----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:43:48]------------------------- Compiled with OpenMP support (max 48 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.823888300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.823888300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.057962079999999 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.27093531546717 208.980 2 Bi 0.50000000000000 0.50000000000000 0.72906468453283 208.980 *3 O 0.00000000000000 0.50000000000000 0.14511430425686 15.999 4 O 0.50000000000000 0.00000000000000 0.14511430425686 15.999 5 O 0.00000000000000 0.50000000000000 0.85488569574314 15.999 6 O 0.50000000000000 0.00000000000000 0.85488569574314 15.999 *7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.823888300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.823888300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.057962079999999 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.27093531546717 208.980 > 1 2 Bi 0.50000000000000 0.50000000000000 0.72906468453283 208.980 > 2 *3 O 0.00000000000000 0.50000000000000 0.14511430425686 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.14511430425686 15.999 > 4 5 O 0.00000000000000 0.50000000000000 0.85488569574314 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.85488569574314 15.999 > 6 *7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 7 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.471664900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.471664900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.115924159999999 Atomic positions (fractional): *1 Bi 0.16666666666667 0.16666666666667 0.13546765773358 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.13546765773358 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.13546765773358 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.13546765773358 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.13546765773358 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.13546765773358 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.13546765773358 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.13546765773358 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.13546765773358 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.63546765773358 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.63546765773358 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.63546765773358 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.63546765773358 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.63546765773358 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.63546765773358 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.63546765773358 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.63546765773358 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.63546765773358 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.36453234226642 208.980 > 2 20 Bi 0.50000000000000 0.16666666666667 0.36453234226642 208.980 > 2 21 Bi 0.83333333333333 0.16666666666667 0.36453234226642 208.980 > 2 22 Bi 0.16666666666667 0.50000000000000 0.36453234226642 208.980 > 2 23 Bi 0.50000000000000 0.50000000000000 0.36453234226642 208.980 > 2 24 Bi 0.83333333333333 0.50000000000000 0.36453234226642 208.980 > 2 25 Bi 0.16666666666667 0.83333333333333 0.36453234226642 208.980 > 2 26 Bi 0.50000000000000 0.83333333333333 0.36453234226642 208.980 > 2 27 Bi 0.83333333333333 0.83333333333333 0.36453234226642 208.980 > 2 28 Bi 0.16666666666667 0.16666666666667 0.86453234226642 208.980 > 2 29 Bi 0.50000000000000 0.16666666666667 0.86453234226642 208.980 > 2 30 Bi 0.83333333333333 0.16666666666667 0.86453234226642 208.980 > 2 31 Bi 0.16666666666667 0.50000000000000 0.86453234226642 208.980 > 2 32 Bi 0.50000000000000 0.50000000000000 0.86453234226642 208.980 > 2 33 Bi 0.83333333333333 0.50000000000000 0.86453234226642 208.980 > 2 34 Bi 0.16666666666667 0.83333333333333 0.86453234226642 208.980 > 2 35 Bi 0.50000000000000 0.83333333333333 0.86453234226642 208.980 > 2 36 Bi 0.83333333333333 0.83333333333333 0.86453234226642 208.980 > 2 *37 O 0.00000000000000 0.16666666666667 0.07255715212843 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.07255715212843 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.07255715212843 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.07255715212843 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.07255715212843 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.07255715212843 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.07255715212843 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.07255715212843 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.07255715212843 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.57255715212843 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.57255715212843 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.57255715212843 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.57255715212843 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.57255715212843 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.57255715212843 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.57255715212843 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.57255715212843 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.57255715212843 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.07255715212843 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.07255715212843 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.07255715212843 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.07255715212843 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.07255715212843 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.07255715212843 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.07255715212843 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.07255715212843 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.07255715212843 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.57255715212843 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.57255715212843 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.57255715212843 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.57255715212843 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.57255715212843 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.57255715212843 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.57255715212843 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.57255715212843 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.57255715212843 15.999 > 4 73 O 0.00000000000000 0.16666666666667 0.42744284787157 15.999 > 5 74 O 0.33333333333333 0.16666666666667 0.42744284787157 15.999 > 5 75 O 0.66666666666667 0.16666666666667 0.42744284787157 15.999 > 5 76 O 0.00000000000000 0.50000000000000 0.42744284787157 15.999 > 5 77 O 0.33333333333333 0.50000000000000 0.42744284787157 15.999 > 5 78 O 0.66666666666667 0.50000000000000 0.42744284787157 15.999 > 5 79 O 0.00000000000000 0.83333333333333 0.42744284787157 15.999 > 5 80 O 0.33333333333333 0.83333333333333 0.42744284787157 15.999 > 5 81 O 0.66666666666667 0.83333333333333 0.42744284787157 15.999 > 5 82 O 0.00000000000000 0.16666666666667 0.92744284787157 15.999 > 5 83 O 0.33333333333333 0.16666666666667 0.92744284787157 15.999 > 5 84 O 0.66666666666667 0.16666666666667 0.92744284787157 15.999 > 5 85 O 0.00000000000000 0.50000000000000 0.92744284787157 15.999 > 5 86 O 0.33333333333333 0.50000000000000 0.92744284787157 15.999 > 5 87 O 0.66666666666667 0.50000000000000 0.92744284787157 15.999 > 5 88 O 0.00000000000000 0.83333333333333 0.92744284787157 15.999 > 5 89 O 0.33333333333333 0.83333333333333 0.92744284787157 15.999 > 5 90 O 0.66666666666667 0.83333333333333 0.92744284787157 15.999 > 5 91 O 0.16666666666667 0.00000000000000 0.42744284787157 15.999 > 6 92 O 0.50000000000000 0.00000000000000 0.42744284787157 15.999 > 6 93 O 0.83333333333333 0.00000000000000 0.42744284787157 15.999 > 6 94 O 0.16666666666667 0.33333333333333 0.42744284787157 15.999 > 6 95 O 0.50000000000000 0.33333333333333 0.42744284787157 15.999 > 6 96 O 0.83333333333333 0.33333333333333 0.42744284787157 15.999 > 6 97 O 0.16666666666667 0.66666666666667 0.42744284787157 15.999 > 6 98 O 0.50000000000000 0.66666666666667 0.42744284787157 15.999 > 6 99 O 0.83333333333333 0.66666666666667 0.42744284787157 15.999 > 6 100 O 0.16666666666667 0.00000000000000 0.92744284787157 15.999 > 6 101 O 0.50000000000000 0.00000000000000 0.92744284787157 15.999 > 6 102 O 0.83333333333333 0.00000000000000 0.92744284787157 15.999 > 6 103 O 0.16666666666667 0.33333333333333 0.92744284787157 15.999 > 6 104 O 0.50000000000000 0.33333333333333 0.92744284787157 15.999 > 6 105 O 0.83333333333333 0.33333333333333 0.92744284787157 15.999 > 6 106 O 0.16666666666667 0.66666666666667 0.92744284787157 15.999 > 6 107 O 0.50000000000000 0.66666666666667 0.92744284787157 15.999 > 6 108 O 0.83333333333333 0.66666666666667 0.92744284787157 15.999 > 6 *109 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 7 110 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 7 111 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 7 112 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 7 113 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 7 114 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 7 115 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 7 116 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 7 117 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 7 118 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 7 119 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 7 120 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 7 121 Lu 0.00000000000000 0.33333333333333 0.50000000000000 174.967 > 7 122 Lu 0.33333333333333 0.33333333333333 0.50000000000000 174.967 > 7 123 Lu 0.66666666666667 0.33333333333333 0.50000000000000 174.967 > 7 124 Lu 0.00000000000000 0.66666666666667 0.50000000000000 174.967 > 7 125 Lu 0.33333333333333 0.66666666666667 0.50000000000000 174.967 > 7 126 Lu 0.66666666666667 0.66666666666667 0.50000000000000 174.967 > 7 *127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 8 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 8 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 8 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 8 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 8 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 8 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 8 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 8 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 8 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 8 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 8 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 8 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 8 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 8 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 8 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 8 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 8 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4000559 0.0000000 0.0000000 0.0000000 6.4000559 0.0000000 0.0000000 0.0000000 5.7588917 -------------------------- Born effective charges -------------------------- 1 Bi 5.0549295 0.0000000 0.0000000 0.0000000 5.0549295 0.0000000 0.0000000 0.0000000 2.7417022 2 Bi 5.0549295 0.0000000 0.0000000 0.0000000 5.0549295 0.0000000 0.0000000 0.0000000 2.7417022 3 O -3.7854352 0.0000000 0.0000000 0.0000000 -2.1278266 0.0000000 0.0000000 0.0000000 -2.2608883 4 O -2.1278266 0.0000000 0.0000000 0.0000000 -3.7854352 0.0000000 0.0000000 0.0000000 -2.2608883 5 O -3.7854352 0.0000000 0.0000000 0.0000000 -2.1278266 0.0000000 0.0000000 0.0000000 -2.2608883 6 O -2.1278266 0.0000000 0.0000000 0.0000000 -3.7854352 0.0000000 0.0000000 0.0000000 -2.2608883 7 Lu 3.6613124 0.0000000 0.0000000 0.0000000 3.6613124 0.0000000 0.0000000 0.0000000 5.3971710 8 Br -1.9446477 0.0000000 0.0000000 0.0000000 -1.9446477 0.0000000 0.0000000 0.0000000 -1.8370223 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 41 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (41, 41), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 80 / 80 - Time: 0.253 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.262 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 41 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (41, 41), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), 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 2026-01-08 10:43:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:43:53]------------------------- Compiled with OpenMP support (max 48 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.823888300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.823888300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.057962079999999 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.27093531546717 208.980 2 Bi 0.50000000000000 0.50000000000000 0.72906468453283 208.980 3 O 0.00000000000000 0.50000000000000 0.14511430425686 15.999 4 O 0.50000000000000 0.00000000000000 0.14511430425686 15.999 5 O 0.00000000000000 0.50000000000000 0.85488569574314 15.999 6 O 0.50000000000000 0.00000000000000 0.85488569574314 15.999 7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.471664900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.471664900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.115924159999999 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.13546765773358 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.13546765773358 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.13546765773358 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.13546765773358 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.13546765773358 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.13546765773358 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.13546765773358 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.13546765773358 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.13546765773358 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.63546765773358 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.63546765773358 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.63546765773358 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.63546765773358 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.63546765773358 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.63546765773358 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.63546765773358 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.63546765773358 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.63546765773358 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.36453234226642 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.36453234226642 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.36453234226642 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.36453234226642 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.36453234226642 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.36453234226642 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.36453234226642 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.36453234226642 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.36453234226642 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.86453234226642 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.86453234226642 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.86453234226642 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.86453234226642 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.86453234226642 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.86453234226642 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.86453234226642 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.86453234226642 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.86453234226642 208.980 > 19 37 O 0.00000000000000 0.16666666666667 0.07255715212843 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07255715212843 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07255715212843 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07255715212843 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07255715212843 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07255715212843 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07255715212843 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07255715212843 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07255715212843 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57255715212843 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57255715212843 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57255715212843 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57255715212843 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57255715212843 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57255715212843 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57255715212843 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57255715212843 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57255715212843 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07255715212843 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07255715212843 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07255715212843 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07255715212843 