----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:51:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 3.845822290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.845822290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.826145190000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84531774481172 15.999 2 O 0.00000000000000 0.50000000000000 0.84531774481172 15.999 3 O 0.00000000000000 0.50000000000000 0.15468225518827 15.999 4 O 0.50000000000000 0.00000000000000 0.15468225518827 15.999 *5 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 *6 Bi 0.50000000000000 0.50000000000000 0.28232019448691 208.980 7 Bi 0.50000000000000 0.50000000000000 0.71767980551309 208.980 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.845822290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.845822290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.826145190000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84531774481172 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.84531774481172 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.15468225518827 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.15468225518827 15.999 > 4 *5 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.28232019448691 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.71767980551309 208.980 > 7 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.537466869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.537466869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.652290380000000 Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.42265887240586 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42265887240586 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42265887240586 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42265887240586 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42265887240586 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42265887240586 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42265887240586 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42265887240586 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42265887240586 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92265887240586 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92265887240586 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92265887240586 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92265887240586 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92265887240586 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92265887240586 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92265887240586 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92265887240586 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92265887240586 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42265887240586 15.999 > 2 20 O 0.33333333333333 0.16666666666667 0.42265887240586 15.999 > 2 21 O 0.66666666666667 0.16666666666667 0.42265887240586 15.999 > 2 22 O 0.00000000000000 0.50000000000000 0.42265887240586 15.999 > 2 23 O 0.33333333333333 0.50000000000000 0.42265887240586 15.999 > 2 24 O 0.66666666666667 0.50000000000000 0.42265887240586 15.999 > 2 25 O 0.00000000000000 0.83333333333333 0.42265887240586 15.999 > 2 26 O 0.33333333333333 0.83333333333333 0.42265887240586 15.999 > 2 27 O 0.66666666666667 0.83333333333333 0.42265887240586 15.999 > 2 28 O 0.00000000000000 0.16666666666667 0.92265887240586 15.999 > 2 29 O 0.33333333333333 0.16666666666667 0.92265887240586 15.999 > 2 30 O 0.66666666666667 0.16666666666667 0.92265887240586 15.999 > 2 31 O 0.00000000000000 0.50000000000000 0.92265887240586 15.999 > 2 32 O 0.33333333333333 0.50000000000000 0.92265887240586 15.999 > 2 33 O 0.66666666666667 0.50000000000000 0.92265887240586 15.999 > 2 34 O 0.00000000000000 0.83333333333333 0.92265887240586 15.999 > 2 35 O 0.33333333333333 0.83333333333333 0.92265887240586 15.999 > 2 36 O 0.66666666666667 0.83333333333333 0.92265887240586 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.07734112759414 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.07734112759414 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.07734112759414 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.07734112759414 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.07734112759414 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.07734112759414 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.07734112759414 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.07734112759414 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.07734112759414 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.57734112759414 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.57734112759414 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.57734112759414 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.57734112759414 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.57734112759414 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.57734112759414 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.57734112759414 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.57734112759414 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.57734112759414 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.07734112759414 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.07734112759414 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.07734112759414 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.07734112759414 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.07734112759414 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.07734112759414 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.07734112759414 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.07734112759414 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.07734112759414 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.57734112759414 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.57734112759414 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.57734112759414 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.57734112759414 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.57734112759414 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.57734112759414 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.57734112759414 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.57734112759414 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.57734112759414 15.999 > 4 *73 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 5 74 Dy 0.33333333333333 0.00000000000000 0.00000000000000 162.500 > 5 75 Dy 0.66666666666667 0.00000000000000 0.00000000000000 162.500 > 5 76 Dy 0.00000000000000 0.33333333333333 0.00000000000000 162.500 > 5 77 Dy 0.33333333333333 0.33333333333333 0.00000000000000 162.500 > 5 78 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 > 5 79 Dy 0.00000000000000 0.66666666666667 0.00000000000000 162.500 > 5 80 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 > 5 81 Dy 0.66666666666667 0.66666666666667 0.00000000000000 162.500 > 5 82 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 5 83 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 5 84 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 5 85 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 5 86 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 5 87 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 5 88 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 5 89 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 5 90 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.14116009724346 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.14116009724346 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.14116009724346 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.14116009724346 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.14116009724346 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.14116009724346 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.14116009724346 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.14116009724346 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.14116009724346 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.64116009724346 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.64116009724346 