 7.931 ( 8.137 4.698 0.000) 9.395 8.145 ( 16.625 9.599 0.000) 19.197 8.586 ( 13.284 7.670 0.000) 15.339 8.621 ( 14.049 8.111 0.000) 16.223 10.226 ( 13.603 7.854 0.000) 15.707 10.285 ( 13.390 7.731 0.000) 15.462 10.402 ( -6.058 -3.498 0.000) 6.995 10.468 ( -4.867 -2.810 0.000) 5.619 11.587 ( 2.168 1.251 0.000) 2.503 12.486 ( -20.354 -11.752 0.000) 23.503 12.698 ( -0.606 -0.350 0.000) 0.699 13.276 ( -18.661 -10.774 0.000) 21.548 16.133 ( -8.713 -5.031 0.000) 10.061 16.473 ( -13.650 -7.881 0.000) 15.761 ======================= Grid point 7 (8/111) ======================= q-point: ( 0.39 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 0.776 0.448 0.000) 0.896 2.931 ( 4.113 2.375 0.000) 4.749 2.945 ( 4.899 2.828 0.000) 5.657 2.995 ( -2.252 -1.300 0.000) 2.600 4.526 ( 10.989 6.344 0.000) 12.689 4.905 ( 9.283 5.359 0.000) 10.719 5.311 ( 9.236 5.332 0.000) 10.665 5.326 ( 9.203 5.313 0.000) 10.627 6.388 ( 0.273 0.158 0.000) 0.315 6.558 ( 1.008 0.582 0.000) 1.164 8.074 ( 6.780 3.915 0.000) 7.829 8.476 ( 14.508 8.376 0.000) 16.752 8.909 ( 14.985 8.652 0.000) 17.303 8.964 ( 15.925 9.195 0.000) 18.389 10.227 ( -9.410 -5.433 0.000) 10.866 10.314 ( -8.727 -5.039 0.000) 10.077 10.475 ( 5.930 3.424 0.000) 6.847 10.510 ( 3.065 1.770 0.000) 3.539 11.748 ( 11.252 6.496 0.000) 12.992 12.139 ( -9.886 -5.708 0.000) 11.416 12.747 ( 5.410 3.124 0.000) 6.247 13.036 ( -1.540 -0.889 0.000) 1.778 15.857 ( -14.760 -8.522 0.000) 17.044 16.131 ( -15.940 -9.203 0.000) 18.406 ======================= Grid point 8 (9/111) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.767 ( -1.536 -0.887 0.000) 1.773 2.985 ( 0.514 0.297 0.000) 0.594 3.002 ( 2.125 1.227 0.000) 2.454 3.031 ( 2.566 1.482 0.000) 2.963 4.716 ( 5.640 3.256 0.000) 6.513 5.062 ( 4.528 2.614 0.000) 5.229 5.470 ( 4.685 2.705 0.000) 5.410 5.486 ( 4.760 2.748 0.000) 5.496 6.327 ( -3.922 -2.264 0.000) 4.529 6.507 ( -3.700 -2.136 0.000) 4.273 8.249 ( 7.276 4.201 0.000) 8.401 8.814 ( 13.704 7.912 0.000) 15.824 9.259 ( 15.332 8.852 0.000) 17.704 9.335 ( 16.190 9.347 0.000) 18.695 9.976 ( -12.324 -7.115 0.000) 14.230 10.072 ( -12.250 -7.073 0.000) 14.146 10.421 ( -8.066 -4.657 0.000) 9.313 10.513 ( -0.948 -0.547 0.000) 1.094 11.986 ( 7.448 4.300 0.000) 8.600 11.993 ( -3.939 -2.274 0.000) 4.548 12.946 ( 10.660 6.155 0.000) 12.309 13.166 ( 9.788 5.651 0.000) 11.302 15.515 ( -13.536 -7.815 0.000) 15.630 15.785 ( -13.021 -7.517 0.000) 15.035 ======================= Grid point 9 (10/111) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 8.342 ( 0.000 0.000 0.000) 0.000 8.996 ( 0.000 0.000 0.000) 0.000 9.528 ( 0.000 0.000 0.000) 0.000 9.618 ( 0.000 0.000 0.000) 0.000 9.742 ( -0.000 -0.000 0.000) 0.000 9.835 ( -0.000 -0.000 0.000) 0.000 10.298 ( 0.000 0.000 0.000) 0.000 10.493 ( 0.000 0.000 0.000) 0.000 11.948 ( 0.000 0.000 0.000) 0.000 12.067 ( 0.000 0.000 0.000) 0.000 13.099 ( 0.000 0.000 0.000) 0.000 13.309 ( 0.000 0.000 0.000) 0.000 15.339 ( 0.000 0.000 0.000) 0.000 15.619 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 20 (11/111) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 14.682 25.430 0.000) 29.364 1.340 ( 16.890 29.254 0.000) 33.779 2.111 ( 22.176 38.410 0.000) 44.352 2.258 ( 5.164 8.944 0.000) 10.328 2.541 ( 9.696 16.795 0.000) 19.393 2.805 ( 15.715 27.220 0.000) 31.430 3.305 ( 17.556 30.408 0.000) 35.112 3.330 ( 8.104 14.037 0.000) 16.208 3.954 ( 25.053 43.393 0.000) 50.106 4.388 ( 7.387 12.794 0.000) 14.773 5.148 ( -0.529 -0.917 0.000) 1.058 5.592 ( 0.272 0.472 0.000) 0.545 7.554 ( 4.554 7.888 0.000) 9.108 7.599 ( 3.865 6.694 0.000) 7.730 9.735 ( 41.570 72.001 0.000) 83.140 10.621 ( -5.281 -9.146 0.000) 10.561 10.641 ( -4.192 -7.261 0.000) 8.384 10.732 ( -1.194 -2.068 0.000) 2.388 10.760 ( -1.453 -2.516 0.000) 2.905 13.210 ( -3.320 -5.751 0.000) 6.640 14.911 ( -11.325 -19.616 0.000) 22.651 15.548 ( 3.340 5.785 0.000) 6.680 16.613 ( -19.368 -33.546 0.000) 38.736 17.006 ( 0.722 1.250 0.000) 1.443 ======================= Grid point 21 (12/111) ======================= q-point: ( 0.11 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 17.881 20.467 0.000) 27.178 1.863 ( 15.028 20.018 0.000) 25.031 2.366 ( 4.321 7.327 0.000) 8.506 2.886 ( 24.056 27.304 0.000) 36.390 2.910 ( 14.386 14.307 0.000) 20.289 3.403 ( 20.763 27.474 0.000) 34.438 3.564 ( -0.115 -0.588 0.000) 0.600 3.689 ( 14.022 19.194 0.000) 23.770 4.989 ( 41.026 45.742 0.000) 61.445 5.105 ( 37.299 41.846 0.000) 56.056 5.204 ( 5.526 5.900 0.000) 8.083 5.620 ( 2.055 2.127 0.000) 2.957 7.751 ( 7.270 10.821 0.000) 13.037 7.768 ( 6.527 9.120 0.000) 11.215 10.405 ( -7.960 -10.565 0.000) 13.228 10.453 ( -7.445 -10.254 0.000) 12.671 10.686 ( -2.153 -0.919 0.000) 2.341 10.702 ( -2.511 -1.870 0.000) 3.131 10.934 ( 31.392 35.920 0.000) 47.705 13.074 ( -5.249 -6.352 0.000) 8.241 14.448 ( -18.432 -21.224 0.000) 28.110 15.730 ( 8.844 9.511 0.000) 12.987 15.841 ( -30.475 -32.771 0.000) 44.751 17.007 ( -0.104 -2.969 0.000) 2.971 ======================= Grid point 22 (13/111) ======================= q-point: ( 0.17 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 16.470 15.455 0.000) 22.586 2.251 ( 11.087 14.277 0.000) 18.077 2.519 ( 4.197 8.768 0.000) 9.721 3.294 ( 15.319 11.842 0.000) 19.363 3.471 ( -5.084 -5.097 0.000) 7.199 3.512 ( 22.269 19.789 0.000) 29.791 4.018 ( 19.563 25.665 0.000) 32.271 4.153 ( 15.625 21.585 0.000) 26.647 5.451 ( 13.111 11.990 0.000) 17.767 5.707 ( 5.261 5.346 0.000) 7.501 6.170 ( 44.509 40.450 0.000) 60.144 6.231 ( 42.668 39.073 0.000) 57.856 7.992 ( 7.590 11.292 0.000) 13.606 8.002 ( 7.844 13.218 0.000) 15.370 10.164 ( -7.027 -11.062 0.000) 13.105 10.198 ( -8.382 -12.676 0.000) 15.197 10.644 ( -3.076 0.116 0.000) 3.079 10.647 ( -2.560 1.403 0.000) 2.920 11.502 ( 10.666 10.607 0.000) 15.042 12.920 ( -5.271 -6.002 0.000) 7.988 13.885 ( -22.357 -21.345 0.000) 30.911 14.982 ( -33.458 -28.504 0.000) 43.954 15.995 ( 10.340 7.606 0.000) 12.836 16.936 ( -2.380 -7.107 0.000) 7.494 ======================= Grid point 23 (14/111) ======================= q-point: ( 0.22 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 12.371 10.101 0.000) 15.971 2.541 ( 8.158 11.683 0.000) 14.249 2.677 ( 3.566 9.538 0.000) 10.183 3.318 ( -6.311 -5.509 0.000) 8.377 3.672 ( 16.035 10.636 0.000) 19.242 4.039 ( 19.555 14.406 0.000) 24.289 4.561 ( 15.343 23.549 0.000) 28.106 4.620 ( 13.430 21.559 0.000) 25.400 5.849 ( 17.188 13.968 0.000) 22.148 5.900 ( 9.486 8.094 0.000) 12.470 7.238 ( 36.695 31.605 0.000) 48.429 7.246 ( 33.191 30.087 0.000) 44.799 8.244 ( 7.744 13.103 0.000) 15.220 8.272 ( 7.504 14.921 0.000) 16.701 9.964 ( -2.435 -12.262 0.000) 12.502 9.984 ( -0.199 -10.341 0.000) 10.343 10.603 ( -3.877 3.630 0.000) 5.311 10.628 ( -3.162 4.638 0.000) 5.613 11.616 ( -0.527 0.282 0.000) 0.597 12.785 ( -3.893 -5.057 0.000) 6.382 13.280 ( -23.693 -20.436 0.000) 31.289 14.172 ( -30.862 -22.627 0.000) 38.268 16.176 ( 5.196 0.482 0.000) 5.218 16.785 ( -5.106 -10.606 0.000) 11.771 ======================= Grid point 24 (15/111) ======================= q-point: ( 0.28 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 7.623 5.440 0.000) 9.365 2.767 ( 5.593 10.497 0.000) 11.894 2.825 ( 2.484 9.759 0.000) 10.070 3.158 ( -6.107 -4.947 0.000) 7.859 4.046 ( 15.879 9.265 0.000) 18.384 4.462 ( 15.939 9.687 0.000) 18.652 5.002 ( 9.954 21.883 0.000) 24.040 5.025 ( 9.382 20.824 0.000) 22.839 6.168 ( 10.652 8.862 0.000) 13.856 6.266 ( 14.917 12.026 0.000) 19.161 7.866 ( 11.661 16.165 0.000) 19.932 7.976 ( 19.364 19.101 0.000) 27.199 8.517 ( 8.353 14.598 0.000) 16.819 8.558 ( 8.103 16.202 0.000) 18.115 9.951 ( 13.123 -8.028 0.000) 15.384 9.998 ( 12.749 -8.719 0.000) 15.445 10.587 ( -5.264 9.759 0.000) 11.088 10.629 ( -4.810 9.648 0.000) 10.781 11.575 ( -1.335 -1.748 0.000) 2.200 12.695 ( -1.318 -3.647 0.000) 3.878 12.696 ( -21.356 -18.172 0.000) 28.041 13.510 ( -23.504 -15.811 0.000) 28.327 16.166 ( -2.602 -6.948 0.000) 7.419 16.553 ( -8.232 -13.300 0.000) 15.642 ======================= Grid point 25 (16/111) ======================= q-point: ( 0.33 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 3.194 2.019 0.000) 3.779 2.940 ( 3.030 9.500 0.000) 9.971 2.951 ( 0.974 9.555 0.000) 9.604 3.026 ( -3.965 -3.425 0.000) 5.240 4.380 ( 13.421 6.867 0.000) 15.076 4.774 ( 11.825 5.406 0.000) 13.002 5.335 ( 4.471 20.828 0.000) 21.302 5.349 ( 4.657 20.497 0.000) 21.020 6.377 ( 3.927 5.080 0.000) 6.420 6.538 ( 5.057 6.236 0.000) 8.029 8.059 ( 1.765 8.443 0.000) 8.625 8.344 ( 10.814 10.308 0.000) 14.940 8.819 ( 9.715 15.257 0.000) 18.088 8.872 ( 9.812 16.485 0.000) 19.184 10.123 ( 12.126 -10.952 0.000) 16.340 10.127 ( 8.911 -11.304 0.000) 14.394 10.638 ( -4.212 15.717 0.000) 16.271 10.668 ( -6.022 16.287 0.000) 17.364 11.608 ( 7.808 0.375 0.000) 7.817 12.235 ( -12.859 -13.702 0.000) 18.791 12.681 ( 3.190 -1.397 0.000) 3.483 13.093 ( -10.298 -7.807 0.000) 12.923 15.963 ( -9.558 -11.988 0.000) 15.332 16.245 ( -11.259 -14.879 0.000) 18.659 ======================= Grid point 26 (17/111) ======================= q-point: ( 0.39 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( -1.147 -0.552 0.000) 1.273 2.973 ( 0.221 -1.057 0.000) 1.079 3.043 ( -0.830 8.739 0.000) 8.778 3.057 ( 0.325 8.479 0.000) 8.485 4.626 ( 8.918 3.767 0.000) 9.680 4.974 ( 7.658 1.620 0.000) 7.828 5.569 ( -1.033 20.609 0.000) 20.634 5.588 ( -0.780 21.021 0.000) 21.036 6.384 ( -4.594 -0.359 0.000) 4.608 6.559 ( -4.408 -0.326 0.000) 4.420 8.201 ( 5.187 8.707 0.000) 10.134 8.647 ( 14.136 8.492 0.000) 16.491 9.144 ( 11.072 13.988 0.000) 17.840 9.213 ( 11.606 14.831 0.000) 18.832 10.045 ( -4.654 -10.022 0.000) 11.050 10.091 ( -1.139 -11.924 0.000) 11.979 10.637 ( -12.551 9.898 0.000) 15.985 10.683 ( -9.931 13.202 0.000) 16.520 11.828 ( 13.620 0.912 0.000) 13.651 11.999 ( -3.116 -8.701 0.000) 9.242 12.798 ( 10.382 1.675 0.000) 10.517 13.036 ( 7.246 -0.019 0.000) 7.246 15.638 ( -12.505 -13.101 0.000) 18.111 15.895 ( -11.878 -14.195 0.000) 18.509 ======================= Grid point 27 (18/111) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( -1.022 -0.399 0.000) 1.097 2.981 ( 0.960 -0.711 0.000) 1.195 3.092 ( -2.982 7.703 0.000) 8.260 3.117 ( -2.332 7.086 0.000) 7.460 4.754 ( 3.472 0.501 0.000) 3.508 5.070 ( 3.637 -1.508 0.000) 3.937 5.702 ( -7.603 20.619 0.000) 21.976 5.728 ( -7.795 21.387 0.000) 22.763 6.287 ( -3.162 -1.839 0.000) 3.658 6.463 ( -2.866 -2.451 0.000) 3.771 8.354 ( 2.062 6.274 0.000) 6.604 8.933 ( 8.956 3.835 0.000) 9.743 9.449 ( 10.104 8.447 0.000) 13.170 9.538 ( 10.789 9.487 0.000) 14.367 9.824 ( -9.337 -6.557 0.000) 11.409 9.901 ( -7.798 -7.820 0.000) 11.043 10.481 ( -13.844 11.175 0.000) 17.791 10.627 ( -9.101 11.185 0.000) 14.420 11.911 ( 0.922 -6.088 0.000) 6.157 11.995 ( 6.672 -3.377 0.000) 7.478 13.007 ( 9.640 -0.739 0.000) 9.668 13.215 ( 9.448 -1.476 0.000) 9.562 15.352 ( -5.895 -7.993 0.000) 9.932 15.619 ( -4.775 -8.809 0.000) 10.020 ======================= Grid point 39 (19/111) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 11.627 20.138 0.000) 23.254 2.231 ( 9.766 16.916 0.000) 19.533 2.536 ( 5.492 9.512 0.000) 10.984 3.212 ( 9.270 16.056 0.000) 18.540 3.415 ( 14.944 25.884 0.000) 29.888 3.489 ( -3.377 -5.850 0.000) 6.754 3.986 ( 17.523 30.351 0.000) 35.046 4.136 ( 14.411 24.961 0.000) 28.822 5.398 ( 8.098 14.025 0.000) 16.195 5.692 ( 3.194 5.532 0.000) 6.387 5.978 ( 30.374 52.609 0.000) 60.748 6.048 ( 29.493 51.084 0.000) 58.986 7.988 ( 7.408 12.830 0.000) 14.815 8.008 ( 8.494 14.712 0.000) 16.988 10.167 ( -7.575 -13.120 0.000) 15.150 10.205 ( -8.403 -14.555 0.000) 16.807 10.674 ( -0.467 -0.809 0.000) 0.934 10.679 ( 0.202 0.351 0.000) 0.405 11.457 ( 9.587 16.605 0.000) 19.174 12.935 ( -4.294 -7.438 0.000) 8.588 13.972 ( -15.288 -26.480 0.000) 30.577 15.138 ( -21.594 -37.402 0.000) 43.188 15.939 ( 6.099 10.564 0.000) 12.198 16.912 ( -3.841 -6.652 0.000) 7.682 ======================= Grid point 40 (20/111) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 10.528 13.708 0.000) 17.284 2.535 ( 8.063 14.252 0.000) 16.375 2.727 ( 4.272 11.867 0.000) 12.612 3.354 ( -4.865 -6.579 0.000) 8.183 3.540 ( 12.206 13.121 0.000) 17.921 3.897 ( 15.450 18.773 0.000) 24.313 4.569 ( 15.729 29.252 0.000) 33.213 4.637 ( 13.755 26.400 0.000) 29.769 5.740 ( 13.163 16.950 0.000) 21.461 5.847 ( 6.700 8.986 0.000) 11.209 7.004 ( 32.583 43.113 0.000) 54.041 7.043 ( 30.994 42.035 0.000) 52.226 8.261 ( 7.816 15.441 0.000) 17.307 8.312 ( 8.021 17.400 0.000) 19.160 9.904 ( -7.619 -16.576 0.000) 18.243 9.910 ( -5.825 -14.214 0.000) 15.361 10.679 ( -0.347 3.573 0.000) 3.590 10.705 ( 0.087 4.528 0.000) 4.529 11.625 ( 1.010 2.252 0.000) 2.468 12.792 ( -3.942 -6.752 0.000) 7.819 13.421 ( -18.860 -25.284 0.000) 31.543 14.403 ( -24.805 -29.503 0.000) 38.545 16.101 ( 4.268 2.504 0.000) 4.949 16.746 ( -4.748 -11.859 0.000) 12.775 ======================= Grid point 41 (21/111) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 7.539 7.816 0.000) 10.860 2.793 ( 5.995 13.604 0.000) 14.866 2.910 ( 2.248 13.596 0.000) 13.780 3.202 ( -5.372 -6.136 0.000) 8.155 3.883 ( 13.974 10.691 0.000) 17.595 4.306 ( 14.283 12.402 0.000) 18.916 5.087 ( 11.065 28.714 0.000) 30.773 5.107 ( 10.179 26.740 0.000) 28.612 6.091 ( 9.658 11.226 0.000) 14.809 6.150 ( 14.521 16.391 0.000) 21.898 7.845 ( 17.842 30.190 0.000) 35.068 7.867 ( 22.570 31.685 0.000) 38.902 8.552 ( 7.238 17.315 0.000) 18.767 8.618 ( 6.800 19.075 0.000) 20.251 9.685 ( 3.206 -15.246 0.000) 15.580 9.733 ( 3.602 -14.511 0.000) 14.951 10.738 ( -0.500 10.034 0.000) 10.047 10.773 ( -0.316 9.825 0.000) 9.830 11.597 ( -2.957 -1.831 0.000) 3.477 12.675 ( -2.135 -6.047 0.000) 6.413 12.846 ( -19.725 -23.298 0.000) 30.526 13.737 ( -23.139 -21.162 0.000) 31.357 16.115 ( -0.367 -6.770 0.000) 6.780 16.518 ( -5.825 -16.022 0.000) 17.048 ======================= Grid point 42 (22/111) ======================= q-point: ( 0.28 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( 4.373 3.619 0.000) 5.676 3.006 ( 3.174 13.470 0.000) 13.839 3.059 ( -4.622 -4.971 0.000) 6.788 3.069 ( 0.048 14.450 0.000) 14.450 4.215 ( 13.777 7.750 0.000) 15.807 4.625 ( 11.948 6.738 0.000) 13.717 5.507 ( 5.427 27.820 0.000) 28.344 5.507 ( 5.866 26.653 0.000) 27.291 6.359 ( 7.189 10.900 0.000) 13.057 6.514 ( 9.073 13.491 0.000) 16.258 8.187 ( -2.215 16.588 0.000) 16.735 8.338 ( 5.464 17.467 0.000) 18.302 8.849 ( 7.105 17.950 0.000) 19.305 8.923 ( 6.477 19.538 0.000) 20.584 9.757 ( 17.309 -10.639 0.000) 20.317 9.786 ( 16.036 -11.521 0.000) 19.745 10.860 ( -1.323 17.350 0.000) 17.400 10.895 ( -0.540 16.418 0.000) 16.427 11.532 ( -0.871 -2.430 0.000) 2.581 12.315 ( -16.067 -20.349 0.000) 25.928 12.610 ( 1.365 -5.003 0.000) 5.186 13.222 ( -16.217 -13.362 0.000) 21.013 15.960 ( -5.575 -13.542 0.000) 14.644 16.233 ( -7.439 -18.611 0.000) 20.042 ======================= Grid point 43 (23/111) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 0.587 0.660 0.000) 0.883 2.963 ( -1.450 -2.880 0.000) 3.225 3.164 ( -0.120 13.188 0.000) 13.188 3.193 ( -2.219 14.342 0.000) 14.513 4.491 ( 11.188 4.290 0.000) 11.982 4.847 ( 8.942 1.918 0.000) 9.145 5.825 ( 0.866 26.064 0.000) 26.079 5.835 ( 1.949 26.548 0.000) 26.620 6.493 ( -3.754 8.610 0.000) 9.393 6.672 ( -4.121 8.673 0.000) 9.602 8.269 ( -1.549 12.771 0.000) 12.865 8.546 ( 6.843 10.262 0.000) 12.334 9.143 ( 7.308 16.160 0.000) 17.735 9.221 ( 6.903 17.536 0.000) 18.846 9.907 ( 9.726 -10.249 0.000) 14.130 9.919 ( 8.465 -9.458 0.000) 12.693 10.980 ( -8.691 19.441 0.000) 21.295 11.021 ( -8.355 19.403 0.000) 21.125 11.582 ( 11.309 -3.453 0.000) 11.825 11.943 ( -5.433 -15.949 0.000) 16.849 12.640 ( 7.233 -2.891 0.000) 7.789 12.958 ( -2.274 -6.338 0.000) 6.734 15.678 ( -9.329 -16.222 0.000) 18.713 15.905 ( -8.708 -18.968 0.000) 20.871 ======================= Grid point 44 (24/111) ======================= q-point: ( 0.39 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( -1.598 -0.557 0.000) 1.692 2.950 ( 1.358 -1.397 0.000) 1.948 3.260 ( -3.645 12.862 0.000) 13.368 3.273 ( -4.357 13.062 0.000) 13.770 4.672 ( 6.781 0.827 0.000) 6.831 4.971 ( 5.766 -1.885 0.000) 6.066 6.061 ( -1.528 23.640 0.000) 23.689 6.103 ( -1.587 27.421 0.000) 27.467 6.419 ( -13.416 8.761 0.000) 16.023 6.574 ( -13.115 4.707 0.000) 13.934 8.405 ( 1.775 11.544 0.000) 11.680 8.803 ( 11.207 7.375 0.000) 13.416 9.400 ( 6.622 10.564 0.000) 12.468 9.492 ( 6.960 12.170 0.000) 14.020 9.869 ( -3.180 -7.497 0.000) 8.143 9.889 ( 0.074 -8.127 0.000) 8.127 10.924 ( -17.926 19.815 0.000) 26.720 10.989 ( -14.724 18.007 0.000) 23.261 11.772 ( 13.228 -6.742 0.000) 14.847 11.792 ( 2.286 -12.445 0.000) 12.653 12.794 ( 12.236 -2.464 0.000) 12.482 13.004 ( 10.536 -3.760 0.000) 11.187 15.368 ( -7.940 -13.519 0.000) 15.679 15.594 ( -6.155 -15.651 0.000) 16.818 ======================= Grid point 45 (25/111) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -0.187 0.325 0.000) 0.375 2.957 ( 0.979 -1.696 0.000) 1.958 3.293 ( -7.058 12.224 0.000) 14.115 3.300 ( -6.399 11.083 0.000) 12.798 4.735 ( 1.422 -2.463 0.000) 2.844 5.011 ( 2.571 -4.453 0.000) 5.142 6.251 ( -19.179 33.218 0.000) 38.357 6.252 ( 0.647 -1.121 0.000) 1.294 6.290 ( -19.451 33.691 0.000) 38.903 6.411 ( 1.260 -2.183 0.000) 2.521 8.489 ( -4.152 7.191 0.000) 8.304 8.965 ( 0.221 -0.384 0.000) 0.443 9.530 ( -0.196 0.339 0.000) 0.391 9.645 ( -0.824 1.427 0.000) 1.647 9.765 ( -0.056 0.096 0.000) 0.111 9.815 ( 0.703 -1.218 0.000) 1.407 10.854 ( -14.605 25.297 0.000) 29.211 10.942 ( -11.646 20.171 0.000) 23.292 11.749 ( 6.028 -10.441 0.000) 12.056 11.852 ( 6.443 -11.159 0.000) 12.885 12.909 ( 5.026 -8.705 0.000) 10.052 13.102 ( 5.428 -9.402 0.000) 10.857 15.217 ( 3.193 -5.531 0.000) 6.387 15.451 ( 4.679 -8.104 0.000) 9.358 ======================= Grid point 59 (26/111) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 5.658 9.800 0.000) 11.316 2.811 ( 7.917 13.712 0.000) 15.833 2.968 ( 6.963 12.060 0.000) 13.925 3.218 ( -4.093 -7.089 0.000) 8.186 3.810 ( 8.151 14.118 0.000) 16.302 4.242 ( 9.213 15.958 0.000) 18.427 5.141 ( 16.176 28.018 0.000) 32.352 5.158 ( 14.829 25.684 0.000) 29.657 6.064 ( 7.455 12.913 0.000) 14.910 6.105 ( 11.366 19.687 0.000) 22.732 7.831 ( 22.725 39.361 0.000) 45.451 7.843 ( 21.660 37.516 0.000) 43.319 8.579 ( 9.447 16.362 0.000) 18.893 8.659 ( 9.946 17.226 0.000) 19.891 9.577 ( -8.755 -15.163 0.000) 17.509 9.625 ( -7.949 -13.768 0.000) 15.898 10.793 ( 4.683 8.111 0.000) 9.366 10.825 ( 4.348 7.531 0.000) 8.696 11.618 ( -1.221 -2.115 0.000) 2.442 12.660 ( -3.689 -6.390 0.000) 7.378 12.901 ( -15.600 -27.020 0.000) 31.200 13.838 ( -15.746 -27.273 0.000) 31.492 16.079 ( -2.770 -4.798 0.000) 5.540 16.480 ( -8.544 -14.799 0.000) 17.088 ======================= Grid point 60 (27/111) ======================= q-point: ( 0.22 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( 3.921 5.095 0.000) 6.429 3.071 ( 5.970 14.353 0.000) 15.545 3.081 ( -4.183 -6.044 0.000) 7.350 3.192 ( 3.705 14.447 0.000) 14.915 4.089 ( 10.265 10.019 0.000) 14.344 4.521 ( 8.824 9.255 0.000) 12.787 5.628 ( 10.484 24.754 0.000) 26.883 5.645 ( 10.590 26.124 0.000) 28.189 6.349 ( 9.194 15.482 0.000) 18.006 6.499 ( 11.496 19.162 0.000) 22.346 8.419 ( 3.946 27.485 0.000) 27.767 8.471 ( 8.804 29.037 0.000) 30.342 8.894 ( 8.301 16.517 0.000) 18.486 8.982 ( 8.678 16.529 0.000) 18.669 9.397 ( 7.214 -12.675 0.000) 14.584 9.437 ( 5.786 -14.731 0.000) 15.826 10.996 ( 4.409 11.685 0.000) 12.490 10.998 ( 5.050 16.153 0.000) 16.924 11.569 ( -2.804 -0.069 0.000) 2.805 12.371 ( -16.016 -24.506 0.000) 29.276 12.548 ( -1.520 -6.717 0.000) 6.887 13.344 ( -15.131 -18.529 0.000) 23.922 15.918 ( -5.571 -12.729 0.000) 13.894 16.171 ( -8.142 -18.682 0.000) 20.379 ======================= Grid point 61 (28/111) ======================= q-point: ( 0.28 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( 1.897 2.107 0.000) 2.835 2.965 ( -2.888 -4.477 0.000) 5.328 3.290 ( 2.509 15.065 0.000) 15.272 3.373 ( -0.133 15.954 0.000) 15.954 4.346 ( 10.583 5.363 0.000) 11.864 4.724 ( 7.698 3.159 0.000) 8.321 5.994 ( 6.343 20.076 0.000) 21.054 5.995 ( 4.694 18.020 0.000) 18.621 6.657 ( 3.989 21.809 0.000) 22.171 6.838 ( 3.673 20.957 0.000) 21.276 8.530 ( -11.025 18.215 0.000) 21.291 8.666 ( -6.323 15.825 0.000) 17.041 9.184 ( 6.819 15.197 0.000) 16.657 9.282 ( 7.004 15.844 0.000) 17.323 9.560 ( 18.722 -8.596 0.000) 20.601 9.576 ( 19.667 -9.238 0.000) 21.729 11.204 ( 7.088 10.229 0.000) 12.444 11.258 ( 1.568 22.520 0.000) 22.575 11.524 ( -5.832 5.328 0.000) 7.900 11.899 ( -11.456 -21.639 0.000) 24.484 12.496 ( 3.813 -6.597 0.000) 7.620 12.978 ( -9.439 -11.599 0.000) 14.955 15.654 ( -7.649 -16.778 0.000) 18.439 15.840 ( -7.607 -20.600 0.000) 21.959 ======================= Grid point 62 (29/111) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( -1.326 -0.093 0.000) 1.329 2.912 ( 0.727 -2.302 0.000) 2.415 3.448 ( -1.603 15.274 0.000) 15.358 3.498 ( -3.924 16.168 0.000) 16.637 4.545 ( 8.726 1.050 0.000) 8.789 4.847 ( 6.100 -1.859 0.000) 6.377 6.169 ( 2.044 6.551 0.000) 6.863 6.236 ( 4.243 10.427 0.000) 11.257 6.878 ( -9.516 31.886 0.000) 33.275 7.007 ( -11.951 28.045 0.000) 30.485 8.554 ( -4.749 15.656 0.000) 16.360 8.756 ( 3.005 11.224 0.000) 11.619 9.416 ( 4.718 11.051 0.000) 12.016 9.524 ( 4.582 12.562 0.000) 13.371 9.733 ( 9.722 -7.151 0.000) 12.069 9.754 ( 8.764 -7.448 0.000) 11.502 11.406 ( 0.394 11.522 0.000) 11.529 11.410 ( -12.056 22.407 0.000) 25.444 11.474 ( -0.385 -0.432 0.000) 0.579 11.608 ( 0.907 -16.794 0.000) 16.819 12.563 ( 10.326 -5.033 0.000) 11.487 12.828 ( 3.050 -7.102 0.000) 7.729 15.354 ( -7.579 -15.849 0.000) 17.568 15.521 ( -5.915 -19.366 0.000) 20.249 ======================= Grid point 63 (30/111) ======================= q-point: ( 0.39 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.766 ( -1.149 0.027 0.000) 1.149 2.917 ( 1.517 -1.914 0.000) 2.443 3.534 ( -5.645 14.499 0.000) 15.559 3.557 ( -7.290 15.280 0.000) 16.930 4.656 ( 4.844 -2.496 0.000) 5.449 4.901 ( 4.424 -5.222 0.000) 6.844 6.220 ( 1.348 -0.612 0.000) 1.480 6.347 ( 3.163 -0.235 0.000) 3.172 6.970 ( -20.128 39.031 0.000) 43.916 7.029 ( -22.010 37.966 0.000) 43.885 8.639 ( -2.964 11.672 0.000) 12.042 8.940 ( 4.893 6.320 0.000) 7.992 9.541 ( 0.534 4.311 0.000) 4.344 9.669 ( 0.989 6.131 0.000) 6.210 9.753 ( 0.673 -4.576 0.000) 4.625 9.775 ( 2.768 -3.703 0.000) 4.623 11.380 ( -14.549 20.773 0.000) 25.361 11.391 ( -12.549 22.616 0.000) 25.864 11.509 ( 2.584 -12.910 0.000) 13.166 11.558 ( 12.281 -14.932 0.000) 19.333 12.694 ( 9.850 -7.474 0.000) 12.365 12.882 ( 8.775 -8.265 0.000) 12.055 15.132 ( -1.890 -9.911 0.000) 10.089 15.297 ( 0.532 -14.056 0.000) 14.066 ======================= Grid point 78 (31/111) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( 1.710 2.962 0.000) 3.420 2.968 ( -3.004 -5.204 0.000) 6.009 3.348 ( 7.725 13.380 0.000) 15.450 3.464 ( 7.374 12.772 0.000) 14.748 4.273 ( 4.932 8.542 0.000) 9.864 4.669 ( 3.324 5.758 0.000) 6.648 6.035 ( 9.074 15.716 0.000) 18.147 6.040 ( 7.443 12.892 0.000) 14.887 6.736 ( 13.667 23.672 0.000) 27.334 6.914 ( 13.092 22.676 0.000) 26.184 8.880 ( 8.484 14.695 0.000) 16.968 8.977 ( 10.528 18.234 0.000) 21.055 9.125 ( 1.231 2.132 0.000) 2.462 9.133 ( 0.823 1.425 0.000) 1.646 9.260 ( 3.288 5.696 0.000) 6.577 9.364 ( 6.376 11.043 0.000) 12.752 11.167 ( 2.522 4.368 0.000) 5.043 11.355 ( 11.029 19.102 0.000) 22.057 11.644 ( 4.678 8.103 0.000) 9.357 11.895 ( -13.361 -23.142 0.000) 26.722 12.418 ( -3.471 -6.013 0.000) 6.943 13.009 ( -8.789 -15.223 0.000) 17.578 15.633 ( -9.004 -15.596 0.000) 18.009 15.797 ( -10.890 -18.863 0.000) 21.781 ======================= Grid point 79 (32/111) ======================= q-point: ( 0.28 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( 0.021 1.143 0.000) 1.143 2.885 ( -1.115 -3.575 0.000) 3.745 3.586 ( 3.709 14.530 0.000) 14.996 3.683 ( 1.906 15.113 0.000) 15.233 4.423 ( 6.212 2.370 0.000) 6.649 4.750 ( 3.149 -0.475 0.000) 3.184 6.182 ( 1.537 3.031 0.000) 3.398 6.244 ( 3.453 5.877 0.000) 6.816 7.222 ( 8.399 32.737 0.000) 33.798 7.359 ( 6.824 30.366 0.000) 31.124 8.897 ( -14.649 18.160 0.000) 23.332 8.971 ( -12.158 15.388 0.000) 19.611 9.378 ( 20.679 -5.218 0.000) 21.327 9.397 ( 16.591 -0.940 0.000) 16.618 9.466 ( 9.256 5.190 0.000) 10.611 9.586 ( 5.250 10.859 0.000) 12.062 11.194 ( 3.945 -7.216 0.000) 8.224 11.461 ( -7.810 -21.386 0.000) 22.767 11.726 ( 3.447 22.812 0.000) 23.071 11.806 ( -4.626 18.197 0.000) 18.775 12.352 ( 5.455 -7.771 0.000) 9.494 12.760 ( -4.644 -10.396 0.000) 11.386 15.327 ( -7.959 -15.633 0.000) 17.542 15.442 ( -8.133 -19.247 0.000) 20.895 ======================= Grid point 80 (33/111) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( -1.844 -0.072 0.000) 1.846 2.871 ( 1.567 -1.929 0.000) 2.485 3.751 ( -1.690 15.071 0.000) 15.166 3.818 ( -4.201 16.030 0.000) 16.572 4.530 ( 6.288 -2.668 0.000) 6.831 4.774 ( 3.422 -5.566 0.000) 6.534 6.197 ( 0.238 -1.342 0.000) 1.363 6.300 ( 1.431 -1.031 0.000) 1.764 7.607 ( -5.991 38.782 0.000) 39.242 7.695 ( -8.155 38.136 0.000) 38.998 8.853 ( -8.755 13.251 0.000) 15.882 8.988 ( -2.521 11.638 0.000) 11.908 9.581 ( 4.494 3.585 0.000) 5.749 9.617 ( 11.681 -3.281 0.000) 12.133 9.623 ( 6.524 -3.017 0.000) 7.188 9.738 ( 0.808 8.782 0.000) 8.819 11.190 ( 2.467 -22.317 0.000) 22.453 11.190 ( 9.670 -16.788 0.000) 19.374 11.810 ( -13.046 17.097 0.000) 21.506 11.912 ( -9.625 23.811 0.000) 25.683 12.445 ( 11.065 -6.583 0.000) 12.875 12.678 ( 5.161 -7.787 0.000) 9.342 15.081 ( -4.399 -11.236 0.000) 12.066 15.163 ( -2.988 -16.333 0.000) 16.604 ======================= Grid point 81 (34/111) ======================= q-point: ( 0.39 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( -0.439 0.760 0.000) 0.877 2.876 ( 1.238 -2.143 0.000) 2.475 3.815 ( -7.730 13.389 0.000) 15.460 3.859 ( -8.607 14.908 0.000) 17.215 4.574 ( 3.344 -5.792 0.000) 6.688 4.772 ( 4.346 -7.528 0.000) 8.693 6.189 ( 1.060 -1.836 0.000) 2.121 6.303 ( 1.620 -2.806 0.000) 3.240 7.751 ( -21.649 37.497 0.000) 43.298 7.814 ( -22.208 38.466 0.000) 44.417 8.846 ( -5.227 9.053 0.000) 10.453 9.043 ( -2.391 4.141 0.000) 4.782 9.634 ( -3.833 6.639 0.000) 7.666 9.653 ( 3.864 -6.692 0.000) 7.728 9.704 ( 2.773 -4.803 0.000) 5.546 9.786 ( -4.120 7.137 0.000) 8.241 11.105 ( 12.467 -21.594 0.000) 24.934 11.191 ( 12.314 -21.328 0.000) 24.628 11.773 ( -10.493 18.175 0.000) 20.987 11.929 ( -14.014 24.274 0.000) 28.029 12.518 ( 5.666 -9.814 0.000) 11.332 12.704 ( 5.238 -9.072 0.000) 10.476 14.984 ( 2.993 -5.184 0.000) 5.986 15.051 ( 6.115 -10.591 0.000) 12.229 ======================= Grid point 98 (35/111) ======================= q-point: ( 0.28 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( -1.118 -1.936 0.000) 2.235 2.829 ( 0.109 0.190 0.000) 0.219 3.849 ( 6.782 11.746 0.000) 13.563 3.954 ( 6.834 11.837 0.000) 13.668 4.443 ( -0.045 -0.078 0.000) 0.091 4.709 ( -1.999 -3.463 0.000) 3.998 6.188 ( -0.742 -1.285 0.000) 1.483 6.282 ( -0.349 -0.605 0.000) 0.698 7.855 ( 17.151 29.707 0.000) 34.303 7.959 ( 16.556 28.675 0.000) 33.111 9.115 ( -0.549 -0.950 0.000) 1.097 9.258 ( 4.764 8.252 0.000) 9.529 9.301 ( -0.594 -1.028 0.000) 1.188 9.388 ( 5.741 9.944 0.000) 11.482 9.630 ( 4.806 8.324 0.000) 