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07255715212843 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07255715212843 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07255715212843 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07255715212843 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07255715212843 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57255715212843 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57255715212843 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57255715212843 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57255715212843 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57255715212843 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57255715212843 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57255715212843 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57255715212843 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57255715212843 15.999 > 55 73 O 0.00000000000000 0.16666666666667 0.42744284787157 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.42744284787157 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.42744284787157 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.42744284787157 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.42744284787157 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.42744284787157 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.42744284787157 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.42744284787157 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.42744284787157 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.92744284787157 15.999 > 73 83 O 0.33333333333333 0.16666666666667 0.92744284787157 15.999 > 73 84 O 0.66666666666667 0.16666666666667 0.92744284787157 15.999 > 73 85 O 0.00000000000000 0.50000000000000 0.92744284787157 15.999 > 73 86 O 0.33333333333333 0.50000000000000 0.92744284787157 15.999 > 73 87 O 0.66666666666667 0.50000000000000 0.92744284787157 15.999 > 73 88 O 0.00000000000000 0.83333333333333 0.92744284787157 15.999 > 73 89 O 0.33333333333333 0.83333333333333 0.92744284787157 15.999 > 73 90 O 0.66666666666667 0.83333333333333 0.92744284787157 15.999 > 73 91 O 0.16666666666667 0.00000000000000 0.42744284787157 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.42744284787157 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.42744284787157 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.42744284787157 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.42744284787157 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.42744284787157 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.42744284787157 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.42744284787157 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.42744284787157 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.92744284787157 15.999 > 91 101 O 0.50000000000000 0.00000000000000 0.92744284787157 15.999 > 91 102 O 0.83333333333333 0.00000000000000 0.92744284787157 15.999 > 91 103 O 0.16666666666667 0.33333333333333 0.92744284787157 15.999 > 91 104 O 0.50000000000000 0.33333333333333 0.92744284787157 15.999 > 91 105 O 0.83333333333333 0.33333333333333 0.92744284787157 15.999 > 91 106 O 0.16666666666667 0.66666666666667 0.92744284787157 15.999 > 91 107 O 0.50000000000000 0.66666666666667 0.92744284787157 15.999 > 91 108 O 0.83333333333333 0.66666666666667 0.92744284787157 15.999 > 91 109 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 109 110 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 109 111 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 109 112 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 109 113 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 109 114 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 109 115 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 109 116 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 109 117 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 109 118 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 109 119 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 109 120 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 109 121 Lu 0.00000000000000 0.33333333333333 0.50000000000000 174.967 > 109 122 Lu 0.33333333333333 0.33333333333333 0.50000000000000 174.967 > 109 123 Lu 0.66666666666667 0.33333333333333 0.50000000000000 174.967 > 109 124 Lu 0.00000000000000 0.66666666666667 0.50000000000000 174.967 > 109 125 Lu 0.33333333333333 0.66666666666667 0.50000000000000 174.967 > 109 126 Lu 0.66666666666667 0.66666666666667 0.50000000000000 174.967 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4000559 0.0000000 0.0000000 0.0000000 6.4000559 0.0000000 0.0000000 0.0000000 5.7588917 -------------------------- Born effective charges -------------------------- 1 Bi 5.0549295 0.0000000 0.0000000 0.0000000 5.0549295 0.0000000 0.0000000 0.0000000 2.7417022 2 Bi 5.0549295 0.0000000 0.0000000 0.0000000 5.0549295 0.0000000 0.0000000 0.0000000 2.7417022 3 O -3.7854352 0.0000000 0.0000000 0.0000000 -2.1278266 0.0000000 0.0000000 0.0000000 -2.2608883 4 O -2.1278266 0.0000000 0.0000000 0.0000000 -3.7854352 0.0000000 0.0000000 0.0000000 -2.2608883 5 O -3.7854352 0.0000000 0.0000000 0.0000000 -2.1278266 0.0000000 0.0000000 0.0000000 -2.2608883 6 O -2.1278266 0.0000000 0.0000000 0.0000000 -3.7854352 0.0000000 0.0000000 0.0000000 -2.2608883 7 Lu 3.6613124 0.0000000 0.0000000 0.0000000 3.6613124 0.0000000 0.0000000 0.0000000 5.3971710 8 Br -1.9446477 0.0000000 0.0000000 0.0000000 -1.9446477 0.0000000 0.0000000 0.0000000 -1.8370223 ---------------------------------------------------------------------------- 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, 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[ 127, 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 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:44:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:44:01]------------------------- Compiled with OpenMP support (max 48 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.823888300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.823888300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.057962079999999 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.27093531546717 208.980 2 Bi 0.50000000000000 0.50000000000000 0.72906468453283 208.980 3 O 0.00000000000000 0.50000000000000 0.14511430425686 15.999 4 O 0.50000000000000 0.00000000000000 0.14511430425686 15.999 5 O 0.00000000000000 0.50000000000000 0.85488569574314 15.999 6 O 0.50000000000000 0.00000000000000 0.85488569574314 15.999 7 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.471664900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.471664900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.115924159999999 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.13546765773358 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.13546765773358 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.13546765773358 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.13546765773358 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.13546765773358 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.13546765773358 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.13546765773358 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.13546765773358 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.13546765773358 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.63546765773358 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.63546765773358 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.63546765773358 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.63546765773358 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.63546765773358 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.63546765773358 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.63546765773358 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.63546765773358 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.63546765773358 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.36453234226642 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.36453234226642 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.36453234226642 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.36453234226642 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.36453234226642 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.36453234226642 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.36453234226642 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.36453234226642 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.36453234226642 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.86453234226642 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.86453234226642 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.86453234226642 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.86453234226642 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.86453234226642 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.86453234226642 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.86453234226642 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.86453234226642 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.86453234226642 208.980 > 19 37 O 0.00000000000000 0.16666666666667 0.07255715212843 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07255715212843 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07255715212843 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07255715212843 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07255715212843 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07255715212843 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07255715212843 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07255715212843 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07255715212843 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57255715212843 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57255715212843 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57255715212843 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57255715212843 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57255715212843 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57255715212843 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57255715212843 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57255715212843 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57255715212843 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07255715212843 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07255715212843 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07255715212843 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07255715212843 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07255715212843 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07255715212843 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07255715212843 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07255715212843 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07255715212843 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57255715212843 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57255715212843 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57255715212843 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57255715212843 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57255715212843 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57255715212843 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57255715212843 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57255715212843 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57255715212843 15.999 > 55 73 O 0.00000000000000 0.16666666666667 0.42744284787157 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.42744284787157 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.42744284787157 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.42744284787157 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.42744284787157 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.42744284787157 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.42744284787157 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.42744284787157 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.42744284787157 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.92744284787157 15.999 > 73 83 O 0.33333333333333 0.16666666666667 0.92744284787157 15.999 > 73 84 O 0.66666666666667 0.16666666666667 0.92744284787157 15.999 > 73 85 O 0.00000000000000 0.50000000000000 0.92744284787157 15.999 > 73 86 O 0.33333333333333 0.50000000000000 0.92744284787157 15.999 > 73 87 O 0.66666666666667 0.50000000000000 0.92744284787157 15.999 > 73 88 O 0.00000000000000 0.83333333333333 0.92744284787157 15.999 > 73 89 O 0.33333333333333 0.83333333333333 0.92744284787157 15.999 > 73 90 O 0.66666666666667 0.83333333333333 0.92744284787157 15.999 > 73 91 O 0.16666666666667 0.00000000000000 0.42744284787157 15.999 > 91 92 O 0.50000000000000 0.00000000000000 0.42744284787157 15.999 > 91 93 O 0.83333333333333 0.00000000000000 0.42744284787157 15.999 > 91 94 O 0.16666666666667 0.33333333333333 0.42744284787157 15.999 > 91 95 O 0.50000000000000 0.33333333333333 0.42744284787157 15.999 > 91 96 O 0.83333333333333 0.33333333333333 0.42744284787157 15.999 > 91 97 O 0.16666666666667 0.66666666666667 0.42744284787157 15.999 > 91 98 O 0.50000000000000 0.66666666666667 0.42744284787157 15.999 > 91 99 O 0.83333333333333 0.66666666666667 0.42744284787157 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.92744284787157 15.999 > 91 101 O 0.50000000000000 0.00000000000000 0.92744284787157 15.999 > 91 102 O 0.83333333333333 0.00000000000000 0.92744284787157 15.999 > 91 103 O 0.16666666666667 0.33333333333333 0.92744284787157 15.999 > 91 104 O 0.50000000000000 0.33333333333333 0.92744284787157 15.999 > 91 105 O 0.83333333333333 0.33333333333333 0.92744284787157 15.999 > 91 106 O 0.16666666666667 0.66666666666667 0.92744284787157 15.999 > 91 107 O 0.50000000000000 0.66666666666667 0.92744284787157 15.999 > 91 108 O 0.83333333333333 0.66666666666667 0.92744284787157 15.999 > 91 109 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 109 110 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 109 111 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 109 112 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 109 113 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 109 114 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 109 115 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 109 116 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 109 117 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 109 118 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 109 119 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 109 120 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 109 121 Lu 0.00000000000000 0.33333333333333 0.50000000000000 174.967 > 109 122 Lu 0.33333333333333 0.33333333333333 0.50000000000000 174.967 > 109 123 Lu 0.66666666666667 0.33333333333333 0.50000000000000 174.967 > 109 124 Lu 0.00000000000000 0.66666666666667 0.50000000000000 174.967 > 109 125 Lu 0.33333333333333 0.66666666666667 0.50000000000000 174.967 > 109 126 Lu 0.66666666666667 0.66666666666667 0.50000000000000 174.967 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4000559 0.0000000 0.0000000 0.0000000 6.4000559 0.0000000 0.0000000 0.0000000 5.7588917 -------------------------- Born effective charges -------------------------- 1 Bi 5.0549295 0.0000000 0.0000000 0.0000000 5.0549295 0.0000000 0.0000000 0.0000000 2.7417022 2 Bi 5.0549295 0.0000000 0.0000000 0.0000000 5.0549295 0.0000000 0.0000000 0.0000000 2.7417022 3 O -3.7854352 0.0000000 0.0000000 0.0000000 -2.1278266 0.0000000 0.0000000 0.0000000 -2.2608883 4 O -2.1278266 0.0000000 0.0000000 0.0000000 -3.7854352 0.0000000 0.0000000 0.0000000 -2.2608883 5 O -3.7854352 0.0000000 0.0000000 0.0000000 -2.1278266 0.0000000 0.0000000 0.0000000 -2.2608883 6 O -2.1278266 0.0000000 0.0000000 0.0000000 -3.7854352 0.0000000 0.0000000 0.0000000 -2.2608883 7 Lu 3.6613124 0.0000000 0.0000000 0.0000000 3.6613124 0.0000000 0.0000000 0.0000000 5.3971710 8 Br -1.9446477 0.0000000 0.0000000 0.0000000 -1.9446477 0.0000000 0.0000000 0.0000000 -1.8370223 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) 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 ... [ 13 13 6 ] 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: 0.81, Number of G-points: 291, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 8.300 ( 0.000 0.000 0.000) 0.000 8.300 ( 0.000 0.000 0.000) 0.000 8.784 ( 0.000 0.000 0.000) 0.000 8.784 ( 0.000 0.000 0.000) 0.000 9.428 ( 0.000 0.000 0.000) 0.000 12.402 ( 0.000 0.000 0.000) 0.000 13.508 ( 0.000 0.000 0.000) 0.000 14.241 ( 0.000 0.000 0.000) 0.000 14.241 ( 0.000 0.000 0.000) 0.000 14.484 ( 0.000 0.000 0.000) 0.000 14.484 ( 0.000 0.000 0.000) 0.000 16.580 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 17.282 0.000 0.000) 17.282 0.622 ( 29.579 0.000 0.000) 29.579 0.881 ( 42.517 0.000 0.000) 42.517 1.819 ( 4.358 0.000 0.000) 4.358 1.885 ( 10.236 0.000 0.000) 10.236 2.314 ( 0.913 0.000 0.000) 0.913 2.467 ( 2.381 0.000 0.000) 2.381 2.717 ( 2.872 0.000 0.000) 2.872 3.086 ( -0.935 0.000 0.000) 0.935 3.192 ( 5.601 0.000 0.000) 5.601 3.845 ( 