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.64116009724346 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.64116009724346 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.64116009724346 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.64116009724346 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.64116009724346 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.64116009724346 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.64116009724346 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.35883990275654 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.35883990275654 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.35883990275654 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.35883990275654 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.35883990275654 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.35883990275654 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.35883990275654 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.35883990275654 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.35883990275654 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.85883990275654 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.85883990275654 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.85883990275654 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.85883990275654 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.85883990275654 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.85883990275654 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.85883990275654 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.85883990275654 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.85883990275654 208.980 > 7 *127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 8 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 8 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 8 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 8 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 8 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 8 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 8 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 8 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 8 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 8 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 8 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 8 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 8 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 8 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 8 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 8 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0516589 0.0000000 0.0000000 0.0000000 6.0516589 0.0000000 0.0000000 0.0000000 5.5994495 -------------------------- Born effective charges -------------------------- 1 O -2.1380448 0.0000000 0.0000000 0.0000000 -3.7479430 0.0000000 0.0000000 0.0000000 -2.1705463 2 O -3.7479430 0.0000000 0.0000000 0.0000000 -2.1380448 0.0000000 0.0000000 0.0000000 -2.1705463 3 O -3.7479430 0.0000000 0.0000000 0.0000000 -2.1380448 0.0000000 0.0000000 0.0000000 -2.1705463 4 O -2.1380448 0.0000000 0.0000000 0.0000000 -3.7479430 0.0000000 0.0000000 0.0000000 -2.1705463 5 Dy 3.7190842 0.0000000 0.0000000 0.0000000 3.7190842 0.0000000 0.0000000 0.0000000 5.3095425 6 Bi 5.0138014 0.0000000 0.0000000 0.0000000 5.0138014 0.0000000 0.0000000 0.0000000 2.5638853 7 Bi 5.0138014 0.0000000 0.0000000 0.0000000 5.0138014 0.0000000 0.0000000 0.0000000 2.5638853 8 Cl -1.9747114 0.0000000 0.0000000 0.0000000 -1.9747114 0.0000000 0.0000000 0.0000000 -1.7551279 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 80 / 80 - Time: 0.339 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.346 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:51:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:51:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.845822290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.845822290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.826145190000000 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84531774481172 15.999 2 O 0.00000000000000 0.50000000000000 0.84531774481172 15.999 3 O 0.00000000000000 0.50000000000000 0.15468225518827 15.999 4 O 0.50000000000000 0.00000000000000 0.15468225518827 15.999 5 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 6 Bi 0.50000000000000 0.50000000000000 0.28232019448691 208.980 7 Bi 0.50000000000000 0.50000000000000 0.71767980551309 208.980 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.537466869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.537466869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.652290380000000 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42265887240586 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42265887240586 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42265887240586 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42265887240586 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42265887240586 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42265887240586 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42265887240586 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42265887240586 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42265887240586 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92265887240586 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92265887240586 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92265887240586 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92265887240586 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92265887240586 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92265887240586 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92265887240586 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92265887240586 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92265887240586 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42265887240586 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42265887240586 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42265887240586 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42265887240586 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42265887240586 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42265887240586 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42265887240586 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42265887240586 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42265887240586 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92265887240586 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92265887240586 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92265887240586 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92265887240586 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92265887240586 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92265887240586 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92265887240586 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92265887240586 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92265887240586 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07734112759414 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07734112759414 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07734112759414 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07734112759414 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07734112759414 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07734112759414 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07734112759414 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07734112759414 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07734112759414 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57734112759414 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57734112759414 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57734112759414 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57734112759414 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57734112759414 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57734112759414 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57734112759414 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57734112759414 