9.611 9.783 ( 5.302 9.183 0.000) 10.604 11.004 ( -6.531 -11.313 0.000) 13.063 11.044 ( -11.634 -20.151 0.000) 23.268 12.114 ( 5.552 9.616 0.000) 11.104 12.134 ( 9.608 16.641 0.000) 19.216 12.213 ( -1.994 -3.455 0.000) 3.989 12.582 ( -3.936 -6.818 0.000) 7.873 15.063 ( -6.155 -10.661 0.000) 12.310 15.103 ( -8.352 -14.467 0.000) 16.705 ======================= Grid point 99 (36/111) ======================= q-point: ( 0.33 0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( -1.179 0.433 0.000) 1.256 2.836 ( 1.111 -1.571 0.000) 1.924 4.030 ( -0.720 12.876 0.000) 12.896 4.119 ( -3.489 14.110 0.000) 14.535 4.441 ( 4.024 -6.269 0.000) 7.450 4.632 ( 1.078 -8.609 0.000) 8.676 6.161 ( -0.080 -1.679 0.000) 1.681 6.261 ( 0.170 -2.121 0.000) 2.128 8.326 ( -0.848 32.451 0.000) 32.462 8.417 ( -1.859 33.279 0.000) 33.331 9.003 ( -7.434 0.219 0.000) 7.438 9.146 ( -8.081 1.328 0.000) 8.190 9.466 ( 9.345 -6.519 0.000) 11.394 9.576 ( 6.930 -1.111 0.000) 7.018 9.797 ( -0.200 14.875 0.000) 14.876 9.954 ( -0.631 14.696 0.000) 14.710 10.711 ( 1.902 -25.852 0.000) 25.922 10.794 ( 4.197 -22.730 0.000) 23.114 12.081 ( -9.158 10.115 0.000) 13.645 12.312 ( -6.872 15.371 0.000) 16.837 12.320 ( 8.464 -5.704 0.000) 10.206 12.541 ( 5.422 -5.441 0.000) 7.682 14.898 ( -0.763 -9.960 0.000) 9.990 14.920 ( -1.260 -5.195 0.000) 5.345 ======================= Grid point 117 (37/111) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( -0.527 -0.913 0.000) 1.054 2.810 ( 0.527 0.913 0.000) 1.054 4.217 ( -0.000 -0.000 0.000) 0.000 4.319 ( -0.491 -0.851 0.000) 0.982 4.319 ( 0.491 0.851 0.000) 0.982 4.487 ( -0.000 -0.000 0.000) 0.000 6.143 ( -0.000 -0.000 0.000) 0.000 6.237 ( -0.000 -0.000 0.000) 0.000 8.831 ( -8.807 -15.254 0.000) 17.614 8.831 ( 8.807 15.254 0.000) 17.614 8.953 ( -9.953 -17.239 0.000) 19.906 8.953 ( 9.953 17.239 0.000) 19.906 9.405 ( -0.000 -0.000 0.000) 0.000 9.564 ( -0.000 -0.000 0.000) 0.000 10.200 ( -12.314 -21.328 0.000) 24.627 10.200 ( 12.314 21.328 0.000) 24.627 10.333 ( -11.331 -19.626 0.000) 22.662 10.333 ( 11.331 19.626 0.000) 22.662 12.221 ( -2.468 -4.275 0.000) 4.936 12.221 ( 2.468 4.275 0.000) 4.936 12.478 ( -0.998 -1.729 0.000) 1.997 12.478 ( 0.998 1.729 0.000) 1.997 14.795 ( -0.000 -0.000 0.000) 0.000 14.870 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 343 (38/111) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -0.000 0.000 29.714) 29.714 0.589 ( -0.000 -0.000 29.714) 29.714 1.320 ( 0.000 -0.000 66.609) 66.609 1.688 ( -0.000 0.000 -25.564) 25.564 1.688 ( 0.000 -0.000 -25.564) 25.564 2.541 ( -0.000 0.000 17.213) 17.213 2.541 ( 0.000 -0.000 17.213) 17.213 3.002 ( 0.000 0.000 -6.003) 6.003 3.002 ( 0.000 0.000 -6.003) 6.003 3.787 ( 0.000 0.000 -56.845) 56.845 5.896 ( -0.000 -0.000 40.127) 40.127 7.038 ( 0.000 0.000 -15.652) 15.652 7.408 ( 0.000 0.000 0.955) 0.955 7.408 ( 0.000 0.000 0.955) 0.955 7.456 ( 0.000 -0.000 -0.979) 0.979 7.456 ( -0.000 0.000 -0.979) 0.979 10.787 ( 0.000 -0.000 0.499) 0.499 10.787 ( -0.000 -0.000 0.499) 0.499 10.811 ( 0.000 0.000 -0.485) 0.485 10.811 ( 0.000 -0.000 -0.485) 0.485 15.364 ( 0.000 -0.000 1.728) 1.728 15.449 ( -0.000 -0.000 -1.680) 1.680 17.374 ( 0.000 -0.000 0.368) 0.368 17.391 ( 0.000 0.000 -0.349) 0.349 ======================= Grid point 344 (39/111) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 26.827 15.489 17.233) 35.448 1.202 ( 22.510 12.996 30.882) 40.364 1.633 ( 33.783 19.505 38.723) 54.966 1.848 ( 11.782 6.802 -21.984) 25.853 2.039 ( 23.067 13.318 -19.159) 32.810 2.666 ( 11.421 6.594 15.374) 20.256 2.876 ( 27.852 16.080 12.752) 34.596 3.092 ( 7.959 4.595 -5.652) 10.789 3.308 ( 27.007 15.592 -5.524) 31.670 3.756 ( 1.327 0.766 -48.693) 48.717 5.562 ( -14.426 -8.329 21.511) 27.207 5.744 ( -14.771 -8.528 10.182) 19.864 7.458 ( 4.378 2.527 0.849) 5.126 7.501 ( 3.919 2.263 -0.869) 4.608 8.687 ( 83.343 48.118 24.021) 99.188 10.727 ( -1.759 -1.015 -3.114) 3.718 10.747 ( -5.451 -3.147 -0.089) 6.295 10.768 ( -1.649 -0.952 0.478) 1.963 10.791 ( -1.743 -1.006 -0.466) 2.065 11.198 ( 103.587 59.806 -119.607) 169.153 15.338 ( -5.141 -2.968 5.351) 7.991 15.466 ( 1.674 0.966 -1.915) 2.721 17.066 ( -18.135 -10.470 3.654) 21.257 17.101 ( -21.134 -12.202 0.207) 24.404 ======================= Grid point 345 (40/111) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 16.109 9.301 33.104) 37.972 1.592 ( 23.708 13.688 9.511) 28.981 2.116 ( 10.649 6.148 -12.835) 17.774 2.490 ( 34.650 20.005 12.204) 41.831 2.530 ( 19.470 11.241 -12.183) 25.571 3.066 ( 22.828 13.180 8.809) 27.793 3.366 ( 15.912 9.187 -4.444) 18.903 3.374 ( 8.153 4.707 -13.403) 16.379 4.198 ( 48.315 27.894 -4.622) 55.980 4.230 ( 44.070 25.444 -14.864) 53.014 5.378 ( -1.741 -1.005 14.139) 14.281 5.609 ( -0.932 -0.538 0.451) 1.167 7.602 ( 8.038 4.641 0.570) 9.299 7.631 ( 7.294 4.211 -0.579) 8.442 10.429 ( 59.143 34.146 26.469) 73.243 10.580 ( -6.259 -3.614 2.508) 7.650 10.595 ( -7.777 -4.490 -0.550) 8.997 10.716 ( -2.719 -1.570 0.401) 3.165 10.736 ( -2.963 -1.711 -0.396) 3.444 12.428 ( 21.904 12.646 -60.392) 65.474 15.040 ( -20.323 -11.733 17.356) 29.187 15.519 ( 1.322 0.763 -6.941) 7.107 16.453 ( -29.143 -16.826 6.643) 34.301 16.875 ( -2.465 -1.423 -12.724) 13.038 ======================= Grid point 346 (41/111) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 16.931 9.775 21.993) 29.426 2.051 ( 16.775 9.685 5.312) 20.086 2.331 ( 8.540 4.931 -6.035) 11.561 2.901 ( 12.644 7.300 -16.777) 22.240 3.191 ( 27.368 15.801 5.264) 32.037 3.489 ( 5.341 3.084 -6.062) 8.648 3.638 ( 25.894 14.950 3.684) 30.126 3.794 ( 20.786 12.001 -2.696) 24.152 5.215 ( 27.427 15.835 -2.113) 31.741 5.360 ( 42.845 24.737 -6.845) 49.944 5.616 ( 32.273 18.633 6.913) 37.901 5.707 ( 18.001 10.393 2.497) 20.935 7.813 ( 10.225 5.903 0.225) 11.809 7.825 ( 9.489 5.479 -0.226) 10.960 10.342 ( -10.398 -6.003 0.795) 12.033 10.379 ( -10.603 -6.122 -0.690) 12.263 10.652 ( -2.770 -1.599 0.231) 3.207 10.663 ( -3.281 -1.894 -0.230) 3.795 11.423 ( 25.477 14.709 20.219) 35.697 12.640 ( 1.046 0.604 -32.056) 32.079 14.489 ( -26.656 -15.390 19.353) 36.358 15.251 ( -28.289 -16.332 -17.757) 37.179 16.100 ( 1.731 0.999 19.135) 19.239 16.859 ( -0.552 -0.319 -15.048) 15.061 ======================= Grid point 347 (42/111) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 14.248 8.226 13.731) 21.429 2.376 ( 12.115 6.995 2.753) 14.258 2.515 ( 7.643 4.413 -2.825) 9.266 3.085 ( 3.554 2.052 -20.247) 20.659 3.665 ( 11.374 6.567 7.503) 15.126 3.764 ( 22.029 12.719 0.691) 25.447 4.204 ( 23.225 13.409 1.490) 26.860 4.274 ( 20.649 11.922 -1.337) 23.881 5.621 ( 16.972 9.799 1.624) 19.665 5.742 ( 10.331 5.964 -2.928) 12.283 6.652 ( 47.692 27.535 0.959) 55.078 6.681 ( 45.939 26.523 -0.001) 53.045 8.055 ( 10.580 6.109 0.065) 12.217 8.058 ( 11.109 6.414 -0.064) 12.828 10.128 ( -7.417 -4.282 0.265) 8.568 10.141 ( -9.208 -5.316 -0.216) 10.635 10.591 ( -3.075 -1.775 0.077) 3.551 10.595 ( -2.243 -1.295 -0.077) 2.591 11.724 ( 3.922 2.264 14.202) 14.906 12.581 ( -5.085 -2.936 -23.318) 24.046 13.868 ( -27.074 -15.631 17.592) 35.873 14.495 ( -34.173 -19.730 -11.141) 41.002 16.243 ( 6.390 3.689 12.384) 14.415 16.812 ( -3.959 -2.286 -10.941) 11.857 ======================= Grid point 348 (43/111) ======================= q-point: ( 0.28 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 9.318 5.380 8.198) 13.527 2.618 ( 9.305 5.372 1.253) 10.817 2.680 ( 6.807 3.930 -1.234) 7.956 3.092 ( -2.120 -1.224 -13.214) 13.438 3.967 ( 14.632 8.448 8.623) 18.969 4.223 ( 18.076 10.436 -3.125) 21.105 4.682 ( 18.628 10.755 0.605) 21.519 4.712 ( 17.514 10.111 -0.600) 20.232 6.010 ( 13.959 8.059 0.224) 16.120 6.036 ( 17.339 10.011 -0.359) 20.025 7.554 ( 28.708 16.575 0.737) 33.158 7.588 ( 32.464 18.743 -0.577) 37.491 8.307 ( 11.653 6.728 0.270) 13.459 8.320 ( 12.081 6.975 -0.278) 13.952 10.032 ( 1.651 0.953 0.560) 1.987 10.063 ( 3.056 1.765 -0.661) 3.591 10.517 ( -3.632 -2.097 0.508) 4.225 10.542 ( -2.645 -1.527 -0.498) 3.094 11.715 ( -2.750 -1.588 11.342) 11.778 12.434 ( -7.648 -4.416 -21.507) 23.250 13.291 ( -22.547 -13.018 16.282) 30.707 13.770 ( -28.530 -16.472 -6.990) 33.677 16.309 ( -1.156 -0.668 7.564) 7.681 16.671 ( -8.477 -4.894 -6.983) 12.023 ======================= Grid point 349 (44/111) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( 4.610 2.662 4.431) 6.926 2.804 ( 7.051 4.071 0.386) 8.151 2.823 ( 5.711 3.297 -0.374) 6.605 3.022 ( -3.442 -1.987 -6.636) 7.735 4.300 ( 14.023 8.096 6.849) 17.581 4.586 ( 13.799 7.967 -4.981) 16.694 5.051 ( 13.805 7.970 0.283) 15.943 5.065 ( 13.445 7.763 -0.290) 15.528 6.296 ( 10.143 5.856 2.272) 11.930 6.392 ( 12.020 6.940 -1.560) 13.967 7.963 ( 9.385 5.418 3.068) 11.263 8.114 ( 15.387 8.884 -2.971) 18.014 8.591 ( 13.387 7.729 0.473) 15.465 8.615 ( 13.927 8.041 -0.507) 16.090 10.235 ( 13.759 7.944 0.917) 15.914 10.278 ( 13.599 7.851 -0.760) 15.721 10.412 ( -5.874 -3.391 0.948) 6.848 10.458 ( -5.032 -2.905 -0.914) 5.882 11.672 ( 0.515 0.297 8.565) 8.586 12.233 ( -9.543 -5.510 -17.036) 20.289 12.898 ( -10.939 -6.316 12.021) 17.437 13.231 ( -17.861 -10.312 -4.507) 21.111 16.186 ( -9.415 -5.436 5.050) 11.987 16.426 ( -12.905 -7.451 -4.578) 15.589 ======================= Grid point 350 (45/111) ======================= q-point: ( 0.39 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( 0.556 0.321 2.580) 2.659 2.933 ( 4.226 2.440 0.206) 4.884 2.943 ( 4.782 2.761 -0.205) 5.525 2.960 ( -1.511 -0.873 -3.347) 3.775 4.582 ( 10.389 5.998 5.429) 13.167 4.849 ( 9.212 5.318 -5.393) 11.926 5.313 ( 9.233 5.330 0.211) 10.663 5.324 ( 9.209 5.317 -0.211) 10.636 6.420 ( 0.454 0.262 2.967) 3.013 6.539 ( 0.931 0.538 -1.907) 2.189 8.134 ( 8.000 4.619 5.832) 10.925 8.419 ( 13.465 7.774 -5.542) 16.506 8.917 ( 15.105 8.721 0.728) 17.457 8.955 ( 15.767 9.103 -0.812) 18.224 10.240 ( -9.289 -5.363 1.281) 10.803 10.302 ( -8.809 -5.086 -1.197) 10.242 10.485 ( 5.504 3.178 0.888) 6.417 10.510 ( 3.559 2.055 -0.114) 4.111 11.787 ( 9.071 5.237 3.996) 11.211 12.057 ( -4.932 -2.848 -7.283) 9.246 12.804 ( 2.409 1.391 4.987) 5.710 13.001 ( -1.560 -0.901 -3.449) 3.892 15.901 ( -14.846 -8.572 4.217) 17.654 16.094 ( -15.697 -9.063 -3.555) 18.470 ======================= Grid point 351 (46/111) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( -1.144 -0.660 2.998) 3.276 2.952 ( 0.310 0.179 -3.163) 3.183 3.006 ( 2.190 1.264 0.418) 2.563 3.027 ( 2.501 1.444 -0.421) 2.919 4.763 ( 5.349 3.088 4.549) 7.671 5.006 ( 4.545 2.624 -5.314) 7.469 5.472 ( 4.696 2.711 0.227) 5.428 5.483 ( 4.749 2.742 -0.224) 5.488 6.362 ( -3.826 -2.209 3.207) 5.459 6.487 ( -3.692 -2.131 -1.976) 4.698 8.334 ( 8.170 4.717 8.208) 12.504 8.734 ( 12.704 7.335 -7.777) 16.603 9.269 ( 15.406 8.895 0.968) 17.815 9.322 ( 15.993 9.233 -1.176) 18.504 9.992 ( -12.241 -7.067 1.469) 14.211 10.059 ( -12.209 -7.049 -1.261) 14.154 10.436 ( -7.080 -4.087 1.467) 8.305 10.503 ( -2.123 -1.226 -1.020) 2.655 11.982 ( 4.496 2.596 -0.229) 5.197 11.990 ( -0.229 -0.132 -0.355) 0.443 12.972 ( 10.241 5.913 2.585) 12.105 13.126 ( 9.605 5.545 -3.692) 11.689 15.561 ( -13.340 -7.702 4.351) 16.006 15.751 ( -13.005 -7.509 -3.342) 15.385 ======================= Grid point 352 (47/111) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 0.000 0.000 3.487) 3.487 2.957 ( 0.000 0.000 -3.491) 3.491 3.031 ( 0.000 0.000 0.488) 0.488 3.056 ( 0.000 0.000 -0.490) 0.490 4.824 ( 0.000 0.000 4.250) 4.250 5.057 ( 0.000 0.000 -5.254) 5.254 5.526 ( 0.000 0.000 0.242) 0.242 5.538 ( 0.000 0.000 -0.238) 0.238 6.310 ( 0.000 0.000 3.298) 3.298 6.436 ( 0.000 0.000 -1.955) 1.955 8.439 ( 0.000 0.000 9.326) 9.326 8.901 ( 0.000 0.000 -9.201) 9.201 9.538 ( 0.000 0.000 0.945) 0.945 9.598 ( 0.000 0.000 -1.672) 1.672 9.762 ( -0.000 -0.000 1.718) 1.718 9.825 ( -0.000 -0.000 -0.991) 0.991 10.328 ( 0.000 0.000 2.948) 2.948 10.468 ( 0.000 0.000 -2.548) 2.548 11.965 ( 0.000 0.000 1.717) 1.717 12.050 ( 0.000 0.000 -1.659) 1.659 13.121 ( 0.000 0.000 2.225) 2.225 13.268 ( 0.000 0.000 -3.804) 3.804 15.388 ( 0.000 0.000 4.618) 4.618 15.585 ( 0.000 0.000 -3.366) 3.366 ======================= Grid point 363 (48/111) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 15.133 26.211 10.961) 32.190 1.485 ( 8.998 15.586 35.555) 39.851 2.056 ( 7.129 12.348 -14.567) 20.383 2.269 ( 21.309 36.908 15.078) 45.207 2.399 ( 11.615 20.118 -12.926) 26.585 2.945 ( 12.303 21.309 10.701) 26.832 3.282 ( 8.448 14.632 -4.860) 17.580 3.300 ( 8.993 15.577 -6.753) 19.213 3.908 ( 25.430 44.045 -4.293) 51.040 3.988 ( 18.491 32.028 -25.011) 44.646 5.399 ( -3.040 -5.266 15.329) 16.491 5.620 ( -1.682 -2.914 1.703) 3.771 7.561 ( 4.457 7.719 0.629) 8.935 7.592 ( 3.969 6.875 -0.636) 7.964 10.022 ( 41.317 71.562 29.141) 87.621 10.627 ( -4.970 -8.609 0.642) 9.961 10.636 ( -4.264 -7.385 -0.487) 8.542 10.736 ( -1.223 -2.119 0.418) 2.482 10.755 ( -1.412 -2.446 -0.398) 2.852 12.259 ( 19.706 34.132 -74.095) 83.925 15.155 ( -9.712 -16.821 14.928) 24.497 15.506 ( 1.549 2.683 -4.273) 5.278 16.643 ( -17.243 -29.867 3.088) 34.625 16.887 ( -3.263 -5.651 -8.966) 11.089 ======================= Grid point 364 (49/111) ======================= q-point: ( 0.11 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 12.918 14.626 25.519) 32.125 1.930 ( 13.784 18.439 6.514) 23.926 2.282 ( 6.423 9.955 -7.730) 14.146 2.774 ( 12.246 12.568 -13.740) 22.287 2.954 ( 22.455 25.108 7.091) 34.422 3.442 ( 4.862 5.628 -9.964) 12.434 3.461 ( 17.505 22.890 3.111) 28.984 3.657 ( 14.554 19.935 -3.232) 24.893 4.907 ( 34.376 38.953 -7.010) 52.423 4.945 ( 40.081 43.892 -4.451) 59.605 5.435 ( 9.457 10.560 11.502) 18.255 5.628 ( 3.378 3.623 0.145) 4.956 7.754 ( 