3.190 0.000 0.000) 3.190 5.469 ( -13.338 0.000 0.000) 13.338 8.433 ( 13.030 0.000 0.000) 13.030 8.920 ( 13.304 0.000 0.000) 13.304 8.965 ( 15.198 0.000 0.000) 15.198 9.398 ( -1.899 0.000 0.000) 1.899 11.885 ( 5.181 0.000 0.000) 5.181 12.352 ( -4.681 0.000 0.000) 4.681 13.493 ( -1.342 0.000 0.000) 1.342 14.199 ( -4.209 0.000 0.000) 4.209 14.314 ( 6.932 0.000 0.000) 6.932 14.460 ( -2.375 0.000 0.000) 2.375 16.439 ( -10.785 0.000 0.000) 10.785 16.729 ( 0.086 0.000 0.000) 0.086 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 19.657 0.000 0.000) 19.657 1.170 ( 24.593 0.000 0.000) 24.593 1.683 ( 36.521 0.000 0.000) 36.521 1.929 ( 6.152 0.000 0.000) 6.152 2.111 ( 10.092 0.000 0.000) 10.092 2.339 ( 1.535 0.000 0.000) 1.535 2.569 ( 8.601 0.000 0.000) 8.601 2.783 ( 3.124 0.000 0.000) 3.124 3.058 ( -1.783 0.000 0.000) 1.783 3.331 ( 7.933 0.000 0.000) 7.933 3.964 ( 8.909 0.000 0.000) 8.909 5.146 ( -17.202 0.000 0.000) 17.202 8.805 ( 23.237 0.000 0.000) 23.237 9.099 ( -6.793 0.000 0.000) 6.793 9.302 ( 24.122 0.000 0.000) 24.122 9.556 ( 20.455 0.000 0.000) 20.455 12.027 ( 8.449 0.000 0.000) 8.449 12.233 ( -6.667 0.000 0.000) 6.667 13.465 ( -1.055 0.000 0.000) 1.055 14.072 ( -8.376 0.000 0.000) 8.376 14.389 ( -4.616 0.000 0.000) 4.616 14.499 ( 10.909 0.000 0.000) 10.909 16.192 ( -13.351 0.000 0.000) 13.351 16.666 ( -6.321 0.000 0.000) 6.321 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 20.260 0.000 0.000) 20.260 1.606 ( 18.746 0.000 0.000) 18.746 2.050 ( 5.561 0.000 0.000) 5.561 2.248 ( 3.936 0.000 0.000) 3.936 2.314 ( 25.130 0.000 0.000) 25.130 2.372 ( 1.671 0.000 0.000) 1.671 2.804 ( 12.968 0.000 0.000) 12.968 2.821 ( 0.546 0.000 0.000) 0.546 3.015 ( -2.448 0.000 0.000) 2.448 3.528 ( 12.528 0.000 0.000) 12.528 4.192 ( 13.017 0.000 0.000) 13.017 4.829 ( -13.135 0.000 0.000) 13.135 8.849 ( -15.934 0.000 0.000) 15.934 9.334 ( 28.421 0.000 0.000) 28.421 9.862 ( 30.799 0.000 0.000) 30.799 10.013 ( 22.315 0.000 0.000) 22.315 12.096 ( -6.820 0.000 0.000) 6.820 12.203 ( 8.418 0.000 0.000) 8.418 13.469 ( 2.026 0.000 0.000) 2.026 13.862 ( -12.428 0.000 0.000) 12.428 14.276 ( -6.491 0.000 0.000) 6.491 14.731 ( 11.581 0.000 0.000) 11.581 15.910 ( -14.568 0.000 0.000) 14.568 16.486 ( -11.019 0.000 0.000) 11.019 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 19.729 0.000 0.000) 19.729 1.928 ( 13.498 0.000 0.000) 13.498 2.146 ( 3.962 0.000 0.000) 3.962 2.299 ( 1.647 0.000 0.000) 1.647 2.403 ( 1.225 0.000 0.000) 1.225 2.651 ( 7.007 0.000 0.000) 7.007 2.837 ( 3.305 0.000 0.000) 3.305 2.962 ( -2.776 0.000 0.000) 2.776 3.008 ( 5.834 0.000 0.000) 5.834 3.842 ( 17.725 0.000 0.000) 17.725 4.455 ( 12.314 0.000 0.000) 12.314 4.656 ( -3.610 0.000 0.000) 3.610 8.502 ( -17.590 0.000 0.000) 17.590 9.908 ( 27.541 0.000 0.000) 27.541 10.411 ( 16.894 0.000 0.000) 16.894 10.510 ( 32.786 0.000 0.000) 32.786 11.964 ( -6.180 0.000 0.000) 6.180 12.346 ( 5.477 0.000 0.000) 5.477 13.560 ( 7.045 0.000 0.000) 7.045 13.574 ( -16.093 0.000 0.000) 16.093 14.134 ( -7.480 0.000 0.000) 7.480 14.948 ( 9.694 0.000 0.000) 9.694 15.609 ( -15.198 0.000 0.000) 15.198 16.248 ( -12.055 0.000 0.000) 12.055 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 17.323 0.000 0.000) 17.323 2.154 ( 9.067 0.000 0.000) 9.067 2.209 ( 2.263 0.000 0.000) 2.263 2.323 ( 0.759 0.000 0.000) 0.759 2.417 ( 0.135 0.000 0.000) 0.135 2.661 ( -2.313 0.000 0.000) 2.313 2.908 ( -2.457 0.000 0.000) 2.457 2.944 ( 4.824 0.000 0.000) 4.824 3.027 ( -3.213 0.000 0.000) 3.213 4.185 ( 15.000 0.000 0.000) 15.000 4.665 ( 8.232 0.000 0.000) 8.232 4.667 ( 3.449 0.000 0.000) 3.449 8.177 ( -13.826 0.000 0.000) 13.826 10.400 ( 20.439 0.000 0.000) 20.439 10.684 ( 10.188 0.000 0.000) 10.188 11.147 ( 29.599 0.000 0.000) 29.599 11.854 ( -4.537 0.000 0.000) 4.537 12.423 ( 2.398 0.000 0.000) 2.398 13.225 ( -18.105 0.000 0.000) 18.105 13.738 ( 9.800 0.000 0.000) 9.800 13.988 ( -6.572 0.000 0.000) 6.572 15.110 ( 6.258 0.000 0.000) 6.258 15.312 ( -13.773 0.000 0.000) 13.773 16.028 ( -9.221 0.000 0.000) 9.221 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 8.454 0.000 0.000) 8.454 2.239 ( 0.726 0.000 0.000) 0.726 2.292 ( 4.350 0.000 0.000) 4.350 2.333 ( 0.311 0.000 0.000) 0.311 2.406 ( -1.118 0.000 0.000) 1.118 2.620 ( -1.213 0.000 0.000) 1.213 2.871 ( -1.057 0.000 0.000) 1.057 2.935 ( -3.979 0.000 0.000) 3.979 3.007 ( 1.500 0.000 0.000) 1.500 4.402 ( 5.806 0.000 0.000) 5.806 4.736 ( 2.297 0.000 0.000) 2.297 4.776 ( 2.756 0.000 0.000) 2.756 7.979 ( -5.292 0.000 0.000) 5.292 10.691 ( 7.689 0.000 0.000) 7.689 10.821 ( 3.381 0.000 0.000) 3.381 11.633 ( 15.625 0.000 0.000) 15.625 11.789 ( -1.700 0.000 0.000) 1.700 12.451 ( 0.617 0.000 0.000) 0.617 12.899 ( -11.544 0.000 0.000) 11.544 13.889 ( -2.758 0.000 0.000) 2.758 13.906 ( 5.367 0.000 0.000) 5.367 15.094 ( -6.498 0.000 0.000) 6.498 15.195 ( 2.142 0.000 0.000) 2.142 15.896 ( -3.465 0.000 0.000) 3.465 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 12.463 12.463 0.000) 17.625 0.542 ( 13.165 13.165 0.000) 18.617 1.379 ( 30.782 30.782 0.000) 43.532 1.907 ( 6.354 6.354 0.000) 8.986 1.946 ( 7.350 7.350 0.000) 10.394 2.348 ( 2.250 2.250 0.000) 3.182 2.484 ( 1.899 1.899 0.000) 2.685 2.754 ( 2.941 2.941 0.000) 4.159 3.109 ( -0.440 -0.440 0.000) 0.622 3.244 ( 7.098 7.098 0.000) 10.038 3.864 ( 2.188 2.188 0.000) 3.094 5.362 ( -10.115 -10.115 0.000) 14.305 8.289 ( -0.587 -0.587 0.000) 0.830 8.687 ( -4.928 -4.928 0.000) 6.969 9.353 ( -3.807 -3.807 0.000) 5.385 9.434 ( 26.787 26.787 0.000) 37.882 12.048 ( 10.336 10.336 0.000) 14.617 12.314 ( -3.499 -3.499 0.000) 4.948 13.446 ( -3.505 -3.505 0.000) 4.957 14.074 ( -8.305 -8.305 0.000) 11.745 14.331 ( -7.349 -7.349 0.000) 10.393 14.466 ( 10.667 10.667 0.000) 15.086 16.368 ( -7.624 -7.624 0.000) 10.782 16.854 ( 5.025 5.025 0.000) 7.106 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 17.757 7.678 0.000) 19.346 1.002 ( 26.374 -6.885 0.000) 27.258 1.969 ( 26.627 19.820 0.000) 33.194 2.029 ( 6.351 9.094 0.000) 11.092 2.146 ( 9.401 3.330 0.000) 9.973 2.397 ( 2.969 4.552 0.000) 5.435 2.570 ( 7.683 0.358 0.000) 7.692 2.809 ( 1.977 1.892 0.000) 2.737 3.093 ( -0.542 4.237 0.000) 4.272 3.420 ( 9.336 8.277 0.000) 12.477 3.959 ( 7.892 -0.174 0.000) 7.894 5.098 ( -14.949 -4.803 0.000) 15.702 8.498 ( 18.931 -21.242 0.000) 28.453 8.730 ( 7.649 -23.092 0.000) 24.326 9.223 ( -7.886 -3.590 0.000) 8.665 9.992 ( 27.177 25.409 0.000) 37.205 12.229 ( -4.452 0.043 0.000) 4.452 12.248 ( 9.641 17.410 0.000) 19.901 13.375 ( -3.201 -8.610 0.000) 9.186 13.885 ( -10.654 -14.127 0.000) 17.694 14.198 ( -6.486 -13.873 0.000) 15.314 14.705 ( 12.811 15.747 0.000) 20.300 16.161 ( -12.179 -4.467 0.000) 12.972 16.859 ( -3.885 14.152 0.000) 14.675 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 19.386 5.192 0.000) 20.070 1.499 ( 22.098 -7.009 0.000) 23.183 2.157 ( 6.102 9.885 0.000) 11.617 2.271 ( 3.459 2.220 0.000) 4.110 2.352 ( 7.896 5.392 0.000) 9.561 2.536 ( 13.717 9.849 0.000) 16.887 2.792 ( 12.596 -1.158 0.000) 12.649 2.822 ( -0.535 -0.139 0.000) 0.553 3.079 ( -1.389 7.710 0.000) 7.834 3.628 ( 12.248 9.258 0.000) 15.353 4.177 ( 12.964 -1.282 0.000) 13.027 4.810 ( -12.468 -1.932 0.000) 12.617 8.793 ( -8.368 -8.587 0.000) 11.990 8.974 ( 26.962 -29.806 0.000) 40.192 9.203 ( 12.072 -32.326 0.000) 34.506 10.500 ( 23.084 18.124 0.000) 29.349 12.146 ( -3.686 5.902 0.000) 6.959 12.425 ( 7.483 18.303 0.000) 19.774 13.334 ( -0.552 -13.787 0.000) 13.798 13.639 ( -13.881 -18.284 0.000) 22.956 14.061 ( -6.916 -15.886 0.000) 17.327 14.966 ( 12.754 19.160 0.000) 23.016 15.896 ( -13.979 -2.632 0.000) 14.225 16.725 ( -8.778 19.406 0.000) 21.299 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 19.382 4.059 0.000) 19.802 1.878 ( 15.655 -3.511 0.000) 16.044 2.265 ( 4.412 10.657 0.000) 11.534 2.318 ( 1.787 2.070 0.000) 2.734 2.423 ( 1.692 3.363 0.000) 3.765 2.768 ( 2.682 6.193 0.000) 6.749 2.832 ( 6.128 0.139 0.000) 6.129 2.995 ( 6.149 -1.175 0.000) 6.260 3.029 ( -3.376 8.264 0.000) 8.927 3.924 ( 16.406 7.783 0.000) 18.159 4.442 ( 12.542 -1.043 0.000) 12.585 4.639 ( -3.897 -1.627 0.000) 4.223 8.505 ( -16.712 0.029 0.000) 16.712 9.533 ( 27.581 -32.607 0.000) 42.707 9.575 ( 20.981 -48.626 0.000) 52.960 10.916 ( 18.316 5.490 0.000) 19.121 12.085 ( -2.217 13.540 0.000) 13.720 12.534 ( 3.310 14.194 0.000) 14.575 13.328 ( -16.871 -20.799 0.000) 26.781 13.342 ( 0.118 -21.493 0.000) 21.493 13.945 ( -3.474 -12.326 0.000) 12.806 15.203 ( 10.478 21.325 0.000) 23.760 15.607 ( -14.435 -0.948 0.000) 14.466 16.531 ( -9.873 23.300 0.000) 25.305 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 17.334 3.753 0.000) 17.736 2.131 ( 9.574 -1.294 0.000) 9.662 2.324 ( 1.589 4.534 0.000) 4.804 2.358 ( 2.115 9.473 0.000) 9.706 2.444 ( 0.466 3.460 0.000) 3.491 2.757 ( -0.958 5.688 0.000) 5.768 2.929 ( -1.470 1.639 0.000) 2.202 2.990 ( 2.599 6.480 0.000) 6.981 3.020 ( -3.023 -0.524 0.000) 3.068 4.240 ( 13.870 5.398 0.000) 14.883 4.643 ( 3.154 -2.347 0.000) 3.932 4.657 ( 8.468 -0.595 0.000) 8.489 8.188 ( -13.691 0.752 0.000) 13.712 9.968 ( 16.815 -49.511 0.000) 52.288 10.039 ( 21.583 -32.010 0.000) 38.607 11.236 ( 13.294 -12.785 0.000) 18.444 12.068 ( 0.930 21.982 0.000) 22.001 12.576 ( 1.404 10.175 0.000) 10.272 12.973 ( -17.871 -21.002 0.000) 27.576 13.284 ( -5.935 -35.876 0.000) 36.363 13.961 ( 4.742 -3.736 0.000) 6.037 15.330 ( -12.606 1.426 0.000) 12.687 15.378 ( 6.715 22.590 0.000) 23.567 16.351 ( -7.531 26.260 0.000) 27.319 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 9.006 4.233 0.000) 9.952 2.264 ( 3.451 -1.226 0.000) 3.662 2.344 ( 0.496 1.331 0.000) 1.420 2.385 ( 0.441 13.439 0.000) 13.446 2.445 ( -0.133 4.176 0.000) 4.178 2.747 ( -0.061 9.522 0.000) 9.522 2.878 ( -1.832 0.976 0.000) 2.076 2.929 ( -4.094 -0.526 0.000) 4.128 3.042 ( 1.420 3.841 0.000) 4.095 4.441 ( 5.393 3.927 0.000) 6.671 4.709 ( 2.241 -2.686 0.000) 3.498 4.772 ( 2.877 -0.242 0.000) 2.887 7.991 ( -5.284 0.730 0.000) 5.334 10.209 ( 6.358 -45.144 0.000) 45.589 10.353 ( 8.505 -30.022 0.000) 31.203 11.430 ( 5.218 -29.466 0.000) 29.925 12.130 ( 4.283 28.012 0.000) 28.338 12.601 ( 0.925 10.902 0.000) 10.941 12.655 ( -11.396 -19.814 0.000) 22.857 13.161 ( -4.384 -47.417 0.000) 47.620 14.068 ( 3.938 -1.228 0.000) 4.125 15.134 ( -5.720 4.011 0.000) 6.986 15.469 ( 2.291 23.165 0.000) 23.278 16.244 ( -2.808 27.950 0.000) 28.091 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 13.849 13.849 0.000) 19.585 1.069 ( 13.308 13.308 0.000) 18.821 2.236 ( 5.837 5.837 0.000) 8.255 2.242 ( 9.810 9.810 0.000) 13.873 2.339 ( 15.713 15.713 0.000) 22.221 2.484 ( 4.325 4.325 0.000) 6.116 2.606 ( 4.267 4.267 0.000) 6.035 2.827 ( -0.279 -0.279 0.000) 0.394 3.228 ( 7.603 7.603 0.000) 10.752 3.629 ( 11.473 11.473 0.000) 16.226 3.989 ( 4.367 4.367 0.000) 6.175 4.954 ( -9.283 -9.283 0.000) 13.129 8.239 ( -2.193 -2.193 0.000) 3.102 8.379 ( -10.396 -10.396 0.000) 14.702 9.107 ( -8.645 -8.645 0.000) 12.226 10.417 ( 16.201 16.201 0.000) 22.912 12.258 ( 3.198 3.198 0.000) 4.522 12.595 ( 15.586 15.586 0.000) 22.043 13.149 ( -12.667 -12.667 0.000) 17.914 13.573 ( -16.613 -16.613 0.000) 23.494 13.952 ( -10.169 -10.169 0.000) 14.382 15.047 ( 17.469 17.469 0.000) 24.705 16.015 ( -9.459 -9.459 0.000) 13.378 17.069 ( 5.514 5.514 0.000) 7.798 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 17.143 10.560 0.000) 20.134 1.442 ( 21.162 2.909 0.000) 21.361 2.327 ( 2.829 3.438 0.000) 4.452 2.408 ( 7.085 13.671 0.000) 15.397 2.505 ( 2.549 8.962 0.000) 9.318 2.662 ( 11.578 3.156 0.000) 12.000 2.770 ( 10.984 -0.420 0.000) 10.992 2.811 ( -0.858 -0.797 0.000) 1.171 3.324 ( 1.030 13.981 0.000) 14.019 3.863 ( 12.260 13.074 0.000) 17.923 4.165 ( 12.423 1.173 0.000) 12.478 4.750 ( -10.048 -4.121 0.000) 10.860 8.326 ( 4.736 -29.553 0.000) 29.930 8.390 ( 15.538 -23.935 0.000) 28.536 8.866 ( -15.059 -8.235 0.000) 17.164 10.652 ( 7.866 -1.473 0.000) 8.002 12.351 ( 5.381 13.587 0.000) 14.614 12.756 ( -5.928 3.740 0.000) 7.009 12.988 ( 2.670 -9.854 0.000) 10.209 13.219 ( -18.434 -22.762 0.000) 29.290 13.784 ( -6.298 -11.349 0.000) 12.979 15.387 ( 15.925 21.306 0.000) 26.600 15.802 ( -11.357 -6.214 0.000) 12.945 17.091 ( -2.564 14.554 0.000) 14.778 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 18.377 8.610 0.000) 20.294 1.848 ( 18.042 1.431 0.000) 18.098 2.357 ( 0.735 2.591 0.000) 2.694 2.538 ( 1.061 7.406 0.000) 7.482 2.550 ( 6.840 15.599 0.000) 17.033 2.798 ( 0.292 -0.279 0.000) 0.404 2.860 ( 7.272 1.070 0.000) 7.351 2.969 ( 7.013 -1.152 0.000) 7.107 3.288 ( -3.627 14.585 0.000) 15.029 4.130 ( 13.838 11.977 0.000) 18.302 4.432 ( 12.951 0.810 0.000) 12.977 4.593 ( -4.564 -2.815 0.000) 5.362 8.477 ( -6.750 -6.811 0.000) 9.589 8.588 ( 4.382 -44.357 0.000) 44.573 8.797 ( 23.448 -36.644 0.000) 43.503 10.752 ( 2.118 -17.371 0.000) 17.500 12.436 ( 1.578 16.223 0.000) 16.300 12.524 ( -12.951 -25.980 0.000) 29.030 12.856 ( -16.034 -23.185 0.000) 28.189 13.052 ( -1.202 5.054 0.000) 5.195 13.734 ( 2.140 -9.548 0.000) 9.785 15.573 ( -10.948 -1.931 0.000) 11.117 15.674 ( 12.311 23.613 0.000) 26.629 16.999 ( -5.766 20.612 0.000) 21.403 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 17.234 7.740 0.000) 18.892 2.142 ( 10.938 2.892 0.000) 11.314 2.369 ( 0.500 2.237 0.000) 2.292 2.553 ( 0.535 6.863 0.000) 6.884 2.672 ( 5.022 17.876 0.000) 18.568 2.816 ( 1.688 1.287 0.000) 2.122 2.957 ( 2.035 1.183 0.000) 2.354 3.015 ( -2.273 0.503 0.000) 2.328 3.214 ( -2.895 13.347 0.000) 13.658 4.392 ( 11.357 9.254 0.000) 14.650 4.576 ( 2.141 -4.228 0.000) 4.739 4.656 ( 8.911 1.022 0.000) 8.969 8.166 ( -14.722 -5.812 0.000) 15.828 8.928 ( 19.661 -50.046 0.000) 53.769 9.274 ( 22.393 -40.980 0.000) 46.699 10.732 ( -4.197 -32.422 0.000) 32.692 12.275 ( -11.494 -41.939 0.000) 43.485 12.328 ( -11.102 -15.905 0.000) 19.396 12.685 ( -1.211 9.956 0.000) 10.030 12.942 ( -7.612 4.979 0.000) 9.096 13.838 ( 6.460 -8.498 0.000) 10.674 15.377 ( -8.174 3.678 0.000) 8.964 15.875 ( 7.590 24.698 0.000) 25.838 16.885 ( -5.063 24.212 0.000) 24.735 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 3.462 3.721 0.000) 5.082 2.325 ( 9.479 7.794 0.000) 12.271 2.377 ( 0.355 2.051 0.000) 2.082 2.560 ( 0.194 6.762 0.000) 6.765 2.741 ( 1.605 20.277 0.000) 20.340 2.862 ( 2.441 1.607 0.000) 2.922 2.923 ( -4.659 0.556 0.000) 4.692 2.949 ( -1.937 5.048 0.000) 5.407 3.185 ( -0.380 10.262 0.000) 10.269 4.557 ( 4.434 7.361 0.000) 8.593 4.630 ( 2.027 -5.112 0.000) 5.499 4.779 ( 3.108 1.270 0.000) 3.358 7.953 ( -5.737 -7.737 0.000) 9.632 9.267 ( 11.096 -44.076 0.000) 45.451 9.622 ( 10.117 -40.263 0.000) 41.514 10.615 ( -5.273 -48.035 0.000) 48.323 12.091 ( -5.602 -52.943 0.000) 53.238 12.144 ( -5.209 -26.375 0.000) 26.885 12.692 ( 0.601 22.464 0.000) 22.472 12.817 ( -3.660 5.855 0.000) 6.905 13.941 ( 2.917 -10.630 0.000) 11.023 15.260 ( -3.084 8.536 0.000) 9.075 15.977 ( 2.540 25.074 0.000) 25.202 16.811 ( -1.959 25.901 0.000) 25.975 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 14.532 14.532 0.000) 20.552 1.623 ( 14.176 14.176 0.000) 20.048 2.386 ( 2.013 2.013 0.000) 2.847 2.670 ( 4.572 4.572 0.000) 6.466 2.671 ( 11.346 11.346 0.000) 16.046 2.717 ( 5.146 5.146 0.000) 7.278 2.800 ( -0.026 -0.026 0.000) 0.037 2.809 ( 5.304 5.304 0.000) 7.501 3.525 ( 4.444 4.444 0.000) 6.284 4.120 ( 12.420 12.420 0.000) 17.564 4.277 ( 10.085 10.085 0.000) 14.262 4.645 ( -6.004 -6.004 0.000) 8.491 7.852 ( -15.894 -15.894 0.000) 22.477 8.095 ( -4.912 -4.912 0.000) 6.947 8.661 ( -12.992 -12.992 0.000) 18.374 10.538 ( -7.895 -7.895 0.000) 11.166 12.368 ( -25.495 -25.495 0.000) 36.055 12.633 ( 12.920 12.920 0.000) 18.272 12.732 ( -25.212 -25.212 0.000) 35.655 13.167 ( 10.707 10.707 0.000) 15.142 13.586 ( -8.175 -8.175 0.000) 11.561 15.667 ( -6.680 -6.680 0.000) 9.446 15.791 ( 18.343 18.343 0.000) 25.940 17.284 ( 5.008 5.008 0.000) 7.082 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 16.708 12.316 0.000) 20.757 1.953 ( 17.047 9.056 0.000) 19.303 2.408 ( 0.570 2.296 0.000) 2.365 2.697 ( 0.287 7.934 0.000) 7.940 2.801 ( 1.457 0.732 0.000) 1.630 2.853 ( 7.475 13.261 0.000) 15.223 2.870 ( 6.481 0.072 0.000) 6.481 2.972 ( 8.894 2.569 0.000) 9.258 3.525 ( -2.889 7.847 0.000) 8.361 4.372 ( 12.230 11.394 0.000) 16.715 4.512 ( 11.871 7.659 0.000) 14.128 4.529 ( -4.777 -3.496 0.000) 5.920 7.688 ( -2.071 -38.281 0.000) 38.337 8.171 ( 11.268 -23.860 0.000) 26.387 8.374 ( -13.051 -9.096 0.000) 15.908 10.362 ( -10.209 -19.083 0.000) 21.642 11.864 ( -24.218 -34.291 0.000) 41.981 12.206 ( -25.644 -29.895 0.000) 39.387 12.864 ( 9.354 14.175 0.000) 16.983 13.213 ( -7.039 6.303 0.000) 9.448 13.530 ( 3.390 -11.179 0.000) 11.682 15.550 ( -4.595 0.032 0.000) 4.595 16.112 ( 13.375 19.405 0.000) 23.568 17.319 ( -0.787 11.118 0.000) 11.146 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 16.323 10.598 0.000) 19.462 2.254 ( 11.852 8.133 0.000) 14.374 2.418 ( 0.486 2.627 0.000) 2.672 2.699 ( 0.024 7.243 0.000) 7.243 2.840 ( 2.459 1.432 0.000) 2.845 2.960 ( 2.170 6.743 0.000) 7.083 2.974 ( 3.644 0.379 0.000) 3.664 3.118 ( 5.310 13.020 0.000) 14.061 3.453 ( -3.556 9.482 0.000) 10.127 4.481 ( 0.112 -4.979 0.000) 4.981 4.593 ( 9.323 10.230 0.000) 13.841 4.721 ( 8.476 5.825 0.000) 10.285 7.622 ( -7.455 -46.666 0.000) 47.258 8.310 ( 9.964 -12.511 0.000) 15.994 8.487 ( 18.283 -35.337 0.000) 39.786 10.081 ( -18.748 -29.207 0.000) 34.706 11.408 ( -20.605 -41.257 0.000) 46.116 11.754 ( -17.745 -34.400 0.000) 38.708 13.010 ( 5.302 15.398 0.000) 16.285 13.013 ( -10.416 0.387 0.000) 10.423 13.613 ( 3.391 -14.111 0.000) 14.513 15.486 ( -1.862 7.086 0.000) 7.327 16.326 ( 7.887 19.597 0.000) 21.125 17.281 ( -2.347 14.992 0.000) 