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57734112759414 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07734112759414 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07734112759414 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07734112759414 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07734112759414 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07734112759414 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07734112759414 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07734112759414 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07734112759414 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07734112759414 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57734112759414 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57734112759414 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57734112759414 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57734112759414 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57734112759414 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57734112759414 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57734112759414 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57734112759414 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57734112759414 15.999 > 55 73 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 73 74 Dy 0.33333333333333 0.00000000000000 0.00000000000000 162.500 > 73 75 Dy 0.66666666666667 0.00000000000000 0.00000000000000 162.500 > 73 76 Dy 0.00000000000000 0.33333333333333 0.00000000000000 162.500 > 73 77 Dy 0.33333333333333 0.33333333333333 0.00000000000000 162.500 > 73 78 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 > 73 79 Dy 0.00000000000000 0.66666666666667 0.00000000000000 162.500 > 73 80 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 > 73 81 Dy 0.66666666666667 0.66666666666667 0.00000000000000 162.500 > 73 82 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 73 83 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 73 84 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 73 85 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 73 86 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 73 87 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 73 88 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 73 89 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 73 90 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 73 91 Bi 0.16666666666667 0.16666666666667 0.14116009724346 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.14116009724346 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.14116009724346 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.14116009724346 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.14116009724346 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.14116009724346 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.14116009724346 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.14116009724346 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.14116009724346 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.64116009724346 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.64116009724346 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.64116009724346 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.64116009724346 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.64116009724346 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.64116009724346 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.64116009724346 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.64116009724346 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.64116009724346 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.35883990275654 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.35883990275654 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.35883990275654 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.35883990275654 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.35883990275654 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.35883990275654 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.35883990275654 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.35883990275654 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.35883990275654 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.85883990275654 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.85883990275654 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.85883990275654 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.85883990275654 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.85883990275654 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.85883990275654 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.85883990275654 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.85883990275654 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.85883990275654 208.980 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0516589 0.0000000 0.0000000 0.0000000 6.0516589 0.0000000 0.0000000 0.0000000 5.5994495 -------------------------- Born effective charges -------------------------- 1 O -2.1380448 0.0000000 0.0000000 0.0000000 -3.7479430 0.0000000 0.0000000 0.0000000 -2.1705463 2 O -3.7479430 0.0000000 0.0000000 0.0000000 -2.1380448 0.0000000 0.0000000 0.0000000 -2.1705463 3 O -3.7479430 0.0000000 0.0000000 0.0000000 -2.1380448 0.0000000 0.0000000 0.0000000 -2.1705463 4 O -2.1380448 0.0000000 0.0000000 0.0000000 -3.7479430 0.0000000 0.0000000 0.0000000 -2.1705463 5 Dy 3.7190842 0.0000000 0.0000000 0.0000000 3.7190842 0.0000000 0.0000000 0.0000000 5.3095425 6 Bi 5.0138014 0.0000000 0.0000000 0.0000000 5.0138014 0.0000000 0.0000000 0.0000000 2.5638853 7 Bi 5.0138014 0.0000000 0.0000000 0.0000000 5.0138014 0.0000000 0.0000000 0.0000000 2.5638853 8 Cl -1.9747114 0.0000000 0.0000000 0.0000000 -1.9747114 0.0000000 0.0000000 0.0000000 -1.7551279 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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[ 91, 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 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 10:51:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:51:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.845822290000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.845822290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.826145190000000 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84531774481172 15.999 2 O 0.00000000000000 0.50000000000000 0.84531774481172 15.999 3 O 0.00000000000000 0.50000000000000 0.15468225518827 15.999 4 O 0.50000000000000 0.00000000000000 0.15468225518827 15.999 5 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 6 Bi 0.50000000000000 0.50000000000000 0.28232019448691 208.980 7 Bi 0.50000000000000 0.50000000000000 0.71767980551309 208.980 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.537466869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.537466869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.652290380000000 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42265887240586 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42265887240586 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42265887240586 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42265887240586 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42265887240586 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42265887240586 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42265887240586 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42265887240586 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42265887240586 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92265887240586 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92265887240586 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92265887240586 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92265887240586 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92265887240586 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92265887240586 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92265887240586 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92265887240586 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92265887240586 15.999 > 1 19 O 0.00000000000000 0.16666666666667 0.42265887240586 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.42265887240586 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.42265887240586 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.42265887240586 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.42265887240586 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.42265887240586 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.42265887240586 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.42265887240586 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.42265887240586 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.92265887240586 15.999 > 19 29 O 0.33333333333333 0.16666666666667 0.92265887240586 15.999 > 19 30 O 0.66666666666667 0.16666666666667 0.92265887240586 15.999 > 19 31 O 0.00000000000000 0.50000000000000 0.92265887240586 15.999 > 19 32 O 0.33333333333333 0.50000000000000 0.92265887240586 15.999 > 19 33 O 0.66666666666667 0.50000000000000 0.92265887240586 15.999 > 19 34 O 0.00000000000000 0.83333333333333 0.92265887240586 15.999 > 19 35 O 0.33333333333333 0.83333333333333 0.92265887240586 15.999 > 19 36 O 0.66666666666667 0.83333333333333 0.92265887240586 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07734112759414 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07734112759414 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07734112759414 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07734112759414 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07734112759414 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07734112759414 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07734112759414 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07734112759414 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07734112759414 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57734112759414 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57734112759414 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57734112759414 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57734112759414 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57734112759414 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57734112759414 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57734112759414 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57734112759414 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57734112759414 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.07734112759414 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.07734112759414 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.07734112759414 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.07734112759414 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.07734112759414 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.07734112759414 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.07734112759414 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.07734112759414 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.07734112759414 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.57734112759414 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.57734112759414 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.57734112759414 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.57734112759414 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.57734112759414 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.57734112759414 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.57734112759414 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.57734112759414 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.57734112759414 15.999 > 55 73 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 73 74 Dy 0.33333333333333 0.00000000000000 0.00000000000000 162.500 > 73 75 Dy 0.66666666666667 0.00000000000000 0.00000000000000 162.500 > 73 76 Dy 0.00000000000000 0.33333333333333 0.00000000000000 162.500 > 73 77 Dy 0.33333333333333 0.33333333333333 0.00000000000000 162.500 > 73 78 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 > 73 79 Dy 0.00000000000000 0.66666666666667 0.00000000000000 162.500 > 73 80 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 > 73 81 Dy 0.66666666666667 0.66666666666667 0.00000000000000 162.500 > 73 82 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 73 83 Dy 0.33333333333333 0.00000000000000 0.50000000000000 162.500 > 73 84 Dy 0.66666666666667 0.00000000000000 0.50000000000000 162.500 > 73 85 Dy 0.00000000000000 0.33333333333333 0.50000000000000 162.500 > 73 86 Dy 0.33333333333333 0.33333333333333 0.50000000000000 162.500 > 73 87 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 73 88 Dy 0.00000000000000 0.66666666666667 0.50000000000000 162.500 > 73 89 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 73 90 Dy 0.66666666666667 0.66666666666667 0.50000000000000 162.500 > 73 91 Bi 0.16666666666667 0.16666666666667 0.14116009724346 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.14116009724346 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.14116009724346 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.14116009724346 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.14116009724346 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.14116009724346 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.14116009724346 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.14116009724346 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.14116009724346 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.64116009724346 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.64116009724346 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.64116009724346 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.64116009724346 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.64116009724346 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.64116009724346 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.64116009724346 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.64116009724346 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.64116009724346 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.35883990275654 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.35883990275654 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.35883990275654 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.35883990275654 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.35883990275654 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.35883990275654 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.35883990275654 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.35883990275654 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.35883990275654 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.85883990275654 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.85883990275654 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.85883990275654 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.85883990275654 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.85883990275654 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.85883990275654 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.85883990275654 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.85883990275654 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.85883990275654 208.980 > 109 127 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 127 128 Cl 0.33333333333333 0.00000000000000 0.25000000000000 35.453 > 127 129 Cl 0.66666666666667 0.00000000000000 0.25000000000000 35.453 > 127 130 Cl 0.00000000000000 0.33333333333333 0.25000000000000 35.453 > 127 131 Cl 0.33333333333333 0.33333333333333 0.25000000000000 35.453 > 127 132 Cl 0.66666666666667 0.33333333333333 0.25000000000000 35.453 > 127 133 Cl 0.00000000000000 0.66666666666667 0.25000000000000 35.453 > 127 134 Cl 0.33333333333333 0.66666666666667 0.25000000000000 35.453 > 127 135 Cl 0.66666666666667 0.66666666666667 0.25000000000000 35.453 > 127 136 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 127 137 Cl 0.33333333333333 0.00000000000000 0.75000000000000 35.453 > 127 138 Cl 0.66666666666667 0.00000000000000 0.75000000000000 35.453 > 127 139 Cl 0.00000000000000 0.33333333333333 0.75000000000000 35.453 > 127 140 Cl 0.33333333333333 0.33333333333333 0.75000000000000 35.453 > 127 141 Cl 0.66666666666667 0.33333333333333 0.75000000000000 35.453 > 127 142 Cl 0.00000000000000 0.66666666666667 0.75000000000000 35.453 > 127 143 Cl 0.33333333333333 0.66666666666667 0.75000000000000 35.453 > 127 144 Cl 0.66666666666667 0.66666666666667 0.75000000000000 35.453 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0516589 0.0000000 0.0000000 0.0000000 6.0516589 0.0000000 0.0000000 0.0000000 5.5994495 -------------------------- Born effective charges -------------------------- 1 O -2.1380448 0.0000000 0.0000000 0.0000000 -3.7479430 0.0000000 0.0000000 0.0000000 -2.1705463 2 O -3.7479430 0.0000000 0.0000000 0.0000000 -2.1380448 0.0000000 0.0000000 0.0000000 -2.1705463 3 O -3.7479430 0.0000000 0.0000000 0.0000000 -2.1380448 0.0000000 0.0000000 0.0000000 -2.1705463 4 O -2.1380448 0.0000000 0.0000000 0.0000000 -3.7479430 0.0000000 0.0000000 0.0000000 -2.1705463 5 Dy 3.7190842 0.0000000 0.0000000 0.0000000 3.7190842 0.0000000 0.0000000 0.0000000 5.3095425 6 Bi 5.0138014 0.0000000 0.0000000 0.0000000 5.0138014 0.0000000 0.0000000 0.0000000 2.5638853 7 Bi 5.0138014 0.0000000 0.0000000 0.0000000 5.0138014 0.0000000 0.0000000 0.0000000 2.5638853 8 Cl -1.9747114 0.0000000 0.0000000 0.0000000 -1.9747114 0.0000000 0.0000000 0.0000000 -1.7551279 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.82, Number of G-points: 299, 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-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 1.743 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 5.890 ( 0.000 0.000 0.000) 0.000 8.638 ( 0.000 0.000 0.000) 0.000 8.638 ( 0.000 0.000 0.000) 0.000 9.130 ( 0.000 0.000 0.000) 0.000 9.130 ( 0.000 0.000 0.000) 0.000 9.650 ( 0.000 0.000 0.000) 0.000 12.700 ( 0.000 0.000 0.000) 0.000 13.098 ( 0.000 0.000 0.000) 0.000 14.143 ( 0.000 0.000 0.000) 0.000 14.143 ( 0.000 0.000 0.000) 0.000 14.156 ( 0.000 0.000 0.000) 0.000 14.156 ( 0.000 0.000 0.000) 0.000 16.351 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 16.666 0.000 0.000) 16.666 0.623 ( 29.786 0.000 0.000) 29.786 0.907 ( 44.232 0.000 0.000) 44.232 1.779 ( 3.429 0.000 0.000) 3.429 1.895 ( 14.248 0.000 0.000) 14.248 2.880 ( 2.243 0.000 0.000) 2.243 3.222 ( -0.651 0.000 0.000) 0.651 3.269 ( 3.377 0.000 0.000) 3.377 3.276 ( -0.037 0.000 0.000) 0.037 3.654 ( 2.138 0.000 0.000) 2.138 3.823 ( 6.302 0.000 0.000) 6.302 5.762 ( -11.846 0.000 0.000) 11.846 8.765 ( 12.425 0.000 0.000) 12.425 9.257 ( 12.499 0.000 0.000) 12.499 9.272 ( 10.941 0.000 0.000) 10.941 9.638 ( 0.589 0.000 0.000) 0.589 12.283 ( 3.221 0.000 0.000) 3.221 12.646 ( -5.078 0.000 0.000) 5.078 13.085 ( -1.079 0.000 0.000) 1.079 14.103 ( -4.051 0.000 0.000) 4.051 14.132 ( -2.427 0.000 0.000) 2.427 14.206 ( 6.047 0.000 0.000) 6.047 16.248 ( -9.229 0.000 0.000) 9.229 16.564 ( -1.771 0.000 0.000) 1.771 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 20.028 0.000 0.000) 20.028 1.170 ( 24.617 0.000 0.000) 24.617 1.743 ( 38.555 0.000 0.000) 38.555 1.867 ( 4.955 0.000 0.000) 4.955 2.258 ( 20.630 0.000 0.000) 20.630 2.942 ( 3.698 0.000 0.000) 3.698 3.205 ( -0.995 0.000 0.000) 0.995 3.276 ( 0.069 0.000 0.000) 0.069 3.331 ( 2.692 0.000 0.000) 2.692 3.710 ( 3.202 0.000 0.000) 3.202 4.031 ( 14.262 0.000 0.000) 14.262 5.471 ( -15.852 0.000 0.000) 15.852 9.118 ( 22.278 0.000 0.000) 22.278 9.313 ( -8.148 0.000 0.000) 8.148 9.615 ( 22.785 0.000 0.000) 22.785 9.844 ( 19.451 0.000 0.000) 19.451 12.360 ( 3.856 0.000 0.000) 3.856 12.515 ( -7.518 0.000 0.000) 7.518 13.070 ( 0.121 0.000 0.000) 0.121 13.981 ( -8.138 0.000 0.000) 8.138 14.060 ( -4.754 0.000 0.000) 4.754 14.368 ( 9.650 0.000 0.000) 9.650 16.016 ( -13.436 0.000 0.000) 13.436 16.482 ( -6.387 0.000 0.000) 6.387 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 20.907 0.000 0.000) 20.907 1.600 ( 18.309 0.000 0.000) 18.309 1.964 ( 4.586 0.000 0.000) 4.586 2.399 ( 25.248 0.000 0.000) 25.248 2.669 ( 19.131 0.000 0.000) 19.131 3.015 ( 3.174 0.000 0.000) 3.174 3.190 ( -0.144 0.000 0.000) 0.144 3.277 ( -0.105 0.000 0.000) 0.105 3.409 ( 6.375 0.000 0.000) 6.375 3.780 ( 4.141 0.000 0.000) 4.141 4.360 ( 17.618 0.000 0.000) 17.618 5.176 ( -12.562 0.000 0.000) 12.562 9.049 ( -16.879 0.000 0.000) 16.879 9.625 ( 27.526 0.000 0.000) 27.526 10.144 ( 29.426 0.000 0.000) 29.426 10.263 ( 20.560 0.000 0.000) 20.560 12.357 ( -8.085 0.000 0.000) 8.085 12.413 ( 1.054 0.000 0.000) 1.054 13.112 ( 4.339 0.000 0.000) 4.339 13.777 ( -12.286 0.000 0.000) 12.286 13.944 ( -6.794 0.000 0.000) 6.794 14.573 ( 10.416 0.000 0.000) 10.416 15.726 ( -15.232 0.000 0.000) 15.232 16.318 ( -9.635 0.000 0.000) 9.635 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 20.366 0.000 0.000) 20.366 1.906 ( 12.385 0.000 0.000) 12.385 2.044 ( 3.322 0.000 0.000) 3.322 2.711 ( 7.042 0.000 0.000) 7.042 2.968 ( 9.391 0.000 0.000) 9.391 3.048 ( -0.011 0.000 0.000) 0.011 3.214 ( 2.557 0.000 0.000) 2.557 3.276 ( 0.471 0.000 0.000) 0.471 3.580 ( 7.861 0.000 0.000) 7.861 3.919 ( 11.378 0.000 0.000) 11.378 4.701 ( 15.752 0.000 0.000) 15.752 5.004 ( -4.159 0.000 0.000) 4.159 8.676 ( -19.511 0.000 0.000) 19.511 10.182 ( 27.117 0.000 0.000) 27.117 10.634 ( 16.204 0.000 0.000) 16.204 10.765 ( 32.085 0.000 0.000) 32.085 12.198 ( -7.728 0.000 0.000) 7.728 12.405 ( -1.448 0.000 0.000) 1.448 13.237 ( 7.656 0.000 0.000) 7.656 13.489 ( -16.452 0.000 0.000) 16.452 13.793 ( -8.062 0.000 0.000) 8.062 14.768 ( 8.711 0.000 0.000) 8.711 15.421 ( -14.947 0.000 0.000) 14.947 16.116 ( -10.073 0.000 0.000) 10.073 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 17.102 0.000 0.000) 17.102 2.096 ( 1.914 0.000 0.000) 1.914 2.101 ( 7.214 0.000 0.000) 7.214 2.766 ( 0.155 0.000 0.000) 0.155 3.030 ( -1.658 0.000 0.000) 1.658 3.032 ( -1.177 0.000 0.000) 1.177 3.272 ( 2.719 0.000 0.000) 2.719 3.305 ( 1.661 0.000 0.000) 1.661 3.664 ( 1.531 0.000 0.000) 1.531 4.206 ( 14.502 0.000 0.000) 14.502 4.968 ( 10.559 0.000 0.000) 10.559 4.999 ( 2.582 0.000 0.000) 2.582 8.310 ( -15.933 0.000 0.000) 15.933 10.669 ( 20.622 0.000 0.000) 20.622 10.903 ( 10.553 0.000 0.000) 10.553 11.402 ( 31.007 0.000 0.000) 31.007 12.057 ( -6.085 0.000 0.000) 6.085 12.372 ( -1.598 0.000 0.000) 1.598 13.121 ( -20.208 0.000 0.000) 20.208 13.392 ( 7.245 0.000 0.000) 7.245 13.634 ( -7.402 0.000 0.000) 7.402 14.912 ( 5.511 0.000 0.000) 5.511 15.148 ( -11.682 0.000 0.000) 11.682 15.934 ( -7.645 0.000 0.000) 7.645 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 0.616 0.000 0.000) 0.616 2.134 ( 7.475 0.000 0.000) 7.475 2.197 ( 2.397 0.000 0.000) 2.397 2.758 ( -0.415 0.000 0.000) 0.415 2.978 ( -2.076 0.000 0.000) 2.076 3.012 ( -0.567 0.000 0.000) 0.567 3.311 ( 1.050 0.000 0.000) 1.050 3.320 ( 0.070 0.000 0.000) 0.070 3.676 ( 0.133 0.000 0.000) 0.133 4.419 ( 5.782 0.000 0.000) 5.782 5.056 ( 2.029 0.000 0.000) 2.029 5.112 ( 3.671 0.000 0.000) 3.671 8.080 ( -6.231 0.000 0.000) 6.231 10.965 ( 7.951 0.000 0.000) 7.951 11.049 ( 3.798 0.000 0.000) 3.798 11.964 ( 22.532 0.000 0.000) 22.532 11.968 ( -2.455 0.000 0.000) 2.455 12.349 ( -0.607 0.000 0.000) 0.607 12.708 ( -18.691 0.000 0.000) 18.691 13.501 ( 3.084 0.000 0.000) 3.084 13.521 ( -3.240 0.000 0.000) 3.240 14.979 ( -4.613 0.000 0.000) 4.613 14.986 ( 1.848 0.000 0.000) 1.848 15.826 ( -2.879 0.000 0.000) 2.879 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 12.466 12.466 0.000) 17.629 0.567 ( 13.570 13.570 0.000) 19.191 1.413 ( 32.598 32.598 0.000) 46.101 1.890 ( 7.001 7.001 0.000) 9.900 1.961 ( 9.592 9.592 0.000) 13.566 2.915 ( 2.919 2.919 0.000) 4.127 3.158 ( -3.052 -3.052 0.000) 4.317 3.276 ( 0.050 0.050 0.000) 0.071 3.385 ( 7.589 7.589 0.000) 10.733 3.703 ( 3.248 3.248 0.000) 4.593 3.857 ( 4.169 4.169 0.000) 5.896 5.665 ( -9.314 -9.314 0.000) 13.172 8.637 ( -0.129 -0.129 0.000) 0.182 9.023 ( -5.316 -5.316 0.000) 7.517 9.597 ( -2.898 -2.898 0.000) 4.098 9.717 ( 24.313 24.313 0.000) 34.383 12.412 ( 7.789 7.789 0.000) 11.015 12.607 ( -3.594 -3.594 0.000) 5.083 13.039 ( -3.309 -3.309 0.000) 4.680 13.980 ( -8.153 -8.153 0.000) 11.530 14.001 ( -7.655 -7.655 0.000) 10.826 14.347 ( 9.775 9.775 0.000) 13.824 16.172 ( -7.573 -7.573 0.000) 10.710 16.693 ( 4.815 4.815 0.000) 6.809 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 18.418 8.194 0.000) 20.158 1.020 ( 25.948 -5.854 0.000) 26.600 1.994 ( 4.953 11.784 0.000) 12.783 