7.161 10.583 0.249) 12.781 7.766 ( 6.636 9.381 -0.235) 11.493 10.412 ( -7.796 -10.458 0.680) 13.062 10.446 ( -7.465 -10.301 -0.669) 12.740 10.689 ( -2.210 -1.061 0.227) 2.462 10.700 ( -2.464 -1.732 -0.226) 3.020 11.169 ( 28.414 32.570 23.365) 49.133 12.612 ( 4.270 4.698 -38.832) 39.348 14.702 ( -19.174 -21.848 19.733) 35.133 15.445 ( -12.085 -13.014 -17.229) 24.743 16.131 ( -8.794 -10.067 17.610) 22.109 16.840 ( 0.289 -2.121 -15.244) 15.394 ======================= Grid point 365 (50/111) ======================= q-point: ( 0.17 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 13.210 12.257 16.425) 24.383 2.289 ( 10.242 13.491 3.692) 17.336 2.478 ( 5.323 9.684 -3.850) 11.702 3.030 ( 6.589 5.252 -19.950) 21.657 3.531 ( 18.848 16.867 2.452) 25.412 3.572 ( 9.258 6.572 3.275) 11.816 4.040 ( 18.809 24.973 2.143) 31.337 4.136 ( 16.045 22.130 -1.703) 27.387 5.469 ( 13.427 12.284 2.144) 18.324 5.650 ( 8.677 8.035 -5.111) 12.883 6.198 ( 41.874 38.451 2.284) 56.896 6.240 ( 41.222 37.655 0.531) 55.834 7.994 ( 7.620 11.587 0.156) 13.869 8.001 ( 7.801 12.949 -0.131) 15.118 10.169 ( -7.233 -11.310 0.531) 13.436 10.194 ( -8.182 -12.452 -0.443) 14.906 10.645 ( -3.003 0.307 0.033) 3.019 10.646 ( -2.637 1.221 -0.036) 2.906 11.663 ( 8.619 8.495 15.947) 20.019 12.615 ( -2.742 -3.310 -25.261) 25.624 14.118 ( -22.992 -21.522 18.627) 36.590 14.826 ( -29.472 -25.388 -13.958) 41.328 16.160 ( 6.602 3.804 14.770) 16.620 16.807 ( -0.743 -5.154 -12.456) 13.501 ======================= Grid point 366 (51/111) ======================= q-point: ( 0.22 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 10.215 8.304 10.223) 16.667 2.561 ( 7.530 11.358 1.979) 13.771 2.657 ( 4.268 9.840 -1.937) 10.899 3.102 ( -0.099 -0.409 -16.597) 16.603 3.811 ( 12.810 8.192 9.064) 17.702 4.022 ( 18.187 13.019 -1.881) 22.446 4.571 ( 14.993 23.310 0.917) 27.731 4.612 ( 13.637 21.889 -0.742) 25.800 5.850 ( 16.126 13.165 0.287) 20.820 5.891 ( 11.159 9.159 -1.001) 14.471 7.240 ( 35.553 31.186 0.239) 47.293 7.248 ( 34.026 30.343 0.110) 45.590 8.248 ( 7.697 13.375 0.410) 15.437 8.268 ( 7.527 14.661 -0.394) 16.486 9.967 ( -2.134 -11.964 0.279) 12.156 9.981 ( -0.572 -10.636 -0.271) 10.654 10.607 ( -3.784 3.770 0.349) 5.352 10.625 ( -3.279 4.496 -0.360) 5.576 11.739 ( -1.442 -0.851 12.133) 12.248 12.494 ( -5.507 -5.972 -21.746) 23.214 13.523 ( -22.343 -18.812 17.211) 33.902 14.081 ( -28.927 -21.596 -8.892) 37.178 16.272 ( 3.398 -1.384 9.053) 9.768 16.700 ( -3.702 -9.082 -8.258) 12.821 ======================= Grid point 367 (52/111) ======================= q-point: ( 0.28 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( 6.090 4.297 5.909) 9.512 2.776 ( 5.121 10.378 0.832) 11.603 2.817 ( 2.966 9.881 -0.791) 10.347 3.054 ( -2.909 -2.467 -9.163) 9.925 4.133 ( 14.549 8.260 7.620) 18.384 4.417 ( 15.254 9.026 -4.469) 18.279 5.006 ( 9.816 21.752 0.366) 23.867 5.022 ( 9.423 20.993 -0.301) 23.013 6.183 ( 11.584 9.467 1.503) 15.036 6.253 ( 14.510 11.612 -1.239) 18.626 7.883 ( 12.763 16.610 1.622) 21.010 7.961 ( 18.207 18.672 -1.478) 26.121 8.523 ( 8.305 14.825 0.564) 17.002 8.551 ( 8.127 15.959 -0.583) 17.918 9.958 ( 13.143 -8.032 0.699) 15.419 9.992 ( 12.882 -8.527 -0.625) 15.461 10.593 ( -5.231 9.680 0.525) 11.016 10.622 ( -4.917 9.616 -0.647) 10.819 11.673 ( -2.263 -2.728 9.820) 10.440 12.312 ( -7.722 -8.214 -19.878) 22.852 13.030 ( -15.297 -12.953 15.203) 25.157 13.452 ( -22.276 -15.418 -5.827) 27.711 16.226 ( -3.447 -7.920 5.697) 10.347 16.499 ( -7.412 -12.398 -5.260) 15.373 ======================= Grid point 368 (53/111) ======================= q-point: ( 0.33 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 2.434 1.400 3.042) 4.140 2.939 ( 2.427 8.532 -0.310) 8.876 2.949 ( 1.291 9.455 -0.109) 9.543 2.981 ( -2.236 -1.185 -3.869) 4.623 4.444 ( 12.704 6.286 5.957) 15.375 4.719 ( 11.681 5.339 -5.270) 13.882 5.337 ( 4.483 20.764 0.191) 21.243 5.347 ( 4.618 20.527 -0.210) 21.041 6.406 ( 4.238 5.282 2.745) 7.307 6.520 ( 4.984 6.075 -1.868) 8.076 8.102 ( 3.136 8.763 4.114) 10.176 8.303 ( 9.541 10.076 -3.941) 14.425 8.826 ( 9.720 15.422 0.715) 18.244 8.864 ( 9.788 16.289 -0.783) 19.019 10.126 ( 11.527 -11.129 0.301) 16.025 10.129 ( 9.567 -11.236 0.183) 14.758 10.643 ( -4.257 15.884 0.400) 16.449 10.663 ( -5.559 16.283 -0.427) 17.211 11.671 ( 5.821 -0.839 6.404) 8.695 12.090 ( -6.298 -9.143 -11.841) 16.232 12.788 ( -2.609 -4.845 8.216) 9.888 13.053 ( -9.685 -7.732 -3.963) 13.011 16.008 ( -9.739 -12.409 4.243) 16.335 16.207 ( -10.951 -14.454 -3.744) 18.517 ======================= Grid point 369 (54/111) ======================= q-point: ( 0.39 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( -0.785 -0.571 2.435) 2.622 2.942 ( 0.243 -0.896 -2.933) 3.076 3.045 ( -0.688 8.736 0.265) 8.767 3.057 ( 0.077 8.552 -0.132) 8.554 4.675 ( 8.541 3.340 4.751) 10.329 4.920 ( 7.638 1.844 -5.158) 9.399 5.571 ( -0.991 20.652 0.247) 20.677 5.585 ( -0.813 20.935 -0.303) 20.953 6.417 ( -4.483 -0.368 3.061) 5.441 6.540 ( -4.387 -0.344 -1.982) 4.826 8.270 ( 6.546 8.750 6.549) 12.740 8.585 ( 12.887 8.616 -6.053) 16.642 9.153 ( 11.130 14.100 0.906) 17.986 9.202 ( 11.504 14.697 -1.035) 18.692 10.051 ( -4.190 -10.522 0.642) 11.343 10.085 ( -1.779 -11.802 -0.629) 11.952 10.647 ( -12.201 10.414 0.947) 16.069 10.681 ( -10.211 12.716 -0.331) 16.311 11.844 ( 11.746 -0.086 1.706) 11.870 11.964 ( 0.106 -6.755 -3.180) 7.467 12.832 ( 9.131 1.013 3.312) 9.766 12.999 ( 7.083 -0.071 -3.496) 7.899 15.681 ( -12.287 -13.253 4.020) 18.514 15.861 ( -11.869 -14.030 -3.268) 18.665 ======================= Grid point 370 (55/111) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.786 ( -0.667 -0.459 3.150) 3.253 2.946 ( 0.745 -0.689 -3.298) 3.450 3.096 ( -2.913 7.651 0.407) 8.197 3.114 ( -2.466 7.230 -0.300) 7.645 4.796 ( 3.429 0.203 4.097) 5.346 5.018 ( 3.520 -1.196 -4.934) 6.178 5.705 ( -7.626 20.708 0.339) 22.071 5.723 ( -7.758 21.237 -0.420) 22.613 6.322 ( -3.043 -1.962 3.146) 4.797 6.444 ( -2.859 -2.384 -1.916) 4.186 8.442 ( 2.941 5.946 8.394) 10.698 8.851 ( 7.772 4.253 -7.963) 11.912 9.461 ( 10.110 8.613 1.118) 13.328 9.523 ( 10.508 9.334 -1.403) 14.125 9.835 ( -8.773 -6.910 1.067) 11.218 9.890 ( -7.816 -7.776 -1.111) 11.081 10.505 ( -13.200 11.185 2.256) 17.448 10.609 ( -9.859 11.125 -1.829) 14.977 11.923 ( 1.928 -5.530 1.170) 5.972 11.982 ( 5.958 -3.641 -1.190) 7.083 13.029 ( 9.478 -0.846 2.293) 9.787 13.175 ( 9.298 -1.360 -3.653) 10.082 15.399 ( -5.608 -8.149 4.324) 10.795 15.586 ( -4.847 -8.719 -3.258) 10.494 ======================= Grid point 382 (56/111) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 9.185 15.909 17.510) 25.378 2.272 ( 9.194 15.924 3.972) 18.812 2.489 ( 6.204 10.745 -4.353) 13.149 2.992 ( 5.026 8.706 -18.620) 21.160 3.443 ( 13.792 23.889 2.675) 27.714 3.529 ( 3.568 6.179 1.035) 7.210 4.012 ( 16.947 29.353 2.444) 33.982 4.118 ( 14.785 25.608 -1.802) 29.624 5.413 ( 9.096 15.755 1.907) 18.292 5.611 ( 7.220 12.506 -6.546) 15.855 6.026 ( 26.761 46.351 3.369) 53.628 6.064 ( 27.778 48.113 1.173) 55.569 7.991 ( 7.572 13.114 0.311) 15.146 8.005 ( 8.341 14.446 -0.260) 16.683 10.173 ( -7.691 -13.322 0.565) 15.393 10.199 ( -8.277 -14.336 -0.502) 16.562 10.675 ( -0.365 -0.633 0.082) 0.735 10.679 ( 0.111 0.192 -0.072) 0.233 11.626 ( 7.890 13.666 16.698) 22.974 12.620 ( -1.846 -3.197 -26.229) 26.487 14.211 ( -15.609 -27.036 19.247) 36.674 14.960 ( -18.553 -32.135 -15.445) 40.192 16.119 ( 2.842 4.923 15.531) 16.539 16.779 ( -2.564 -4.441 -12.725) 13.719 ======================= Grid point 383 (57/111) ======================= q-point: ( 0.17 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 8.700 11.309 11.518) 18.337 2.561 ( 7.632 13.910 2.569) 16.073 2.698 ( 4.850 12.195 -2.756) 13.410 3.093 ( 1.143 1.005 -18.097) 18.161 3.708 ( 8.633 9.068 8.978) 15.407 3.886 ( 14.304 17.040 -1.250) 22.283 4.582 ( 15.407 28.863 1.171) 32.739 4.630 ( 13.986 26.832 -0.755) 30.267 5.747 ( 12.453 16.039 0.863) 20.324 5.824 ( 7.944 10.350 -2.131) 13.220 7.014 ( 32.088 42.698 0.876) 53.418 7.041 ( 31.029 41.947 -0.226) 52.177 8.268 ( 7.838 15.732 0.752) 17.593 8.305 ( 7.983 17.120 -0.692) 18.903 9.905 ( -7.357 -16.205 0.116) 17.797 9.910 ( -6.103 -14.596 -0.056) 15.820 10.683 ( -0.287 3.756 0.402) 3.788 10.702 ( 0.028 4.446 -0.338) 4.459 11.749 ( 0.035 0.581 12.318) 12.332 12.513 ( -4.366 -6.911 -21.636) 23.129 13.663 ( -18.256 -24.023 18.201) 35.237 14.292 ( -23.123 -27.869 -10.668) 37.751 16.204 ( 2.567 -0.073 9.714) 10.048 16.656 ( -3.541 -9.905 -8.697) 13.648 ======================= Grid point 384 (58/111) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( 6.095 6.294 7.151) 11.309 2.810 ( 5.497 13.604 1.660) 14.766 2.892 ( 2.837 13.579 -1.713) 13.977 3.072 ( -1.987 -2.513 -11.207) 11.656 3.984 ( 12.346 9.226 8.327) 17.518 4.265 ( 13.578 11.401 -4.123) 18.203 5.091 ( 10.855 28.421 0.426) 30.426 5.105 ( 10.231 27.019 -0.159) 28.892 6.098 ( 10.658 12.183 0.657) 16.200 6.140 ( 14.054 15.708 -0.972) 21.100 7.850 ( 18.523 30.421 0.429) 35.619 7.866 ( 21.824 31.430 -0.198) 38.264 8.561 ( 7.151 17.567 0.948) 18.991 8.608 ( 6.839 18.814 -0.928) 20.040 9.693 ( 3.279 -15.114 0.703) 15.482 9.727 ( 3.561 -14.596 -0.649) 15.038 10.743 ( -0.561 10.078 0.540) 10.108 10.769 ( -0.423 9.984 -0.440) 10.003 11.695 ( -3.443 -3.287 9.771) 10.869 12.341 ( -6.254 -9.705 -20.345) 23.393 13.147 ( -16.122 -18.704 17.309) 30.155 13.661 ( -21.871 -20.640 -7.561) 31.008 16.177 ( -1.241 -8.219 5.940) 10.216 16.461 ( -5.062 -14.725 -5.500) 16.513 ======================= Grid point 385 (59/111) ======================= q-point: ( 0.28 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 3.334 2.639 3.840) 5.729 2.989 ( -1.807 -0.005 -4.747) 5.079 3.022 ( 1.849 10.778 0.039) 10.935 3.062 ( 0.438 14.008 -0.830) 14.040 4.286 ( 12.896 7.013 6.516) 16.061 4.572 ( 11.821 6.493 -5.234) 14.467 5.507 ( 5.601 27.214 0.012) 27.785 5.508 ( 5.594 27.164 0.009) 27.734 6.385 ( 7.674 11.369 2.449) 13.934 6.494 ( 8.967 13.168 -1.936) 16.049 8.211 ( -1.103 16.722 2.216) 16.904 8.317 ( 4.332 17.335 -2.055) 17.986 8.859 ( 6.997 18.165 1.012) 19.492 8.912 ( 6.550 19.287 -1.078) 20.397 9.763 ( 17.221 -10.716 0.576) 20.291 9.784 ( 16.299 -11.357 -0.265) 19.867 10.864 ( -1.308 17.220 0.403) 17.275 10.890 ( -0.875 16.653 -0.563) 16.685 11.607 ( -1.497 -3.935 7.484) 8.587 12.102 ( -8.004 -13.154 -15.151) 21.602 12.794 ( -7.030 -10.820 12.407) 17.901 13.168 ( -15.181 -13.295 -5.400) 20.890 16.003 ( -5.821 -14.308 4.038) 15.966 16.195 ( -7.139 -17.888 -3.687) 19.610 ======================= Grid point 386 (60/111) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 0.449 0.260 2.047) 2.112 2.932 ( -0.922 -2.152 -2.891) 3.720 3.170 ( -0.473 13.362 0.559) 13.382 3.191 ( -1.926 14.189 -0.273) 14.322 4.544 ( 10.635 3.746 5.014) 12.339 4.793 ( 9.066 2.108 -5.086) 10.607 5.826 ( 1.030 26.157 0.123) 26.178 5.833 ( 1.788 26.499 -0.189) 26.560 6.525 ( -3.727 8.561 2.979) 9.801 6.650 ( -4.016 8.616 -2.116) 9.739 8.312 ( -0.216 12.489 4.119) 13.152 8.508 ( 5.741 10.724 -3.739) 12.725 9.153 ( 7.246 16.351 1.056) 17.916 9.209 ( 6.959 17.324 -1.172) 18.706 9.909 ( 9.217 -10.305 0.204) 13.827 9.919 ( 8.622 -9.767 -0.082) 13.029 10.986 ( -8.301 19.411 0.633) 21.121 11.016 ( -8.055 19.379 -0.556) 20.994 11.622 ( 9.357 -4.603 3.995) 11.167 11.872 ( -1.740 -12.947 -6.392) 14.544 12.699 ( 4.304 -4.397 5.313) 8.129 12.918 ( -1.735 -6.338 -3.869) 7.626 15.715 ( -9.153 -16.652 3.449) 19.313 15.875 ( -8.727 -18.590 -2.984) 20.752 ======================= Grid point 387 (61/111) ======================= q-point: ( 0.39 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( -1.080 -0.649 2.348) 2.664 2.921 ( 1.012 -1.225 -2.698) 3.131 3.264 ( -3.803 12.941 0.296) 13.491 3.273 ( -4.259 13.036 -0.046) 13.714 4.712 ( 6.546 0.381 3.944) 7.652 4.923 ( 5.807 -1.516 -4.571) 7.544 6.068 ( -1.598 24.518 0.655) 24.579 6.097 ( -1.656 27.089 -0.570) 27.146 6.447 ( -13.216 7.776 2.613) 15.555 6.555 ( -13.054 5.039 -1.809) 14.109 8.468 ( 3.144 10.993 6.007) 12.916 8.750 ( 9.844 8.075 -5.238) 13.768 9.413 ( 6.671 10.819 1.239) 12.771 9.478 ( 6.917 11.961 -1.350) 13.883 9.867 ( -2.679 -7.779 -0.084) 8.227 9.883 ( -0.522 -8.240 -0.589) 8.278 10.937 ( -17.490 19.444 1.159) 26.178 10.983 ( -15.212 18.156 -0.659) 23.696 11.772 ( 11.490 -7.542 0.093) 13.745 11.788 ( 4.646 -11.063 -0.407) 12.005 12.820 ( 11.674 -2.694 2.616) 12.263 12.968 ( 10.462 -3.581 -3.351) 11.554 15.405 ( -7.551 -13.902 3.550) 16.214 15.565 ( -6.314 -15.397 -2.883) 16.890 ======================= Grid point 388 (62/111) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( -0.005 0.008 2.789) 2.789 2.925 ( 0.814 -1.410 -2.998) 3.412 3.295 ( -6.981 12.092 0.212) 13.964 3.301 ( -6.513 11.281 0.019) 13.026 4.771 ( 1.580 -2.737 3.537) 4.744 4.965 ( 2.375 -4.114 -4.318) 6.420 6.255 ( -18.949 32.821 0.356) 37.900 6.266 ( -8.678 15.030 0.536) 17.363 6.301 ( -9.941 17.218 1.648) 19.950 6.395 ( 0.940 -1.628 -1.605) 2.472 8.562 ( -3.549 6.146 7.034) 9.992 8.900 ( -0.470 0.815 -6.394) 6.463 9.547 ( -0.320 0.554 1.588) 1.712 9.628 ( -0.796 1.378 -1.670) 2.307 9.768 ( 0.196 -0.340 0.362) 0.534 9.804 ( 0.688 -1.191 -1.019) 1.712 10.868 ( -14.121 24.458 1.335) 28.273 10.930 ( -12.009 20.800 -1.142) 24.045 11.766 ( 6.028 -10.441 1.641) 12.167 11.839 ( 6.331 -10.965 -1.272) 12.725 12.931 ( 5.008 -8.673 2.193) 10.252 13.067 ( 5.267 -9.123 -3.303) 11.040 15.257 ( 3.495 -6.054 3.720) 7.918 15.421 ( 4.528 -7.843 -2.922) 9.516 ======================= Grid point 402 (63/111) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 4.587 7.945 7.636) 11.936 