15.174 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 3.811 8.554 0.000) 9.364 2.423 ( 0.350 2.475 0.000) 2.499 2.507 ( 9.646 10.063 0.000) 13.940 2.700 ( 0.007 6.680 0.000) 6.680 2.888 ( 1.721 1.479 0.000) 2.269 2.932 ( -3.487 2.626 0.000) 4.365 3.016 ( 0.785 1.780 0.000) 1.945 3.189 ( 1.843 21.352 0.000) 21.432 3.400 ( -1.446 9.893 0.000) 9.998 4.508 ( 1.443 -6.890 0.000) 7.040 4.728 ( 3.608 9.330 0.000) 10.003 4.839 ( 3.022 4.931 0.000) 5.783 7.465 ( -5.226 -42.141 0.000) 42.464 8.665 ( 18.758 -14.755 0.000) 23.866 8.805 ( 10.186 -39.631 0.000) 40.919 9.643 ( -20.226 -44.621 0.000) 48.991 11.082 ( -9.789 -45.418 0.000) 46.461 11.523 ( -5.413 -35.265 0.000) 35.678 12.852 ( -4.538 -2.297 0.000) 5.086 13.080 ( 1.706 15.812 0.000) 15.904 13.656 ( 0.991 -17.445 0.000) 17.473 15.467 ( -0.344 11.438 0.000) 11.443 16.430 ( 2.576 19.517 0.000) 19.686 17.243 ( -1.101 16.803 0.000) 16.839 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 14.525 14.525 0.000) 20.542 2.192 ( 13.718 13.718 0.000) 19.401 2.446 ( 1.510 1.510 0.000) 2.135 2.825 ( 1.904 1.904 0.000) 2.693 2.830 ( 3.218 3.218 0.000) 4.550 2.883 ( 2.843 2.843 0.000) 4.020 3.003 ( 4.226 4.226 0.000) 5.976 3.151 ( 12.532 12.532 0.000) 17.723 3.602 ( 0.650 0.650 0.000) 0.919 4.454 ( -3.844 -3.844 0.000) 5.437 4.592 ( 10.685 10.685 0.000) 15.111 4.705 ( 10.019 10.019 0.000) 14.169 7.065 ( -23.781 -23.781 0.000) 33.631 7.873 ( -5.703 -5.703 0.000) 8.065 8.155 ( -10.600 -10.600 0.000) 14.991 10.018 ( -15.964 -15.964 0.000) 22.576 11.209 ( -30.240 -30.240 0.000) 42.766 11.564 ( -32.195 -32.195 0.000) 45.531 13.110 ( 9.878 9.878 0.000) 13.969 13.252 ( -8.908 -8.908 0.000) 12.598 13.299 ( -4.777 -4.777 0.000) 6.756 15.580 ( 2.768 2.768 0.000) 3.915 16.443 ( 13.486 13.486 0.000) 19.072 17.462 ( 3.797 3.797 0.000) 5.370 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 7.867 6.567 0.000) 10.248 2.457 ( 11.350 11.458 0.000) 16.128 2.496 ( 7.697 8.317 0.000) 11.332 2.829 ( -0.663 5.246 0.000) 5.288 2.882 ( 2.694 2.717 0.000) 3.826 2.971 ( 4.018 -0.590 0.000) 4.061 3.058 ( 0.520 5.051 0.000) 5.078 3.408 ( 12.163 13.568 0.000) 18.222 3.587 ( -1.437 4.193 0.000) 4.432 4.386 ( -2.505 -4.221 0.000) 4.908 4.790 ( 8.567 9.364 0.000) 12.692 4.879 ( 6.900 8.857 0.000) 11.227 6.692 ( -14.496 -42.579 0.000) 44.979 7.907 ( 7.433 -21.580 0.000) 22.824 8.068 ( 4.661 -12.347 0.000) 13.198 9.634 ( -24.525 -15.237 0.000) 28.874 10.666 ( -23.202 -31.804 0.000) 39.368 10.998 ( -21.570 -39.823 0.000) 45.290 12.967 ( -14.175 -4.226 0.000) 14.792 13.263 ( 5.420 9.746 0.000) 11.152 13.274 ( -1.211 -19.022 0.000) 19.060 15.646 ( 3.297 8.229 0.000) 8.865 16.655 ( 7.654 13.162 0.000) 15.225 17.498 ( 0.318 7.039 0.000) 7.046 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 0.508 2.344 0.000) 2.399 2.614 ( 3.947 10.986 0.000) 11.673 2.723 ( 8.994 11.178 0.000) 14.347 2.816 ( -0.409 4.716 0.000) 4.734 2.930 ( 1.615 2.698 0.000) 3.144 3.020 ( -3.364 6.324 0.000) 7.163 3.025 ( 1.369 -0.704 0.000) 1.539 3.563 ( -0.765 6.276 0.000) 6.323 3.589 ( 4.833 17.748 0.000) 18.394 4.362 ( -0.137 -7.210 0.000) 7.211 4.918 ( 3.619 9.232 0.000) 9.916 4.971 ( 2.187 7.728 0.000) 8.031 6.478 ( -5.997 -51.025 0.000) 51.376 8.074 ( 6.212 -32.104 0.000) 32.699 8.380 ( 25.159 -19.308 0.000) 31.714 9.024 ( -33.554 -13.250 0.000) 36.075 10.317 ( -9.943 -29.842 0.000) 31.455 10.733 ( -5.690 -42.689 0.000) 43.067 12.749 ( -6.178 -7.142 0.000) 9.443 13.253 ( -0.641 -21.974 0.000) 21.984 13.333 ( 1.713 9.592 0.000) 9.743 15.696 ( 1.399 10.818 0.000) 10.908 16.756 ( 2.446 12.875 0.000) 13.105 17.495 ( -0.245 8.654 0.000) 8.658 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 1.721 1.721 0.000) 2.434 2.681 ( 9.854 9.854 0.000) 13.935 2.734 ( 12.332 12.332 0.000) 17.440 2.902 ( 1.415 1.415 0.000) 2.002 2.928 ( 1.816 1.816 0.000) 2.568 2.976 ( 1.887 1.887 0.000) 2.668 3.152 ( 3.303 3.303 0.000) 4.671 3.641 ( 1.562 1.562 0.000) 2.209 3.664 ( 12.406 12.406 0.000) 17.545 4.311 ( -3.495 -3.495 0.000) 4.942 4.966 ( 7.824 7.824 0.000) 11.065 5.039 ( 6.423 6.423 0.000) 9.083 5.957 ( -29.774 -29.774 0.000) 42.107 7.618 ( -7.963 -7.963 0.000) 11.261 7.905 ( -1.223 -1.223 0.000) 1.730 9.375 ( -14.661 -14.661 0.000) 20.733 10.148 ( -19.346 -19.346 0.000) 27.360 10.232 ( -32.439 -32.439 0.000) 45.876 12.856 ( -10.449 -10.449 0.000) 14.777 12.901 ( -12.386 -12.386 0.000) 17.517 13.410 ( 5.156 5.156 0.000) 7.292 15.796 ( 6.220 6.220 0.000) 8.796 16.859 ( 7.272 7.272 0.000) 10.284 17.587 ( 2.362 2.362 0.000) 3.340 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 0.603 1.685 0.000) 1.789 2.821 ( 3.704 8.401 0.000) 9.181 2.891 ( -1.010 2.984 0.000) 3.151 2.943 ( 7.120 10.177 0.000) 12.420 2.982 ( 2.429 1.491 0.000) 2.851 3.008 ( 0.558 0.273 0.000) 0.621 3.169 ( -1.106 7.518 0.000) 7.599 3.660 ( 0.415 3.568 0.000) 3.592 3.890 ( 8.223 12.039 0.000) 14.579 4.238 ( -3.346 -4.554 0.000) 5.651 5.088 ( 3.834 7.430 0.000) 8.361 5.122 ( 1.636 6.553 0.000) 6.754 5.531 ( -11.397 -40.931 0.000) 42.489 7.539 ( -1.208 -20.707 0.000) 20.743 8.043 ( 11.814 -9.083 0.000) 14.902 8.948 ( -22.324 0.607 0.000) 22.332 9.846 ( -7.004 -43.830 0.000) 44.386 9.891 ( -6.271 -12.907 0.000) 14.350 12.598 ( -7.909 -7.051 0.000) 10.596 12.811 ( -1.926 -20.643 0.000) 20.732 13.477 ( 1.593 4.938 0.000) 5.189 15.883 ( 2.274 7.439 0.000) 7.778 16.954 ( 2.288 7.018 0.000) 7.381 17.611 ( 0.440 3.439 0.000) 3.467 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( 0.612 0.612 0.000) 0.865 2.912 ( 1.590 1.590 0.000) 2.248 2.926 ( 0.050 0.050 0.000) 0.070 3.016 ( 2.430 2.430 0.000) 3.436 3.034 ( 0.837 0.837 0.000) 1.184 3.100 ( 4.558 4.558 0.000) 6.447 3.281 ( 2.903 2.903 0.000) 4.106 3.708 ( 1.213 1.213 0.000) 1.716 4.077 ( 6.987 6.987 0.000) 9.881 4.181 ( -2.373 -2.373 0.000) 3.356 4.919 ( -17.376 -17.376 0.000) 24.573 5.201 ( 3.376 3.376 0.000) 4.775 5.214 ( 2.203 2.203 0.000) 3.115 7.254 ( -7.267 -7.267 0.000) 10.277 8.057 ( 7.425 7.425 0.000) 10.500 8.937 ( -6.056 -6.056 0.000) 8.564 9.110 ( -20.412 -20.412 0.000) 28.867 9.752 ( -2.412 -2.412 0.000) 3.412 12.493 ( -5.909 -5.909 0.000) 8.356 12.493 ( -6.064 -6.064 0.000) 8.575 13.540 ( 1.498 1.498 0.000) 2.118 15.986 ( 2.622 2.622 0.000) 3.708 17.045 ( 2.192 2.192 0.000) 3.100 17.651 ( 0.812 0.812 0.000) 1.149 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 0.000 0.000 17.167) 17.167 0.328 ( 0.000 0.000 17.167) 17.167 0.550 ( 0.000 0.000 28.388) 28.388 1.704 ( -0.000 0.000 -6.813) 6.813 1.704 ( 0.000 0.000 -6.813) 6.813 2.326 ( -0.000 0.000 1.979) 1.979 2.326 ( -0.000 -0.000 1.979) 1.979 3.097 ( 0.000 0.000 0.135) 0.135 3.097 ( 0.000 -0.000 0.135) 0.135 3.221 ( 0.000 0.000 -14.790) 14.790 3.932 ( 0.000 0.000 8.848) 8.848 5.685 ( 0.000 0.000 -0.209) 0.209 8.307 ( -0.000 0.000 0.737) 0.737 8.307 ( 0.000 -0.000 0.737) 0.737 8.775 ( 0.000 0.000 -0.902) 0.902 8.775 ( 0.000 0.000 -0.902) 0.902 9.432 ( 0.000 0.000 0.394) 0.394 13.506 ( -0.000 0.000 -0.189) 0.189 14.235 ( 0.000 0.000 -0.540) 0.540 14.235 ( 0.000 0.000 -0.540) 0.540 14.490 ( 0.000 0.000 0.616) 0.616 14.490 ( 0.000 0.000 0.616) 0.616 15.462 ( 0.000 0.000 3.900) 3.900 16.576 ( -0.000 -0.000 -0.447) 0.447 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 8.678 0.000 14.443) 16.850 0.699 ( 25.953 0.000 7.685) 27.067 0.981 ( 35.528 0.000 9.232) 36.708 1.755 ( 4.808 0.000 -6.330) 7.949 1.848 ( 12.623 0.000 -4.134) 13.282 2.335 ( 0.803 0.000 1.880) 2.044 2.403 ( 4.983 0.000 -1.209) 5.127 2.850 ( -9.055 0.000 4.301) 10.025 3.087 ( -0.949 0.000 0.120) 0.957 3.200 ( 5.349 0.000 -0.043) 5.350 3.861 ( 0.606 0.000 2.746) 2.812 5.497 ( -13.909 0.000 2.242) 14.088 8.440 ( 13.003 0.000 0.708) 13.022 8.911 ( 13.348 0.000 -0.856) 13.376 8.972 ( 16.856 0.000 0.692) 16.871 9.404 ( -1.950 0.000 0.603) 2.041 10.310 ( 85.163 0.000 -70.555) 110.593 13.454 ( -13.130 0.000 10.221) 16.639 13.584 ( -32.593 0.000 35.568) 48.243 14.194 ( -4.109 0.000 -0.442) 4.133 14.360 ( 7.427 0.000 5.986) 9.539 14.465 ( -2.471 0.000 0.521) 2.526 16.036 ( 15.739 0.000 -37.721) 40.873 16.536 ( -2.360 0.000 -2.896) 3.736 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 15.910 0.000 4.493) 16.533 1.207 ( 23.470 0.000 3.866) 23.786 1.697 ( 33.155 0.000 0.589) 33.160 1.878 ( 6.874 0.000 -5.117) 8.570 2.132 ( 13.302 0.000 2.477) 13.531 2.357 ( 1.300 0.000 1.571) 2.039 2.516 ( 7.847 0.000 -3.470) 8.579 2.819 ( 2.718 0.000 1.780) 3.249 3.059 ( -1.805 0.000 0.082) 1.807 3.332 ( 7.198 0.000 -0.027) 7.198 3.947 ( 8.006 0.000 -1.467) 8.140 5.174 ( -16.990 0.000 2.603) 17.188 8.811 ( 23.185 0.000 0.625) 23.194 9.142 ( -6.182 0.000 4.200) 7.474 9.295 ( 24.205 0.000 -0.725) 24.216 9.560 ( 21.259 0.000 0.430) 21.263 11.389 ( 33.717 0.000 -34.527) 48.259 12.858 ( -26.215 0.000 33.442) 42.492 13.453 ( -2.014 0.000 -1.137) 2.312 14.070 ( -8.215 0.000 -0.182) 8.217 14.392 ( -4.774 0.000 0.269) 4.782 14.558 ( 11.368 0.000 6.577) 13.134 16.072 ( -6.711 0.000 -15.943) 17.298 16.491 ( -3.584 0.000 -12.025) 12.548 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 19.142 0.000 0.007) 19.142 1.627 ( 18.149 0.000 2.217) 18.284 2.015 ( 6.394 0.000 -3.559) 7.318 2.208 ( 12.935 0.000 -3.379) 13.369 2.362 ( 13.483 0.000 4.296) 14.151 2.384 ( 1.323 0.000 1.045) 1.686 2.728 ( 9.951 0.000 -3.837) 10.665 2.903 ( 6.434 0.000 4.175) 7.670 3.016 ( -2.468 0.000 0.038) 2.468 3.508 ( 11.395 0.000 -1.918) 11.555 4.168 ( 13.014 0.000 -2.421) 13.237 4.859 ( -13.268 0.000 2.803) 13.560 8.894 ( -16.422 0.000 4.434) 17.010 9.339 ( 28.355 0.000 0.501) 28.359 9.857 ( 30.906 0.000 -0.529) 30.910 10.026 ( 22.341 0.000 1.281) 22.378 11.883 ( 16.546 0.000 -11.828) 20.339 12.440 ( -15.046 0.000 14.299) 20.757 13.441 ( 1.367 0.000 -2.852) 3.162 13.864 ( -12.251 0.000 0.158) 12.252 14.276 ( -6.669 0.000 -0.069) 6.670 14.794 ( 11.750 0.000 6.753) 13.552 15.875 ( -11.988 0.000 -4.261) 12.722 16.367 ( -8.389 0.000 -11.211) 14.003 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 19.868 0.000 -0.882) 19.887 1.939 ( 13.068 0.000 1.175) 13.121 2.128 ( 4.768 0.000 -1.915) 5.139 2.310 ( 1.749 0.000 1.008) 2.019 2.407 ( 0.863 0.000 0.379) 0.942 2.594 ( 5.999 0.000 -4.762) 7.659 2.827 ( 2.079 0.000 -0.997) 2.306 2.962 ( -2.787 0.000 0.006) 2.787 3.080 ( 7.783 0.000 6.224) 9.966 3.802 ( 16.845 0.000 -3.889) 17.288 4.433 ( 12.575 0.000 -2.108) 12.750 4.678 ( -4.031 0.000 2.151) 4.569 8.522 ( -19.537 0.000 1.938) 19.633 9.911 ( 27.478 0.000 0.366) 27.480 10.421 ( 16.627 0.000 0.889) 16.651 10.507 ( 32.887 0.000 -0.313) 32.889 11.991 ( -5.400 0.000 3.096) 6.225 12.334 ( 4.274 0.000 -1.375) 4.490 13.525 ( 7.094 0.000 -3.492) 7.907 13.579 ( -15.929 0.000 0.503) 15.937 14.130 ( -7.646 0.000 -0.419) 7.657 15.015 ( 9.906 0.000 6.959) 12.106 15.606 ( -14.481 0.000 -0.374) 14.486 16.176 ( -10.005 0.000 -7.368) 12.426 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 18.331 0.000 0.155) 18.332 2.156 ( 8.508 0.000 0.227) 8.511 2.205 ( 3.052 0.000 -0.344) 3.072 2.328 ( 0.416 0.000 0.566) 0.702 2.415 ( -0.065 0.000 -0.193) 0.204 2.628 ( -0.896 0.000 -3.270) 3.390 2.840 ( -1.467 0.000 -5.455) 5.649 2.908 ( -2.462 0.000 -0.009) 2.462 3.160 ( 0.974 0.000 8.606) 8.661 4.127 ( 14.064 0.000 -5.592) 15.135 4.649 ( 8.351 0.000 -1.482) 8.482 4.686 ( 3.603 0.000 1.464) 3.889 8.153 ( -16.032 0.000 -2.446) 16.218 10.403 ( 20.399 0.000 0.261) 20.401 10.690 ( 10.083 0.000 0.501) 10.095 11.146 ( 29.639 0.000 -0.161) 29.639 11.855 ( -6.116 0.000 0.137) 6.117 12.431 ( 3.668 0.000 0.792) 3.752 13.233 ( -17.956 0.000 0.815) 17.974 13.711 ( 10.544 0.000 -2.576) 10.854 13.981 ( -6.696 0.000 -0.715) 6.734 15.182 ( 6.380 0.000 7.308) 9.701 15.312 ( -13.969 0.000 0.036) 13.969 15.990 ( -7.899 0.000 -4.034) 8.869 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 10.046 0.000 3.029) 10.493 2.240 ( 1.033 0.000 0.106) 1.038 2.292 ( 3.966 0.000 -0.066) 3.967 2.334 ( 0.250 0.000 0.123) 0.278 2.403 ( -1.027 0.000 -0.304) 1.071 2.601 ( -1.227 0.000 -1.857) 2.225 2.771 ( -3.881 0.000 -9.676) 10.425 2.870 ( -1.060 0.000 -0.016) 1.061 3.162 ( -0.128 0.000 8.942) 8.943 4.328 ( 5.295 0.000 -6.852) 8.660 4.754 ( 2.634 0.000 1.031) 2.829 4.767 ( 2.680 0.000 -0.778) 2.790 7.920 ( -6.230 0.000 -5.691) 8.438 10.694 ( 7.678 0.000 0.211) 7.681 10.826 ( 3.388 0.000 0.485) 3.423 11.631 ( 15.559 0.000 -0.197) 15.560 11.770 ( -2.177 0.000 -1.955) 2.926 12.476 ( 0.992 0.000 2.381) 2.580 12.910 ( -11.410 0.000 1.114) 11.464 13.880 ( -2.806 0.000 -0.893) 2.945 13.894 ( 5.892 0.000 -1.125) 5.999 15.087 ( -6.812 0.000 -0.691) 6.847 15.268 ( 2.144 0.000 7.452) 7.755 15.877 ( -2.983 0.000 -2.194) 3.703 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 7.213 7.213 11.166) 15.124 0.629 ( 11.161 11.161 8.567) 17.959 1.424 ( 28.706 28.706 3.970) 40.791 1.833 ( 6.079 6.079 -7.273) 11.261 1.938 ( 9.335 9.335 -0.964) 13.236 2.373 ( 2.416 2.416 2.171) 4.048 2.437 ( 3.240 3.240 -1.968) 4.987 2.804 ( -1.373 -1.373 1.795) 2.644 3.114 ( -1.010 -1.010 -0.221) 1.445 3.246 ( 7.150 7.150 0.258) 10.115 3.867 ( 1.247 1.247 0.921) 1.989 5.389 ( -10.095 -10.095 2.379) 14.474 8.301 ( -0.402 -0.402 1.231) 1.357 8.684 ( -4.659 -4.659 -0.335) 6.597 9.363 ( -3.554 -3.554 1.036) 5.131 9.444 ( 27.481 27.481 1.040) 38.878 11.002 ( 43.228 43.228 -52.264) 80.429 13.260 ( -23.175 -23.175 44.770) 55.484 13.436 ( -3.874 -3.874 -0.973) 5.564 14.072 ( -8.139 -8.139 -0.183) 11.512 14.337 ( -7.319 -7.319 0.605) 10.368 14.514 ( 11.049 11.049 5.940) 16.717 16.199 ( 3.572 3.572 -25.192) 25.693 16.566 ( 4.635 4.635 -13.364) 14.885 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 14.947 6.650 3.203) 16.670 1.049 ( 24.597 -6.483 4.715) 25.870 1.961 ( 12.405 11.749 -4.701) 17.720 1.981 ( 18.858 15.323 -1.409) 24.339 2.176 ( 12.289 4.512 3.636) 13.587 2.421 ( 2.663 5.206 2.050) 6.196 2.532 ( 7.249 1.685 -3.095) 8.060 2.824 ( 2.294 0.634 0.857) 2.530 3.084 ( -1.116 2.690 -1.133) 3.125 3.421 ( 8.867 8.390 0.047) 12.208 3.944 ( 7.227 -0.007 -1.329) 7.348 5.127 ( -14.810 -4.679 2.749) 15.772 8.507 ( 18.710 -20.714 1.036) 27.932 8.740 ( 8.832 -23.733 0.871) 25.338 9.239 ( -8.015 -3.301 1.644) 8.822 10.010 ( 27.292 26.280 1.853) 37.933 11.695 ( 26.177 23.533 -25.423) 43.421 12.809 ( -19.450 -4.040 28.045) 34.367 13.357 ( -3.856 -9.073 -1.717) 10.007 13.888 ( -10.380 -14.046 0.325) 17.468 14.203 ( -6.558 -13.496 0.510) 15.013 14.761 ( 13.041 15.662 6.242) 21.315 16.109 ( -9.336 -1.284 -7.057) 11.773 16.646 ( 1.008 13.964 -18.663) 23.331 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 18.574 5.077 -0.154) 19.256 1.520 ( 21.250 -6.771 2.259) 22.417 2.109 ( 6.783 8.653 -4.775) 11.987 2.272 ( 5.709 4.237 0.682) 7.142 2.391 ( 5.603 5.083 3.316) 8.260 2.540 ( 11.675 10.224 0.252) 15.521 2.733 ( 9.536 0.619 -3.720) 10.255 2.872 ( 3.816 -2.366 2.957) 5.376 3.072 ( -0.365 6.202 -0.889) 6.276 3.611 ( 11.197 9.551 -1.551) 14.799 4.157 ( 12.986 -0.873 -1.996) 13.168 4.839 ( -12.642 -1.929 2.804) 13.092 8.836 ( -8.171 -9.181 4.257) 13.007 8.981 ( 26.734 -29.545 0.732) 39.851 9.198 ( 12.003 -32.197 -0.498) 34.365 10.514 ( 22.520 18.714 1.366) 29.312 12.077 ( 10.894 15.102 -5.168) 19.325 12.522 ( -7.604 9.055 8.030) 14.293 13.300 ( -1.384 -14.134 -3.341) 14.589 13.647 ( -13.647 -18.028 0.743) 22.623 14.065 ( -6.994 -15.421 0.372) 16.937 15.025 ( 12.856 18.842 6.211) 23.641 15.882 ( -12.743 -1.644 -1.626) 12.952 16.597 ( -5.354 19.505 -12.725) 23.896 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 19.564 4.200 -0.725) 20.023 1.887 ( 15.162 -3.561 0.960) 15.604 2.232 ( 5.262 9.208 -3.178) 11.072 2.331 ( 1.374 2.109 1.358) 2.860 2.442 ( 1.266 4.871 1.743) 5.326 2.727 ( 3.744 8.572 -3.793) 10.093 2.822 ( 3.269 -0.145 -0.686) 3.344 2.976 ( 0.822 1.291 -1.203) 1.947 3.094 ( 4.039 2.800 4.969) 6.989 3.888 ( 15.607 8.182 -3.403) 17.947 4.424 ( 12.764 -0.656 -1.705) 12.894 4.662 ( -4.301 -1.627 2.142) 5.073 8.525 ( -18.598 -0.030 1.874) 18.693 9.538 ( 27.400 -33.001 0.477) 42.896 9.579 ( 21.414 -48.239 0.350) 52.779 10.916 ( 17.607 5.581 -0.010) 18.470 12.122 ( -2.890 13.717 3.886) 14.547 12.517 ( 3.719 14.148 -1.780) 14.737 13.292 ( -2.930 -21.597 -3.396) 22.058 13.350 ( -13.276 -20.458 0.548) 24.395 13.945 ( -3.868 -12.176 -0.026) 12.776 15.264 ( 10.645 20.874 6.349) 24.277 15.608 ( -14.158 -0.814 0.033) 14.182 16.458 ( -7.709 23.446 -7.475) 25.788 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 18.197 3.767 0.239) 18.585 2.131 ( 9.137 -1.593 0.013) 9.275 2.317 ( 2.991 7.688 -1.122) 8.325 2.350 ( 0.955 4.330 -0.293) 4.443 2.456 ( 0.106 5.396 1.090) 5.506 2.740 ( -0.419 6.869 -1.727) 7.095 2.866 ( -0.488 2.899 -5.239) 6.007 2.933 ( -3.184 3.630 -1.034) 4.939 3.152 ( 0.877 -0.519 7.523) 7.592 4.189 ( 13.053 6.000 -4.890) 15.175 4.644 ( 8.356 -0.333 -1.097) 8.434 4.662 ( 3.496 -2.291 1.396) 4.407 8.165 ( -15.757 0.909 -2.274) 15.946 9.973 ( 16.781 -49.429 0.448) 52.202 10.045 ( 21.540 -31.936 0.527) 38.525 11.225 ( 12.930 -13.004 -1.099) 18.371 12.081 ( -0.010 22.418 1.325) 22.458 12.580 ( 2.354 9.760 0.424) 10.049 12.983 ( -17.722 -20.918 1.029) 27.435 13.265 ( -5.085 -35.224 -1.862) 35.638 13.952 ( 4.530 -3.749 -0.868) 5.944 15.328 ( -12.707 1.460 -0.066) 12.791 15.444 ( 6.725 21.962 6.703) 23.927 16.311 ( -6.355 26.200 -4.175) 27.281 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 10.193 3.680 2.531) 11.129 2.255 ( 3.113 -1.558 -0.835) 3.580 2.344 ( 0.451 1.251 0.069) 1.331 2.382 ( 1.487 12.552 -0.332) 12.644 2.447 ( -0.759 5.009 0.133) 5.068 2.725 ( -1.475 8.106 -2.518) 8.616 2.816 ( -2.451 5.158 -6.674) 8.784 2.876 ( -1.937 1.124 -0.409) 2.276 3.156 ( 0.031 -0.383 7.376) 7.386 4.376 ( 4.942 4.703 -5.956) 9.056 4.729 ( 2.385 -2.592 1.313) 3.759 4.764 ( 2.973 -0.075 -0.803) 3.081 7.936 ( -6.161 1.122 -5.311) 8.211 10.211 ( 6.253 -45.155 0.235) 45.587 10.359 ( 8.494 -29.907 0.486) 31.094 11.414 ( 5.107 -29.171 -1.565) 29.656 12.133 ( 4.145 28.402 0.347) 28.705 12.618 ( 1.243 9.898 1.702) 10.120 12.666 ( -11.332 -19.523 1.166) 22.603 13.152 ( -4.205 -46.988 -0.828) 47.183 14.061 ( 4.109 -1.179 -0.752) 4.340 15.127 ( -5.949 4.014 -0.690) 7.210 15.537 ( 2.328 22.670 6.928) 23.819 16.220 ( -2.428 27.691 -2.632) 27.921 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 12.817 12.817 1.082) 18.158 1.111 ( 12.668 12.668 4.384) 18.444 2.150 ( 9.047 9.047 -8.377) 15.293 2.258 ( 7.111 7.111 2.216) 10.298 2.363 ( 14.042 14.042 2.532) 20.018 2.526 ( 5.158 5.158 3.143) 7.942 2.596 ( 5.450 5.450 -1.134) 7.791 2.834 ( -0.148 -0.148 0.829) 0.855 3.178 ( 6.155 6.155 -5.059) 10.068 3.633 ( 11.484 11.484 0.411) 16.246 3.976 ( 4.366 4.366 -1.252) 6.301 4.985 ( -9.248 -9.248 2.963) 13.409 8.255 ( -2.307 -2.307 1.655) 3.658 8.386 ( -10.208 -10.208 0.546) 14.446 9.126 ( -8.491 -8.491 1.963) 12.168 10.449 ( 16.512 16.512 3.156) 23.563 12.136 ( 17.991 17.991 -8.912) 26.958 12.752 ( -0.206 -0.206 12.268) 12.272 13.123 ( -12.917 -12.917 -2.483) 18.436 13.577 ( -16.518 -16.518 0.384) 23.363 13.963 ( -10.029 -10.029 1.081) 14.224 15.101 ( 17.392 17.392 5.908) 25.296 15.999 ( -8.436 -8.436 -1.863) 12.075 16.897 ( 8.679 8.679 -16.853) 20.849 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 16.831 10.608 -0.242) 19.896 1.469 ( 20.341 3.002 2.766) 20.747 2.312 ( 6.376 9.845 -7.211) 13.768 2.351 ( 3.372 4.055 1.665) 5.531 2.554 ( 4.090 10.105 3.263) 11.379 2.676 ( 10.356 3.708 1.343) 11.082 2.763 ( 8.047 2.214 -0.806) 8.385 2.828 ( 1.855 -1.614 1.904) 3.110 3.274 ( 2.103 12.128 -5.236) 13.376 3.855 ( 11.215 13.709 -0.680) 17.725 4.154 ( 12.608 1.516 -1.085) 12.745 4.779 ( -10.281 -4.141 2.792) 11.429 8.334 ( 5.502 -30.605 0.645) 31.102 8.404 ( 14.713 -23.523 1.547) 27.789 8.885 ( -15.354 -7.875 1.935) 17.364 10.678 ( 6.960 -1.155 2.558) 7.504 12.384 ( 7.321 15.063 3.365) 17.083 12.742 ( -7.507 1.615 -1.310) 7.789 12.952 ( 1.435 -9.675 -3.647) 10.438 13.227 ( -18.103 -22.907 0.720) 29.206 13.794 ( -6.543 -11.225 1.007) 13.032 15.440 ( 15.858 21.037 5.554) 26.924 15.799 ( -10.969 -5.917 -0.254) 12.465 16.981 ( 0.186 16.045 -11.092) 19.507 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 18.552 8.829 -0.335) 20.549 1.859 ( 17.353 1.674 1.193) 17.474 2.363 ( 0.735 2.833 0.409) 2.955 2.452 ( 4.873 9.412 -5.026) 11.730 2.620 ( 3.263 12.165 3.728) 13.135 2.791 ( 0.161 -0.214 -0.747) 0.793 2.858 ( 6.627 2.370 -0.183) 7.041 2.981 ( 6.985 -0.443 1.247) 7.109 3.262 ( -2.408 12.240 -2.671) 12.757 4.105 ( 13.191 12.564 -2.352) 18.368 4.424 ( 13.086 1.262 -0.757) 13.169 4.616 ( -4.901 -2.776 2.140) 6.026 8.499 ( -11.262 -4.664 2.088) 12.366 8.578 ( 8.286 -47.090 -0.750) 47.820 8.810 ( 22.769 -36.289 1.136) 42.856 10.756 ( 1.056 -17.201 0.383) 17.237 12.465 ( 0.104 13.904 2.813) 14.186 12.508 ( -12.356 -24.682 -1.377) 27.636 12.866 ( -15.281 -22.375 0.946) 27.112 13.028 ( -0.003 5.616 -2.513) 6.153 13.733 ( 1.413 -9.669 -0.065) 9.772 15.573 ( -10.961 -1.925 0.048) 11.129 15.727 ( 12.309 23.097 5.443) 26.732 16.935 ( -4.014 21.243 -6.597) 22.603 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 17.593 7.621 0.226) 19.174 2.141 ( 10.401 3.122 -0.129) 10.860 2.372 ( 0.270 2.180 0.301) 2.217 2.523 ( 2.352 7.868 -2.689) 8.641 2.687 ( 3.075 15.672 1.253) 16.020 2.809 ( 1.728 1.457 -0.736) 2.377 2.933 ( 0.341 4.100 -1.636) 4.428 3.038 ( -0.954 1.892 1.387) 2.532 3.211 ( -2.085 9.185 -0.258) 9.422 4.354 ( 10.712 9.886 -3.362) 14.959 4.595 ( 2.238 -4.023 1.583) 4.868 4.651 ( 9.019 1.399 -0.509) 9.141 8.146 ( -16.157 -5.781 -1.999) 17.276 8.935 ( 19.559 -49.758 0.686) 53.468 9.281 ( 22.276 -40.961 0.711) 46.632 10.721 ( -4.523 -32.297 -1.044) 32.629 12.264 ( -11.112 -41.337 -0.947) 42.815 12.341 ( -11.312 -16.643 1.183) 20.158 12.701 ( -1.505 10.257 1.587) 10.487 12.942 ( -6.813 5.136 -0.026) 8.532 13.829 ( 6.401 -8.508 -0.880) 10.683 15.373 ( -8.400 3.539 -0.330) 9.121 15.930 ( 7.670 24.110 5.582) 25.909 16.847 ( -4.160 24.407 -3.966) 25.075 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 3.355 3.680 -1.375) 5.166 2.342 ( 9.480 7.134 1.518) 11.962 2.377 ( 0.684 2.151 0.069) 2.258 2.554 ( 0.803 6.904 -0.579) 6.975 2.731 ( 1.149 17.330 -1.377) 17.423 2.845 ( 0.309 5.161 -1.562) 5.401 2.878 ( -3.071 3.494 -1.898) 5.024 2.996 ( -1.966 5.392 2.196) 6.146 3.189 ( -0.255 6.057 0.562) 6.088 4.506 ( 3.991 7.625 -3.933) 9.463 4.655 ( 2.285 -4.298 1.399) 5.065 4.775 ( 3.165 1.517 -0.336) 3.526 7.911 ( -6.333 -6.800 -4.087) 10.152 9.270 ( 10.876 -44.129 0.247) 45.450 9.628 ( 10.065 -40.334 0.549) 41.574 10.603 ( -5.133 -47.996 -1.109) 48.283 12.086 ( -5.400 -51.226 -0.250) 51.510 12.157 ( -5.175 -27.639 1.092) 28.141 12.702 ( 0.393 22.672 0.930) 22.695 12.826 ( -3.499 5.437 0.859) 6.523 13.933 ( 2.981 -10.690 -0.789) 11.126 15.253 ( -3.194 8.492 -0.715) 9.101 16.033 ( 2.569 24.418 5.699) 25.205 16.785 ( -1.684 25.904 -2.815) 26.111 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 14.657 14.657 -0.051) 20.728 1.647 ( 13.843 13.843 2.497) 19.736 2.397 ( 1.588 1.588 1.121) 2.510 2.504 ( 7.783 7.783 -9.649) 14.637 2.718 ( 4.892 4.892 0.131) 6.919 2.790 ( 0.185 0.185 -0.782) 0.824 2.794 ( 8.470 8.470 5.328) 13.110 2.847 ( 5.088 5.088 3.804) 8.139 3.460 ( 4.840 4.840 -6.688) 9.570 4.123 ( 12.354 12.354 0.297) 17.474 4.265 ( 10.002 10.002 -1.090) 14.187 4.673 ( -6.140 -6.140 2.618) 9.070 7.850 ( -16.085 -16.085 -0.203) 22.749 8.111 ( -5.134 -5.134 1.560) 7.426 8.680 ( -13.208 -13.208 1.870) 18.773 10.560 ( -8.521 -8.521 2.149) 12.240 12.348 ( -25.075 -25.075 -2.013) 35.519 12.670 ( 12.471 12.471 3.894) 18.061 12.736 ( -25.317 -25.317 0.362) 35.805 13.132 ( 11.032 11.032 -3.619) 16.015 13.596 ( -8.315 -8.315 1.016) 11.804 15.667 ( -6.685 -6.685 0.029) 9.454 15.839 ( 18.101 18.101 4.948) 26.073 17.207 ( 6.585 6.585 -7.859) 12.185 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 16.786 12.606 0.193) 20.993 1.969 ( 16.572 9.110 1.575) 18.976 2.414 ( 0.401 2.189 0.505) 2.282 2.624 ( 3.989 7.549 -6.635) 10.813 2.787 ( 1.509 0.743 -1.079) 1.998 2.829 ( 4.980 3.951 -0.905) 6.421 2.930 ( 5.715 6.840 4.202) 9.854 3.009 ( 8.419 5.111 3.295) 10.386 3.477 ( -1.981 7.585 -5.027) 9.313 4.361 ( 11.329 12.255 -0.900) 16.713 4.501 ( 10.913 5.958 -0.512) 12.444 4.557 ( -3.555 -2.153 2.106) 4.659 7.683 ( -2.242 -38.428 -0.483) 38.496 8.180 ( 10.918 -23.795 0.967) 26.198 8.387 ( -13.440 -9.610 1.183) 16.564 10.369 ( -10.933 -18.869 0.704) 21.819 11.853 ( -23.705 -33.804 -1.076) 41.302 12.209 ( -25.590 -30.237 0.352) 39.614 12.890 ( 8.792 13.895 2.649) 16.655 13.201 ( -5.740 6.812 -1.343) 9.009 13.526 ( 2.576 -11.350 -0.348) 11.644 15.548 ( -4.801 -0.165 -0.249) 4.810 16.156 ( 13.249 18.994 4.544) 23.600 17.269 ( 0.334 11.881 -5.085) 12.927 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 15.302 10.346 0.042) 18.472 2.263 ( 12.334 8.825 0.698) 15.182 2.421 ( 0.334 2.622 0.237) 2.654 2.676 ( 1.537 7.197 -2.394) 7.739 2.826 ( 2.513 1.306 -1.384) 3.152 2.922 ( 3.155 4.750 -2.368) 6.175 3.012 ( 1.742 0.970 2.858) 3.485 3.145 ( 4.875 14.235 2.359) 15.230 3.421 ( -2.930 9.218 -3.408) 10.255 4.487 ( 0.541 -3.451 0.709) 3.565 4.585 ( 8.486 9.481 -0.862) 12.753 4.720 ( 8.555 5.772 -0.117) 10.320 7.612 ( -7.765 -45.955 -0.968) 46.616 8.312 ( 9.578 -13.087 0.199) 16.218 8.493 ( 18.064 -35.510 0.561) 39.845 10.075 ( -19.262 -28.732 -0.549) 34.595 11.407 ( -20.093 -40.794 -0.047) 45.474 11.761 ( -17.515 -34.589 0.678) 38.777 13.002 ( -5.918 3.958 -0.149) 7.121 13.039 ( 0.699 11.746 1.849) 11.911 13.603 ( 3.378 -14.114 -0.918) 14.541 15.479 ( -2.036 6.891 -0.673) 7.217 16.368 ( 7.839 19.017 4.358) 21.026 17.248 ( -1.740 15.324 -3.351) 15.783 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 3.694 8.579 -1.073) 9.402 2.425 ( 0.110 2.933 0.031) 2.935 2.515 ( 9.498 9.656 0.769) 13.566 2.696 ( 0.623 6.867 -0.326) 6.903 2.876 ( 1.868 1.545 -1.231) 2.719 2.924 ( -2.655 5.540 -1.309) 6.281 3.013 ( -0.328 -0.760 0.540) 0.988 3.209 ( 1.606 20.773 1.774) 20.910 3.377 ( -1.183 9.801 -2.411) 10.162 4.515 ( 1.432 -6.391 0.822) 6.601 4.714 ( 3.523 9.579 -1.455) 10.309 4.839 ( 3.045 4.974 -0.015) 5.832 7.449 ( -5.407 -40.873 -1.526) 41.257 8.662 ( 18.636 -15.046 -0.333) 23.954 8.807 ( 10.111 -39.833 0.256) 41.097 9.631 ( -20.457 -44.682 -1.270) 49.159 11.090 ( -9.509 -44.981 0.803) 45.982 11.533 ( -5.310 -35.176 1.044) 35.590 12.853 ( -4.466 -2.603 0.088) 5.170 13.094 ( 1.554 15.998 1.383) 16.132 13.647 ( 0.990 -17.492 -0.913) 17.544 15.457 ( -0.398 11.284 -0.910) 11.328 16.473 ( 2.564 18.840 4.302) 19.495 17.218 ( -0.916 16.960 -2.572) 17.178 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 14.728 14.728 0.725) 20.841 2.205 ( 13.488 13.488 1.361) 19.123 2.449 ( 1.439 1.439 0.351) 2.064 2.750 ( 4.610 4.610 -7.184) 9.701 2.811 ( 1.814 1.814 -1.409) 2.927 2.877 ( 2.858 2.858 -0.540) 4.078 3.032 ( 3.842 3.842 2.969) 6.192 3.205 ( 11.539 11.539 4.435) 16.911 3.558 ( 1.154 1.154 -4.511) 4.797 4.471 ( -3.867 -3.867 1.625) 5.705 4.591 ( 10.587 10.587 -0.050) 14.972 4.698 ( 9.982 9.982 -0.676) 14.132 7.060 ( -23.655 -23.655 -0.483) 33.457 7.879 ( -5.963 -5.963 0.626) 8.457 8.156 ( -11.165 -11.165 0.162) 15.790 10.030 ( -15.771 -15.771 1.195) 22.335 11.208 ( -29.778 -29.778 -0.130) 42.113 11.563 ( -32.281 -32.281 -0.090) 45.653 13.128 ( 9.193 9.193 1.820) 13.128 13.255 ( -9.099 -9.099 0.320) 12.872 13.287 ( -4.008 -4.008 -1.265) 5.807 15.573 ( 2.543 2.543 -0.701) 3.664 16.480 ( 13.167 13.167 3.766) 18.998 17.427 ( 4.411 4.411 -3.636) 7.220 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( 7.942 7.856 0.723) 11.194 2.467 ( 10.139 9.998 1.000) 14.274 2.497 ( 8.289 8.718 0.046) 12.030 2.804 ( 1.213 5.414 -2.811) 6.220 2.860 ( 2.930 2.097 -1.893) 4.070 2.950 ( 3.637 0.187 -1.674) 4.008 3.079 ( 0.349 5.052 2.220) 5.529 3.438 ( 10.888 13.355 2.696) 17.441 3.555 ( -0.751 4.365 -3.268) 5.504 4.399 ( -2.725 -4.234 1.272) 5.193 4.786 ( 8.409 9.534 -0.393) 12.719 4.875 ( 7.061 8.795 -0.404) 11.286 6.691 ( -14.298 -42.256 -0.110) 44.610 7.908 ( 7.177 -21.880 0.091) 23.027 8.059 ( 4.275 -12.907 -0.835) 13.622 9.644 ( -24.992 -14.263 0.975) 28.792 10.673 ( -22.777 -31.472 0.745) 38.857 11.001 ( -21.084 -40.018 0.296) 45.233 12.963 ( -14.129 -4.267 -0.435) 14.766 13.255 ( 0.905 -11.845 -0.655) 11.898 13.292 ( 3.113 2.533 1.704) 4.360 15.635 ( 3.149 8.019 -1.092) 8.684 16.687 ( 7.462 12.672 3.235) 15.057 17.472 ( 0.679 7.356 -2.636) 7.843 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 0.447 2.598 0.388) 2.665 2.610 ( 3.664 11.270 -0.355) 11.856 2.723 ( 8.095 10.714 0.036) 13.428 2.819 ( 0.752 5.210 0.283) 5.272 2.915 ( 2.028 2.526 -1.453) 3.551 2.995 ( 0.195 -0.687 -2.137) 2.253 3.048 ( -2.194 6.903 1.987) 7.511 3.532 ( -0.358 6.798 -2.814) 7.366 3.610 ( 4.247 17.002 1.691) 17.606 4.372 ( -0.214 -7.287 0.961) 7.353 4.911 ( 3.536 9.534 -0.620) 10.187 4.970 ( 2.288 7.621 -0.132) 7.958 6.479 ( -5.941 -50.468 0.143) 50.817 8.071 ( 6.079 -32.414 -0.300) 32.980 8.366 ( 24.967 -20.250 -1.335) 32.175 9.023 ( -33.817 -11.921 -0.022) 35.857 10.332 ( -9.704 -29.620 1.448) 31.203 10.746 ( -5.379 -42.575 1.267) 42.932 12.745 ( -6.157 -7.299 -0.371) 9.556 13.244 ( -0.593 -21.868 -0.955) 21.897 13.351 ( 1.576 9.635 1.712) 9.912 15.683 ( 1.351 10.606 -1.293) 10.770 16.785 ( 2.382 12.285 2.977) 12.863 17.474 ( -0.130 8.846 -2.158) 9.106 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 1.716 1.716 0.868) 2.577 2.686 ( 9.702 9.702 0.475) 13.729 2.737 ( 12.134 12.134 0.330) 17.163 2.892 ( 2.686 2.686 -3.445) 5.128 2.895 ( 1.891 1.891 -0.725) 2.771 2.971 ( 1.948 1.948 -0.457) 2.793 3.174 ( 3.403 3.403 2.230) 5.304 3.611 ( 1.733 1.733 -3.087) 3.942 3.687 ( 11.793 11.793 2.157) 16.817 4.321 ( -3.665 -3.665 1.058) 5.290 4.963 ( 7.797 7.797 -0.330) 11.032 5.036 ( 6.496 6.496 -0.336) 9.193 5.962 ( -29.477 -29.477 0.508) 41.689 7.613 ( -8.231 -8.231 -0.494) 11.651 7.886 ( -1.687 -1.687 -1.889) 3.043 9.401 ( -14.308 -14.308 2.584) 20.398 10.159 ( -19.763 -19.763 1.098) 27.971 10.236 ( -31.549 -31.549 0.317) 44.618 12.853 ( -10.569 -10.569 -0.339) 14.951 12.890 ( -12.221 -12.221 -1.104) 17.319 13.430 ( 5.088 5.088 1.957) 7.456 15.781 ( 6.064 6.064 -1.474) 8.701 16.883 ( 6.950 6.950 2.392) 10.116 17.566 ( 2.570 2.570 -2.074) 4.185 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 0.594 1.886 0.859) 2.156 2.821 ( 3.427 8.603 -0.006) 9.261 2.887 ( 0.189 3.780 -0.300) 3.796 2.943 ( 5.180 7.929 -0.168) 9.473 2.962 ( 3.143 1.257 -2.056) 3.960 3.004 ( 0.853 2.995 -0.084) 3.116 3.198 ( -0.519 7.344 2.882) 7.907 3.632 ( 0.479 3.644 -2.864) 4.659 3.903 ( 7.934 11.672 1.202) 14.165 4.245 ( -3.489 -4.683 0.705) 5.882 5.085 ( 3.863 7.466 -0.319) 8.412 5.119 ( 1.646 6.553 -0.241) 6.760 5.541 ( -11.257 -40.639 0.976) 42.180 7.529 ( -1.336 -20.998 -0.922) 21.061 8.014 ( 11.278 -9.636 -2.780) 15.092 8.970 ( -22.389 1.483 2.212) 22.546 9.856 ( -6.298 -41.390 1.234) 41.885 9.914 ( -6.232 -15.165 1.964) 16.513 12.593 ( -7.877 -7.099 -0.572) 10.619 12.802 ( -1.929 -20.539 -0.808) 20.646 13.496 ( 1.568 4.991 1.882) 5.560 15.866 ( 2.217 7.266 -1.694) 7.783 16.973 ( 2.177 6.619 1.948) 7.235 17.594 ( 0.510 3.581 -1.783) 4.033 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 0.684 0.684 1.136) 1.492 2.917 ( 1.714 1.714 0.467) 2.469 2.930 ( 0.308 0.308 0.399) 0.590 3.001 ( 2.591 2.591 -1.480) 3.951 3.019 ( 1.114 1.114 -1.488) 2.167 3.115 ( 4.307 4.307 1.365) 6.243 3.307 ( 2.884 2.884 2.812) 4.954 3.682 ( 1.278 1.278 -2.746) 3.287 4.083 ( 6.807 6.807 0.568) 9.643 4.186 ( -2.451 -2.451 0.502) 3.503 4.932 ( -17.322 -17.322 1.304) 24.531 5.198 ( 3.408 3.408 -0.261) 4.827 5.212 ( 2.199 2.199 -0.220) 3.117 7.240 ( -7.395 -7.395 -1.367) 10.547 8.016 ( 6.603 6.603 -4.054) 10.180 8.972 ( -5.973 -5.973 3.439) 9.120 9.130 ( -19.485 -19.485 2.115) 27.637 9.771 ( -2.435 -2.435 1.797) 3.884 12.487 ( -5.992 -5.992 -0.661) 8.500 12.487 ( -5.920 -5.920 -0.580) 8.392 13.560 ( 1.511 1.511 1.951) 2.894 15.966 ( 2.557 2.557 -1.941) 4.104 17.059 ( 2.051 2.051 1.390) 3.217 17.635 ( 0.863 0.863 -1.572) 1.991 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 0.000 12.914) 12.914 0.612 ( -0.000 -0.000 12.914) 12.914 1.006 ( 0.000 0.000 19.688) 19.688 1.554 ( 0.000 0.000 -8.284) 8.284 1.554 ( 0.000 0.000 -8.284) 8.284 2.361 ( -0.000 0.000 1.515) 1.515 2.361 ( 0.000 0.000 1.515) 1.515 2.945 ( -0.000 -0.000 -13.389) 13.389 3.099 ( -0.000 0.000 0.136) 0.136 3.099 ( 0.000 0.000 0.136) 0.136 4.071 ( 0.000 0.000 5.517) 5.517 5.681 ( 0.000 0.000 -0.213) 0.213 8.323 ( 0.000 0.000 0.799) 0.799 8.323 ( 0.000 0.000 0.799) 0.799 8.756 ( -0.000 -0.000 -0.964) 0.964 8.756 ( 0.000 0.000 -0.964) 0.964 9.440 ( -0.000 0.000 0.395) 0.395 13.502 ( -0.000 0.000 -0.190) 0.190 14.225 ( -0.000 -0.000 -0.492) 0.492 14.225 ( 0.000 0.000 -0.492) 0.492 14.502 ( -0.000 0.000 0.568) 0.568 14.502 ( 0.000 0.000 0.568) 0.568 15.542 ( -0.000 -0.000 4.071) 4.071 16.565 ( 0.000 0.000 -0.631) 0.631 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 2.188 0.000 14.905) 15.065 0.864 ( 20.428 0.000 8.891) 22.279 1.118 ( 21.888 0.000 2.687) 22.052 1.616 ( 5.812 0.000 -7.698) 9.646 1.777 ( 18.703 0.000 -1.925) 18.802 2.368 ( 0.627 0.000 1.438) 1.569 2.436 ( 5.031 0.000 4.062) 6.466 2.799 ( -6.888 0.000 -8.007) 10.562 3.090 ( -0.978 0.000 0.121) 0.985 3.185 ( 6.731 0.000 -0.811) 6.779 3.937 ( -5.991 0.000 4.138) 7.281 5.530 ( -13.040 0.000 1.205) 13.096 8.455 ( 12.940 0.000 0.764) 12.962 8.893 ( 13.446 0.000 -0.912) 13.476 8.985 ( 20.045 0.000 0.634) 20.055 9.418 ( -1.846 0.000 0.699) 1.974 9.513 ( 83.101 0.000 -22.377) 86.061 13.467 ( -3.166 0.000 -0.449) 3.197 14.021 ( -23.845 0.000 9.351) 25.613 14.185 ( -3.932 0.000 -0.409) 3.953 14.475 ( -2.642 0.000 0.489) 2.687 14.568 ( 7.636 0.000 14.548) 16.430 15.500 ( 0.897 0.000 -20.031) 20.051 16.512 ( -5.049 0.000 -0.695) 5.097 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 8.349 0.000 5.195) 9.833 1.298 ( 21.100 0.000 5.403) 21.781 1.676 ( 28.023 0.000 -2.612) 28.145 1.765 ( 8.391 0.000 -6.312) 10.500 2.202 ( 21.179 0.000 4.231) 21.597 2.384 ( 0.939 0.000 1.208) 1.530 2.495 ( 2.345 0.000 1.648) 2.866 2.802 ( 5.472 0.000 -3.667) 6.587 3.061 ( -1.850 0.000 0.083) 1.852 3.328 ( 6.651 0.000 -0.326) 6.659 3.925 ( 5.103 0.000 -0.701) 5.151 5.222 ( -16.381 0.000 2.148) 16.521 8.824 ( 23.069 0.000 0.666) 23.078 9.226 ( -5.268 0.000 4.112) 6.683 9.280 ( 24.384 0.000 -0.765) 24.396 9.570 ( 23.093 0.000 0.518) 23.098 10.903 ( 52.885 0.000 -17.686) 55.764 13.315 ( -27.787 0.000 14.198) 31.204 13.442 ( -12.228 0.000 1.628) 12.336 14.066 ( -7.908 0.000 -0.176) 7.910 14.397 ( -5.076 0.000 0.263) 5.083 14.755 ( 10.013 0.000 15.042) 18.070 15.625 ( 8.462 0.000 -27.827) 29.085 16.371 ( -8.781 0.000 -2.615) 9.162 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 16.763 0.000 0.212) 16.765 1.682 ( 16.766 0.000 3.511) 17.130 1.934 ( 8.086 0.000 -4.636) 9.321 2.143 ( 16.788 0.000 -3.123) 17.076 2.403 ( 0.793 0.000 0.828) 1.147 2.450 ( 3.814 0.000 4.523) 5.916 2.675 ( 12.667 0.000 -1.938) 12.814 2.955 ( 10.297 0.000 1.482) 10.403 3.016 ( -2.509 0.000 0.038) 2.510 3.472 ( 9.194 0.000 -1.651) 9.341 4.120 ( 12.865 0.000 -2.305) 13.069 4.912 ( -13.464 0.000 2.448) 13.684 8.983 ( -17.330 0.000 4.322) 17.861 9.350 ( 28.210 0.000 0.523) 28.214 9.846 ( 31.132 0.000 -0.551) 31.136 10.052 ( 22.233 0.000 1.270) 22.269 11.717 ( 30.126 0.000 -5.920) 30.702 12.661 ( -28.908 0.000 9.060) 30.294 13.380 ( 