2.054 ( 30.258 22.982 0.000) 37.996 2.283 ( 19.461 2.574 0.000) 19.631 2.985 ( 3.810 3.894 0.000) 5.448 3.113 ( -1.266 -5.135 0.000) 5.289 3.279 ( 0.208 0.267 0.000) 0.339 3.505 ( 3.606 13.279 0.000) 13.760 3.770 ( 3.668 4.904 0.000) 6.124 4.027 ( 13.161 0.096 0.000) 13.161 5.421 ( -14.017 -5.060 0.000) 14.902 8.842 ( 18.398 -19.309 0.000) 26.671 9.029 ( 3.775 -20.124 0.000) 20.475 9.500 ( -4.843 -4.217 0.000) 6.422 10.221 ( 24.616 22.055 0.000) 33.051 12.518 ( -4.926 0.581 0.000) 4.961 12.531 ( 3.588 13.670 0.000) 14.133 12.990 ( -0.658 -7.763 0.000) 7.791 13.796 ( -10.417 -13.968 0.000) 17.425 13.860 ( -7.049 -15.050 0.000) 16.619 14.564 ( 11.662 14.918 0.000) 18.935 15.967 ( -12.340 -5.301 0.000) 13.431 16.694 ( -3.782 15.168 0.000) 15.632 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 20.145 6.026 0.000) 21.027 1.505 ( 21.604 -6.000 0.000) 22.422 2.093 ( 4.796 11.993 0.000) 12.916 2.570 ( 19.598 13.724 0.000) 23.925 2.675 ( 18.410 0.635 0.000) 18.421 3.048 ( 2.205 1.107 0.000) 2.468 3.128 ( 3.068 -1.469 0.000) 3.402 3.283 ( 0.181 0.677 0.000) 0.701 3.555 ( 2.603 11.342 0.000) 11.636 3.856 ( 5.437 7.482 0.000) 9.249 4.349 ( 17.664 -0.917 0.000) 17.688 5.149 ( -12.017 -2.733 0.000) 12.324 8.992 ( -10.668 -7.799 0.000) 13.215 9.302 ( 26.270 -27.250 0.000) 37.850 9.554 ( 12.686 -29.630 0.000) 32.232 10.677 ( 20.764 14.386 0.000) 25.260 12.420 ( -4.739 6.691 0.000) 8.199 12.539 ( -2.501 8.553 0.000) 8.911 13.037 ( 4.892 -6.508 0.000) 8.142 13.557 ( -13.547 -17.986 0.000) 22.517 13.707 ( -8.237 -18.558 0.000) 20.304 14.802 ( 11.745 18.581 0.000) 21.982 15.698 ( -14.080 -3.013 0.000) 14.399 16.572 ( -7.792 20.365 0.000) 21.805 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 19.994 4.979 0.000) 20.605 1.870 ( 14.793 -2.202 0.000) 14.956 2.181 ( 3.947 12.701 0.000) 13.300 2.802 ( 5.007 7.032 0.000) 8.633 2.965 ( 9.206 -0.238 0.000) 9.209 3.084 ( 0.845 2.131 0.000) 2.293 3.207 ( 4.078 1.861 0.000) 4.483 3.289 ( 0.738 1.317 0.000) 1.510 3.627 ( 3.806 4.147 0.000) 5.629 4.023 ( 11.798 9.858 0.000) 15.375 4.692 ( 15.933 -0.674 0.000) 15.948 4.979 ( -4.348 -2.456 0.000) 4.993 8.681 ( -18.027 0.157 0.000) 18.028 9.848 ( 27.339 -29.766 0.000) 40.416 9.911 ( 20.450 -44.219 0.000) 48.719 11.051 ( 16.650 1.821 0.000) 16.749 12.332 ( -3.846 13.198 0.000) 13.747 12.467 ( -3.800 1.604 0.000) 4.124 13.125 ( 1.522 -11.310 0.000) 11.412 13.255 ( -16.554 -19.588 0.000) 25.646 13.555 ( -5.376 -16.297 0.000) 17.160 15.019 ( 9.664 21.045 0.000) 23.158 15.421 ( -13.270 -0.031 0.000) 13.270 16.404 ( -8.482 23.601 0.000) 25.078 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 17.064 4.706 0.000) 17.701 2.099 ( 8.263 0.591 0.000) 8.285 2.248 ( 2.672 13.919 0.000) 14.174 2.852 ( 1.223 6.936 0.000) 7.043 3.028 ( -1.533 -0.002 0.000) 1.533 3.069 ( -1.857 3.239 0.000) 3.733 3.278 ( 2.890 1.818 0.000) 3.414 3.317 ( 1.473 1.248 0.000) 1.931 3.678 ( 1.315 1.429 0.000) 1.942 4.290 ( 13.018 7.935 0.000) 15.246 4.963 ( 10.720 -0.360 0.000) 10.726 4.969 ( 2.367 -2.957 0.000) 3.788 8.335 ( -15.329 2.153 0.000) 15.480 10.304 ( 17.466 -44.805 0.000) 48.089 10.355 ( 22.204 -28.601 0.000) 36.208 11.344 ( 12.510 -16.482 0.000) 20.692 12.279 ( -0.871 17.483 0.000) 17.505 12.410 ( -1.513 -1.094 0.000) 1.866 12.905 ( -17.981 -16.414 0.000) 24.346 13.032 ( -9.694 -30.679 0.000) 32.174 13.543 ( 3.051 -5.742 0.000) 6.502 15.179 ( 6.112 22.585 0.000) 23.397 15.186 ( -9.707 3.778 0.000) 10.416 16.251 ( -6.405 25.869 0.000) 26.650 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 8.304 5.580 0.000) 10.005 2.206 ( 2.609 1.618 0.000) 3.070 2.281 ( 0.271 14.377 0.000) 14.379 2.869 ( 0.502 9.845 0.000) 9.858 2.975 ( -2.264 -0.193 0.000) 2.273 3.034 ( -1.205 1.479 0.000) 1.908 3.318 ( 1.051 1.519 0.000) 1.847 3.331 ( 0.044 1.046 0.000) 1.047 3.691 ( 0.216 1.416 0.000) 1.433 4.482 ( 5.254 6.083 0.000) 8.038 5.024 ( 1.981 -3.217 0.000) 3.778 5.109 ( 3.742 -0.146 0.000) 3.745 8.112 ( -6.037 2.883 0.000) 6.690 10.559 ( 6.994 -38.885 0.000) 39.509 10.683 ( 9.164 -25.482 0.000) 27.080 11.531 ( 5.348 -34.990 0.000) 35.397 12.331 ( 6.874 11.813 0.000) 13.667 12.409 ( 0.915 2.545 0.000) 2.705 12.562 ( -15.396 -3.527 0.000) 15.795 12.838 ( -6.996 -46.134 0.000) 46.662 13.605 ( 2.018 -3.798 0.000) 4.301 15.050 ( -3.598 6.927 0.000) 7.806 15.260 ( 2.056 23.335 0.000) 23.425 16.161 ( -2.382 27.160 0.000) 27.264 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 14.927 14.927 0.000) 21.110 1.102 ( 13.629 13.629 0.000) 19.274 2.262 ( 11.135 11.135 0.000) 15.748 2.386 ( 10.386 10.386 0.000) 14.689 2.510 ( 21.010 21.010 0.000) 29.712 3.030 ( -2.561 -2.561 0.000) 3.622 3.081 ( 5.038 5.038 0.000) 7.125 3.288 ( 0.654 0.654 0.000) 0.925 3.798 ( 12.426 12.426 0.000) 17.574 3.842 ( 3.030 3.030 0.000) 4.284 4.087 ( 7.636 7.636 0.000) 10.799 5.272 ( -9.480 -9.480 0.000) 13.407 8.610 ( -1.609 -1.609 0.000) 2.275 8.709 ( -10.215 -10.215 0.000) 14.447 9.388 ( -7.906 -7.906 0.000) 11.181 10.583 ( 13.651 13.651 0.000) 19.306 12.552 ( 2.964 2.964 0.000) 4.192 12.775 ( -10.984 -10.984 0.000) 15.534 12.806 ( 10.578 10.578 0.000) 14.959 13.489 ( -16.456 -16.456 0.000) 23.272 13.580 ( -12.384 -12.384 0.000) 17.514 14.885 ( 16.547 16.547 0.000) 23.401 15.815 ( -9.347 -9.347 0.000) 13.219 16.917 ( 6.013 6.013 0.000) 8.503 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 18.148 12.006 0.000) 21.760 1.474 ( 21.063 4.255 0.000) 21.488 2.397 ( 5.101 17.212 0.000) 17.952 2.695 ( 16.521 1.425 0.000) 16.583 2.827 ( 8.575 9.247 0.000) 12.611 3.032 ( 4.180 1.467 0.000) 4.430 3.191 ( 5.937 4.742 0.000) 7.598 3.305 ( 0.998 1.480 0.000) 1.785 3.795 ( -2.942 11.119 0.000) 11.502 4.062 ( 10.563 12.361 0.000) 16.259 4.347 ( 16.889 1.953 0.000) 17.001 5.067 ( -10.125 -5.452 0.000) 11.500 8.634 ( 1.826 -24.429 0.000) 24.497 8.761 ( 15.231 -22.664 0.000) 27.307 9.176 ( -12.518 -10.565 0.000) 16.381 10.780 ( 6.682 -2.461 0.000) 7.121 12.502 ( -14.136 -15.259 0.000) 20.801 12.620 ( 2.759 12.205 0.000) 12.513 12.999 ( 5.712 5.055 0.000) 7.628 13.146 ( -17.338 -22.517 0.000) 28.419 13.364 ( -8.499 -14.503 0.000) 16.810 15.207 ( 15.219 20.666 0.000) 25.665 15.615 ( -10.123 -4.828 0.000) 11.216 16.949 ( -1.941 14.977 0.000) 15.103 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 19.062 10.255 0.000) 21.645 1.873 ( 17.658 3.358 0.000) 17.974 2.498 ( 5.033 17.503 0.000) 18.213 2.900 ( 1.906 1.764 0.000) 2.597 2.966 ( 9.278 0.778 0.000) 9.311 3.135 ( 3.579 4.732 0.000) 5.933 3.311 ( 5.160 5.938 0.000) 7.866 3.327 ( 1.278 2.405 0.000) 2.723 3.741 ( -1.954 7.316 0.000) 7.573 4.276 ( 11.265 14.467 0.000) 18.336 4.690 ( 16.153 0.995 0.000) 16.183 4.909 ( -4.824 -4.512 0.000) 6.605 8.639 ( -8.020 -7.595 0.000) 11.045 9.032 ( 5.019 -39.246 0.000) 39.565 9.161 ( 23.503 -35.151 0.000) 42.285 10.863 ( 1.456 -16.890 0.000) 16.953 12.224 ( -13.490 -26.441 0.000) 29.683 12.571 ( -10.943 -1.421 0.000) 11.035 12.880 ( -5.576 -7.431 0.000) 9.290 12.938 ( -11.152 -4.608 0.000) 12.066 13.319 ( 3.182 -8.559 0.000) 9.131 15.429 ( -8.055 1.303 0.000) 8.160 15.480 ( 11.773 23.214 0.000) 26.029 16.872 ( -5.015 20.567 0.000) 21.170 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 17.180 9.562 0.000) 19.662 2.153 ( 10.182 5.237 0.000) 11.450 2.593 ( 4.268 18.887 0.000) 19.364 2.948 ( 2.947 1.487 0.000) 3.301 3.043 ( -1.032 2.131 0.000) 2.368 3.162 ( -0.556 6.505 0.000) 6.529 3.353 ( 1.009 2.245 0.000) 2.461 3.377 ( 1.766 6.995 0.000) 7.215 3.723 ( -0.037 3.371 0.000) 3.371 4.499 ( 10.203 12.299 0.000) 15.981 4.883 ( 1.635 -5.552 0.000) 5.788 4.965 ( 10.953 0.966 0.000) 10.996 8.373 ( -14.080 0.575 0.000) 14.092 9.326 ( 19.867 -50.709 0.000) 54.462 9.654 ( 24.375 -38.673 0.000) 45.713 10.820 ( -6.281 -31.993 0.000) 32.604 11.960 ( -13.064 -41.002 0.000) 43.033 12.274 ( -14.624 -21.747 0.000) 26.207 12.673 ( -13.159 -5.307 0.000) 14.189 12.864 ( 1.015 14.521 0.000) 14.556 13.392 ( 3.169 -10.048 0.000) 10.536 15.303 ( -4.553 7.859 0.000) 9.083 15.671 ( 7.198 24.481 0.000) 25.517 16.772 ( -4.449 23.638 0.000) 24.053 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 3.103 6.373 0.000) 7.088 2.340 ( 8.815 9.812 0.000) 13.190 2.653 ( 1.349 21.063 0.000) 21.106 2.982 ( -3.081 1.654 0.000) 3.497 3.007 ( 2.308 -0.326 0.000) 2.331 3.132 ( -1.721 11.333 0.000) 11.463 3.361 ( -0.037 1.927 0.000) 1.928 3.398 ( 0.519 6.175 0.000) 6.196 3.727 ( 0.195 