2.833 ( 7.816 13.538 2.140) 15.778 2.944 ( 7.130 12.349 -2.277) 14.441 3.075 ( -1.456 -2.522 -12.056) 12.403 3.919 ( 6.944 12.027 8.742) 16.410 4.202 ( 8.548 14.806 -4.031) 17.565 5.146 ( 15.950 27.627 0.451) 31.904 5.158 ( 14.989 25.961 -0.059) 29.977 6.066 ( 8.159 14.132 0.281) 16.321 6.095 ( 10.935 18.939 -0.885) 21.887 7.834 ( 22.538 39.038 0.304) 45.078 7.843 ( 21.790 37.741 -0.040) 43.580 8.591 ( 9.518 16.485 1.159) 19.071 8.648 ( 9.874 17.102 -1.097) 19.778 9.585 ( -8.639 -14.964 0.697) 17.292 9.619 ( -8.067 -13.972 -0.650) 16.146 10.799 ( 4.706 8.150 0.623) 9.432 10.823 ( 4.494 7.785 -0.263) 8.993 11.711 ( -2.134 -3.696 9.370) 10.297 12.345 ( -5.892 -10.205 -20.141) 23.334 13.195 ( -13.054 -22.611 18.147) 31.796 13.753 ( -15.167 -26.270 -8.456) 31.491 16.141 ( -3.694 -6.398 5.931) 9.473 16.424 ( -7.740 -13.407 -5.466) 16.417 ======================= Grid point 403 (64/111) ======================= q-point: ( 0.22 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 2.979 3.815 4.446) 6.572 3.006 ( -2.418 -3.433 -6.577) 7.803 3.090 ( 5.631 14.179 1.693) 15.349 3.175 ( 4.126 14.432 -1.653) 15.101 4.167 ( 9.394 9.087 7.102) 14.875 4.467 ( 8.659 8.885 -5.331) 13.503 5.630 ( 10.439 24.872 0.274) 26.975 5.643 ( 10.498 25.809 -0.203) 27.863 6.372 ( 9.712 16.211 2.213) 19.027 6.478 ( 11.313 18.777 -2.018) 22.014 8.428 ( 4.646 27.678 0.826) 28.078 8.465 ( 8.082 28.767 -0.654) 29.888 8.907 ( 8.302 16.576 1.271) 18.582 8.969 ( 8.553 16.617 -1.216) 18.729 9.403 ( 7.103 -13.021 0.611) 14.845 9.431 ( 6.074 -14.449 -0.509) 15.682 10.999 ( 4.360 14.428 0.440) 15.079 11.006 ( 4.907 14.330 0.447) 15.154 11.628 ( -3.389 -2.683 6.182) 7.543 12.103 ( -8.185 -14.486 -16.350) 23.327 12.807 ( -9.361 -15.288 15.576) 23.748 13.275 ( -14.420 -18.248 -6.856) 24.248 15.957 ( -5.960 -13.632 3.730) 15.338 16.136 ( -7.772 -17.833 -3.437) 19.754 ======================= Grid point 404 (65/111) ======================= q-point: ( 0.28 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( 1.340 1.310 2.110) 2.822 2.930 ( -1.969 -3.237 -3.166) 4.937 3.305 ( 2.141 15.195 1.342) 15.403 3.363 ( 0.286 15.832 -1.021) 15.868 4.403 ( 9.884 4.770 5.480) 12.267 4.669 ( 7.908 3.279 -5.264) 10.050 5.994 ( 5.807 19.470 0.004) 20.317 5.995 ( 5.290 18.831 -0.005) 19.560 6.687 ( 3.993 21.565 2.863) 22.118 6.815 ( 3.763 20.993 -2.297) 21.451 8.551 ( -10.256 17.922 2.032) 20.748 8.647 ( -6.916 16.239 -1.813) 17.743 9.198 ( 6.786 15.329 1.355) 16.818 9.268 ( 6.888 15.814 -1.430) 17.308 9.563 ( 18.835 -8.913 0.326) 20.840 9.575 ( 19.513 -9.265 -0.122) 21.601 11.216 ( 5.416 12.869 1.131) 14.008 11.258 ( 1.874 21.419 -0.273) 21.502 11.551 ( -5.004 1.360 2.985) 5.984 11.803 ( -7.525 -16.477 -7.969) 19.790 12.599 ( -0.575 -9.186 8.771) 12.714 12.924 ( -8.515 -11.563 -5.296) 15.305 15.683 ( -7.618 -17.366 2.776) 19.166 15.815 ( -7.590 -20.065 -2.497) 21.597 ======================= Grid point 405 (66/111) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( -0.942 -0.346 1.424) 1.742 2.892 ( 0.523 -1.882 -1.921) 2.739 3.458 ( -1.958 15.427 0.883) 15.576 3.493 ( -3.598 16.058 -0.522) 16.464 4.587 ( 8.240 0.536 4.063) 9.203 4.800 ( 6.379 -1.497 -4.515) 7.958 6.182 ( 2.449 7.246 1.150) 7.735 6.228 ( 3.982 9.979 -0.769) 10.771 6.899 ( -9.903 31.142 1.975) 32.738 6.990 ( -11.623 28.451 -1.674) 30.779 8.588 ( -3.521 15.095 3.204) 15.828 8.731 ( 2.001 11.977 -2.504) 12.399 9.431 ( 4.704 11.249 1.454) 12.279 9.507 ( 4.601 12.290 -1.609) 13.221 9.732 ( 9.385 -7.338 0.028) 11.913 9.748 ( 8.685 -7.616 -0.562) 11.565 11.398 ( -3.177 14.271 -0.134) 14.621 11.414 ( -10.444 21.663 -0.282) 24.051 11.490 ( 2.306 -4.905 1.809) 5.714 11.587 ( 1.275 -13.724 -1.974) 13.924 12.603 ( 8.712 -5.500 3.887) 11.012 12.790 ( 3.686 -6.871 -3.647) 8.608 15.380 ( -7.275 -16.435 2.527) 18.150 15.498 ( -6.107 -18.913 -2.208) 19.997 ======================= Grid point 406 (67/111) ======================= q-point: ( 0.39 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -0.727 -0.238 2.006) 2.147 2.893 ( 1.153 -1.600 -2.264) 3.002 3.540 ( -5.906 14.659 0.501) 15.812 3.556 ( -7.082 15.198 -0.150) 16.767 4.688 ( 4.758 -2.915 3.129) 6.397 4.860 ( 4.445 -4.817 -3.816) 7.584 6.243 ( 1.675 -0.608 2.122) 2.771 6.332 ( 2.942 -0.314 -1.507) 3.320 6.979 ( -20.415 38.836 0.877) 43.884 7.021 ( -21.748 38.087 -0.804) 43.866 8.688 ( -1.873 10.829 4.635) 11.927 8.902 ( 3.699 7.053 -3.821) 8.833 9.559 ( 0.665 4.517 1.754) 4.891 9.648 ( 1.077 5.505 -1.913) 5.926 9.750 ( 0.881 -4.094 -0.132) 4.190 9.767 ( 2.471 -3.754 -0.757) 4.557 11.381 ( -14.721 21.530 0.157) 26.082 11.393 ( -14.099 23.253 -0.053) 27.194 11.516 ( 5.611 -14.580 0.747) 15.641 11.553 ( 11.256 -14.871 -0.537) 18.658 12.719 ( 9.488 -7.334 2.470) 12.243 12.852 ( 8.721 -7.880 -2.858) 12.097 15.158 ( -1.449 -10.647 2.528) 11.038 15.275 ( 0.250 -13.558 -2.166) 13.732 ======================= Grid point 421 (68/111) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( 1.134 1.965 2.219) 3.174 2.932 ( -2.130 -3.690 -3.350) 5.420 3.366 ( 7.684 13.308 1.771) 15.469 3.448 ( 7.442 12.891 -1.528) 14.963 4.335 ( 4.489 7.776 5.846) 10.714 4.613 ( 3.411 5.909 -5.434) 8.722 6.036 ( 8.887 15.393 0.087) 17.774 6.039 ( 7.750 13.423 -0.044) 15.500 6.764 ( 13.541 23.454 2.726) 27.219 6.890 ( 13.147 22.772 -2.321) 26.397 8.893 ( 8.698 15.065 1.322) 17.446 8.961 ( 10.052 17.411 -1.485) 20.160 9.130 ( 1.083 1.876 0.476) 2.218 9.137 ( 0.906 1.568 0.276) 1.832 9.273 ( 3.892 6.742 1.322) 7.896 9.347 ( 6.060 10.496 -1.615) 12.227 11.204 ( 3.096 5.363 3.585) 7.155 11.345 ( 9.993 17.309 -1.348) 20.032 11.644 ( 3.281 5.683 0.218) 6.565 11.788 ( -9.259 -16.037 -7.842) 20.110 12.554 ( -5.905 -10.228 11.101) 16.208 12.947 ( -8.561 -14.828 -6.227) 18.219 15.658 ( -9.291 -16.092 2.439) 18.741 15.774 ( -10.623 -18.399 -2.207) 21.359 ======================= Grid point 422 (69/111) ======================= q-point: ( 0.28 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( -0.077 0.549 0.752) 0.934 2.870 ( -0.856 -2.756 -1.329) 3.177 3.602 ( 3.478 14.611 1.549) 15.099 3.671 ( 2.217 15.021 -1.216) 15.232 4.469 ( 5.625 1.854 4.509) 7.444 4.700 ( 3.485 -0.136 -4.772) 5.910 6.193 ( 1.859 3.504 1.065) 4.107 6.237 ( 3.209 5.514 -0.709) 6.419 7.243 ( 8.151 32.306 2.017) 33.380 7.340 ( 7.039 30.636 -1.848) 31.489 8.913 ( -14.334 18.099 1.435) 23.133 8.966 ( -12.601 16.171 -0.653) 20.511 9.378 ( 20.389 -5.551 0.046) 21.131 9.393 ( 18.197 -3.225 -0.397) 18.485 9.481 ( 7.713 7.161 1.499) 10.631 9.566 ( 5.465 10.541 -1.875) 12.021 11.223 ( 2.933 -8.051 2.853) 9.031 11.409 ( -4.804 -16.959 -4.835) 18.278 11.731 ( 1.473 20.075 0.947) 20.151 11.798 ( -2.750 17.678 -1.060) 17.922 12.427 ( 2.824 -8.158 6.792) 10.984 12.710 ( -3.769 -10.005 -4.936) 11.776 15.345 ( -7.989 -16.206 1.708) 18.149 15.426 ( -8.111 -18.757 -1.536) 20.493 ======================= Grid point 423 (70/111) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -1.303 -0.296 0.971) 1.652 2.857 ( 1.105 -1.599 -1.263) 2.318 3.764 ( -2.033 15.259 1.181) 15.439 3.811 ( -3.816 15.934 -0.722) 16.401 4.562 ( 5.804 -3.151 3.145) 7.315 4.734 ( 3.774 -5.176 -3.769) 7.432 6.215 ( 0.440 -1.335 1.701) 2.207 6.288 ( 1.280 -1.104 -1.257) 2.107 7.620 ( -6.315 38.647 1.270) 39.180 7.682 ( -7.845 38.192 -1.213) 39.008 8.877 ( -7.931 12.933 2.309) 15.346 8.974 ( -3.501 11.867 -1.471) 12.460 9.583 ( 7.117 -0.149 0.096) 7.119 9.602 ( 10.076 -4.157 -1.012) 10.946 9.637 ( 5.080 2.058 1.432) 5.665 9.720 ( 1.328 8.179 -1.685) 8.456 11.193 ( 7.320 -18.360 0.393) 19.769 11.197 ( 5.211 -19.919 0.434) 20.594 11.814 ( -12.178 17.389 0.602) 21.238 11.888 ( -10.136 21.582 -2.169) 23.942 12.487 ( 9.776 -5.842 3.820) 12.012 12.649 ( 5.754 -7.024 -2.830) 9.511 15.094 ( -4.182 -12.054 1.203) 12.815 15.152 ( -3.185 -15.652 -1.117) 16.012 ======================= Grid point 424 (71/111) ======================= q-point: ( 0.39 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( -0.201 0.348 1.348) 1.406 2.860 ( 0.981 -1.698 -1.542) 2.495 3.825 ( -7.908 13.697 0.907) 15.842 3.856 ( -8.525 14.766 -0.368) 17.054 4.598 ( 3.524 -6.105 2.427) 7.455 4.738 ( 4.220 -7.309 -3.187) 9.021 6.208 ( 1.179 -2.043 1.851) 2.998 6.289 ( 1.568 -2.715 -1.405) 3.436 7.760 ( -21.720 37.620 0.893) 43.449 7.805 ( -22.116 38.306 -0.889) 44.241 8.877 ( -4.747 8.223 3.007) 9.960 9.018 ( -2.753 4.768 -2.493) 6.044 9.646 ( -2.445 4.235 0.772) 4.951 9.647 ( 3.371 -5.839 -0.344) 6.751 9.702 ( 1.483 -2.568 0.224) 2.974 9.770 ( -3.732 6.465 -1.588) 7.632 11.126 ( 12.289 -21.286 1.915) 24.653 11.186 ( 12.206 -21.142 -0.588) 24.420 11.783 ( -10.570 18.308 1.185) 21.173 11.892 ( -12.817 22.199 -3.279) 25.842 12.554 ( 4.967 -8.602 3.264) 10.456 12.683 ( 4.908 -8.500 -2.076) 10.032 14.994 ( 3.489 -6.043 0.973) 7.045 15.041 ( 5.694 -9.862 -0.934) 11.426 ======================= Grid point 441 (72/111) ======================= q-point: ( 0.28 0.28 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 342 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.824 ( -0.897 -1.553 -0.109) 1.797 2.827 ( -0.035 -0.060 -0.196) 0.208 3.867 ( 6.813 11.800 1.676) 13.728 3.941 ( 6.848 11.860 -1.322) 13.759 4.479 ( -0.375 -0.649 3.543) 3.622 4.667 ( -1.744 -3.021 -4.002) 5.309 6.204 ( -0.698 -1.209 1.543) 2.080 6.271 ( -0.416 -0.720 -1.159) 1.426 7.870 ( 17.045 29.522 1.479) 34.122 7.944 ( 16.623 28.792 -1.463) 33.278 9.140 ( -0.651 -1.128 2.492) 2.812 9.272 ( -0.691 -1.197 -2.781) 3.105 9.277 ( 4.916 8.515 1.830) 10.001 9.369 ( 5.607 9.711 -1.854) 11.365 9.652 ( 4.882 8.456 2.139) 9.995 9.760 ( 5.212 9.027 -2.228) 10.659 11.014 ( -6.967 -12.068 0.981) 13.969 11.045 ( -10.556 -18.284 -0.058) 21.112 12.072 ( 5.968 10.337 -2.623) 12.221 12.093 ( 5.305 9.189 -1.909) 10.781 12.323 ( 0.580 1.005 7.259) 7.351 12.550 ( -3.007 -5.208 -3.261) 6.841 15.069 ( -6.497 -11.254 0.590) 13.008 15.097 ( -8.050 -13.943 -0.549) 16.109 ======================= Grid point 442 (73/111) ======================= q-point: ( 0.33 0.28 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 648 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( -0.829 0.170 0.501) 0.983 2.829 ( 0.783 -1.244 -0.659) 1.611 4.048 ( -0.990 13.285 1.662) 13.425 4.111 ( -2.968 14.125 -0.875) 14.460 4.463 ( 3.456 -6.834 2.234) 7.978 4.598 ( 1.378 -8.441 -3.158) 9.117 6.178 ( -0.040 -1.788 1.568) 2.378 6.248 ( 0.137 -2.093 -1.255) 2.444 8.339 ( -0.994 32.494 1.228) 32.532 8.403 ( -1.709 33.066 -1.331) 33.137 9.024 ( -7.414 0.105 2.042) 7.691 9.126 ( -7.890 0.737 -1.930) 8.156 9.476 ( 8.791 -5.170 1.164) 10.265 9.556 ( 7.046 -1.453 -1.896) 7.440 9.819 ( -0.106 14.345 2.074) 14.495 9.927 ( -0.405 14.020 -2.437) 14.236 10.739 ( 2.186 -24.607 2.398) 24.820 10.795 ( 3.861 -22.590 -0.083) 22.918 12.079 ( -7.696 9.080 0.165) 11.904 12.195 ( -2.470 6.152 -5.700) 8.743 12.429 ( 3.141 2.552 5.005) 6.437 12.537 ( 4.852 -3.775 -0.657) 6.183 14.901 ( -0.845 -9.254 0.301) 9.297 14.916 ( -1.196 -5.883 -0.317) 6.012 ======================= Grid point 460 (74/111) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( -0.373 -0.645 -0.053) 0.747 2.809 ( 0.373 0.645 -0.053) 0.747 4.256 ( -0.000 -0.000 3.752) 3.752 4.319 ( -0.347 -0.602 0.019) 0.695 4.319 ( 0.347 0.602 0.019) 0.695 4.447 ( -0.000 -0.000 -3.902) 3.902 6.159 ( -0.000 -0.000 1.456) 1.456 6.225 ( -0.000 -0.000 -1.214) 1.214 8.841 ( -7.740 -13.406 0.898) 15.506 8.841 ( 7.740 13.406 0.898) 15.506 8.940 ( -8.549 -14.808 -1.167) 17.139 8.940 ( 8.549 14.808 -1.167) 17.139 9.428 ( -0.000 -0.000 2.237) 2.237 9.540 ( -0.000 -0.000 -2.270) 2.270 10.162 ( -5.325 -9.224 -2.338) 10.904 10.162 ( 5.325 9.224 -2.338) 10.904 10.383 ( -4.617 -7.997 3.368) 9.829 10.383 ( 4.617 7.997 3.368) 9.829 12.189 ( -1.570 -2.720 -2.393) 3.948 12.189 ( 1.570 2.720 -2.393) 3.948 12.500 ( -0.518 -0.898 1.640) 1.940 12.500 ( 0.518 0.898 1.640) 1.940 14.806 ( -0.000 -0.000 1.081) 1.081 14.859 ( -0.000 -0.000 -1.040) 1.040 ======================= Grid point 686 (75/111) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 0.000 -28.182) 28.182 1.159 ( -0.000 0.000 -28.182) 28.182 1.159 ( 0.000 0.000 28.182) 28.182 1.159 ( 0.000 0.000 28.182) 28.182 2.599 ( 0.000 0.000 -63.407) 63.407 2.599 ( -0.000 0.000 63.407) 63.407 2.827 ( -0.000 0.000 -11.828) 11.828 2.827 ( -0.000 0.000 -11.828) 11.828 2.827 ( 0.000 0.000 11.828) 11.828 2.827 ( 0.000 0.000 11.828) 11.828 6.590 ( -0.000 0.000 -29.679) 29.679 6.590 ( -0.000 0.000 29.679) 29.679 7.432 ( 0.000 -0.000 -1.367) 1.367 7.432 ( 0.000 0.000 -1.367) 1.367 7.432 ( 0.000 0.000 1.367) 1.367 7.432 ( 0.000 0.000 1.367) 1.367 10.799 ( 0.000 -0.000 -0.696) 0.696 10.799 ( -0.000 0.000 -0.696) 0.696 10.799 ( 0.000 -0.000 0.696) 0.696 10.799 ( -0.000 -0.000 0.696) 0.696 15.407 ( -0.000 0.000 -2.409) 2.409 15.407 ( -0.000 0.000 2.409) 2.409 17.383 ( -0.000 0.000 -0.507) 0.507 17.383 ( 0.000 0.000 0.507) 0.507 ======================= Grid point 688 (76/111) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 18.115 10.459 -22.667) 30.844 1.402 ( 18.115 10.459 22.667) 30.844 1.644 ( 30.230 17.453 -20.329) 40.395 1.644 ( 30.230 17.453 20.329) 40.395 2.646 ( 5.468 3.157 -53.452) 53.824 2.646 ( 5.468 3.157 53.452) 53.824 2.928 ( 9.007 5.200 -11.018) 15.152 2.928 ( 9.007 5.200 11.018) 15.152 3.165 ( 29.852 17.235 -7.192) 35.213 3.165 ( 29.852 17.235 7.192) 35.213 5.821 ( -21.639 -12.493 -4.146) 25.328 5.821 ( -21.639 -12.493 4.146) 25.328 7.480 ( 4.151 2.396 -1.215) 4.944 7.480 ( 4.151 2.396 1.215) 4.944 9.462 ( 102.789 59.345 -57.981) 132.095 9.462 ( 102.789 59.345 57.981) 132.095 10.746 ( -4.480 -2.587 -0.095) 5.174 10.746 ( -4.480 -2.587 0.095) 5.174 10.779 ( -1.697 -0.980 -0.667) 2.070 10.779 ( -1.697 -0.980 0.667) 2.070 15.415 ( 0.122 0.071 -3.149) 3.152 15.415 ( 0.122 0.071 3.149) 3.152 17.099 ( -21.398 -12.354 -0.575) 24.715 17.099 ( -21.398 -12.354 0.575) 24.715 ======================= Grid point 690 (77/111) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 17.942 10.359 -14.417) 25.240 1.836 ( 17.942 10.359 14.417) 25.240 2.184 ( 16.151 9.325 -23.951) 30.355 2.184 ( 16.151 9.325 23.951) 30.355 2.900 ( 16.723 9.655 -28.313) 34.271 2.900 ( 16.723 9.655 28.313) 34.271 3.241 ( 18.197 10.506 -8.095) 22.517 3.241 ( 18.197 10.506 8.095) 22.517 4.125 ( 50.781 29.318 -2.356) 58.684 4.125 ( 50.781 29.318 2.356) 58.684 5.571 ( -3.140 -1.813 -5.303) 6.424 5.571 ( -3.140 -1.813 5.303) 6.424 7.616 ( 7.669 4.428 -0.813) 8.893 7.616 ( 7.669 4.428 0.813) 8.893 10.580 ( -7.995 -4.616 -0.932) 9.279 10.580 ( -7.995 -4.616 0.932) 9.279 10.726 ( -2.843 -1.641 -0.563) 3.330 10.726 ( -2.843 -1.641 0.563) 3.330 11.256 ( 51.106 29.506 -53.222) 79.467 11.256 ( 51.106 29.506 53.222) 79.467 15.331 ( -10.473 -6.046 -12.100) 17.107 15.331 ( -10.473 -6.046 12.100) 17.107 16.630 ( -14.943 -8.628 -11.154) 20.547 16.630 ( -14.943 -8.628 11.154) 20.547 ======================= Grid point 692 (78/111) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 13.002 7.507 -7.870) 16.951 2.187 ( 13.002 7.507 7.870) 16.951 2.466 ( 10.292 5.942 -26.029) 28.614 2.466 ( 10.292 5.942 26.029) 28.614 3.333 ( 19.590 11.310 -8.597) 24.199 3.333 ( 19.590 11.310 8.597) 24.199 3.722 ( 22.905 13.224 -4.371) 26.807 3.722 ( 22.905 13.224 4.371) 26.807 5.240 ( 36.452 21.046 -4.461) 42.327 5.240 ( 36.452 21.046 4.461) 42.327 5.713 ( 23.592 13.621 -2.351) 27.343 5.713 ( 23.592 13.621 2.351) 27.343 7.819 ( 9.859 5.692 -0.319) 11.388 7.819 ( 9.859 5.692 0.319) 11.388 10.361 ( -10.485 -6.054 -1.057) 12.153 10.361 ( -10.485 -6.054 1.057) 12.153 10.657 ( -3.026 -1.747 -0.326) 3.510 10.657 ( -3.026 -1.747 0.326) 3.510 11.966 ( 15.164 8.755 -33.395) 37.707 11.966 ( 15.164 8.755 33.395) 37.707 14.881 ( -27.002 -15.589 -19.708) 36.885 14.881 ( -27.002 -15.589 19.708) 36.885 16.496 ( 0.798 0.461 -20.431) 20.452 16.496 ( 0.798 0.461 20.431) 20.452 ======================= Grid point 694 (79/111) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 9.942 5.740 -3.933) 12.135 2.445 ( 9.942 5.740 3.933) 12.135 2.676 ( 7.998 4.618 -20.468) 22.455 2.676 ( 7.998 4.618 20.468) 22.455 3.755 ( 17.244 9.956 -2.145) 20.027 3.755 ( 17.244 9.956 2.145) 20.027 4.240 ( 21.849 12.614 -1.990) 25.307 4.240 ( 21.849 12.614 1.990) 25.307 5.674 ( 14.147 8.168 -3.522) 16.711 5.674 ( 14.147 8.168 3.522) 16.711 6.672 ( 46.218 26.684 -0.869) 53.375 6.672 ( 46.218 26.684 0.869) 53.375 8.056 ( 10.844 6.261 -0.092) 12.522 8.056 ( 10.844 6.261 0.092) 12.522 10.135 ( -8.350 -4.821 -0.364) 9.649 10.135 ( -8.350 -4.821 0.364) 9.649 10.593 ( -2.658 -1.534 -0.109) 3.071 10.593 ( -2.658 -1.534 0.109) 3.071 12.104 ( -0.524 -0.303 -23.346) 23.354 12.104 ( -0.524 -0.303 23.346) 23.354 14.214 ( -29.786 -17.197 -16.656) 38.215 14.214 ( -29.786 -17.197 16.656) 38.215 16.536 ( 0.868 0.501 -15.916) 15.948 16.536 ( 0.868 0.501 15.916) 15.948 ======================= Grid point 696 (80/111) ======================= q-point: ( 0.28 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( 8.060 4.653 -1.758) 9.471 2.649 ( 8.060 4.653 1.758) 9.471 2.817 ( 4.252 2.455 -13.476) 14.342 2.817 ( 4.252 2.455 13.476) 14.342 4.125 ( 15.416 8.900 -6.813) 19.060 4.125 ( 15.416 8.900 6.813) 19.060 4.697 ( 18.059 10.426 -0.852) 20.870 4.697 ( 18.059 10.426 0.852) 20.870 6.023 ( 15.924 9.193 -0.875) 18.408 6.023 ( 15.924 9.193 0.875) 18.408 7.572 ( 30.539 17.632 -0.990) 35.278 7.572 ( 30.539 17.632 0.990) 35.278 8.314 ( 11.862 6.849 -0.387) 13.703 8.314 ( 11.862 6.849 0.387) 13.703 10.047 ( 2.332 1.346 -0.885) 2.835 10.047 ( 2.332 1.346 0.885) 2.835 10.530 ( -3.134 -1.810 -0.711) 3.688 10.530 ( -3.134 -1.810 0.711) 3.688 12.023 ( -5.289 -3.054 -19.274) 20.219 12.023 ( -5.289 -3.054 19.274) 20.219 13.577 ( -25.289 -14.600 -12.451) 31.745 13.577 ( -25.289 -14.600 12.451) 31.745 16.493 ( -4.911 -2.835 -10.211) 11.680 16.493 ( -4.911 -2.835 10.211) 11.680 ======================= Grid point 698 (81/111) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( 6.377 3.682 -0.538) 7.383 2.813 ( 6.377 3.682 0.538) 7.383 2.875 ( 1.100 0.635 -7.422) 7.530 2.875 ( 1.100 0.635 7.422) 7.530 4.454 ( 13.240 7.644 -7.979) 17.245 4.454 ( 13.240 7.644 7.979) 17.245 5.058 ( 13.626 7.867 -0.405) 15.739 5.058 ( 13.626 7.867 0.405) 15.739 6.348 ( 11.244 6.491 -2.702) 13.261 6.348 ( 11.244 6.491 2.702) 13.261 8.039 ( 12.392 7.154 -4.294) 14.939 8.039 ( 12.392 7.154 4.294) 14.939 8.603 ( 13.647 7.879 -0.692) 15.773 8.603 ( 13.647 7.879 0.692) 15.773 10.257 ( 13.860 8.002 -1.204) 16.049 10.257 ( 13.860 8.002 1.204) 16.049 10.435 ( -5.443 -3.143 -1.316) 6.422 10.435 ( -5.443 -3.143 1.316) 6.422 11.909 ( -3.644 -2.104 -15.052) 15.629 11.909 ( -3.644 -2.104 15.052) 15.629 13.102 ( -15.456 -8.924 -8.600) 19.812 13.102 ( -15.456 -8.924 8.600) 19.812 16.309 ( -11.139 -6.431 -6.779) 14.539 16.309 ( -11.139 -6.431 6.779) 14.539 ======================= Grid point 700 (82/111) ======================= q-point: ( 0.39 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.882 ( -0.229 -0.132 -4.124) 4.133 2.882 ( -0.229 -0.132 4.124) 4.133 2.938 ( 4.502 2.599 -0.291) 5.206 2.938 ( 4.502 2.599 0.291) 5.206 4.716 ( 9.483 5.475 -7.495) 13.269 4.716 ( 9.483 5.475 7.495) 13.269 5.318 ( 9.223 5.325 -0.299) 10.654 5.318 ( 9.223 5.325 0.299) 10.654 6.486 ( 0.738 0.426 -3.326) 3.433 6.486 ( 0.738 0.426 3.326) 3.433 8.279 ( 10.821 6.247 -8.064) 14.871 8.279 ( 10.821 6.247 8.064) 14.871 8.936 ( 15.417 8.901 -1.085) 17.835 8.936 ( 15.417 8.901 1.085) 17.835 10.272 ( -9.030 -5.213 -1.749) 10.573 10.272 ( -9.030 -5.213 1.749) 10.573 10.502 ( 4.570 2.638 -0.696) 5.322 10.502 ( 4.570 2.638 0.696) 5.322 11.903 ( 3.072 1.774 -7.485) 8.283 11.903 ( 3.072 1.774 7.485) 8.283 12.911 ( -0.704 -0.407 -5.416) 5.477 12.911 ( -0.705 -0.407 5.416) 5.477 16.002 ( -15.195 -8.773 -5.451) 18.373 16.002 ( -15.195 -8.773 5.451) 18.373 ======================= Grid point 702 (83/111) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -0.324 -0.187 -4.343) 4.359 2.874 ( -0.324 -0.187 4.343) 4.359 3.016 ( 2.345 1.354 -0.593) 2.772 3.016 ( 2.345 1.354 0.593) 2.772 4.880 ( 4.817 2.781 -6.813) 8.796 4.880 ( 4.817 2.781 6.813) 8.796 5.478 ( 4.723 2.727 -0.319) 5.463 5.478 ( 4.723 2.727 0.319) 5.463 6.432 ( -3.712 -2.143 -3.488) 5.526 6.432 ( -3.712 -2.143 3.488) 5.526 8.537 ( 10.383 5.995 -11.326) 16.493 8.537 ( 10.383 5.995 11.326) 16.493 9.294 ( 15.640 9.030 -1.497) 18.122 9.294 ( 15.640 9.030 1.497) 18.122 10.027 ( -12.166 -7.024 -1.912) 14.178 10.027 ( -12.166 -7.024 1.912) 14.178 10.473 ( -4.700 -2.714 -1.963) 5.771 10.473 ( -4.700 -2.714 1.963) 5.771 11.982 ( 2.517 1.453 -0.296) 2.922 11.982 ( 2.517 1.453 0.296) 2.922 13.042 ( 9.626 5.558 -4.333) 11.930 13.042 ( 9.626 5.558 4.333) 11.930 15.662 ( -13.072 -7.547 -5.350) 16.014 15.662 ( -13.072 -7.547 5.350) 16.014 ======================= Grid point 704 (84/111) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 0.000 0.000 -4.921) 4.921 2.870 ( 0.000 0.000 4.921) 4.921 3.043 ( 0.000 0.000 -0.692) 0.692 3.043 ( 0.000 0.000 0.692) 0.692 4.935 ( 0.000 0.000 -6.539) 6.539 4.935 ( 0.000 0.000 6.539) 6.539 5.532 ( 0.000 0.000 -0.339) 0.339 5.532 ( 0.000 0.000 0.339) 0.339 6.381 ( 0.000 0.000 -3.515) 3.515 6.381 ( 0.000 0.000 3.515) 3.515 8.671 ( 0.000 0.000 -13.074) 13.074 8.671 ( 0.000 0.000 13.074) 13.074 9.564 ( 0.000 0.000 -1.648) 1.648 9.564 ( 0.000 0.000 1.648) 1.648 9.798 ( -0.000 -0.000 -1.714) 1.714 9.798 ( -0.000 -0.000 1.714) 1.714 10.400 ( 0.000 0.000 -3.977) 3.977 10.400 ( 0.000 0.000 3.977) 3.977 12.008 ( 0.000 0.000 -2.409) 2.409 12.008 ( 0.000 0.000 2.409) 2.409 13.184 ( 0.000 0.000 -4.108) 4.108 13.184 ( 0.000 0.000 4.108) 4.108 15.494 ( 0.000 0.000 -5.517) 5.517 15.494 ( 0.000 0.000 5.517) 5.517 ======================= Grid point 726 (85/111) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 11.375 19.702 -16.337) 28.008 1.732 ( 11.375 19.702 16.337) 28.008 2.070 ( 11.475 19.876 -21.386) 31.370 2.070 ( 11.475 19.876 21.386) 31.370 2.804 ( 7.899 13.682 -35.885) 39.208 2.804 ( 7.899 13.682 35.885) 39.208 3.145 ( 9.688 16.779 -8.993) 21.361 3.145 ( 9.688 16.779 8.993) 21.361 3.817 ( 27.086 46.914 -3.131) 54.262 3.817 ( 27.086 46.914 3.131) 54.262 5.601 ( -3.897 -6.749 -4.949) 9.232 5.601 ( -3.897 -6.749 4.949) 9.232 7.577 ( 4.217 7.303 -0.895) 8.480 7.577 ( 4.217 7.303 0.895) 8.480 10.616 ( -2.142 -3.710 -3.204) 5.349 10.616 ( -2.142 -3.710 3.204) 5.349 10.744 ( -1.025 -1.775 -0.997) 2.279 10.744 ( -1.025 -1.775 0.997) 2.279 10.909 ( 35.036 60.684 -55.534) 89.410 10.909 ( 35.036 60.684 55.534) 89.410 15.381 ( -3.280 -5.681 -8.548) 10.775 15.381 ( -3.280 -5.681 8.548) 10.775 16.734 ( -11.368 -19.689 -6.198) 23.565 16.734 ( -11.368 -19.689 6.198) 23.565 ======================= Grid point 728 (86/111) ======================= q-point: ( 0.11 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 10.555 14.366 -9.501) 20.201 2.095 ( 10.555 14.366 9.501) 20.201 2.377 ( 8.734 9.833 -25.995) 29.133 2.377 ( 8.734 9.833 25.995) 29.133 3.165 ( 15.022 16.257 -13.985) 26.182 3.165 ( 15.022 16.257 13.985) 26.182 3.569 ( 16.266 22.096 -5.499) 27.983 3.569 ( 16.266 22.096 5.499) 27.983 4.868 ( 38.041 42.240 -2.238) 56.889 4.868 ( 38.041 42.240 2.238) 56.889 5.593 ( 5.749 6.346 -4.525) 9.685 5.593 ( 5.749 6.346 4.525) 9.685 7.760 ( 6.899 9.994 -0.343) 12.149 7.760 ( 6.899 9.994 0.343) 12.149 10.429 ( -7.577 -10.357 -0.964) 12.869 10.429 ( -7.577 -10.357 0.964) 12.869 10.694 ( -2.341 -1.399 -0.321) 2.746 10.694 ( -2.341 -1.399 0.321) 2.746 11.804 ( 19.075 21.847 -39.553) 49.047 11.804 ( 19.075 21.847 39.553) 49.047 15.090 ( -17.180 -19.069 -19.033) 31.954 15.090 ( -17.180 -19.069 19.033) 31.954 16.490 ( -2.233 -3.942 -18.845) 19.382 16.490 ( -2.233 -3.942 18.845) 19.382 ======================= Grid point 730 (87/111) ======================= q-point: ( 0.17 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 8.128 11.457 -5.117) 14.950 2.379 ( 8.128 11.457 5.117) 14.950 2.598 ( 7.554 7.177 -22.656) 24.937 2.598 ( 7.554 7.177 22.656) 24.937 3.579 ( 15.739 13.065 -1.874) 20.540 3.579 ( 15.739 13.065 1.874) 20.540 4.091 ( 17.274 23.484 -2.698) 29.278 4.091 ( 17.274 23.484 2.698) 29.278 5.542 ( 12.456 11.279 -5.120) 17.566 5.542 ( 12.456 11.279 5.120) 17.566 6.236 ( 39.946 36.687 -1.181) 54.250 6.236 ( 39.946 36.687 1.181) 54.250 7.997 ( 7.703 12.281 -0.202) 14.499 7.997 ( 7.703 12.281 0.202) 14.499 10.182 ( -7.709 -11.892 -0.689) 14.189 10.182 ( -7.709 -11.892 0.689) 14.189 10.645 ( -2.822 0.767 -0.052) 2.924 10.645 ( -2.822 0.767 0.052) 2.924 12.089 ( 3.301 2.986 -26.023) 26.401 12.089 ( 3.301 2.986 26.023) 26.401 14.496 ( -25.347 -22.667 -18.777) 38.844 14.496 ( -25.347 -22.667 18.777) 38.844 16.495 ( 2.533 -1.036 -17.896) 18.104 16.495 ( 2.533 -1.036 17.896) 18.104 ======================= Grid point 732 (88/111) ======================= q-point: ( 0.22 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 6.049 10.569 -2.721) 12.478 2.608 ( 6.049 10.569 2.721) 12.478 2.767 ( 5.212 4.254 -16.369) 17.697 2.767 ( 5.212 4.254 16.369) 17.697 3.954 ( 14.973 10.067 -5.322) 18.811 3.954 ( 14.973 10.067 5.322) 18.811 4.593 ( 14.242 22.645 -1.156) 26.776 4.593 ( 14.242 22.645 1.156) 26.776 5.866 ( 13.945 11.288 -1.254) 17.985 5.866 ( 13.945 11.288 1.254) 17.985 7.246 ( 34.637 30.681 -0.303) 46.273 7.246 ( 34.637 30.681 0.303) 46.273 8.258 ( 7.601 14.025 -0.570) 15.962 8.258 ( 7.601 14.025 0.570) 15.962 9.974 ( -1.389 -11.299 -0.419) 11.391 9.974 ( -1.389 -11.299 0.419) 11.391 10.616 ( -3.543 4.131 -0.510) 5.466 10.616 ( -3.543 4.131 0.510) 5.466 12.066 ( -3.638 -3.553 -20.374) 20.999 12.066 ( -3.638 -3.553 20.374) 20.999 13.844 ( -25.131 -19.785 -14.728) 35.212 13.844 ( -25.131 -19.785 14.728) 35.212 16.491 ( -0.313 -5.377 -12.061) 13.209 16.491 ( -0.313 -5.377 12.061) 13.209 ======================= Grid point 734 (89/111) ======================= q-point: ( 0.28 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 4.002 9.869 -1.089) 10.705 2.795 ( 4.002 9.869 1.089) 10.705 2.857 ( 2.203 1.645 -9.758) 10.138 2.857 ( 2.203 1.645 9.758) 10.138 4.294 ( 14.164 8.014 -7.810) 18.051 4.294 ( 14.164 8.014 7.810) 18.051 5.014 ( 9.572 21.390 -0.453) 23.438 5.014 ( 9.572 21.390 0.453) 23.438 6.220 ( 13.308 10.633 -2.002) 17.151 6.220 ( 13.308 10.633 2.002) 17.151 7.923 ( 15.457 17.648 -2.210) 23.564 7.923 ( 15.457 17.648 2.210) 23.564 8.537 ( 8.203 15.384 -0.811) 17.453 8.537 ( 8.203 15.384 0.811) 17.453 9.976 ( 13.088 -8.186 -0.958) 15.467 9.976 ( 13.088 -8.186 0.958) 15.467 10.607 ( -5.112 9.593 -0.846) 10.903 10.607 ( -5.112 9.593 0.846) 10.903 11.943 ( -4.616 -5.215 -17.012) 18.382 11.943 ( -4.616 -5.215 17.012) 18.382 13.287 ( -19.187 -14.411 -10.860) 26.339 13.287 ( -19.187 -14.411 10.860) 26.339 16.365 ( -5.440 -10.193 -7.715) 13.893 16.365 ( -5.440 -10.193 7.715) 13.893 ======================= Grid point 736 (90/111) ======================= q-point: ( 0.33 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 0.425 -0.121 -4.893) 4.912 2.877 ( 0.425 -0.121 4.893) 4.912 2.948 ( 1.846 9.475 -0.109) 9.654 2.948 ( 1.846 9.475 0.109) 9.654 4.586 ( 11.795 5.513 -7.739) 15.146 4.586 ( 11.795 5.513 7.739) 15.146 5.342 ( 4.539 20.630 -0.274) 21.125 5.342 ( 4.539 20.630 0.274) 21.125 6.468 ( 