0.283 0.000 -3.223) 3.236 13.867 ( -11.890 0.000 0.160) 11.891 14.274 ( -7.032 0.000 -0.071) 7.032 14.965 ( 10.797 0.000 10.978) 15.397 15.725 ( -0.299 0.000 -12.004) 12.008 16.176 ( -9.726 0.000 -7.142) 12.066 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 19.930 0.000 -0.888) 19.949 1.970 ( 11.955 0.000 2.134) 12.144 2.082 ( 6.516 0.000 -2.822) 7.101 2.327 ( 2.822 0.000 0.635) 2.892 2.414 ( 0.256 0.000 0.326) 0.414 2.519 ( 3.374 0.000 -2.851) 4.417 2.807 ( 1.546 0.000 -1.018) 1.851 2.962 ( -2.810 0.000 0.006) 2.810 3.190 ( 9.851 0.000 4.898) 11.002 3.723 ( 14.971 0.000 -3.863) 15.462 4.391 ( 13.102 0.000 -2.065) 13.264 4.719 ( -4.932 0.000 1.866) 5.273 8.561 ( -23.474 0.000 1.833) 23.545 9.919 ( 27.345 0.000 0.375) 27.348 10.437 ( 16.037 0.000 0.719) 16.053 10.500 ( 33.095 0.000 -0.322) 33.097 12.077 ( -3.947 0.000 5.985) 7.170 12.288 ( 1.894 0.000 -3.797) 4.243 13.454 ( 7.334 0.000 -3.526) 8.137 13.590 ( -15.587 0.000 0.521) 15.596 14.121 ( -7.992 0.000 -0.436) 8.004 15.178 ( 10.001 0.000 9.579) 13.848 15.593 ( -11.865 0.000 -1.131) 11.919 16.009 ( -6.895 0.000 -9.341) 11.610 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 19.903 0.000 -0.331) 19.906 2.162 ( 6.821 0.000 0.353) 6.830 2.197 ( 5.214 0.000 -0.478) 5.236 2.340 ( -0.308 0.000 0.569) 0.647 2.411 ( -0.481 0.000 -0.187) 0.516 2.563 ( 0.942 0.000 -3.106) 3.246 2.775 ( -4.594 0.000 -1.878) 4.962 2.908 ( -2.471 0.000 -0.008) 2.471 3.296 ( 1.386 0.000 5.623) 5.791 4.016 ( 12.728 0.000 -5.431) 13.838 4.619 ( 9.100 0.000 -1.458) 9.216 4.708 ( 2.673 0.000 0.823) 2.797 8.103 ( -20.287 0.000 -2.500) 20.441 10.408 ( 20.318 0.000 0.264) 20.320 10.699 ( 9.979 0.000 0.359) 9.986 11.142 ( 29.718 0.000 -0.166) 29.718 11.861 ( -9.627 0.000 0.457) 9.638 12.446 ( 6.315 0.000 0.732) 6.357 13.250 ( -17.646 0.000 0.852) 17.666 13.660 ( 12.079 0.000 -2.472) 12.330 13.966 ( -6.954 0.000 -0.751) 6.994 15.312 ( -14.479 0.000 0.039) 14.480 15.350 ( 6.709 0.000 9.751) 11.836 15.887 ( -5.221 0.000 -6.653) 8.456 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 1.762 0.000 0.100) 1.765 2.247 ( 14.288 0.000 2.190) 14.455 2.290 ( 3.060 0.000 -0.046) 3.061 2.336 ( 0.144 0.000 0.051) 0.153 2.396 ( -0.822 0.000 -0.318) 0.881 2.564 ( -0.869 0.000 -1.762) 1.965 2.632 ( -8.069 0.000 -4.844) 9.411 2.870 ( -1.066 0.000 -0.016) 1.067 3.295 ( -0.448 0.000 5.193) 5.212 4.198 ( 4.803 0.000 -6.111) 7.772 4.745 ( 3.256 0.000 -0.988) 3.402 4.766 ( 1.881 0.000 -0.220) 1.894 7.807 ( -7.922 0.000 -5.452) 9.617 10.698 ( 7.655 0.000 0.213) 7.657 10.836 ( 3.523 0.000 0.523) 3.562 11.627 ( 15.429 0.000 -0.201) 15.430 11.730 ( -3.282 0.000 -1.917) 3.801 12.523 ( 1.690 0.000 2.260) 2.822 12.933 ( -11.140 0.000 1.160) 11.200 13.862 ( -2.905 0.000 -0.938) 3.053 13.873 ( 6.944 0.000 -1.001) 7.016 15.073 ( -7.476 0.000 -0.715) 7.510 15.439 ( 2.149 0.000 10.038) 10.266 15.811 ( -1.984 0.000 -4.923) 5.308 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.068 -0.068 10.033) 10.034 0.809 ( 8.438 8.438 9.552) 15.285 1.474 ( 24.958 24.958 0.479) 35.299 1.677 ( 5.815 5.815 -8.463) 11.801 1.931 ( 13.732 13.732 0.812) 19.437 2.410 ( 2.518 2.518 1.528) 3.875 2.460 ( 2.236 2.236 4.648) 5.622 2.760 ( -0.925 -0.925 -6.578) 6.707 3.093 ( -1.290 -1.290 -1.399) 2.299 3.252 ( 7.251 7.251 0.257) 10.258 3.901 ( -1.936 -1.936 2.218) 3.524 5.429 ( -9.548 -9.548 1.647) 13.602 8.328 ( 0.049 0.049 1.432) 1.433 8.675 ( -4.267 -4.267 -0.641) 6.068 9.386 ( -2.973 -2.973 1.155) 4.360 9.466 ( 28.840 28.840 1.123) 40.802 10.325 ( 56.678 56.678 -22.316) 83.204 13.416 ( -4.600 -4.600 -0.972) 6.578 13.819 ( -22.453 -22.453 16.842) 35.944 14.068 ( -7.870 -7.870 -0.226) 11.131 14.350 ( -7.220 -7.220 0.630) 10.230 14.721 ( 10.368 10.368 16.907) 22.380 15.623 ( 10.856 10.856 -30.291) 33.960 16.472 ( -3.600 -3.600 -1.559) 5.325 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 9.443 4.257 3.556) 10.951 1.152 ( 21.235 -5.431 5.679) 22.642 1.828 ( 8.816 6.233 -7.371) 13.073 1.969 ( 22.165 19.764 -0.857) 29.709 2.261 ( 17.040 5.719 4.231) 18.466 2.454 ( 2.268 5.833 1.326) 6.398 2.501 ( 2.812 0.866 0.463) 2.979 2.817 ( 5.394 1.804 -1.776) 5.958 3.053 ( -2.074 -0.645 -1.909) 2.892 3.422 ( 8.280 8.831 0.104) 12.106 3.922 ( 5.259 -0.047 -0.848) 5.327 5.178 ( -14.383 -4.419 2.294) 15.220 8.531 ( 18.268 -19.491 1.310) 26.745 8.752 ( 10.809 -24.844 0.268) 27.094 9.276 ( -7.924 -2.957 1.954) 8.681 10.048 ( 27.499 27.851 1.890) 39.185 11.337 ( 41.585 33.748 -13.101) 55.136 13.213 ( -28.588 -10.015 14.256) 33.479 13.328 ( -8.375 -10.568 -0.519) 13.494 13.894 ( -9.954 -14.009 0.262) 17.188 14.214 ( -6.702 -12.751 0.561) 14.416 14.942 ( 11.465 14.486 13.279) 22.751 15.831 ( 6.836 13.387 -21.922) 26.581 16.389 ( -3.951 3.361 -6.958) 8.679 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 16.837 4.847 0.033) 17.521 1.573 ( 19.433 -6.345 3.083) 20.674 2.008 ( 8.638 6.840 -5.394) 12.268 2.293 ( 8.560 8.973 1.297) 12.468 2.454 ( 2.243 4.653 3.139) 6.045 2.537 ( 6.814 9.307 -0.606) 11.551 2.677 ( 11.922 0.467 -2.004) 12.098 2.923 ( 4.387 -2.550 2.831) 5.811 3.040 ( 2.275 2.733 -2.687) 4.458 3.584 ( 9.183 10.283 -1.106) 13.831 4.117 ( 12.960 -0.068 -1.888) 13.097 4.893 ( -12.921 -1.928 2.450) 13.291 8.923 ( -7.194 -10.642 4.344) 13.560 8.997 ( 26.032 -28.712 0.857) 38.766 9.186 ( 11.501 -31.889 -0.762) 33.908 10.542 ( 21.387 19.855 1.378) 29.215 12.001 ( 24.630 23.007 -2.769) 33.818 12.661 ( -22.302 0.972 6.173) 23.161 13.230 ( -2.702 -14.693 -3.615) 15.370 13.659 ( -13.395 -17.742 0.491) 22.236 14.073 ( -7.182 -14.507 0.405) 16.192 15.179 ( 12.000 17.751 9.694) 23.517 15.827 ( -6.934 3.190 -4.526) 8.874 16.336 ( -1.702 17.116 -12.846) 21.468 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 19.746 4.525 -0.708) 20.270 1.911 ( 13.969 -3.843 1.464) 14.562 2.166 ( 6.991 7.807 -3.404) 11.019 2.360 ( 0.260 1.999 1.509) 2.518 2.478 ( 0.589 7.045 2.006) 7.349 2.655 ( 3.746 10.510 -3.479) 11.687 2.812 ( 2.295 0.531 -0.394) 2.388 2.954 ( -0.951 0.124 -1.095) 1.456 3.176 ( 7.985 -0.996 3.473) 8.764 3.822 ( 13.900 9.228 -3.118) 16.973 4.391 ( 13.209 0.145 -1.631) 13.310 4.702 ( -5.180 -1.657 1.844) 5.743 8.561 ( -22.424 -0.153 1.772) 22.495 9.549 ( 27.243 -32.817 0.643) 42.656 9.584 ( 22.058 -48.350 0.156) 53.144 10.916 ( 16.210 5.827 0.012) 17.225 12.218 ( -5.904 13.426 6.053) 15.867 12.468 ( 6.095 14.738 -3.569) 16.343 13.222 ( 1.038 -21.765 -3.551) 22.077 13.359 ( -16.039 -20.160 0.461) 25.766 13.944 ( -4.620 -11.818 -0.008) 12.689 15.412 ( 10.728 19.752 8.558) 24.051 15.608 ( -13.468 -0.416 -0.008) 13.475 16.288 ( -3.379 23.903 -9.665) 26.004 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 19.612 3.988 -0.106) 20.014 2.133 ( 8.029 -2.358 0.107) 8.368 2.287 ( 5.048 8.820 -1.637) 10.293 2.352 ( -0.496 1.278 0.297) 1.402 2.477 ( -0.735 7.481 1.093) 7.596 2.700 ( 1.345 9.529 -2.187) 9.869 2.802 ( -3.387 3.054 -1.741) 4.882 2.914 ( -2.537 1.725 -0.980) 3.221 3.267 ( 1.236 -2.722 4.674) 5.548 4.094 ( 11.924 7.468 -4.503) 14.773 4.620 ( 9.175 0.302 -1.145) 9.251 4.685 ( 2.435 -2.304 0.855) 3.459 8.119 ( -19.744 1.229 -2.326) 19.919 9.982 ( 16.684 -49.400 0.484) 52.144 10.055 ( 21.493 -31.624 0.447) 38.239 11.203 ( 12.177 -13.381 -1.063) 18.124 12.109 ( -2.131 23.172 1.473) 23.316 12.589 ( 4.321 9.017 0.418) 10.008 13.005 ( -17.524 -20.742 1.155) 27.179 13.226 ( -3.129 -34.077 -2.031) 34.281 13.935 ( 4.053 -3.786 -0.841) 5.609 15.327 ( -13.437 1.141 -0.025) 13.485 15.596 ( 7.208 20.832 8.667) 23.686 16.209 ( -3.942 26.430 -6.258) 27.445 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 2.603 -2.462 -0.869) 3.687 2.278 ( 13.341 3.170 2.118) 13.875 2.345 ( 0.430 1.103 -0.035) 1.184 2.374 ( 3.091 11.061 -0.453) 11.494 2.450 ( -1.798 6.195 0.140) 6.453 2.663 ( -7.521 4.856 -2.980) 9.435 2.736 ( 0.456 11.689 -2.313) 11.925 2.867 ( -1.638 0.229 -0.510) 1.731 3.267 ( -0.365 -2.702 4.362) 5.144 4.266 ( 4.540 6.485 -5.078) 9.405 4.740 ( 2.067 -2.300 -0.020) 3.093 4.748 ( 3.126 0.208 -0.813) 3.237 7.831 ( -7.758 1.858 -5.112) 9.475 10.216 ( 6.072 -45.269 0.299) 45.675 10.368 ( 8.468 -29.636 0.412) 30.825 11.382 ( 4.808 -28.611 -1.617) 29.057 12.141 ( 3.843 29.156 0.382) 29.411 12.652 ( 1.873 8.468 1.704) 8.838 12.691 ( -11.186 -19.409 1.202) 22.434 13.135 ( -3.848 -46.191 -0.831) 46.358 14.046 ( 4.447 -1.098 -0.763) 4.644 15.113 ( -6.448 4.022 -0.705) 7.633 15.694 ( 2.444 21.412 9.023) 23.364 16.149 ( -1.672 27.513 -4.797) 27.978 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 10.925 10.925 0.969) 15.481 1.214 ( 11.308 11.308 5.908) 17.049 1.984 ( 8.832 8.832 -8.489) 15.102 2.307 ( 10.343 10.343 2.770) 14.887 2.421 ( 10.285 10.285 3.192) 14.891 2.566 ( 7.019 7.019 -1.941) 10.114 2.573 ( 5.638 5.638 1.766) 8.166 2.861 ( 1.345 1.345 2.291) 2.978 3.064 ( 2.774 2.774 -6.694) 7.759 3.641 ( 11.506 11.506 0.405) 16.277 3.952 ( 4.220 4.220 -1.146) 6.077 5.041 ( -9.132 -9.132 2.537) 13.162 8.293 ( -2.444 -2.444 2.237) 4.117 8.390 ( -9.877 -9.877 -0.202) 13.970 9.168 ( -8.225 -8.225 2.163) 11.831 10.512 ( 17.136 17.136 3.043) 24.424 12.002 ( 29.674 29.674 -5.128) 42.277 12.952 ( -13.684 -13.684 8.339) 21.073 13.074 ( -13.360 -13.360 -2.382) 19.044 13.583 ( -16.348 -16.348 0.218) 23.121 13.985 ( -9.790 -9.790 1.094) 13.888 15.256 ( 16.076 16.076 10.165) 24.904 15.936 ( -3.017 -3.017 -5.313) 6.815 16.558 ( 11.372 11.372 -16.508) 23.047 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 16.242 10.643 -0.114) 19.419 1.533 ( 18.348 3.360 3.745) 19.026 2.169 ( 9.232 8.452 -7.045) 14.363 2.394 ( 1.110 2.179 2.266) 3.334 2.608 ( 5.840 8.252 2.533) 10.422 2.701 ( 8.375 5.101 1.165) 9.875 2.742 ( 6.023 6.054 -1.378) 8.651 2.883 ( 3.545 -0.312 4.119) 5.443 3.147 ( 4.006 7.850 -7.854) 11.805 3.845 ( 9.489 14.669 -0.358) 17.474 4.133 ( 12.997 2.226 -1.009) 13.225 4.832 ( -10.708 -4.209 2.427) 11.759 8.344 ( 6.075 -32.045 0.426) 32.619 8.437 ( 14.091 -23.102 1.631) 27.109 8.926 ( -16.043 -7.397 2.080) 17.788 10.730 ( 5.226 -0.495 2.544) 5.833 12.459 ( 13.186 19.561 4.109) 23.945 12.722 ( -10.675 -1.930 -0.322) 10.853 12.866 ( -2.714 -11.692 -5.201) 13.081 13.239 ( -17.720 -23.100 0.487) 29.118 13.815 ( -7.010 -10.993 1.000) 13.076 15.573 ( 15.089 19.979 7.882) 26.248 15.793 ( -9.806 -4.984 -0.401) 11.007 16.739 ( 5.625 19.035 -13.069) 23.764 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 18.840 9.363 -0.227) 21.039 1.887 ( 15.656 2.163 1.555) 15.881 2.337 ( 6.788 7.820 -3.513) 10.935 2.400 ( 0.246 2.458 -0.091) 2.472 2.682 ( 2.395 11.359 2.957) 11.979 2.774 ( 0.204 0.386 -0.898) 0.998 2.856 ( 5.602 4.281 -0.089) 7.051 3.009 ( 5.411 3.809 1.560) 6.799 3.198 ( 1.335 5.301 -3.838) 6.679 4.062 ( 11.955 13.812 -1.852) 18.361 4.409 ( 13.353 2.168 -0.682) 13.545 4.656 ( -5.716 -2.830 1.777) 6.622 8.529 ( -21.063 -9.090 0.509) 22.947 8.578 ( 15.861 -43.384 1.086) 46.205 8.829 ( 22.369 -35.992 0.824) 42.385 10.764 ( -1.056 -16.882 0.412) 16.920 12.471 ( -11.170 -24.700 -1.452) 27.147 12.540 ( -4.021 11.049 3.837) 12.368 12.886 ( -12.453 -18.813 1.099) 22.588 12.967 ( 2.274 5.548 -3.703) 7.047 13.733 ( -0.018 -9.871 0.020) 9.871 15.575 ( -11.190 -2.170 0.150) 11.399 15.851 ( 12.237 22.007 6.966) 26.126 16.787 ( -0.290 22.827 -8.202) 24.258 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 18.339 7.800 0.346) 19.932 2.137 ( 9.100 3.369 -0.285) 9.708 2.378 ( -0.282 2.021 0.349) 2.070 2.473 ( 4.770 8.240 -2.351) 9.807 2.709 ( 0.228 12.794 1.027) 12.837 2.795 ( 1.950 1.325 -0.651) 2.446 2.911 ( -0.470 8.038 -0.767) 8.088 3.048 ( -0.762 8.680 -0.227) 8.716 3.210 ( -0.209 -0.847 0.175) 0.890 4.294 ( 10.153 11.719 -2.651) 15.731 4.619 ( 1.614 -4.059 0.875) 4.455 4.641 ( 9.182 2.094 -0.456) 9.428 8.105 ( -18.901 -5.621 -2.008) 19.822 8.949 ( 19.258 -49.254 0.694) 52.889 9.295 ( 22.076 -40.923 0.649) 46.502 10.700 ( -5.206 -32.077 -1.018) 32.513 12.247 ( -10.214 -41.049 -0.760) 42.307 12.364 ( -11.956 -17.480 1.124) 21.208 12.733 ( -2.190 11.208 1.645) 11.538 12.940 ( -4.960 5.374 -0.185) 7.316 13.812 ( 6.229 -8.548 -0.874) 10.613 15.367 ( -8.915 3.235 -0.289) 9.489 16.054 ( 7.821 22.673 6.910) 24.960 16.754 ( -2.293 25.107 -5.350) 25.772 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 2.717 3.712 -1.137) 4.738 2.366 ( 4.481 3.952 0.751) 6.022 2.383 ( 7.413 4.372 0.658) 8.631 2.543 ( 1.919 7.156 -0.570) 7.431 2.693 ( -1.854 11.983 -2.049) 12.297 2.830 ( -1.100 10.322 -0.107) 10.381 2.851 ( -1.676 5.102 -1.227) 5.508 3.018 ( -1.364 11.293 0.433) 11.383 3.203 ( -0.163 -2.171 0.768) 2.309 4.440 ( 3.904 10.275 -2.809) 11.345 4.668 ( 1.934 -4.620 0.131) 5.010 4.769 ( 3.263 2.009 -0.309) 3.844 7.829 ( -7.458 -4.999 -3.966) 9.816 9.275 ( 10.460 -44.254 0.243) 45.474 9.638 ( 9.962 -40.455 0.502) 41.667 10.580 ( -4.922 -47.887 -1.166) 48.154 12.086 ( -4.869 -50.829 0.118) 51.062 12.176 ( -5.235 -27.198 0.816) 27.710 12.720 ( -0.007 23.142 0.940) 23.161 12.843 ( -3.173 4.595 0.831) 5.645 13.916 ( 3.112 -10.809 -0.804) 11.277 15.239 ( -3.440 8.405 -0.726) 9.111 16.160 ( 2.648 22.807 7.074) 24.026 16.716 ( -1.141 26.226 -4.212) 26.587 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 14.917 14.917 0.014) 21.096 1.707 ( 13.042 13.042 3.560) 18.784 2.335 ( 8.069 8.069 -7.903) 13.880 2.419 ( 0.714 0.714 1.041) 1.451 2.721 ( 4.517 4.517 0.221) 6.392 2.775 ( -0.489 -0.489 -0.745) 1.016 2.867 ( 8.968 8.968 2.542) 12.935 2.949 ( 5.502 5.502 7.261) 10.643 3.300 ( 5.663 5.663 -10.066) 12.863 4.129 ( 12.225 12.225 0.298) 17.291 4.245 ( 10.044 10.044 -0.871) 14.231 4.722 ( -6.517 -6.517 2.213) 9.478 7.846 ( -16.428 -16.428 -0.237) 23.235 8.143 ( -5.569 -5.569 1.609) 8.039 8.718 ( -13.700 -13.700 1.869) 19.464 10.604 ( -9.769 -9.769 2.165) 13.983 12.308 ( -24.296 -24.296 -1.952) 34.414 12.742 ( -25.460 -25.460 0.289) 36.007 12.766 ( 10.879 10.879 6.090) 16.547 13.042 ( 12.386 12.386 -5.859) 18.470 13.617 ( -8.588 -8.588 0.999) 12.186 15.668 ( -6.742 -6.742 0.120) 9.535 15.952 ( 17.309 17.309 6.425) 25.308 17.034 ( 10.037 10.037 -9.368) 17.007 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 17.108 13.177 0.374) 21.598 2.005 ( 15.128 9.364 2.098) 17.915 2.423 ( 0.255 2.044 0.468) 2.112 2.499 ( 7.419 5.983 -6.029) 11.278 2.767 ( 0.745 -0.087 -0.934) 1.198 2.817 ( 4.189 2.530 -0.441) 4.914 3.018 ( 5.489 9.151 4.853) 11.723 3.070 ( 6.374 5.433 3.357) 9.023 3.355 ( 0.314 7.440 -7.610) 10.647 4.347 ( 10.332 13.691 -0.608) 17.163 4.495 ( 12.465 6.444 -0.185) 14.033 4.592 ( -5.309 -3.240 1.481) 6.393 7.673 ( -2.561 -38.615 -0.494) 38.703 8.201 ( 10.337 -24.050 1.067) 26.199 8.410 ( -14.383 -10.340 1.081) 17.747 10.383 ( -12.392 -18.450 0.709) 22.236 11.831 ( -22.692 -32.883 -1.053) 39.967 12.216 ( -25.442 -30.902 0.348) 40.029 12.950 ( 7.285 13.233 3.483) 15.502 13.165 ( -2.565 7.896 -2.365) 8.632 13.521 ( 0.773 -11.621 -0.197) 11.648 15.543 ( -5.258 -0.590 -0.170) 5.294 16.257 ( 12.837 17.938 5.546) 22.745 17.156 ( 2.761 13.664 -6.151) 15.237 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( 14.669 10.612 0.965) 18.131 2.271 ( 11.679 9.545 -0.038) 15.083 2.425 ( 0.022 2.612 0.218) 2.621 2.625 ( 4.790 6.666 -2.626) 8.618 2.801 ( 2.465 0.847 -1.076) 2.820 2.885 ( 2.159 3.967 -1.538) 4.771 3.076 ( 0.140 -0.039 3.793) 3.796 3.185 ( 4.475 15.896 1.786) 16.610 3.340 ( -1.231 9.062 -4.872) 10.362 4.506 ( 1.848 0.216 1.322) 2.282 4.563 ( 6.318 7.264 -1.463) 9.738 4.718 ( 8.743 5.703 -0.109) 10.439 7.593 ( -8.387 -44.549 -0.965) 45.342 8.317 ( 8.754 -14.236 0.208) 16.714 8.504 ( 17.690 -35.815 0.526) 39.949 10.064 ( -20.290 -27.797 -0.555) 34.419 11.406 ( -19.072 -39.913 -0.027) 44.236 11.775 ( -17.055 -34.942 0.695) 38.888 13.002 ( -8.382 0.934 0.114) 8.434 13.073 ( 2.981 14.675 1.605) 15.060 13.585 ( 3.338 -14.164 -0.949) 14.583 15.466 ( -2.427 6.483 -0.650) 6.953 16.464 ( 7.711 17.630 5.207) 19.935 17.173 ( -0.468 16.227 -4.230) 16.776 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 3.099 9.283 -0.738) 9.814 2.424 ( -0.179 3.130 -0.076) 3.136 2.530 ( 9.751 8.841 0.790) 13.186 2.690 ( 1.797 7.225 -0.319) 7.452 2.850 ( 1.869 1.734 -1.226) 2.829 2.887 ( -1.945 7.597 -2.170) 8.137 3.043 ( -1.940 -2.865 2.103) 4.049 3.242 ( 1.239 19.643 1.604) 19.748 3.321 ( -0.445 10.438 -3.226) 10.934 4.536 ( 1.364 -5.988 1.248) 6.267 4.680 ( 3.387 10.692 -1.902) 11.376 4.839 ( 3.090 5.059 -0.001) 5.928 7.419 ( -5.765 -38.365 -1.525) 38.826 8.655 ( 18.481 -15.588 -0.295) 24.179 8.812 ( 9.896 -40.274 0.223) 41.472 9.605 ( -20.920 -44.756 -1.272) 49.420 11.107 ( -8.962 -44.190 0.807) 45.097 11.555 ( -5.107 -34.967 1.057) 35.354 12.855 ( -4.357 -3.216 0.120) 5.417 13.122 ( 1.281 16.395 1.369) 16.502 13.628 ( 0.999 -17.595 -0.931) 17.648 15.439 ( -0.523 10.969 -0.926) 11.021 16.567 ( 2.544 17.244 5.143) 18.173 17.159 ( -0.540 17.522 -3.422) 17.861 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 15.141 15.141 0.828) 21.429 2.239 ( 12.922 12.922 2.084) 18.393 2.456 ( 1.322 1.322 0.327) 1.899 2.615 ( 5.967 5.967 -6.430) 10.609 2.782 ( 1.601 1.601 -1.495) 2.714 2.867 ( 2.831 2.831 -0.457) 4.029 3.105 ( 2.742 2.742 4.617) 6.029 3.277 ( 11.074 11.074 2.935) 15.934 3.454 ( 2.533 2.533 -6.148) 7.116 4.505 ( -4.125 -4.125 1.757) 6.092 4.590 ( 10.391 10.391 -0.049) 14.696 4.682 ( 10.134 10.134 -0.893) 14.359 7.051 ( -23.423 -23.423 -0.468) 33.129 7.892 ( -6.465 -6.465 0.610) 9.164 8.160 ( -12.292 -12.292 0.161) 17.384 10.054 ( -15.386 -15.386 1.200) 21.793 11.205 ( -28.851 -28.851 -0.131) 40.802 11.561 ( -32.459 -32.459 -0.087) 45.904 13.170 ( 7.172 7.172 2.517) 10.450 13.256 ( -1.803 -1.803 -1.971) 3.222 13.261 ( -9.478 -9.478 0.318) 13.408 15.559 ( 2.059 2.059 -0.659) 2.986 16.563 ( 12.394 12.394 4.439) 