2.125 0.000) 2.134 4.649 ( 4.144 10.240 0.000) 11.046 4.929 ( 1.811 -6.197 0.000) 6.456 5.115 ( 3.844 1.011 0.000) 3.974 8.163 ( -5.778 0.564 0.000) 5.805 9.706 ( 14.264 -43.691 0.000) 45.960 10.055 ( 12.721 -35.208 0.000) 37.436 10.636 ( -9.187 -50.640 0.000) 51.467 11.727 ( -8.113 -55.701 0.000) 56.289 12.068 ( -5.271 -23.429 0.000) 24.015 12.477 ( -5.357 -2.391 0.000) 5.866 12.881 ( 0.508 19.536 0.000) 19.543 13.434 ( 1.019 -12.739 0.000) 12.779 15.245 ( -1.352 12.108 0.000) 12.183 15.766 ( 2.388 24.965 0.000) 25.079 16.708 ( -1.722 25.000 0.000) 25.060 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 15.842 15.842 0.000) 22.405 1.677 ( 15.062 15.062 0.000) 21.301 2.732 ( 6.728 6.728 0.000) 9.514 2.749 ( 12.897 12.897 0.000) 18.240 2.894 ( 0.434 0.434 0.000) 0.614 3.158 ( 7.576 7.576 0.000) 10.714 3.280 ( 4.481 4.481 0.000) 6.337 3.341 ( 2.031 2.031 0.000) 2.872 3.923 ( 1.155 1.155 0.000) 1.634 4.329 ( 13.556 13.556 0.000) 19.171 4.478 ( 11.394 11.394 0.000) 16.113 4.937 ( -7.211 -7.211 0.000) 10.197 8.229 ( -13.399 -13.399 0.000) 18.949 8.480 ( -4.899 -4.899 0.000) 6.929 8.951 ( -13.804 -13.804 0.000) 19.522 10.665 ( -7.438 -7.438 0.000) 10.519 12.083 ( -23.655 -23.655 0.000) 33.453 12.657 ( -25.131 -25.131 0.000) 35.540 12.866 ( 10.559 10.559 0.000) 14.933 13.105 ( -10.853 -10.853 0.000) 15.349 13.109 ( 2.337 2.337 0.000) 3.305 15.527 ( -3.552 -3.552 0.000) 5.023 15.597 ( 17.840 17.840 0.000) 25.229 17.147 ( 5.260 5.260 0.000) 7.439 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 17.594 13.898 0.000) 22.421 2.017 ( 17.260 10.885 0.000) 20.406 2.813 ( 4.632 11.666 0.000) 12.552 2.912 ( 1.686 0.584 0.000) 1.784 3.035 ( 11.535 8.038 0.000) 14.060 3.254 ( 2.578 6.050 0.000) 6.577 3.380 ( 1.722 2.710 0.000) 3.211 3.388 ( 5.707 1.908 0.000) 6.018 3.889 ( -3.308 6.025 0.000) 6.873 4.572 ( 10.740 14.628 0.000) 18.148 4.757 ( 14.694 6.123 0.000) 15.919 4.804 ( -5.237 -5.818 0.000) 7.828 8.138 ( 4.187 -31.703 0.000) 31.978 8.555 ( 11.708 -23.420 0.000) 26.183 8.620 ( -18.232 -11.795 0.000) 21.715 10.499 ( -10.022 -17.407 0.000) 20.086 11.601 ( -24.311 -32.814 0.000) 40.838 12.138 ( -25.436 -29.985 0.000) 39.320 12.844 ( -14.015 -6.054 0.000) 15.267 13.049 ( 7.348 12.060 0.000) 14.123 13.140 ( -0.237 -10.599 0.000) 10.601 15.484 ( -0.684 4.216 0.000) 4.271 15.907 ( 12.962 18.987 0.000) 22.990 17.187 ( -0.556 10.893 0.000) 10.907 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 16.653 12.569 0.000) 20.863 2.312 ( 11.385 10.467 0.000) 15.466 2.907 ( 4.148 10.018 0.000) 10.843 2.954 ( 2.059 0.282 0.000) 2.078 3.179 ( 2.736 13.351 0.000) 13.629 3.298 ( 2.261 6.223 0.000) 6.621 3.404 ( 0.578 2.719 0.000) 2.780 3.481 ( 3.422 2.507 0.000) 4.242 3.822 ( -2.961 6.016 0.000) 6.706 4.753 ( 0.148 -7.278 0.000) 7.280 4.762 ( 8.031 13.555 0.000) 15.756 5.016 ( 10.492 4.285 0.000) 11.334 8.214 ( -11.696 -29.996 0.000) 32.196 8.442 ( 16.238 -23.814 0.000) 28.824 8.908 ( 22.104 -33.682 0.000) 40.287 10.202 ( -21.095 -26.784 0.000) 34.094 11.110 ( -24.676 -41.109 0.000) 47.946 11.704 ( -16.392 -33.303 0.000) 37.119 12.561 ( -13.262 -7.167 0.000) 15.074 13.121 ( -1.195 -17.253 0.000) 17.294 13.161 ( 3.987 13.058 0.000) 13.653 15.491 ( 0.978 10.477 0.000) 10.522 16.113 ( 7.579 19.218 0.000) 20.658 17.154 ( -2.157 14.307 0.000) 14.469 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 3.611 11.120 0.000) 11.691 2.564 ( 9.241 12.335 0.000) 15.412 2.950 ( -0.019 5.733 0.000) 5.733 2.981 ( 0.600 -1.103 0.000) 1.256 3.180 ( -0.977 20.450 0.000) 20.473 3.340 ( 1.402 8.029 0.000) 8.151 3.406 ( -0.145 2.536 0.000) 2.540 3.525 ( 1.065 5.542 0.000) 5.643 3.781 ( -1.044 3.481 0.000) 3.634 4.780 ( 1.411 -8.601 0.000) 8.716 4.878 ( 3.159 12.234 0.000) 12.636 5.160 ( 3.719 3.642 0.000) 5.205 7.999 ( -6.238 -21.521 0.000) 22.407 8.940 ( 28.492 -30.249 0.000) 41.554 9.342 ( 16.752 -34.577 0.000) 38.421 9.668 ( -29.459 -41.002 0.000) 50.487 10.661 ( -16.632 -48.757 0.000) 51.516 11.501 ( -4.482 -33.035 0.000) 33.337 12.363 ( -5.512 -8.921 0.000) 10.486 13.103 ( -0.523 -20.249 0.000) 20.256 13.213 ( 1.251 13.462 0.000) 13.520 15.509 ( 0.610 13.673 0.000) 13.686 16.212 ( 2.457 19.160 0.000) 19.317 17.119 ( -1.026 15.840 0.000) 15.873 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 15.800 15.800 0.000) 22.345 2.284 ( 14.751 14.751 0.000) 20.862 2.941 ( 2.164 2.164 0.000) 3.060 2.960 ( 5.368 5.368 0.000) 7.591 3.277 ( 13.331 13.331 0.000) 18.853 3.346 ( 2.684 2.684 0.000) 3.795 3.424 ( 2.829 2.829 0.000) 4.001 3.428 ( 1.916 1.916 0.000) 2.709 3.952 ( 0.398 0.398 0.000) 0.562 4.686 ( -5.616 -5.616 0.000) 7.942 4.840 ( 11.547 11.547 0.000) 16.330 4.926 ( 10.266 10.266 0.000) 14.518 7.655 ( -15.585 -15.585 0.000) 22.041 8.275 ( -4.073 -4.073 0.000) 5.760 8.335 ( -15.607 -15.607 0.000) 22.071 10.193 ( -14.354 -14.354 0.000) 20.300 10.959 ( -31.075 -31.075 0.000) 43.946 11.504 ( -31.734 -31.734 0.000) 44.879 12.683 ( -10.897 -10.897 0.000) 15.411 12.892 ( -12.552 -12.552 0.000) 17.751 13.251 ( 7.949 7.949 0.000) 11.242 15.589 ( 5.870 5.870 0.000) 8.302 16.229 ( 13.081 13.081 0.000) 18.500 17.325 ( 3.552 3.552 0.000) 5.024 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( 11.205 12.991 0.000) 17.155 2.555 ( 15.366 14.003 0.000) 20.789 2.979 ( 1.022 2.159 0.000) 2.389 3.052 ( 3.216 6.560 0.000) 7.306 3.395 ( 2.889 3.435 0.000) 4.488 3.449 ( 0.901 3.361 0.000) 3.480 3.502 ( 4.822 0.839 0.000) 4.895 3.507 ( 8.125 15.187 0.000) 17.224 3.924 ( -2.746 3.395 0.000) 4.366 4.602 ( -2.261 -7.552 0.000) 7.884 5.024 ( 7.004 12.180 0.000) 14.050 5.131 ( 8.989 6.749 0.000) 11.240 7.468 ( -6.210 -33.694 0.000) 34.262 8.122 ( -1.174 -16.453 0.000) 16.495 8.382 ( 13.701 -17.521 0.000) 22.242 9.820 ( -25.546 -11.767 0.000) 28.126 10.357 ( -29.135 -33.873 0.000) 44.680 10.971 ( -18.775 -38.995 0.000) 43.279 12.393 ( -16.008 -9.118 0.000) 18.422 12.711 ( -5.758 -23.079 0.000) 23.786 13.371 ( 4.208 8.011 0.000) 9.048 15.700 ( 4.814 9.974 0.000) 11.075 16.432 ( 7.346 12.735 0.000) 14.701 17.356 ( 0.150 6.405 0.000) 6.406 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 4.085 12.874 0.000) 13.507 2.821 ( 9.709 12.998 0.000) 16.224 2.978 ( -0.582 0.841 0.000) 1.023 3.062 ( -2.140 6.679 0.000) 7.013 3.441 ( 1.205 2.819 0.000) 3.066 3.458 ( 0.286 2.912 0.000) 2.926 3.604 ( 1.804 19.758 0.000) 19.841 3.610 ( 4.608 3.252 0.000) 5.640 3.860 ( -2.825 3.748 0.000) 4.693 4.592 ( 0.525 -9.889 0.000) 9.903 5.121 ( 2.582 11.634 0.000) 11.918 5.257 ( 3.310 5.716 0.000) 6.605 7.346 ( -4.424 -37.780 0.000) 38.038 8.351 ( 19.563 -30.615 0.000) 36.332 8.729 ( 16.080 -25.558 0.000) 30.195 9.213 ( -29.391 -5.853 0.000) 29.968 9.832 ( -19.782 -33.300 0.000) 38.732 10.761 ( -4.039 -40.214 0.000) 40.417 12.143 ( -7.191 -12.343 0.000) 14.285 12.638 ( -1.782 -25.632 0.000) 25.694 13.425 ( 1.300 7.969 0.000) 8.074 15.769 ( 1.818 11.812 0.000) 11.951 16.528 ( 2.329 12.434 0.000) 12.651 17.351 ( -0.302 7.798 0.000) 7.804 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 9.326 9.326 0.000) 13.189 2.834 ( 13.422 13.422 0.000) 18.982 3.020 ( 1.067 1.067 0.000) 1.509 3.176 ( 4.920 4.920 0.000) 6.958 3.465 ( 4.103 4.103 0.000) 5.802 3.490 ( 1.633 1.633 0.000) 2.309 3.543 ( 3.661 3.661 0.000) 5.177 3.791 ( 11.788 11.788 0.000) 16.670 3.949 ( -0.779 -0.779 0.000) 1.102 4.465 ( -5.595 -5.595 0.000) 7.912 5.228 ( 7.648 7.648 0.000) 10.815 5.267 ( 6.599 6.599 0.000) 9.333 6.931 ( -20.263 -20.263 0.000) 28.656 7.855 ( -7.161 -7.161 0.000) 10.128 8.224 ( 1.027 1.027 0.000) 1.453 9.623 ( -13.024 -13.024 0.000) 18.419 9.758 ( -26.054 -26.054 0.000) 36.845 10.235 ( -29.655 -29.655 0.000) 41.938 12.204 ( -12.879 -12.879 0.000) 18.213 12.261 ( -16.622 -16.622 0.000) 23.508 13.490 ( 4.099 4.099 0.000) 5.797 15.872 ( 6.912 6.912 0.000) 9.775 16.627 ( 6.938 6.938 0.000) 9.812 17.433 ( 1.925 1.925 0.000) 2.723 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 4.301 7.050 0.000) 8.259 3.008 ( -1.744 1.786 0.000) 2.496 3.068 ( 9.014 11.123 0.000) 14.317 3.209 ( -1.910 7.040 0.000) 7.295 3.517 ( 0.981 6.194 0.000) 6.271 3.521 ( 1.188 3.569 0.000) 3.762 3.662 ( 6.021 1.946 0.000) 6.328 3.905 ( -2.809 0.384 0.000) 2.835 3.948 ( 3.620 14.289 0.000) 14.741 4.397 ( -1.190 -9.198 0.000) 9.275 5.325 ( 2.374 8.355 0.000) 8.686 5.370 ( 2.919 5.124 0.000) 5.897 6.650 ( -7.473 -29.588 0.000) 30.517 7.865 ( 5.134 -15.316 0.000) 