4.723 5.696 -3.192) 8.059 6.468 ( 4.723 5.696 3.192) 8.059 8.204 ( 6.388 9.463 -5.712) 12.766 8.204 ( 6.388 9.463 5.712) 12.766 8.845 ( 9.745 15.840 -1.058) 18.627 8.845 ( 9.745 15.840 1.058) 18.627 10.131 ( 10.574 -11.237 -0.077) 15.430 10.131 ( 10.574 -11.237 0.077) 15.430 10.653 ( -4.697 16.166 -0.583) 16.844 10.653 ( -4.697 16.166 0.583) 16.844 11.850 ( 0.764 -4.187 -11.410) 12.178 11.850 ( 0.764 -4.187 11.410) 12.178 12.943 ( -7.456 -7.107 -7.069) 12.493 12.943 ( -7.456 -7.107 7.069) 12.493 16.110 ( -10.282 -13.430 -5.619) 17.823 16.110 ( -10.282 -13.430 5.619) 17.823 ======================= Grid point 738 (91/111) ======================= q-point: ( 0.39 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.873 ( -0.100 -0.686 -3.722) 3.786 2.873 ( -0.100 -0.686 3.722) 3.786 3.052 ( -0.341 8.700 -0.332) 8.713 3.052 ( -0.341 8.700 0.332) 8.713 4.795 ( 7.900 2.493 -6.884) 10.771 4.795 ( 7.900 2.493 6.884) 10.771 5.578 ( -0.898 20.773 -0.376) 20.796 5.578 ( -0.898 20.773 0.376) 20.796 6.485 ( -4.376 -0.371 -3.427) 5.571 6.485 ( -4.376 -0.371 3.427) 5.571 8.431 ( 9.770 8.763 -8.944) 15.882 8.431 ( 9.770 8.763 8.944) 15.882 9.177 ( 11.295 14.387 -1.367) 18.342 9.177 ( 11.295 14.387 1.367) 18.342 10.068 ( -3.069 -11.346 -0.972) 11.794 10.068 ( -3.069 -11.346 0.972) 11.794 10.668 ( -11.176 11.576 -0.973) 16.120 10.668 ( -11.176 11.576 0.973) 16.120 11.895 ( 6.557 -2.971 -3.381) 7.953 11.895 ( 6.557 -2.971 3.381) 7.953 12.914 ( 7.450 0.142 -4.671) 8.794 12.914 ( 7.450 0.142 4.671) 8.794 15.776 ( -11.967 -13.635 -5.098) 18.845 15.776 ( -11.967 -13.635 5.098) 18.845 ======================= Grid point 740 (92/111) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.866 ( 0.107 -0.593 -4.515) 4.555 2.866 ( 0.107 -0.593 4.515) 4.555 3.106 ( -2.720 7.487 -0.535) 7.983 3.106 ( -2.720 7.487 0.535) 7.983 4.902 ( 3.400 -0.493 -6.247) 7.129 4.902 ( 3.400 -0.493 6.247) 7.129 5.714 ( -7.685 20.946 -0.515) 22.317 5.714 ( -7.685 20.946 0.515) 22.317 6.391 ( -2.894 -2.200 -3.405) 4.981 6.391 ( -2.894 -2.200 3.405) 4.981 8.649 ( 5.209 5.136 -11.607) 13.719 8.649 ( 5.209 5.136 11.607) 13.719 9.490 ( 10.190 8.980 -1.744) 13.694 9.490 ( 10.190 8.980 1.744) 13.694 9.862 ( -8.042 -7.489 -1.555) 11.098 9.862 ( -8.042 -7.489 1.555) 11.098 10.559 ( -11.589 11.130 -2.967) 16.340 10.559 ( -11.589 11.130 2.967) 16.340 11.952 ( 4.091 -4.438 -1.701) 6.271 11.952 ( 4.091 -4.438 1.701) 6.271 13.094 ( 9.236 -1.101 -4.088) 10.160 13.094 ( 9.236 -1.101 4.088) 10.160 15.499 ( -5.125 -8.466 -5.261) 11.207 15.499 ( -5.125 -8.466 5.261) 11.207 ======================= Grid point 764 (93/111) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 7.737 13.402 -5.119) 16.300 2.371 ( 7.737 13.402 5.119) 16.300 2.568 ( 5.414 9.377 -22.622) 25.080 2.568 ( 5.414 9.377 22.622) 25.080 3.504 ( 10.038 17.386 -2.942) 20.290 3.504 ( 10.038 17.386 2.942) 20.290 4.069 ( 15.777 27.326 -2.992) 31.695 4.069 ( 15.777 27.326 2.992) 31.695 5.486 ( 9.507 16.467 -5.459) 19.782 5.486 ( 9.507 16.467 5.459) 19.782 6.071 ( 25.743 44.588 -0.862) 51.493 6.071 ( 25.743 44.588 0.862) 51.493 7.999 ( 7.961 13.789 -0.403) 15.928 7.999 ( 7.961 13.789 0.403) 15.928 10.187 ( -7.979 -13.821 -0.746) 15.976 10.187 ( -7.979 -13.821 0.746) 15.976 10.677 ( -0.123 -0.213 -0.111) 0.269 10.677 ( -0.123 -0.213 0.111) 0.269 12.071 ( 3.414 5.913 -27.211) 28.055 12.071 ( 3.414 5.913 27.211) 28.055 14.606 ( -16.484 -28.550 -19.792) 38.452 14.606 ( -16.484 -28.550 19.792) 38.452 16.463 ( -0.120 -0.208 -18.107) 18.108 16.463 ( -0.120 -0.208 18.107) 18.108 ======================= Grid point 766 (94/111) ======================= q-point: ( 0.17 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( 6.567 13.044 -3.125) 14.934 2.624 ( 6.567 13.044 3.125) 14.934 2.733 ( 4.534 6.089 -17.138) 18.744 2.733 ( 4.534 6.089 17.138) 18.744 3.836 ( 11.349 12.843 -4.234) 17.654 3.836 ( 11.349 12.843 4.234) 17.654 4.608 ( 14.652 27.871 -1.361) 31.517 4.608 ( 14.652 27.871 1.361) 31.517 5.777 ( 10.454 13.404 -2.189) 17.139 5.777 ( 10.454 13.404 2.189) 17.139 7.032 ( 31.337 42.078 -0.766) 52.470 7.032 ( 31.337 42.078 0.766) 52.470 8.287 ( 7.902 16.432 -1.023) 18.262 8.287 ( 7.902 16.432 1.023) 18.262 9.908 ( -6.738 -15.406 -0.141) 16.816 9.908 ( -6.738 -15.406 0.141) 16.816 10.693 ( -0.129 4.147 -0.539) 4.184 10.693 ( -0.129 4.147 0.539) 4.184 12.082 ( -2.288 -3.346 -20.654) 21.048 12.082 ( -2.288 -3.346 20.654) 21.048 14.016 ( -20.188 -25.308 -16.761) 36.455 14.016 ( -20.188 -25.308 16.761) 36.455 16.436 ( -0.671 -5.223 -12.698) 13.746 16.436 ( -0.671 -5.223 12.698) 13.746 ======================= Grid point 768 (95/111) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( 2.632 4.033 -10.266) 11.339 2.830 ( 2.632 4.033 10.266) 11.339 2.855 ( 4.135 12.031 -3.806) 13.279 2.855 ( 4.135 12.031 3.806) 13.279 4.148 ( 12.266 9.544 -7.601) 17.301 4.148 ( 12.266 9.544 7.601) 17.301 5.100 ( 10.461 27.711 -0.376) 29.622 5.100 ( 10.461 27.711 0.376) 29.622 6.117 ( 12.624 14.083 -1.222) 18.952 6.117 ( 12.624 14.083 1.222) 18.952 7.859 ( 20.141 30.912 -0.461) 36.898 7.859 ( 20.141 30.912 0.461) 36.898 8.585 ( 6.972 18.186 -1.330) 19.522 8.585 ( 6.972 18.186 1.330) 19.522 9.710 ( 3.435 -14.832 -0.971) 15.255 9.710 ( 3.435 -14.832 0.971) 15.255 10.757 ( -0.572 10.126 -0.747) 10.170 10.757 ( -0.572 10.126 0.747) 10.170 11.965 ( -4.767 -6.608 -17.180) 19.014 11.965 ( -4.767 -6.608 17.180) 19.014 13.452 ( -18.954 -19.557 -13.394) 30.350 13.452 ( -18.954 -19.557 13.394) 30.350 16.322 ( -3.202 -11.543 -8.037) 14.425 16.322 ( -3.202 -11.543 8.037) 14.425 ======================= Grid point 770 (96/111) ======================= q-point: ( 0.28 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( 0.600 0.112 -6.355) 6.384 2.868 ( 0.600 0.112 6.355) 6.384 3.041 ( 1.664 13.967 -1.220) 14.118 3.041 ( 1.664 13.967 1.220) 14.118 4.436 ( 11.920 6.321 -8.003) 15.687 4.436 ( 11.920 6.321 8.003) 15.687 5.507 ( 5.551 27.145 -0.036) 27.706 5.507 ( 5.551 27.145 0.036) 27.706 6.443 ( 8.506 12.339 -3.075) 15.299 6.443 ( 8.506 12.339 3.075) 15.299 8.265 ( 1.606 17.030 -3.018) 17.369 8.265 ( 1.606 17.030 3.018) 17.369 8.885 ( 6.756 18.707 -1.476) 19.944 8.885 ( 6.756 18.707 1.476) 19.944 9.775 ( 16.848 -10.992 -0.592) 20.126 9.775 ( 16.848 -10.992 0.592) 20.126 10.876 ( -1.245 16.983 -0.749) 17.045 10.876 ( -1.245 16.983 0.749) 17.045 11.814 ( -3.639 -7.805 -13.252) 15.804 11.814 ( -3.639 -7.805 13.252) 15.804 13.017 ( -12.185 -12.824 -9.816) 20.231 13.017 ( -12.185 -12.824 9.816) 20.231 16.101 ( -6.453 -16.120 -5.443) 18.196 16.101 ( -6.453 -16.120 5.443) 18.196 ======================= Grid point 772 (97/111) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.866 ( -0.060 -0.816 -3.378) 3.476 2.866 ( -0.060 -0.816 3.378) 3.476 3.182 ( -1.218 13.813 -0.580) 13.878 3.182 ( -1.218 13.813 0.580) 13.878 4.668 ( 9.645 2.757 -7.039) 12.254 4.668 ( 9.645 2.757 7.039) 12.254 5.829 ( 1.412 26.349 -0.209) 26.387 5.829 ( 1.412 26.349 0.209) 26.387 6.593 ( -3.810 8.538 -3.515) 9.988 6.593 ( -3.810 8.538 3.515) 9.988 8.412 ( 2.878 11.695 -5.573) 13.270 8.412 ( 2.878 11.695 5.573) 13.270 9.180 ( 7.099 16.827 -1.571) 18.330 9.180 ( 7.099 16.827 1.571) 18.330 9.915 ( 8.742 -10.219 -0.329) 13.452 9.915 ( 8.742 -10.219 0.329) 13.452 11.002 ( -7.830 19.367 -0.831) 20.907 11.002 ( -7.830 19.367 0.831) 20.907 11.732 ( 4.434 -8.025 -6.953) 11.506 11.732 ( 4.434 -8.025 6.953) 11.506 12.817 ( 0.334 -5.943 -6.047) 8.485 12.817 ( 0.334 -5.943 6.047) 8.486 15.797 ( -8.863 -17.647 -4.521) 20.259 15.797 ( -8.863 -17.647 4.521) 20.259 ======================= Grid point 774 (98/111) ======================= q-point: ( 0.39 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( 0.051 -0.902 -3.521) 3.635 2.857 ( 0.051 -0.902 3.521) 3.635 3.270 ( -4.061 13.021 -0.266) 13.642 3.270 ( -4.061 13.021 0.266) 13.642 4.814 ( 6.083 -0.607 -5.931) 8.518 4.814 ( 6.083 -0.607 5.931) 8.518 6.083 ( -1.691 26.055 -0.808) 26.122 6.083 ( -1.691 26.055 0.808) 26.122 6.506 ( -13.016 6.105 -3.040) 14.695 6.506 ( -13.016 6.105 3.040) 14.695 8.614 ( 6.491 9.605 -8.031) 14.102 8.614 ( 6.491 9.605 8.031) 14.102 9.445 ( 6.794 11.413 -1.832) 13.408 9.445 ( 6.794 11.413 1.832) 13.408 9.871 ( -1.636 -8.205 -0.502) 8.382 9.871 ( -1.636 -8.205 0.502) 8.382 10.963 ( -16.381 18.687 -1.319) 24.885 10.963 ( -16.381 18.687 1.319) 24.885 11.778 ( 8.380 -9.009 -0.500) 12.314 11.778 ( 8.380 -9.009 0.500) 12.314 12.890 ( 10.754 -3.166 -4.166) 11.959 12.890 ( 10.754 -3.166 4.166) 11.959 15.489 ( -6.820 -14.713 -4.500) 16.829 15.489 ( -6.820 -14.713 4.500) 16.829 ======================= Grid point 776 (99/111) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 0.416 -0.720 -4.051) 4.136 2.852 ( 0.416 -0.720 4.051) 4.136 3.299 ( -6.768 11.723 -0.178) 13.537 3.299 ( -6.768 11.723 0.178) 13.537 4.863 ( 1.962 -3.398 -5.456) 6.721 4.863 ( 1.962 -3.398 5.456) 6.721 6.264 ( -17.684 30.629 -0.429) 35.370 6.264 ( -17.684 30.629 0.429) 35.370 6.350 ( -0.586 1.015 -2.746) 2.986 6.350 ( -0.586 1.015 2.746) 2.986 8.735 ( -2.053 3.556 -9.591) 10.433 8.735 ( -2.053 3.556 9.592) 10.433 9.587 ( -0.601 1.040 -2.301) 2.595 9.587 ( -0.601 1.040 2.301) 2.595 9.782 ( 0.556 -0.962 -1.068) 1.541 9.782 ( 0.556 -0.962 1.068) 1.541 10.901 ( -13.007 22.529 -1.754) 26.073 10.901 ( -13.007 22.529 1.754) 26.073 11.805 ( 6.125 -10.608 -2.055) 12.421 11.805 ( 6.125 -10.608 2.055) 12.421 12.992 ( 5.050 -8.747 -3.815) 10.797 12.992 ( 5.050 -8.747 3.816) 10.797 15.344 ( 4.084 -7.074 -4.629) 9.389 15.344 ( 4.084 -7.074 4.629) 9.389 ======================= Grid point 804 (100/111) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( 2.000 3.464 -12.428) 13.056 2.823 ( 2.000 3.464 12.428) 13.056 2.888 ( 7.430 12.868 -3.088) 15.177 2.888 ( 7.430 12.868 3.088) 15.177 4.086 ( 7.237 12.534 -7.569) 16.333 4.086 ( 7.237 12.534 7.569) 16.333 5.155 ( 15.434 26.733 -0.321) 30.870 5.155 ( 15.434 26.733 0.321) 30.870 6.077 ( 9.685 16.775 -0.843) 19.388 6.077 ( 9.685 16.775 0.843) 19.388 7.840 ( 22.136 38.341 -0.249) 44.272 7.840 ( 22.136 38.341 0.249) 44.272 8.620 ( 9.695 16.792 -1.603) 19.456 8.620 ( 9.695 16.792 1.603) 19.456 9.602 ( -8.354 -14.469 -0.966) 16.735 9.602 ( -8.354 -14.469 0.966) 16.735 10.813 ( 4.681 8.108 -0.687) 9.387 10.813 ( 4.681 8.108 0.687) 9.387 11.973 ( -4.158 -7.202 -16.828) 18.771 11.973 ( -4.158 -7.202 16.828) 18.771 13.522 ( -13.963 -24.184 -14.638) 31.529 13.522 ( -13.963 -24.184 14.638) 31.529 16.286 ( -5.772 -9.997 -7.990) 14.039 16.286 ( -5.772 -9.997 7.990) 14.039 ======================= Grid point 806 (101/111) ======================= q-point: ( 0.22 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( 0.524 0.481 -7.373) 7.408 2.860 ( 0.524 0.481 7.373) 7.408 3.133 ( 4.994 14.475 -2.393) 15.498 3.133 ( 4.994 14.475 2.393) 15.498 4.327 ( 8.600 8.445 -8.346) 14.661 4.327 ( 8.600 8.445 8.346) 14.661 5.637 ( 10.402 25.245 -0.358) 27.307 5.637 ( 10.402 25.245 0.358) 27.307 6.426 ( 10.677 17.663 -2.984) 20.854 6.426 ( 10.677 17.663 2.984) 20.854 8.448 ( 6.354 28.185 -1.035) 28.911 8.448 ( 6.354 28.185 1.035) 28.911 8.938 ( 8.366 16.665 -1.777) 18.732 8.938 ( 8.366 16.665 1.777) 18.732 9.418 ( 6.675 -13.762 -0.814) 15.317 9.418 ( 6.675 -13.762 0.814) 15.317 11.008 ( 4.535 14.851 -0.258) 15.530 11.008 ( 4.535 14.851 0.258) 15.530 11.813 ( -5.138 -8.428 -12.520) 15.943 11.813 ( -5.138 -8.428 12.520) 15.943 13.085 ( -12.480 -17.378 -12.270) 24.664 13.085 ( -12.480 -17.378 12.270) 24.664 16.048 ( -6.875 -15.759 -5.048) 17.919 16.048 ( -6.875 -15.759 5.048) 17.919 ======================= Grid point 808 (102/111) ======================= q-point: ( 0.28 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( -0.151 -0.773 -3.592) 3.678 2.860 ( -0.151 -0.773 3.592) 3.678 3.336 ( 1.244 15.535 -1.651) 15.672 3.336 ( 1.244 15.535 1.651) 15.672 4.538 ( 8.666 3.801 -7.480) 12.062 4.538 ( 8.666 3.801 7.480) 12.062 5.995 ( 5.577 19.248 -0.049) 20.040 5.995 ( 5.577 19.248 0.049) 20.040 6.754 ( 3.925 21.180 -3.606) 21.841 6.754 ( 3.925 21.180 3.606) 21.841 8.600 ( -8.497 17.141 -2.713) 19.323 8.600 ( -8.497 17.141 2.713) 19.323 9.232 ( 6.767 15.617 -1.975) 17.134 9.232 ( 6.767 15.617 1.975) 17.134 9.571 ( 19.149 -9.255 -0.351) 21.271 9.571 ( 19.149 -9.255 0.351) 21.271 11.242 ( 2.872 17.947 -1.285) 18.221 11.242 ( 2.872 17.947 1.285) 18.221 11.648 ( -4.441 -7.530 -6.878) 11.124 11.648 ( -4.441 -7.530 6.878) 11.124 12.781 ( -5.632 -11.117 -8.875) 15.299 12.781 ( -5.632 -11.117 8.875) 15.299 15.751 ( -7.579 -18.742 -3.715) 20.555 15.751 ( -7.579 -18.742 3.715) 20.555 ======================= Grid point 810 (103/111) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( -0.121 -1.035 -2.326) 2.548 2.847 ( -0.121 -1.035 2.326) 2.548 3.478 ( -2.790 15.768 -0.983) 16.043 3.478 ( -2.790 15.768 0.983) 16.043 4.691 ( 7.209 -0.557 -6.011) 9.403 4.691 ( 7.209 -0.557 6.011) 9.403 6.207 ( 3.285 8.736 -1.303) 9.424 6.207 ( 3.285 8.736 1.303) 9.424 6.946 ( -10.793 29.629 -2.569) 31.638 6.946 ( -10.793 29.629 2.569) 31.638 8.664 ( -0.648 13.635 -4.076) 14.246 8.664 ( -0.648 13.635 4.076) 14.246 9.468 ( 4.656 11.735 -2.152) 12.807 9.468 ( 4.656 11.735 2.152) 12.807 9.737 ( 8.825 -7.658 -0.458) 11.694 9.737 ( 8.825 -7.658 0.458) 11.694 11.403 ( -6.578 17.460 -0.592) 18.667 11.403 ( -6.578 17.460 0.592) 18.667 11.538 ( 2.088 -8.522 -2.763) 9.199 11.538 ( 2.088 -8.522 2.763) 9.199 12.698 ( 5.732 -6.288 -5.255) 10.001 12.698 ( 5.732 -6.289 5.255) 10.001 15.441 ( -6.636 -17.739 -3.332) 19.231 15.441 ( -6.636 -17.739 3.332) 19.231 ======================= Grid point 812 (104/111) ======================= q-point: ( 0.39 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( 0.242 -0.897 -2.994) 3.134 2.838 ( 0.242 -0.897 2.994) 3.134 3.550 ( -6.521 14.969 -0.435) 16.333 3.550 ( -6.521 14.969 0.435) 16.333 4.770 ( 4.570 -3.877 -4.859) 7.716 4.770 ( 4.570 -3.877 4.859) 7.716 6.292 ( 2.360 -0.495 -2.497) 3.471 6.292 ( 2.360 -0.495 2.497) 3.471 7.001 ( -21.095 38.424 -1.186) 43.850 7.001 ( -21.095 38.424 1.186) 43.850 8.800 ( 0.853 8.884 -6.090) 10.805 8.800 ( 0.853 8.884 6.090) 10.805 9.603 ( 0.963 4.933 -2.519) 5.622 9.603 ( 0.963 4.933 2.519) 5.622 9.753 ( 1.658 -3.838 -0.477) 4.208 9.753 ( 1.658 -3.838 0.477) 4.208 11.387 ( -15.095 22.806 -0.415) 27.352 11.387 ( -15.095 22.806 0.415) 27.352 11.536 ( 9.258 -15.248 -1.122) 17.874 11.536 ( 9.258 -15.248 1.122) 17.874 12.783 ( 8.897 -7.347 -3.757) 12.135 12.783 ( 8.897 -7.347 3.757) 12.135 15.219 ( -0.521 -12.220 -3.298) 12.668 15.219 ( -0.521 -12.220 3.298) 12.668 ======================= Grid point 842 (105/111) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 262 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( -0.367 -0.635 -3.790) 3.860 2.857 ( -0.367 -0.635 3.790) 3.860 3.409 ( 7.582 13.132 -2.296) 15.337 3.409 ( 7.582 13.132 2.296) 15.337 4.476 ( 3.785 6.556 -7.827) 10.889 4.476 ( 3.785 6.556 7.827) 10.889 6.038 ( 8.376 14.508 -0.102) 16.753 6.038 ( 8.376 14.508 0.102) 16.753 6.830 ( 13.311 23.055 -3.542) 26.856 6.830 ( 13.311 23.055 3.542) 26.856 8.926 ( 9.275 16.064 -1.903) 18.646 8.926 ( 9.275 16.064 1.903) 18.647 9.138 ( 0.925 1.601 -0.202) 1.860 9.138 ( 0.925 1.601 0.202) 1.860 9.308 ( 5.128 8.881 -2.086) 10.465 9.308 ( 5.128 8.881 2.086) 10.465 11.289 ( 6.030 10.445 -4.269) 12.794 11.289 ( 6.030 10.445 4.269) 12.794 11.672 ( -1.920 -3.325 -3.330) 5.082 11.672 ( -1.920 -3.325 3.330) 5.082 12.777 ( -7.769 -13.457 -10.640) 18.832 12.777 ( -7.769 -13.457 10.640) 18.832 15.718 ( -9.966 -17.261 -3.274) 20.198 15.718 ( -9.966 -17.261 3.274) 20.198 ======================= Grid point 844 (106/111) ======================= q-point: ( 0.28 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( -0.389 -0.996 -1.428) 1.784 2.841 ( -0.389 -0.996 1.428) 1.784 3.639 ( 2.887 14.813 -1.935) 15.216 3.639 ( 2.887 14.813 1.935) 15.216 4.583 ( 4.433 0.772 -6.511) 7.914 4.583 ( 4.433 0.772 6.511) 7.914 6.217 ( 2.573 4.564 -1.214) 5.378 6.217 ( 2.573 4.564 1.214) 5.378 7.293 ( 7.578 31.391 -2.732) 32.408 7.293 ( 7.578 31.391 2.732) 32.408 8.944 ( -13.533 17.517 -1.504) 22.186 8.944 ( -13.533 17.517 1.504) 22.186 9.383 ( 19.714 -5.503 -0.482) 20.473 9.383 ( 19.714 -5.503 0.482) 20.473 9.521 ( 6.163 9.463 -2.444) 11.555 9.521 ( 6.163 9.463 2.444) 11.555 11.303 ( -0.104 -11.015 -5.185) 12.175 11.303 ( -0.104 -11.015 5.185) 12.175 11.764 ( -0.699 17.555 -2.114) 17.696 11.764 ( -0.699 17.555 2.114) 17.696 12.579 ( -1.173 -9.081 -7.902) 12.095 12.579 ( -1.173 -9.081 7.902) 12.095 15.387 ( -8.054 -17.523 -2.288) 19.420 15.387 ( -8.054 -17.523 2.288) 19.420 ======================= Grid point 846 (107/111) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 488 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.828 ( -0.060 -0.895 -1.568) 1.807 2.828 ( -0.060 -0.895 1.568) 1.807 3.791 ( -2.902 15.643 -1.331) 15.966 3.791 ( -2.902 15.643 1.331) 15.966 4.644 ( 4.722 -4.211 -4.873) 7.986 4.644 ( 4.722 -4.211 4.873) 7.986 6.254 ( 0.885 -1.251 -2.051) 2.560 6.254 ( 0.885 -1.251 2.051) 2.560 7.652 ( -7.087 38.380 -1.756) 39.068 7.652 ( -7.087 38.380 1.756) 39.068 8.931 ( -5.805 12.348 -2.774) 13.924 8.931 ( -5.805 12.348 2.774) 13.924 9.587 ( 9.398 -3.526 -0.435) 10.047 9.587 ( 9.398 -3.526 0.435) 10.047 9.678 ( 2.461 6.434 -2.413) 7.299 9.678 ( 2.461 6.434 2.413) 7.299 11.200 ( 6.482 -18.708 -0.169) 19.800 11.200 ( 6.482 -18.708 0.169) 19.800 11.841 ( -11.035 18.594 -2.159) 21.730 11.841 ( -11.035 18.594 2.159) 21.730 12.574 ( 7.454 -5.781 -4.552) 10.475 12.574 ( 7.454 -5.781 4.552) 10.474 15.123 ( -3.675 -13.921 -1.639) 14.491 15.123 ( -3.675 -13.921 1.639) 14.491 ======================= Grid point 848 (108/111) ======================= q-point: ( 0.39 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( 0.381 -0.659 -2.031) 2.169 2.823 ( 0.381 -0.659 2.031) 2.169 3.844 ( -8.266 14.317 -0.862) 16.554 3.844 ( -8.266 14.317 0.862) 16.554 4.663 ( 3.901 -6.756 -3.959) 8.748 4.663 ( 3.901 -6.756 3.959) 8.748 6.251 ( 1.406 -2.435 -2.265) 3.610 6.251 ( 1.406 -2.435 2.265) 3.610 7.783 ( -21.907 37.944 -1.261) 43.832 7.783 ( -21.907 37.944 1.261) 43.832 8.951 ( -3.689 6.390 -4.018) 8.402 8.951 ( -3.689 6.390 4.018) 8.402 9.647 ( 1.822 -3.156 -0.336) 3.660 9.647 ( 1.822 -3.156 0.336) 3.660 9.729 ( -2.493 4.318 -2.242) 5.467 9.729 ( -2.493 4.318 2.242) 5.467 11.165 ( 12.109 -20.973 -1.663) 24.275 11.165 ( 12.109 -20.973 1.663) 24.275 11.825 ( -11.210 19.417 -3.036) 22.625 11.825 ( -11.210 19.417 3.036) 22.625 12.626 ( 4.499 -7.793 -3.585) 9.686 12.626 ( 4.499 -7.793 3.585) 9.686 15.018 ( 4.629 -8.017 -1.348) 9.355 15.018 ( 4.629 -8.017 1.348) 9.355 ======================= Grid point 882 (109/111) ======================= q-point: ( 0.28 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.824 ( -0.428 -0.741 -0.077) 0.859 2.824 ( -0.428 -0.741 0.077) 0.859 3.906 ( 6.853 11.870 -2.093) 13.865 3.906 ( 6.853 11.870 2.093) 13.865 4.570 ( -1.097 -1.901 -5.314) 5.749 4.570 ( -1.097 -1.901 5.314) 5.749 6.240 ( -0.568 -0.983 -1.876) 2.193 6.240 ( -0.568 -0.983 1.876) 2.193 7.907 ( 16.814 29.123 -2.082) 33.693 7.907 ( 16.814 29.123 2.082) 33.693 9.204 ( -0.770 -1.333 -3.735) 4.039 9.204 ( -0.770 -1.333 3.735) 4.039 9.323 ( 5.270 9.128 -2.605) 10.857 9.323 ( 5.270 9.128 2.605) 10.857 9.705 ( 5.043 8.735 -3.034) 10.533 9.705 ( 5.043 8.735 3.034) 10.533 11.035 ( -8.431 -14.602 -0.937) 16.887 11.035 ( -8.431 -14.602 0.937) 16.887 12.058 ( 5.187 8.985 -1.047) 10.428 12.058 ( 5.187 8.985 1.047) 10.428 12.457 ( -0.969 -1.678 -6.040) 6.343 12.457 ( -0.969 -1.678 6.040) 6.343 15.083 ( -7.294 -12.633 -0.805) 14.609 15.083 ( -7.294 -12.633 0.805) 14.609 ======================= Grid point 884 (110/111) ======================= q-point: ( 0.33 0.28 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 486 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( -0.012 -0.506 -0.818) 0.962 2.814 ( -0.012 -0.506 0.818) 0.962 4.085 ( -1.846 13.927 -1.758) 14.158 4.085 ( -1.846 13.927 1.758) 14.158 4.525 ( 2.275 -7.847 -3.850) 9.032 4.525 ( 2.275 -7.847 3.850) 9.032 6.215 ( 0.052 -1.980 -1.973) 2.795 6.215 ( 0.052 -1.980 1.973) 2.795 8.370 ( -1.349 32.696 -1.806) 32.773 8.370 ( -1.349 32.696 1.806) 32.773 9.076 ( -7.524 0.077 -2.948) 8.081 9.076 ( -7.524 0.077 2.948) 8.081 9.512 ( 7.692 -2.835 -2.303) 8.515 9.512 ( 7.692 -2.835 2.303) 8.515 9.871 ( -0.115 13.653 -3.017) 13.983 9.871 ( -0.115 13.653 3.017) 13.983 10.782 ( 3.006 -22.957 -1.506) 23.202 10.782 ( 3.006 -22.957 1.506) 23.202 12.107 ( -5.136 7.246 -2.972) 9.365 12.107 ( -5.136 7.246 2.972) 9.365 12.505 ( 4.032 -0.413 -2.694) 4.867 12.505 ( 4.032 -0.413 2.694) 4.867 14.908 ( -1.030 -7.559 -0.436) 7.641 14.908 ( -1.030 -7.559 0.436) 7.641 ======================= Grid point 920 (111/111) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.10e-04 1.10e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( -0.000 -0.000 0.000) 0.000 2.809 ( -0.000 -0.000 0.000) 0.000 4.319 ( -0.000 -0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 -5.393) 5.393 4.350 ( -0.000 -0.000 5.393) 5.393 6.193 ( -0.000 -0.000 -1.872) 1.872 6.193 ( -0.000 -0.000 1.872) 1.872 8.855 ( -0.000 -0.000 0.000) 0.000 8.855 ( -0.000 -0.000 -0.000) 0.000 8.923 ( 0.000 0.000 0.000) 0.000 8.923 ( 0.000 0.000 -0.000) 0.000 9.484 ( -0.000 -0.000 -3.186) 3.186 9.484 ( -0.000 -0.000 3.186) 3.186 10.137 ( -0.000 -0.000 0.000) 0.000 10.137 ( 0.000 0.000 -0.000) 0.000 10.421 ( -0.000 -0.000 0.000) 0.000 10.421 ( 0.000 0.000 0.000) 0.000 12.161 ( -0.000 -0.000 0.000) 0.000 12.161 ( -0.000 -0.000 0.000) 0.000 12.519 ( -0.000 -0.000 0.000) 0.000 12.519 ( -0.000 -0.000 0.000) 0.000 14.833 ( -0.000 -0.000 -1.499) 1.499 14.833 ( -0.000 -0.000 1.499) 1.499 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/31104 10.0 2045.096 2045.096 878.683 0.000 -0.000 0.000 3/31104 20.0 665.454 665.454 451.505 0.000 -0.000 0.000 3/31104 30.0 232.201 232.201 191.178 0.000 -0.000 0.000 3/31104 40.0 130.146 130.146 109.868 0.000 -0.000 0.000 3/31104 50.0 89.401 89.401 73.935 0.000 -0.000 0.000 3/31104 60.0 66.971 66.971 54.120 0.000 -0.000 0.000 3/31104 70.0 52.778 52.778 41.806 0.000 -0.000 0.000 3/31104 80.0 43.119 43.119 33.573 0.000 -0.000 0.000 3/31104 90.0 36.216 36.216 27.785 0.000 -0.000 0.000 3/31104 100.0 31.097 31.097 23.557 0.000 -0.000 0.000 3/31104 110.0 27.185 27.185 20.372 0.000 -0.000 0.000 3/31104 120.0 24.119 24.119 17.908 0.000 -0.000 0.000 3/31104 130.0 21.663 21.663 15.959 0.000 -0.000 0.000 3/31104 140.0 19.659 19.659 14.386 0.000 -0.000 0.000 3/31104 150.0 17.996 17.996 13.094 0.000 -0.000 0.000 3/31104 160.0 16.596 16.596 12.017 0.000 -0.000 0.000 3/31104 170.0 15.402 15.402 11.106 0.000 -0.000 0.000 3/31104 180.0 14.373 14.373 10.327 0.000 -0.000 0.000 3/31104 190.0 13.477 13.477 9.653 0.000 -0.000 0.000 3/31104 200.0 12.689 12.689 9.064 0.000 -0.000 0.000 3/31104 210.0 11.991 11.991 8.545 0.000 -0.000 0.000 3/31104 220.0 11.369 11.369 8.085 0.000 -0.000 0.000 3/31104 230.0 10.810 10.810 7.674 0.000 -0.000 0.000 3/31104 240.0 10.306 10.306 7.304 0.000 -0.000 0.000 3/31104 250.0 9.848 9.848 6.969 0.000 -0.000 0.000 3/31104 260.0 9.430 9.430 6.665 0.000 -0.000 0.000 3/31104 270.0 9.048 9.048 6.387 0.000 -0.000 0.000 3/31104 280.0 8.696 8.696 6.133 0.000 -0.000 0.000 3/31104 290.0 8.372 8.372 5.899 0.000 -0.000 0.000 3/31104 300.0 8.071 8.071 5.682 0.000 -0.000 0.000 3/31104 310.0 7.793 7.793 5.482 0.000 -0.000 0.000 3/31104 320.0 7.533 7.533 5.295 0.000 -0.000 0.000 3/31104 330.0 7.290 7.290 5.121 0.000 -0.000 0.000 3/31104 340.0 7.063 7.063 4.959 0.000 -0.000 0.000 3/31104 350.0 6.850 6.850 4.807 0.000 -0.000 0.000 3/31104 360.0 6.650 6.650 4.664 0.000 -0.000 0.000 3/31104 370.0 6.462 6.462 4.530 0.000 -0.000 0.000 3/31104 380.0 6.284 6.284 4.403 0.000 -0.000 0.000 3/31104 390.0 6.116 6.116 4.284 0.000 -0.000 0.000 3/31104 400.0 5.956 5.956 4.171 0.000 -0.000 0.000 3/31104 410.0 5.805 5.805 4.064 0.000 -0.000 0.000 3/31104 420.0 5.662 5.662 3.962 0.000 -0.000 0.000 3/31104 430.0 5.526 5.526 3.866 0.000 -0.000 0.000 3/31104 440.0 5.396 5.396 3.774 0.000 -0.000 0.000 3/31104 450.0 5.272 5.272 3.687 0.000 -0.000 0.000 3/31104 460.0 5.154 5.154 3.603 0.000 -0.000 0.000 3/31104 470.0 5.041 5.041 3.523 0.000 -0.000 0.000 3/31104 480.0 4.933 4.933 3.447 0.000 -0.000 0.000 3/31104 490.0 4.830 4.830 3.374 0.000 -0.000 0.000 3/31104 500.0 4.731 4.731 3.305 0.000 -0.000 0.000 3/31104 510.0 4.636 4.636 3.238 0.000 -0.000 0.000 3/31104 520.0 4.545 4.545 3.174 0.000 -0.000 0.000 3/31104 530.0 4.457 4.457 3.112 0.000 -0.000 0.000 3/31104 540.0 4.373 4.373 3.053 0.000 -0.000 0.000 3/31104 550.0 4.292 4.292 2.995 0.000 -0.000 0.000 3/31104 560.0 4.214 4.214 2.941 0.000 -0.000 0.000 3/31104 570.0 4.138 4.138 2.888 0.000 -0.000 0.000 3/31104 580.0 4.066 4.066 2.837 0.000 -0.000 0.000 3/31104 590.0 3.996 3.996 2.787 0.000 -0.000 0.000 3/31104 600.0 3.928 3.928 2.740 0.000 -0.000 0.000 3/31104 610.0 3.862 3.862 2.694 0.000 -0.000 0.000 3/31104 620.0 3.799 3.799 2.650 0.000 -0.000 0.000 3/31104 630.0 3.738 3.738 2.607 0.000 -0.000 0.000 3/31104 640.0 3.679 3.679 2.565 0.000 -0.000 0.000 3/31104 650.0 3.621 3.621 2.525 0.000 -0.000 0.000 3/31104 660.0 3.566 3.566 2.486 0.000 -0.000 0.000 3/31104 670.0 3.512 3.512 2.448 0.000 -0.000 0.000 3/31104 680.0 3.460 3.460 2.412 0.000 -0.000 0.000 3/31104 690.0 3.409 3.409 2.376 0.000 -0.000 0.000 3/31104 700.0 3.360 3.360 2.342 0.000 -0.000 0.000 3/31104 710.0 3.312 3.312 2.308 0.000 -0.000 0.000 3/31104 720.0 3.265 3.265 2.276 0.000 -0.000 0.000 3/31104 730.0 3.220 3.220 2.244 0.000 -0.000 0.000 3/31104 740.0 3.176 3.176 2.213 0.000 -0.000 0.000 3/31104 750.0 3.133 3.133 2.183 0.000 -0.000 0.000 3/31104 760.0 3.092 3.092 2.154 0.000 -0.000 0.000 3/31104 770.0 3.051 3.051 2.126 0.000 -0.000 0.000 3/31104 780.0 3.012 3.012 2.098 0.000 -0.000 0.000 3/31104 790.0 2.973 2.973 2.071 0.000 -0.000 0.000 3/31104 800.0 2.936 2.936 2.045 0.000 -0.000 0.000 3/31104 810.0 2.899 2.899 2.020 0.000 -0.000 0.000 3/31104 820.0 2.864 2.864 1.995 0.000 -0.000 0.000 3/31104 830.0 2.829 2.829 1.970 0.000 -0.000 0.000 3/31104 840.0 2.795 2.795 1.947 0.000 -0.000 0.000 3/31104 850.0 2.762 2.762 1.924 0.000 -0.000 0.000 3/31104 860.0 2.729 2.729 1.901 0.000 -0.000 0.000 3/31104 870.0 2.698 2.698 1.879 0.000 -0.000 0.000 3/31104 880.0 2.667 2.667 1.857 0.000 -0.000 0.000 3/31104 890.0 2.637 2.637 1.836 0.000 -0.000 0.000 3/31104 900.0 2.607 2.607 1.816 0.000 -0.000 0.000 3/31104 910.0 2.578 2.578 1.796 0.000 -0.000 0.000 3/31104 920.0 2.550 2.550 1.776 0.000 -0.000 0.000 3/31104 930.0 2.523 2.523 1.757 0.000 -0.000 0.000 3/31104 940.0 2.496 2.496 1.738 0.000 -0.000 0.000 3/31104 950.0 2.469 2.469 1.719 0.000 -0.000 0.000 3/31104 960.0 2.443 2.443 1.701 0.000 -0.000 0.000 3/31104 970.0 2.418 2.418 1.684 0.000 -0.000 0.000 3/31104 980.0 2.393 2.393 1.666 0.000 -0.000 0.000 3/31104 990.0 2.369 2.369 1.649 0.000 -0.000 0.000 3/31104 1000.0 2.345 2.345 1.633 0.000 -0.000 0.000 3/31104 Thermal conductivity related properties were written into "kappa-m18184.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:30:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|