18.081 17.346 ( 5.793 5.793 -4.351) 9.276 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 6.798 8.385 1.338) 10.877 2.486 ( 6.689 7.827 0.786) 10.326 2.498 ( 11.472 10.920 0.039) 15.838 2.736 ( 5.529 4.553 -3.757) 8.088 2.829 ( 2.881 2.026 -1.327) 3.764 2.924 ( 2.545 1.425 -1.031) 3.093 3.131 ( -0.476 4.962 3.064) 5.851 3.467 ( 2.304 7.444 -2.300) 8.125 3.500 ( 7.717 10.534 0.245) 13.061 4.425 ( -3.159 -4.362 1.289) 5.538 4.778 ( 8.074 10.022 -0.463) 12.879 4.867 ( 7.443 8.617 -0.386) 11.393 6.688 ( -13.907 -41.622 -0.115) 43.884 7.911 ( 6.685 -22.418 0.137) 23.394 8.042 ( 3.480 -14.066 -0.879) 14.517 9.664 ( -25.924 -12.312 0.964) 28.715 10.688 ( -21.952 -30.788 0.744) 37.820 11.008 ( -20.079 -40.442 0.315) 45.153 12.954 ( -14.074 -4.454 -0.397) 14.767 13.242 ( -0.690 -17.938 -0.631) 17.962 13.326 ( 4.372 8.668 1.650) 9.847 15.613 ( 2.822 7.577 -1.094) 8.159 16.757 ( 7.029 11.544 3.756) 14.027 17.413 ( 1.468 8.146 -3.177) 8.866 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 0.310 3.121 0.356) 3.156 2.604 ( 3.001 11.730 -0.208) 12.110 2.724 ( 6.837 9.906 0.042) 12.036 2.824 ( 3.346 5.951 0.166) 6.829 2.886 ( 2.335 2.137 -1.379) 3.453 2.955 ( 0.159 -0.631 -1.874) 1.984 3.091 ( -2.588 8.362 2.332) 9.059 3.473 ( -0.069 6.185 -3.147) 6.940 3.640 ( 3.840 17.111 1.340) 17.588 4.392 ( -0.366 -7.501 0.981) 7.573 4.898 ( 3.408 10.201 -0.663) 10.775 4.968 ( 2.464 7.408 -0.109) 7.808 6.482 ( -5.825 -49.352 0.141) 49.695 8.065 ( 5.800 -33.036 -0.292) 33.543 8.339 ( 24.462 -22.114 -1.396) 33.006 9.024 ( -34.166 -9.279 0.061) 35.403 10.360 ( -9.273 -29.192 1.382) 30.660 10.772 ( -4.755 -42.337 1.309) 42.623 12.738 ( -6.120 -7.629 -0.347) 9.787 13.224 ( -0.642 -21.856 -0.947) 21.886 13.385 ( 1.453 9.942 1.695) 10.189 15.657 ( 1.244 10.167 -1.324) 10.328 16.850 ( 2.248 10.939 3.456) 11.690 17.426 ( 0.114 9.397 -2.642) 9.762 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 1.739 1.739 0.812) 2.590 2.698 ( 9.227 9.227 0.739) 13.070 2.745 ( 11.687 11.687 0.505) 16.535 2.824 ( 4.343 4.343 -3.416) 7.028 2.878 ( 2.678 2.678 -0.984) 3.913 2.964 ( 2.244 2.244 -0.274) 3.185 3.227 ( 3.643 3.643 3.186) 6.058 3.541 ( 2.023 2.023 -4.055) 4.963 3.727 ( 10.819 10.819 1.833) 15.409 4.343 ( -4.001 -4.001 1.027) 5.751 4.956 ( 7.759 7.759 -0.305) 10.977 5.029 ( 6.655 6.655 -0.341) 9.418 5.973 ( -28.876 -28.876 0.497) 40.840 7.603 ( -8.812 -8.812 -0.426) 12.469 7.847 ( -2.597 -2.597 -1.952) 4.159 9.454 ( -13.596 -13.596 2.594) 19.402 10.184 ( -19.837 -19.837 1.480) 28.093 10.239 ( -30.514 -30.514 -0.069) 43.154 12.846 ( -10.815 -10.815 -0.344) 15.299 12.868 ( -11.975 -11.975 -1.062) 16.969 13.470 ( 5.041 5.041 1.934) 7.387 15.751 ( 5.730 5.730 -1.505) 8.242 16.934 ( 6.236 6.236 2.733) 9.232 17.521 ( 3.067 3.067 -2.425) 4.969 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 0.591 2.290 0.844) 2.512 2.820 ( 2.877 8.885 0.007) 9.339 2.883 ( 1.861 4.784 -0.219) 5.138 2.923 ( 3.567 1.965 -1.599) 4.375 2.932 ( 2.521 4.214 -0.898) 4.992 3.009 ( 2.272 6.633 0.434) 7.025 3.263 ( 0.264 7.830 3.726) 8.675 3.566 ( 0.604 3.420 -3.868) 5.198 3.925 ( 7.419 11.035 1.028) 13.337 4.259 ( -3.782 -4.977 0.673) 6.287 5.079 ( 3.906 7.574 -0.293) 8.526 5.115 ( 1.691 6.556 -0.221) 6.774 5.561 ( -10.970 -40.048 0.979) 41.535 7.510 ( -1.618 -21.599 -0.928) 21.679 7.958 ( 10.243 -10.778 -2.815) 15.134 9.015 ( -22.478 3.207 2.233) 22.815 9.888 ( -5.129 -41.485 1.890) 41.844 9.947 ( -5.968 -14.633 1.326) 15.859 12.581 ( -7.810 -7.221 -0.577) 10.653 12.786 ( -1.962 -20.342 -0.828) 20.453 13.535 ( 1.540 5.125 1.920) 5.685 15.831 ( 2.096 6.906 -1.746) 7.425 17.015 ( 1.936 5.732 2.218) 6.444 17.555 ( 0.673 3.955 -2.056) 4.508 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 0.825 0.825 1.118) 1.616 2.928 ( 2.097 2.097 0.729) 3.054 2.941 ( 0.803 0.803 0.809) 1.395 2.970 ( 2.764 2.764 -1.647) 4.242 2.988 ( 1.190 1.190 -1.685) 2.382 3.141 ( 4.319 4.319 1.225) 6.229 3.376 ( 2.954 2.954 4.330) 6.017 3.614 ( 1.310 1.310 -4.279) 4.663 4.094 ( 6.459 6.459 0.440) 9.144 4.196 ( -2.651 -2.651 0.412) 3.771 4.959 ( -17.201 -17.201 1.327) 24.362 5.194 ( 3.471 3.471 -0.218) 4.913 5.207 ( 2.204 2.204 -0.191) 3.123 7.212 ( -7.660 -7.660 -1.397) 10.923 7.933 ( 5.067 5.067 -4.104) 8.258 9.042 ( -5.804 -5.804 3.461) 8.908 9.176 ( -17.755 -17.755 2.406) 25.224 9.805 ( -2.460 -2.460 1.551) 3.809 12.473 ( -5.857 -5.857 -0.692) 8.312 12.475 ( -5.950 -5.950 -0.610) 8.437 13.600 ( 1.549 1.549 2.016) 2.977 15.926 ( 2.421 2.421 -2.008) 3.969 17.089 ( 1.744 1.744 1.572) 2.925 17.602 ( 0.992 0.992 -1.755) 2.247 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 0.000 0.000 -0.000) 0.000 0.747 ( 0.000 0.000 -0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 2.376 ( -0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 4.123 ( -0.000 -0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 8.331 ( 0.000 0.000 0.000) 0.000 8.331 ( 0.000 -0.000 0.000) 0.000 8.746 ( 0.000 0.000 0.000) 0.000 8.746 ( 0.000 0.000 0.000) 0.000 9.444 ( 0.000 0.000 0.000) 0.000 13.500 ( 0.000 0.000 0.000) 0.000 14.220 ( -0.000 0.000 0.000) 0.000 14.220 ( 0.000 0.000 0.000) 0.000 14.508 ( -0.000 0.000 0.000) 0.000 14.508 ( 0.000 0.000 0.000) 0.000 15.584 ( 0.000 0.000 0.000) 0.000 16.558 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 18.161 0.000 -0.000) 18.161 0.977 ( -11.261 0.000 0.000) 11.261 1.073 ( 26.563 0.000 -0.000) 26.563 1.529 ( 6.383 0.000 0.000) 6.383 1.774 ( 21.681 0.000 0.000) 21.681 2.382 ( 0.554 0.000 0.000) 0.554 2.509 ( 11.051 0.000 0.000) 11.051 2.674 ( -9.172 0.000 0.000) 9.172 3.091 ( -0.992 0.000 0.000) 0.992 3.179 ( 6.763 0.000 0.000) 6.763 3.978 ( -8.179 0.000 0.000) 8.179 5.541 ( -12.381 0.000 0.000) 12.381 8.463 ( 12.904 0.000 0.000) 12.904 8.884 ( 13.499 0.000 0.000) 13.499 8.992 ( 21.549 0.000 0.000) 21.549 9.325 ( 76.644 0.000 0.000) 76.644 9.425 ( -1.714 0.000 0.000) 1.714 13.462 ( -3.339 0.000 0.000) 3.339 14.088 ( -15.794 0.000 0.000) 15.794 14.181 ( -3.853 0.000 0.000) 3.853 14.480 ( -2.718 0.000 0.000) 2.718 14.738 ( 20.841 0.000 0.000) 20.841 15.301 ( -21.042 0.000 0.000) 21.042 16.505 ( -5.256 0.000 0.000) 5.256 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 3.981 0.000 0.000) 3.981 1.362 ( 19.876 0.000 0.000) 19.876 1.642 ( 27.538 0.000 0.000) 27.538 1.693 ( 9.182 0.000 0.000) 9.182 2.245 ( 23.976 0.000 0.000) 23.976 2.396 ( 0.794 0.000 0.000) 0.794 2.540 ( -3.801 0.000 0.000) 3.801 2.738 ( 10.858 0.000 0.000) 10.858 3.062 ( -1.873 0.000 0.000) 1.873 3.324 ( 6.610 0.000 0.000) 6.610 3.920 ( 3.302 0.000 0.000) 3.302 5.242 ( -16.026 0.000 0.000) 16.026 8.831 ( 23.003 0.000 0.000) 23.003 9.267 ( -5.014 0.000 0.000) 5.014 9.272 ( 24.482 0.000 0.000) 24.482 9.575 ( 24.153 0.000 0.000) 24.153 10.741 ( 58.357 0.000 0.000) 58.357 13.387 ( -3.511 0.000 0.000) 3.511 13.512 ( -38.288 0.000 0.000) 38.288 14.065 ( -7.761 0.000 0.000) 7.761 14.400 ( -5.220 0.000 0.000) 5.220 15.043 ( -2.800 0.000 0.000) 2.800 15.214 ( 22.924 0.000 -0.000) 22.924 16.350 ( -10.020 0.000 0.000) 10.020 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 15.471 0.000 0.000) 15.471 1.727 ( 16.066 0.000 -0.000) 16.066 1.878 ( 8.888 0.000 0.000) 8.888 2.111 ( 17.870 0.000 0.000) 17.870 2.411 ( 0.581 0.000 0.000) 0.581 2.498 ( -1.110 0.000 0.000) 1.110 2.657 ( 14.108 0.000 0.000) 14.108 2.966 ( 13.297 0.000 0.000) 13.297 3.017 ( -2.530 0.000 0.000) 2.530 3.456 ( 8.101 0.000 0.000) 8.101 4.097 ( 12.702 0.000 0.000) 12.702 4.936 ( -13.530 0.000 0.000) 13.530 9.026 ( -17.744 0.000 0.000) 17.744 9.355 ( 28.130 0.000 0.000) 28.130 9.840 ( 31.251 0.000 0.000) 31.251 10.064 ( 22.091 0.000 0.000) 22.091 11.664 ( 35.001 0.000 0.000) 35.001 12.749 ( -34.166 0.000 0.000) 34.166 13.346 ( 0.058 0.000 0.000) 0.058 13.869 ( -11.707 0.000 0.000) 11.707 14.274 ( -7.216 0.000 0.000) 7.216 15.111 ( 7.555 0.000 0.000) 7.555 15.557 ( 9.806 0.000 0.000) 9.806 16.116 ( -12.474 0.000 0.000) 12.474 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 19.844 0.000 0.000) 19.844 2.004 ( 11.497 0.000 -0.000) 11.497 2.041 ( 7.247 0.000 0.000) 7.247 2.332 ( 4.114 0.000 0.000) 4.114 2.417 ( -0.004 0.000 0.000) 0.004 2.494 ( 1.349 0.000 0.000) 1.349 2.796 ( 1.606 0.000 0.000) 1.606 2.962 ( -2.821 0.000 0.000) 2.821 3.238 ( 10.766 0.000 0.000) 10.766 3.684 ( 13.888 0.000 0.000) 13.888 4.370 ( 13.363 0.000 0.000) 13.363 4.737 ( -5.391 0.000 0.000) 5.391 8.579 ( -25.462 0.000 0.000) 25.462 9.923 ( 27.275 0.000 0.000) 27.275 10.444 ( 15.714 0.000 0.000) 15.714 10.497 ( 33.203 0.000 0.000) 33.203 12.191 ( -21.389 0.000 0.000) 21.389 12.198 ( 18.811 0.000 -0.000) 18.811 13.418 ( 7.542 0.000 0.000) 7.542 13.595 ( -15.407 0.000 0.000) 15.407 14.116 ( -8.173 0.000 0.000) 8.173 15.293 ( 9.593 0.000 0.000) 9.593 15.573 ( -8.381 0.000 0.000) 8.381 15.905 ( -7.122 0.000 0.000) 7.122 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 20.404 0.000 0.000) 20.404 2.166 ( 5.132 0.000 0.000) 5.132 2.192 ( 7.148 0.000 0.000) 7.148 2.346 ( -0.692 0.000 0.000) 0.692 2.410 ( -0.697 0.000 0.000) 0.697 2.532 ( 1.457 0.000 0.000) 1.457 2.760 ( -5.101 0.000 0.000) 5.101 2.908 ( -2.475 0.000 0.000) 2.475 3.351 ( 1.222 0.000 0.000) 1.222 3.960 ( 12.229 0.000 0.000) 12.229 4.604 ( 9.411 0.000 0.000) 9.411 4.716 ( 2.031 0.000 0.000) 2.031 8.077 ( -22.332 0.000 0.000) 22.332 10.411 ( 20.276 0.000 0.000) 20.276 10.702 ( 9.972 0.000 0.000) 9.972 11.141 ( 29.758 0.000 0.000) 29.758 11.866 ( -11.573 0.000 0.000) 11.573 12.454 ( 7.711 0.000 0.000) 7.711 13.259 ( -17.484 0.000 0.000) 17.484 13.635 ( 12.876 0.000 0.000) 12.876 13.958 ( -7.088 0.000 0.000) 7.088 15.312 ( -14.683 0.000 0.000) 14.683 15.468 ( 7.242 0.000 0.000) 7.242 15.801 ( -4.304 0.000 0.000) 4.304 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 2.190 0.000 0.000) 2.190 2.265 ( 16.795 0.000 0.000) 16.795 2.290 ( 2.529 0.000 0.000) 2.529 2.336 ( -0.176 0.000 0.000) 0.176 2.393 ( -0.704 0.000 0.000) 0.704 2.546 ( 0.184 0.000 0.000) 0.184 2.592 ( -11.091 0.000 0.000) 11.091 2.870 ( -1.069 0.000 0.000) 1.069 3.345 ( -0.676 0.000 0.000) 0.676 4.136 ( 4.677 0.000 0.000) 4.677 4.735 ( 3.350 0.000 0.000) 3.350 4.761 ( 1.499 0.000 0.000) 1.499 7.753 ( -8.673 0.000 0.000) 8.673 10.700 ( 7.643 0.000 0.000) 7.643 10.841 ( 3.653 0.000 0.000) 3.653 11.625 ( 15.365 0.000 0.000) 15.365 11.711 ( -3.909 0.000 0.000) 3.909 12.546 ( 2.016 0.000 0.000) 2.016 12.945 ( -11.004 0.000 0.000) 11.004 13.852 ( -2.956 0.000 0.000) 2.956 13.863 ( 7.469 0.000 0.000) 7.469 15.066 ( -7.811 0.000 0.000) 7.811 15.569 ( 2.628 0.000 -0.000) 2.628 15.733 ( -1.959 0.000 0.000) 1.959 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -4.405 -4.405 0.000) 6.229 0.914 ( 7.380 7.380 -0.000) 10.437 1.464 ( 24.982 24.982 0.000) 35.329 1.583 ( 5.798 5.798 0.000) 8.199 1.948 ( 14.776 14.776 0.000) 20.897 2.424 ( 2.521 2.521 0.000) 3.566 2.592 ( 8.270 8.270 -0.000) 11.695 2.604 ( -5.245 -5.245 0.000) 7.418 3.080 ( -1.588 -1.588 0.000) 2.246 3.254 ( 7.300 7.300 0.000) 10.324 3.925 ( -3.499 -3.499 0.000) 4.949 5.444 ( -9.179 -9.179 0.000) 12.981 8.343 ( 0.332 0.332 0.000) 0.470 8.667 ( -4.159 -4.159 0.000) 5.882 9.398 ( -2.648 -2.648 0.000) 3.744 9.478 ( 29.487 29.487 0.000) 41.701 10.128 ( 58.113 58.113 0.000) 82.184 13.407 ( -4.960 -4.960 0.000) 7.014 13.957 ( -18.122 -18.122 0.000) 25.629 14.065 ( -7.761 -7.761 0.000) 10.975 14.356 ( -7.155 -7.155 0.000) 10.118 15.050 ( 23.588 23.588 0.000) 33.359 15.185 ( -6.996 -6.996 -0.000) 9.894 16.460 ( -4.429 -4.429 0.000) 6.263 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 6.649 2.668 0.000) 7.164 1.216 ( 19.468 -4.576 -0.000) 19.999 1.747 ( 9.766 5.194 0.000) 11.061 1.959 ( 22.622 21.431 0.000) 31.161 2.298 ( 18.606 5.382 0.000) 19.369 2.468 ( 2.306 5.901 0.000) 6.336 2.524 ( -2.099 -1.092 0.000) 2.366 2.785 ( 9.715 4.577 0.000) 10.739 3.033 ( -2.802 -2.553 0.000) 3.791 3.423 ( 8.103 9.082 0.000) 12.172 3.915 ( 4.047 -0.231 0.000) 4.053 5.200 ( -14.126 -4.288 0.000) 14.763 8.545 ( 18.042 -18.736 0.000) 26.011 8.753 ( 11.608 -25.386 0.000) 27.914 9.296 ( -7.706 -2.889 0.000) 8.230 10.068 ( 27.580 28.544 0.000) 39.691 11.217 ( 46.515 37.049 0.000) 59.467 13.290 ( -5.993 -9.239 0.000) 11.013 13.376 ( -34.683 -13.285 0.000) 37.141 13.897 ( -9.826 -14.054 0.000) 17.149 14.219 ( -6.775 -12.385 0.000) 14.117 15.153 ( 3.923 9.672 0.000) 10.437 15.523 ( 20.205 22.596 0.000) 30.312 16.336 ( -7.377 -0.691 0.000) 7.409 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 15.911 4.707 0.000) 16.593 1.609 ( 18.361 -6.260 0.000) 19.399 1.949 ( 9.787 6.286 0.000) 11.632 2.307 ( 10.113 11.941 0.000) 15.648 2.487 ( 1.538 7.011 -0.000) 7.178 2.528 ( 2.967 4.805 0.000) 5.648 2.660 ( 13.066 0.548 0.000) 13.077 2.979 ( -2.260 -2.829 0.000) 3.621 2.983 ( 10.880 1.712 -0.000) 11.014 3.574 ( 8.242 10.672 0.000) 13.484 4.098 ( 12.904 0.323 0.000) 12.908 4.917 ( -13.028 -1.927 0.000) 13.170 8.968 ( -7.014 -11.334 0.000) 13.329 9.005 ( 26.329 -28.310 0.000) 38.661 9.177 ( 10.900 -31.715 0.000) 33.536 10.556 ( 20.816 20.406 0.000) 29.150 11.976 ( 29.441 25.543 0.000) 38.977 12.723 ( -27.768 -1.656 0.000) 27.817 13.192 ( -3.061 -14.988 0.000) 15.297 13.664 ( -13.312 -17.662 0.000) 22.117 14.077 ( -7.289 -14.058 0.000) 15.835 15.301 ( 9.751 16.127 0.000) 18.846 15.756 ( 1.125 9.891 0.000) 9.955 16.209 ( -3.620 12.638 0.000) 13.146 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 19.745 4.707 0.000) 20.298 1.929 ( 13.158 -4.292 0.000) 13.841 2.129 ( 8.026 7.664 0.000) 11.098 2.376 ( -0.479 1.828 0.000) 1.889 2.502 ( 0.034 8.288 0.000) 8.288 2.617 ( 4.063 10.782 0.000) 11.523 2.808 ( 2.483 1.201 0.000) 2.759 2.942 ( -1.681 -0.848 0.000) 1.883 3.210 ( 9.451 -2.596 0.000) 9.801 3.791 ( 12.933 9.901 0.000) 16.288 4.374 ( 13.428 0.560 0.000) 13.440 4.720 ( -5.631 -1.681 0.000) 5.876 8.579 ( -24.362 -0.218 0.000) 24.363 9.556 ( 27.328 -31.795 0.000) 41.925 9.585 ( 22.204 -49.294 0.000) 54.064 10.917 ( 15.523 5.978 0.000) 16.634 12.300 ( -14.435 11.582 0.000) 18.507 12.412 ( 14.228 16.787 -0.000) 22.006 13.185 ( 2.049 -21.939 0.000) 22.035 13.364 ( -16.364 -20.113 0.000) 25.929 13.944 ( -4.982 -11.614 0.000) 12.637 15.511 ( 10.417 18.654 0.000) 21.365 15.608 ( -12.779 0.066 0.000) 12.780 16.178 ( -1.258 24.416 0.000) 24.449 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 20.121 4.220 0.000) 20.558 2.134 ( 7.273 -2.927 0.000) 7.840 2.270 ( 5.966 8.776 0.000) 10.612 2.355 ( -0.945 0.893 0.000) 1.300 2.489 ( -1.311 8.221 0.000) 8.325 2.677 ( 2.255 10.551 0.000) 10.789 2.789 ( -4.285 3.044 0.000) 5.256 2.903 ( -2.189 0.764 -0.000) 2.318 3.312 ( 1.225 -3.715 0.000) 3.912 4.049 ( 11.478 8.351 0.000) 14.194 4.609 ( 9.419 0.600 0.000) 9.438 4.692 ( 1.853 -2.271 0.000) 2.931 8.095 ( -21.665 1.392 0.000) 21.709 9.987 ( 16.622 -49.450 0.000) 52.169 10.059 ( 21.489 -31.388 0.000) 38.039 11.193 ( 11.788 -13.546 0.000) 17.957 12.125 ( -3.335 23.497 0.000) 23.732 12.593 ( 5.357 8.692 0.000) 10.210 13.017 ( -17.582 -20.591 0.000) 27.076 13.205 ( -1.911 -33.643 0.000) 33.697 13.927 ( 3.790 -3.805 0.000) 5.371 15.327 ( -13.766 1.047 0.000) 13.806 15.696 ( 7.533 19.591 0.000) 20.989 16.134 ( -2.860 27.192 0.000) 27.342 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 2.203 -2.790 0.000) 3.554 2.297 ( 15.874 3.208 0.000) 16.195 2.344 ( -0.234 0.827 0.000) 0.859 2.369 ( 3.780 10.534 0.000) 11.192 2.451 ( -2.251 6.611 0.000) 6.984 2.638 ( -10.078 4.795 0.000) 11.161 2.715 ( 1.360 12.727 0.000) 12.800 2.862 ( -1.521 -0.253 -0.000) 1.542 3.308 ( -0.548 -3.515 0.000) 3.558 4.215 ( 4.431 7.459 0.000) 8.676 4.738 ( 1.594 -2.308 0.000) 2.805 4.739 ( 3.349 0.590 0.000) 3.400 7.779 ( -8.478 2.198 0.000) 8.758 10.220 ( 5.998 -45.362 0.000) 45.757 10.372 ( 8.453 -29.486 0.000) 30.673 11.365 ( 4.624 -28.348 0.000) 28.722 12.145 ( 3.680 29.523 0.000) 29.751 12.670 ( 2.371 8.611 0.000) 8.932 12.703 ( -11.292 -20.160 0.000) 23.106 13.127 ( -3.673 -45.820 0.000) 45.967 14.038 ( 4.616 -1.063 0.000) 4.737 15.106 ( -6.709 4.030 0.000) 7.826 15.801 ( 2.699 19.873 0.000) 20.055 16.085 ( -1.484 28.363 0.000) 28.402 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 10.048 10.048 0.000) 14.210 1.281 ( 10.518 10.518 -0.000) 14.874 1.892 ( 8.991 8.991 0.000) 12.715 2.339 ( 12.148 12.148 0.000) 17.180 2.454 ( 9.571 9.571 -0.000) 13.535 2.544 ( 5.921 5.921 0.000) 8.373 2.589 ( 5.744 5.744 0.000) 8.123 2.905 ( 6.605 6.605 0.000) 9.341 2.974 ( -2.796 -2.796 -0.000) 3.953 3.645 ( 11.518 11.518 0.000) 16.288 3.940 ( 4.075 4.075 0.000) 5.763 5.065 ( -9.057 -9.057 0.000) 12.809 8.320 ( -2.024 -2.024 -0.000) 2.863 8.384 ( -10.182 -10.182 0.000) 14.400 9.191 ( -8.110 -8.110 0.000) 11.470 10.543 ( 17.446 17.446 0.000) 24.672 11.954 ( 33.495 33.495 0.000) 47.369 13.032 ( -18.292 -18.292 0.000) 25.869 13.050 ( -13.563 -13.563 0.000) 19.181 13.585 ( -16.267 -16.267 0.000) 23.005 13.996 ( -9.688 -9.688 0.000) 13.701 15.389 ( 13.183 13.183 0.000) 18.644 15.850 ( 5.541 5.541 0.000) 7.836 16.395 ( 8.487 8.487 0.000) 12.003 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 15.985 10.625 0.000) 19.194 1.576 ( 16.991 3.663 -0.000) 17.381 2.095 ( 10.630 7.643 0.000) 13.093 2.417 ( 0.062 1.301 0.000) 1.302 2.636 ( 6.699 5.421 -0.000) 8.618 2.714 ( 7.481 6.651 0.000) 10.010 2.723 ( 5.790 8.657 0.000) 10.415 2.959 ( 2.470 3.451 0.000) 4.244 3.033 ( 6.111 3.079 -0.000) 6.843 3.842 ( 8.787 15.015 0.000) 17.397 4.122 ( 13.198 2.583 0.000) 13.448 4.856 ( -10.898 -4.246 0.000) 11.696 8.348 ( 5.976 -32.637 0.000) 33.180 8.454 ( 14.184 -22.886 0.000) 26.925 8.947 ( -16.422 -7.282 0.000) 17.964 10.756 ( 4.398 -0.154 0.000) 4.400 12.503 ( 17.821 23.161 0.000) 29.223 12.734 ( -10.342 3.535 -0.000) 10.930 12.796 ( -8.353 -21.343 0.000) 22.919 13.244 ( -17.577 -23.157 0.000) 29.073 13.825 ( -7.232 -10.883 0.000) 13.067 15.665 ( 13.841 18.728 0.000) 23.287 15.787 ( -8.593 -4.010 0.000) 9.482 16.596 ( 8.432 20.662 0.000) 22.316 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 18.966 9.671 0.000) 21.290 1.904 ( 14.514 2.430 0.000) 14.716 2.297 ( 9.021 8.023 0.000) 12.072 2.403 ( -1.119 1.251 0.000) 1.678 2.715 ( 1.779 10.234 0.000) 10.387 2.764 ( 0.589 1.398 0.000) 1.517 2.855 ( 5.175 4.892 0.000) 7.121 3.028 ( 2.469 10.509 0.000) 10.795 3.153 ( 5.268 -2.381 0.000) 5.781 4.044 ( 11.335 14.429 0.000) 18.349 4.403 ( 13.483 2.611 0.000) 13.733 4.673 ( -6.149 -2.887 0.000) 6.793 8.530 ( -17.388 -19.986 0.000) 26.491 8.594 ( 10.666 -32.629 0.000) 34.328 8.837 ( 22.548 -36.041 0.000) 42.513 10.768 ( -2.105 -16.733 0.000) 16.865 12.456 ( -11.171 -25.871 0.000) 28.180 12.584 ( -6.976 9.811 0.000) 12.038 12.908 ( -14.028 -19.795 -0.000) 24.261 12.914 ( 7.893 9.210 0.000) 12.129 13.733 ( -0.716 -9.952 0.000) 9.978 15.577 ( -11.270 -2.253 0.000) 11.493 15.928 ( 11.934 21.051 0.000) 24.199 16.696 ( 1.782 23.994 0.000) 24.060 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 18.966 8.230 0.000) 20.674 2.133 ( 8.055 3.257 0.000) 8.689 2.382 ( -0.785 1.820 0.000) 1.982 2.449 ( 6.052 8.301 0.000) 10.273 2.720 ( -1.022 11.815 0.000) 11.859 2.788 ( 1.951 0.549 0.000) 2.027 2.904 ( -0.586 10.019 0.000) 10.036 3.043 ( -0.632 12.232 0.000) 12.249 3.213 ( 0.674 -5.645 0.000) 5.685 4.268 ( 9.962 12.701 0.000) 16.142 4.627 ( 1.072 -4.095 0.000) 4.233 4.637 ( 9.333 2.424 0.000) 9.643 8.085 ( -20.218 -5.498 0.000) 20.953 8.956 ( 19.068 -49.033 0.000) 52.610 9.302 ( 21.989 -40.903 0.000) 46.439 10.690 ( -5.565 -31.981 0.000) 32.461 12.240 ( -9.730 -40.975 0.000) 42.114 12.376 ( -12.347 -17.936 0.000) 21.775 12.750 ( -2.655 11.862 0.000) 12.155 12.938 ( -3.841 5.421 0.000) 6.644 13.803 ( 6.116 -8.577 0.000) 10.534 15.364 ( -9.196 3.080 0.000) 9.698 16.131 ( 7.911 21.592 0.000) 22.996 16.693 ( -1.360 25.832 0.000) 25.868 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 2.356 3.790 0.000) 4.463 2.372 ( -0.310 1.953 0.000) 1.978 2.391 ( 13.461 6.066 0.000) 14.765 2.537 ( 2.455 7.293 0.000) 7.695 2.674 ( -3.857 10.652 0.000) 11.329 2.831 ( 1.653 0.032 0.000) 1.654 2.838 ( -4.213 16.847 -0.000) 17.366 3.021 ( -1.040 13.979 0.000) 14.018 3.211 ( -0.175 -5.705 0.000) 5.708 4.413 ( 3.904 11.603 0.000) 12.242 4.667 ( 1.675 -4.692 0.000) 4.982 4.766 ( 3.305 2.253 0.000) 4.000 7.789 ( -7.986 -4.138 0.000) 8.994 9.277 ( 10.265 -44.324 0.000) 45.498 9.643 ( 9.910 -40.507 0.000) 41.702 10.568 ( -4.848 -47.818 0.000) 48.063 12.087 ( -4.543 -51.118 0.000) 51.320 12.184 ( -5.326 -26.522 0.000) 27.052 12.730 ( -0.202 23.404 0.000) 23.404 12.852 ( -3.007 4.168 0.000) 5.139 13.908 ( 3.178 -10.868 0.000) 11.323 15.231 ( -3.572 8.362 0.000) 9.093 16.239 ( 2.743 21.555 0.000) 21.729 16.666 ( -0.918 26.843 0.000) 26.858 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 15.054 15.054 0.000) 21.290 1.748 ( 12.534 12.534 -0.000) 17.726 2.253 ( 8.354 8.354 0.000) 11.814 2.429 ( 0.271 0.271 0.000) 0.383 2.724 ( 4.455 4.455 0.000) 6.301 2.767 ( -0.918 -0.918 0.000) 1.299 2.890 ( 9.170 9.170 0.000) 12.968 3.095 ( 2.810 2.810 0.000) 3.974 3.125 ( 8.902 8.902 -0.000) 12.589 4.132 ( 12.161 12.161 0.000) 17.198 4.236 ( 10.122 10.122 0.000) 14.314 4.744 ( -6.719 -6.719 0.000) 9.502 7.843 ( -16.592 -16.592 0.000) 23.464 8.159 ( -5.772 -5.772 0.000) 8.162 8.737 ( -13.975 -13.975 0.000) 19.764 10.626 ( -10.391 -10.391 0.000) 14.695 12.288 ( -23.925 -23.925 0.000) 33.835 12.745 ( -25.508 -25.508 0.000) 36.074 12.854 ( 6.724 6.724 0.000) 9.509 12.955 ( 16.429 16.429 0.000) 23.234 13.627 ( -8.720 -8.720 0.000) 12.331 15.670 ( -6.728 -6.728 0.000) 9.515 16.024 ( 16.524 16.524 0.000) 23.368 16.932 ( 12.080 12.080 0.000) 17.084 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 17.360 13.452 0.000) 21.962 2.029 ( 14.000 9.665 0.000) 17.012 2.431 ( -0.110 1.481 -0.000) 1.485 2.434 ( 9.218 5.640 0.000) 10.807 2.758 ( 0.488 -0.470 0.000) 0.677 2.812 ( 3.964 2.162 0.000) 4.515 3.064 ( 7.844 12.671 0.000) 14.903 3.136 ( 1.219 0.888 0.000) 1.508 3.247 ( 3.311 9.283 0.000) 9.856 4.341 ( 10.009 14.290 0.000) 17.447 4.493 ( 12.958 6.657 0.000) 14.569 4.607 ( -6.044 -3.706 0.000) 7.089 7.668 ( -2.713 -38.668 0.000) 38.763 8.212 ( 10.103 -24.328 0.000) 26.342 8.420 ( -14.928 -10.586 0.000) 18.301 10.391 ( -13.128 -18.244 0.000) 22.476 11.821 ( -22.190 -32.443 0.000) 39.306 12.220 ( -25.351 -31.228 0.000) 40.223 12.991 ( 6.072 12.851 0.000) 14.213 13.134 ( -0.462 8.467 0.000) 8.480 13.519 ( -0.176 -11.718 0.000) 11.720 15.542 ( -5.503 -0.811 0.000) 5.562 16.318 ( 12.483 17.176 0.000) 21.233 17.089 ( 4.130 14.795 0.000) 15.361 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 16.909 11.352 0.000) 20.366 2.264 ( 8.638 9.383 -0.000) 12.754 2.427 ( -0.170 2.592 0.000) 2.598 2.597 ( 6.492 6.238 0.000) 9.004 2.790 ( 2.554 0.469 0.000) 2.596 2.870 ( 1.474 3.857 0.000) 4.129 3.124 ( -1.768 -1.713 0.000) 2.462 3.205 ( 4.909 16.970 0.000) 17.666 3.278 ( 0.280 9.904 0.000) 9.908 4.533 ( 8.523 13.079 0.000) 15.611 4.534 ( -0.809 -4.925 -0.000) 4.991 4.717 ( 8.852 5.687 0.000) 10.521 7.583 ( -8.700 -43.855 0.000) 44.709 8.319 ( 8.322 -14.811 0.000) 16.989 8.509 ( 17.531 -35.946 0.000) 39.993 10.058 ( -20.804 -27.337 0.000) 34.353 11.406 ( -18.564 -39.495 0.000) 43.640 11.782 ( -16.825 -35.108 0.000) 38.931 13.004 ( -9.065 -0.011 0.000) 9.065 13.089 ( 3.589 15.616 0.000) 16.023 13.575 ( 3.310 -14.221 0.000) 14.601 15.459 ( -2.641 6.273 0.000) 6.806 16.521 ( 7.626 16.714 0.000) 18.372 17.126 ( 0.200 16.905 0.000) 16.906 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 2.680 9.603 0.000) 9.970 2.423 ( -0.281 3.204 0.000) 3.216 2.538 ( 10.190 8.481 0.000) 13.257 2.686 ( 2.387 7.393 0.000) 7.769 2.839 ( 1.640 1.055 0.000) 1.950 2.863 ( -2.037 8.615 -0.000) 8.852 3.067 ( -2.543 -3.387 0.000) 4.235 3.268 ( 1.455 19.502 0.000) 19.556 3.275 ( -0.236 10.623 0.000) 10.626 4.551 ( 1.242 -6.813 0.000) 6.925 4.659 ( 3.399 12.289 0.000) 12.750 4.839 ( 3.111 5.100 0.000) 5.974 7.403 ( -5.943 -37.126 0.000) 37.599 8.653 ( 18.439 -15.850 0.000) 24.315 8.814 ( 9.764 -40.501 0.000) 41.661 9.592 ( -21.152 -44.770 0.000) 49.515 11.115 ( -8.696 -43.833 0.000) 44.687 11.565 ( -5.006 -34.849 0.000) 35.207 12.856 ( -4.315 -3.521 0.000) 5.570 13.136 ( 1.154 16.605 0.000) 16.645 13.618 ( 1.011 -17.652 0.000) 17.681 15.429 ( -0.593 10.808 0.000) 10.824 16.623 ( 2.545 16.191 0.000) 16.390 17.120 ( -0.359 18.060 0.000) 18.063 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 15.356 15.356 0.000) 21.717 2.264 ( 12.585 12.585 -0.000) 17.798 2.459 ( 1.282 1.282 0.000) 1.813 2.548 ( 6.498 6.498 0.000) 9.190 2.766 ( 1.471 1.471 0.000) 2.081 2.862 ( 2.804 2.804 0.000) 3.966 3.164 ( 1.398 1.398 0.000) 1.977 3.305 ( 11.038 11.038 0.000) 15.610 3.379 ( 4.020 4.020 0.000) 5.685 4.523 ( -4.519 -4.519 0.000) 6.391 4.590 ( 10.294 10.294 0.000) 14.559 4.672 ( 10.482 10.482 0.000) 14.824 7.046 ( -23.316 -23.316 0.000) 32.974 7.898 ( -6.707 -6.707 0.000) 9.486 8.161 ( -12.854 -12.854 0.000) 18.178 10.066 ( -15.195 -15.195 0.000) 21.489 11.204 ( -28.387 -28.387 0.000) 40.145 11.560 ( -32.550 -32.550 0.000) 46.033 13.211 ( 8.681 8.681 -0.000) 12.276 13.221 ( -3.212 -3.212 0.000) 4.543 13.265 ( -9.667 -9.667 0.000) 13.671 15.553 ( 1.802 1.802 0.000) 2.549 16.611 ( 11.889 11.889 0.000) 16.814 17.300 ( 6.609 6.609 0.000) 9.347 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( 2.710 5.510 0.000) 6.141 2.494 ( 6.802 9.057 -0.000) 11.326 2.496 ( 14.385 13.019 0.000) 19.402 2.696 ( 7.492 4.008 0.000) 8.497 2.816 ( 3.177 2.014 0.000) 3.762 2.914 ( 2.062 1.896 0.000) 2.801 3.167 ( -1.365 4.892 0.000) 5.079 3.427 ( 1.158 5.004 0.000) 5.136 3.514 ( 9.437 13.193 0.000) 16.221 4.438 ( -3.382 -4.491 0.000) 5.622 4.773 ( 7.906 10.357 0.000) 13.030 4.863 ( 7.660 8.499 0.000) 11.441 6.687 ( -13.713 -41.310 0.000) 43.527 7.912 ( 6.456 -22.650 0.000) 23.552 8.033 ( 3.064 -14.673 0.000) 14.989 9.674 ( -26.391 -11.335 0.000) 28.722 10.696 ( -21.553 -30.435 0.000) 37.294 11.011 ( -19.559 -40.671 0.000) 45.129 12.950 ( -14.052 -4.586 0.000) 14.782 13.236 ( -1.097 -18.945 0.000) 18.977 13.343 ( 4.624 9.740 0.000) 10.782 15.602 ( 2.644 7.345 0.000) 7.807 16.798 ( 6.771 10.854 0.000) 12.792 17.379 ( 1.910 8.671 0.000) 8.879 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 0.238 3.389 0.000) 3.398 2.603 ( 2.590 11.925 0.000) 12.203 2.724 ( 6.526 9.507 0.000) 11.531 2.825 ( 5.100 6.039 0.000) 7.905 2.873 ( 1.845 2.178 0.000) 2.854 2.936 ( -0.077 -0.284 0.000) 0.294 3.117 ( -2.776 8.987 0.000) 9.406 3.439 ( 0.231 5.753 0.000) 5.757 3.653 ( 3.642 17.145 0.000) 17.527 4.402 ( -0.442 -7.642 0.000) 7.655 4.892 ( 3.362 10.569 0.000) 11.091 4.967 ( 2.538 7.305 0.000) 7.733 6.483 ( -5.766 -48.793 0.000) 49.132 8.062 ( 5.654 -33.347 0.000) 33.823 8.324 ( 24.163 -23.033 0.000) 33.382 9.025 ( -34.266 -7.971 0.000) 35.181 10.374 ( -9.077 -28.987 0.000) 30.375 10.786 ( -4.444 -42.210 0.000) 42.443 12.735 ( -6.104 -7.801 0.000) 9.905 13.215 ( -0.697 -21.865 0.000) 21.876 13.403 ( 1.425 10.119 0.000) 10.219 15.643 ( 1.185 9.940 0.000) 10.010 16.887 ( 2.174 10.123 0.000) 10.354 17.397 ( 0.246 9.817 0.000) 9.820 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 1.778 1.778 0.000) 2.515 2.707 ( 8.793 8.793 0.000) 12.436 2.751 ( 11.460 11.460 0.000) 16.207 2.788 ( 5.288 5.288 0.000) 7.478 2.867 ( 2.945 2.945 0.000) 4.165 2.961 ( 2.490 2.490 0.000) 3.522 3.265 ( 3.846 3.846 0.000) 5.439 3.494 ( 2.081 2.081 0.000) 2.942 3.745 ( 10.412 10.412 0.000) 14.725 4.353 ( -4.169 -4.169 0.000) 5.896 4.953 ( 7.749 7.749 0.000) 10.958 5.025 ( 6.741 6.741 0.000) 9.534 5.978 ( -28.572 -28.572 0.000) 40.407 7.599 ( -9.130 -9.130 -0.000) 12.912 7.827 ( -3.036 -3.036 0.000) 4.294 9.480 ( -13.238 -13.238 0.000) 18.721 10.202 ( -18.392 -18.392 -0.000) 26.010 10.236 ( -31.474 -31.474 0.000) 44.510 12.842 ( -10.942 -10.942 0.000) 15.474 12.857 ( -11.884 -11.884 0.000) 16.807 13.489 ( 5.053 5.053 0.000) 7.146 15.735 ( 5.553 5.553 0.000) 7.853 16.963 ( 5.821 5.821 0.000) 8.233 17.495 ( 3.376 3.376 0.000) 4.774 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 0.598 2.496 0.000) 2.567 2.821 ( 2.575 8.940 0.000) 9.304 2.879 ( 3.208 4.885 0.000) 5.844 2.912 ( 3.114 3.477 0.000) 4.667 2.920 ( 1.771 2.327 -0.000) 2.925 3.014 ( 2.636 7.701 0.000) 8.140 3.307 ( 0.585 8.721 0.000) 8.741 3.520 ( 0.652 2.737 0.000) 2.814 3.935 ( 7.185 10.743 0.000) 12.924 4.266 ( -3.932 -5.140 0.000) 6.472 5.076 ( 3.920 7.646 0.000) 8.592 5.113 ( 1.726 6.558 0.000) 6.781 5.571 ( -10.822 -39.749 0.000) 41.196 7.501 ( -1.776 -21.910 0.000) 21.981 7.929 ( 9.750 -11.363 0.000) 14.973 9.038 ( -22.505 4.058 0.000) 22.868 9.909 ( -4.521 -43.157 0.000) 43.393 9.959 ( -5.886 -12.713 0.000) 14.009 12.575 ( -7.775 -7.295 0.000) 10.661 12.777 ( -1.991 -20.247 0.000) 20.345 13.554 ( 1.536 5.207 0.000) 5.428 15.813 ( 2.031 6.718 0.000) 7.018 17.039 ( 1.800 5.222 0.000) 5.523 17.533 ( 0.771 4.210 0.000) 4.280 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.27e-07 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 0.893 0.893 0.000) 1.264 2.941 ( 2.836 2.836 -0.000) 4.010 2.948 ( 2.298 2.298 0.000) 3.249 2.958 ( 1.215 1.215 0.000) 1.718 2.962 ( 0.994 0.994 -0.000) 1.405 3.153 ( 4.404 4.404 0.000) 6.228 3.434 ( 3.370 3.370 0.000) 4.766 3.557 ( 0.949 0.949 0.000) 1.343 4.098 ( 6.290 6.290 0.000) 8.895 4.200 ( -2.772 -2.772 0.000) 3.920 4.972 ( -17.134 -17.134 0.000) 24.231 5.191 ( 3.500 3.500 0.000) 4.949 5.205 ( 2.213 2.213 0.000) 3.130 7.198 ( -7.798 -7.798 0.000) 11.029 7.891 ( 4.355 4.355 0.000) 6.159 9.077 ( -5.719 -5.719 0.000) 8.088 9.201 ( -16.951 -16.951 0.000) 23.972 9.820 ( -2.466 -2.466 0.000) 3.487 12.466 ( -5.793 -5.793 0.000) 8.193 12.469 ( -5.970 -5.970 0.000) 8.443 13.621 ( 1.574 1.574 0.000) 2.226 15.906 ( 2.349 2.349 0.000) 3.322 17.105 ( 1.572 1.572 0.000) 2.223 17.583 ( 1.075 1.075 0.000) 1.520 =================== 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 3/24336 10.0 1963.457 1963.457 807.675 -0.000 -0.000 0.000 3/24336 20.0 498.147 498.147 76.777 -0.000 -0.000 0.000 3/24336 30.0 222.939 222.939 25.179 -0.000 -0.000 0.000 3/24336 40.0 133.844 133.844 14.341 -0.000 -0.000 0.000 3/24336 50.0 93.995 93.995 10.107 -0.000 -0.000 0.000 3/24336 60.0 71.762 71.762 7.806 -0.000 -0.000 0.000 3/24336 70.0 57.533 57.533 6.324 -0.000 -0.000 0.000 3/24336 80.0 47.646 47.646 5.282 -0.000 -0.000 0.000 3/24336 90.0 40.414 40.414 4.513 -0.000 -0.000 0.000 3/24336 100.0 34.937 34.937 3.926 -0.000 -0.000 0.000 3/24336 110.0 30.679 30.679 3.466 -0.000 -0.000 0.000 3/24336 120.0 27.296 27.296 3.098 -0.000 -0.000 0.000 3/24336 130.0 24.559 24.559 2.799 -0.000 -0.000 0.000 3/24336 140.0 22.309 22.309 2.552 -0.000 -0.000 0.000 3/24336 150.0 20.432 20.432 2.346 -0.000 -0.000 0.000 3/24336 160.0 18.846 18.846 2.170 -0.000 -0.000 0.000 3/24336 170.0 17.491 17.491 2.020 -0.000 -0.000 0.000 3/24336 180.0 16.320 16.320 1.889 -0.000 -0.000 0.000 3/24336 190.0 15.299 15.299 1.775 -0.000 -0.000 0.000 3/24336 200.0 14.402 14.402 1.674 -0.000 -0.000 0.000 3/24336 210.0 13.607 13.607 1.585 -0.000 -0.000 0.000 3/24336 220.0 12.897 12.897 1.505 -0.000 -0.000 0.000 3/24336 230.0 12.261 12.261 1.433 -0.000 -0.000 0.000 3/24336 240.0 11.686 11.686 1.368 -0.000 -0.000 0.000 3/24336 250.0 11.164 11.164 1.308 -0.000 -0.000 0.000 3/24336 260.0 10.689 10.689 1.254 -0.000 -0.000 0.000 3/24336 270.0 10.254 10.254 1.205 -0.000 -0.000 0.000 3/24336 280.0 9.854 9.854 1.159 -0.000 -0.000 0.000 3/24336 290.0 9.485 9.485 1.116 -0.000 -0.000 0.000 3/24336 300.0 9.143 9.143 1.077 -0.000 -0.000 0.000 3/24336 310.0 8.826 8.826 1.041 -0.000 -0.000 0.000 3/24336 320.0 8.531 8.531 1.007 -0.000 -0.000 0.000 3/24336 330.0 8.255 8.255 0.975 -0.000 -0.000 0.000 3/24336 340.0 7.998 7.998 0.945 -0.000 -0.000 0.000 3/24336 350.0 7.756 7.756 0.917 -0.000 -0.000 0.000 3/24336 360.0 7.529 7.529 0.891 -0.000 -0.000 0.000 3/24336 370.0 7.315 7.315 0.866 -0.000 -0.000 0.000 3/24336 380.0 7.113 7.113 0.843 -0.000 -0.000 0.000 3/24336 390.0 6.922 6.922 0.820 -0.000 -0.000 0.000 3/24336 400.0 6.742 6.742 0.799 -0.000 -0.000 0.000 3/24336 410.0 6.570 6.570 0.779 -0.000 -0.000 0.000 3/24336 420.0 6.408 6.408 0.761 -0.000 -0.000 0.000 3/24336 430.0 6.253 6.253 0.742 -0.000 -0.000 0.000 3/24336 440.0 6.106 6.106 0.725 -0.000 -0.000 0.000 3/24336 450.0 5.966 5.966 0.709 -0.000 -0.000 0.000 3/24336 460.0 5.832 5.832 0.693 -0.000 -0.000 0.000 3/24336 470.0 5.705 5.705 0.678 -0.000 -0.000 0.000 3/24336 480.0 5.582 5.582 0.664 -0.000 -0.000 0.000 3/24336 490.0 5.465 5.465 0.650 -0.000 -0.000 0.000 3/24336 500.0 5.353 5.353 0.637 -0.000 -0.000 0.000 3/24336 510.0 5.245 5.245 0.624 -0.000 -0.000 0.000 3/24336 520.0 5.142 5.142 0.612 -0.000 -0.000 0.000 3/24336 530.0 5.043 5.043 0.600 -0.000 -0.000 0.000 3/24336 540.0 4.948 4.948 0.589 -0.000 -0.000 0.000 3/24336 550.0 4.856 4.856 0.578 -0.000 -0.000 0.000 3/24336 560.0 4.767 4.767 0.568 -0.000 -0.000 0.000 3/24336 570.0 4.682 4.682 0.558 -0.000 -0.000 0.000 3/24336 580.0 4.600 4.600 0.548 -0.000 -0.000 0.000 3/24336 590.0 4.520 4.520 0.539 -0.000 -0.000 0.000 3/24336 600.0 4.444 4.444 0.530 -0.000 -0.000 0.000 3/24336 610.0 4.370 4.370 0.521 -0.000 -0.000 0.000 3/24336 620.0 4.298 4.298 0.513 -0.000 -0.000 0.000 3/24336 630.0 4.229 4.229 0.504 -0.000 -0.000 0.000 3/24336 640.0 4.162 4.162 0.496 -0.000 -0.000 0.000 3/24336 650.0 4.097 4.097 0.489 -0.000 -0.000 0.000 3/24336 660.0 4.034 4.034 0.481 -0.000 -0.000 0.000 3/24336 670.0 3.973 3.973 0.474 -0.000 -0.000 0.000 3/24336 680.0 3.914 3.914 0.467 -0.000 -0.000 0.000 3/24336 690.0 3.856 3.856 0.460 -0.000 -0.000 0.000 3/24336 700.0 3.801 3.801 0.454 -0.000 -0.000 0.000 3/24336 710.0 3.747 3.747 0.447 -0.000 -0.000 0.000 3/24336 720.0 3.694 3.694 0.441 -0.000 -0.000 0.000 3/24336 730.0 3.643 3.643 0.435 -0.000 -0.000 0.000 3/24336 740.0 3.593 3.593 0.429 -0.000 -0.000 0.000 3/24336 750.0 3.545 3.545 0.423 -0.000 -0.000 0.000 3/24336 760.0 3.498 3.498 0.418 -0.000 -0.000 0.000 3/24336 770.0 3.452 3.452 0.412 -0.000 -0.000 0.000 3/24336 780.0 3.407 3.407 0.407 -0.000 -0.000 0.000 3/24336 790.0 3.364 3.364 0.402 -0.000 -0.000 0.000 3/24336 800.0 3.321 3.321 0.397 -0.000 -0.000 0.000 3/24336 810.0 3.280 3.280 0.392 -0.000 -0.000 0.000 3/24336 820.0 3.240 3.240 0.387 -0.000 -0.000 0.000 3/24336 830.0 3.200 3.200 0.382 -0.000 -0.000 0.000 3/24336 840.0 3.162 3.162 0.378 -0.000 -0.000 0.000 3/24336 850.0 3.124 3.124 0.373 -0.000 -0.000 0.000 3/24336 860.0 3.088 3.088 0.369 -0.000 -0.000 0.000 3/24336 870.0 3.052 3.052 0.365 -0.000 -0.000 0.000 3/24336 880.0 3.017 3.017 0.361 -0.000 -0.000 0.000 3/24336 890.0 2.983 2.983 0.357 -0.000 -0.000 0.000 3/24336 900.0 2.950 2.950 0.353 -0.000 -0.000 0.000 3/24336 910.0 2.917 2.917 0.349 -0.000 -0.000 0.000 3/24336 920.0 2.885 2.885 0.345 -0.000 -0.000 0.000 3/24336 930.0 2.854 2.854 0.341 -0.000 -0.000 0.000 3/24336 940.0 2.824 2.824 0.338 -0.000 -0.000 0.000 3/24336 950.0 2.794 2.794 0.334 -0.000 -0.000 0.000 3/24336 960.0 2.764 2.764 0.331 -0.000 -0.000 0.000 3/24336 970.0 2.736 2.736 0.327 -0.000 -0.000 0.000 3/24336 980.0 2.708 2.708 0.324 -0.000 -0.000 0.000 3/24336 990.0 2.680 2.680 0.321 -0.000 -0.000 0.000 3/24336 1000.0 2.653 2.653 0.317 -0.000 -0.000 0.000 3/24336 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:44:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|