16.153 8.343 ( 7.181 -13.047 0.000) 14.892 9.213 ( -19.224 2.567 0.000) 19.395 9.340 ( -13.575 -16.166 0.000) 21.110 9.943 ( -3.757 -39.661 0.000) 39.839 11.902 ( -9.383 -10.853 0.000) 14.347 12.120 ( -3.030 -24.475 0.000) 24.662 13.542 ( 1.238 3.977 0.000) 4.165 15.967 ( 2.448 7.803 0.000) 8.178 16.717 ( 2.162 6.666 0.000) 7.008 17.452 ( 0.286 2.856 0.000) 2.871 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.002 ( 2.098 2.098 0.000) 2.967 3.026 ( -0.267 -0.267 0.000) 0.378 3.241 ( 5.600 5.600 0.000) 7.920 3.298 ( 1.299 1.299 0.000) 1.837 3.596 ( 3.064 3.064 0.000) 4.333 3.662 ( 4.833 4.833 0.000) 6.834 3.696 ( 2.785 2.785 0.000) 3.939 3.876 ( -2.753 -2.753 0.000) 3.894 4.153 ( 5.263 5.263 0.000) 7.442 4.252 ( -4.151 -4.151 0.000) 5.870 5.441 ( 2.814 2.814 0.000) 3.980 5.446 ( 2.286 2.286 0.000) 3.232 6.228 ( -11.329 -11.329 0.000) 16.022 7.737 ( -0.061 -0.061 0.000) 0.086 8.184 ( -3.565 -3.565 0.000) 5.042 9.154 ( -3.661 -3.661 0.000) 5.178 9.236 ( -5.376 -5.376 0.000) 7.603 9.320 ( -13.491 -13.491 0.000) 19.079 11.740 ( -7.554 -7.554 0.000) 10.683 11.745 ( -7.792 -7.792 0.000) 11.020 13.592 ( 1.179 1.179 0.000) 1.667 16.074 ( 2.710 2.710 0.000) 3.832 16.802 ( 2.059 2.059 0.000) 2.911 17.483 ( 0.607 0.607 0.000) 0.858 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( -0.000 -0.000 14.702) 14.702 0.296 ( -0.000 -0.000 14.702) 14.702 0.608 ( 0.000 -0.000 30.369) 30.369 1.721 ( 0.000 0.000 -2.198) 2.198 1.721 ( 0.000 0.000 -2.198) 2.198 2.854 ( 0.000 0.000 -0.321) 0.321 2.854 ( 0.000 -0.000 -0.321) 0.321 3.223 ( 0.000 0.000 -0.521) 0.521 3.223 ( 0.000 0.000 -0.521) 0.521 3.629 ( 0.000 -0.000 -12.512) 12.512 4.773 ( 0.000 0.000 7.324) 7.324 5.899 ( 0.000 0.000 -0.389) 0.389 8.639 ( 0.000 0.000 0.056) 0.056 8.639 ( 0.000 0.000 0.056) 0.056 9.129 ( 0.000 0.000 -0.079) 0.079 9.129 ( -0.000 -0.000 -0.079) 0.079 9.652 ( 0.000 0.000 0.221) 0.221 13.097 ( 0.000 0.000 -0.112) 0.112 14.141 ( 0.000 -0.000 -0.181) 0.181 14.141 ( 0.000 0.000 -0.181) 0.181 14.159 ( 0.000 0.000 0.259) 0.259 14.159 ( 0.000 0.000 0.259) 0.259 15.572 ( 0.000 0.000 5.586) 5.586 16.345 ( 0.000 0.000 -0.751) 0.751 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 7.006 0.000 18.597) 19.873 0.683 ( 26.517 0.000 5.720) 27.127 0.972 ( 37.063 0.000 6.304) 37.596 1.760 ( 3.730 0.000 -1.869) 4.172 1.897 ( 16.177 0.000 0.447) 16.183 2.878 ( 2.311 0.000 -0.260) 2.325 3.048 ( 8.949 0.000 -8.536) 12.367 3.216 ( -0.700 0.000 -0.567) 0.901 3.272 ( 5.239 0.000 -2.099) 5.644 3.687 ( 5.499 0.000 -8.952) 10.506 4.106 ( -21.167 0.000 24.398) 32.300 5.770 ( -11.388 0.000 0.612) 11.404 8.766 ( 12.440 0.000 0.071) 12.440 9.256 ( 12.498 0.000 -0.081) 12.498 9.286 ( 12.570 0.000 1.391) 12.647 9.641 ( 0.385 0.000 0.229) 0.448 10.698 ( 84.717 0.000 -71.814) 111.059 13.068 ( -2.772 0.000 -0.282) 2.786 13.666 ( -29.566 0.000 34.421) 45.376 14.101 ( -3.989 0.000 -0.126) 3.991 14.134 ( -2.497 0.000 0.197) 2.505 14.231 ( 7.684 0.000 2.959) 8.235 15.935 ( 14.061 0.000 -32.307) 35.235 16.280 ( -4.833 0.000 -2.345) 5.372 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 15.127 0.000 9.535) 17.881 1.194 ( 23.551 0.000 2.297) 23.663 1.721 ( 35.134 0.000 -2.255) 35.206 1.855 ( 5.356 0.000 -1.123) 5.472 2.304 ( 23.170 0.000 4.604) 23.623 2.942 ( 3.883 0.000 -0.024) 3.883 3.154 ( 3.633 0.000 -6.320) 7.290 3.197 ( -1.122 0.000 -0.733) 1.340 3.387 ( 4.395 0.000 -0.274) 4.404 3.751 ( -1.183 0.000 2.573) 2.832 4.022 ( 10.660 0.000 0.526) 10.673 5.491 ( -15.254 0.000 1.802) 15.360 9.119 ( 22.295 0.000 0.104) 22.295 9.353 ( -7.630 0.000 3.835) 8.539 9.614 ( 22.793 0.000 -0.076) 22.793 9.851 ( 20.173 0.000 0.653) 20.183 11.713 ( 29.474 0.000 -34.678) 45.512 12.966 ( -9.758 0.000 7.115) 12.076 13.196 ( -14.896 0.000 21.157) 25.875 13.981 ( -8.066 0.000 -0.006) 8.066 14.060 ( -4.841 0.000 0.055) 4.841 14.423 ( 10.937 0.000 6.163) 12.554 15.951 ( -8.794 0.000 -11.055) 14.126 16.223 ( -1.922 0.000 -18.076) 18.178 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 19.406 0.000 4.499) 19.921 1.608 ( 17.760 0.000 0.804) 17.778 1.961 ( 4.924 0.000 -0.367) 4.938 2.312 ( 22.697 0.000 -6.623) 23.643 2.769 ( 21.516 0.000 8.025) 22.964 3.020 ( 3.495 0.000 0.524) 3.534 3.178 ( -0.364 0.000 -1.125) 1.183 3.226 ( 3.262 0.000 -3.680) 4.918 3.445 ( 3.235 0.000 1.765) 3.685 3.749 ( 2.212 0.000 -2.475) 3.319 4.333 ( 17.737 0.000 -2.595) 17.926 5.204 ( -12.450 0.000 2.526) 12.704 9.092 ( -17.347 0.000 4.050) 17.814 9.627 ( 27.534 0.000 0.129) 27.535 10.143 ( 29.449 0.000 -0.046) 29.449 10.276 ( 20.500 0.000 1.264) 20.539 12.111 ( 12.256 0.000 -12.542) 17.536 12.668 ( -15.881 0.000 13.346) 20.744 13.094 ( 1.218 0.000 -1.605) 2.015 13.778 ( -12.209 0.000 0.139) 12.210 13.942 ( -6.895 0.000 -0.128) 6.897 14.649 ( 11.171 0.000 7.920) 13.693 15.712 ( -13.929 0.000 -1.893) 14.057 16.147 ( -5.703 0.000 -16.319) 17.286 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 20.273 0.000 3.209) 20.525 1.905 ( 12.033 0.000 -0.037) 12.034 2.046 ( 3.581 0.000 0.207) 3.587 2.609 ( 7.693 0.000 -7.585) 10.803 3.056 ( -0.112 0.000 0.811) 0.819 3.073 ( 7.342 0.000 7.731) 10.661 3.202 ( 2.776 0.000 -1.196) 3.022 3.261 ( 0.828 0.000 -1.405) 1.631 3.570 ( 7.270 0.000 -0.945) 7.331 3.873 ( 11.319 0.000 -4.162) 12.060 4.679 ( 16.061 0.000 -2.110) 16.199 5.029 ( -4.426 0.000 2.277) 4.978 8.694 ( -21.406 0.000 1.728) 21.476 10.183 ( 27.120 0.000 0.138) 27.120 10.642 ( 15.865 0.000 0.746) 15.882 10.765 ( 32.115 0.000 0.008) 32.115 12.215 ( -2.641 0.000 1.791) 3.191 12.426 ( -6.320 0.000 2.175) 6.684 13.187 ( 7.326 0.000 -4.961) 8.848 13.492 ( -16.380 0.000 0.286) 16.382 13.790 ( -8.165 0.000 -0.329) 8.171 14.854 ( 9.029 0.000 8.818) 12.621 15.419 ( -14.769 0.000 -0.115) 14.769 16.012 ( -7.205 0.000 -10.494) 12.730 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 17.806 0.000 3.826) 18.212 2.088 ( 5.120 0.000 -0.461) 5.141 2.109 ( 3.953 0.000 0.494) 3.984 2.679 ( 0.830 0.000 -6.809) 6.860 3.037 ( -1.254 0.000 0.544) 1.367 3.085 ( -3.806 0.000 3.564) 5.214 3.265 ( 2.896 0.000 -0.713) 2.983 3.286 ( 1.038 0.000 -1.907) 2.171 3.662 ( 2.211 0.000 0.168) 2.217 4.155 ( 13.996 0.000 -4.812) 14.800 4.952 ( 10.749 0.000 -1.569) 10.863 5.021 ( 2.683 0.000 1.981) 3.335 8.285 ( -18.147 0.000 -2.466) 18.313 10.671 ( 20.630 0.000 0.149) 20.631 10.906 ( 10.386 0.000 0.232) 10.388 11.403 ( 31.012 0.000 0.050) 31.012 12.081 ( -7.400 0.000 2.502) 7.811 12.382 ( -0.576 0.000 0.977) 1.134 13.125 ( -20.135 0.000 0.423) 20.140 13.349 ( 7.928 0.000 -4.151) 8.949 13.629 ( -7.487 0.000 -0.515) 7.505 14.998 ( 5.223 0.000 8.691) 10.139 15.145 ( -11.939 0.000 -0.277) 11.942 15.879 ( -5.612 0.000 -5.705) 8.003 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 0.694 0.000 0.480) 0.843 2.191 ( 8.289 0.000 5.618) 10.014 2.192 ( 2.297 0.000 -0.523) 2.356 2.680 ( -0.202 0.000 -6.242) 6.245 3.000 ( -3.231 0.000 0.612) 3.288 3.017 ( -0.580 0.000 0.458) 0.739 3.292 ( -0.119 0.000 -2.807) 2.810 3.306 ( 1.104 0.000 -0.488) 1.207 3.682 ( 0.244 0.000 0.821) 0.856 4.359 ( 5.503 0.000 -5.589) 7.843 5.080 ( 2.248 0.000 1.966) 2.987 5.100 ( 3.656 0.000 -1.124) 3.825 8.020 ( -7.199 0.000 -5.685) 9.173 10.966 ( 7.958 0.000 0.168) 7.960 11.050 ( 3.789 0.000 0.123) 3.791 11.964 ( 22.379 0.000 -0.054) 22.379 11.973 ( -2.964 0.000 0.508) 3.007 12.375 ( -0.197 0.000 2.449) 2.457 12.714 ( -18.509 0.000 0.632) 18.520 13.470 ( 3.448 0.000 -2.941) 4.532 13.514 ( -3.277 0.000 -0.638) 3.338 14.971 ( -4.790 0.000 -0.773) 4.852 15.064 ( 1.503 0.000 7.732) 7.877 15.801 ( -2.009 0.000 -2.614) 3.297 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 6.025 6.025 15.847) 17.993 0.629 ( 11.818 11.818 5.919) 17.730 1.425 ( 30.067 30.067 0.935) 42.531 1.865 ( 6.872 6.872 -2.516) 10.039 1.990 ( 11.576 11.576 3.151) 16.672 2.911 ( 2.870 2.870 -0.397) 4.079 3.045 ( -0.761 -0.761 -6.620) 6.707 3.254 ( 4.228 4.228 -2.302) 6.408 3.382 ( 7.682 7.682 -0.289) 10.867 3.701 ( 2.111 2.111 -7.225) 7.818 4.003 ( -5.713 -5.713 16.003) 17.927 5.677 ( -8.906 -8.906 1.052) 12.639 8.641 ( -0.021 -0.021 0.391) 0.392 9.032 ( -4.928 -4.928 0.750) 7.009 9.602 ( -2.750 -2.750 0.573) 3.931 9.732 ( 24.917 24.917 1.423) 35.267 11.354 ( 40.483 40.483 -52.831) 77.903 13.030 ( -3.664 -3.664 -0.873) 5.254 13.464 ( -17.323 -17.323 36.904) 44.295 13.982 ( -8.011 -8.011 0.144) 11.330 14.002 ( -7.645 -7.645 0.189) 10.813 14.386 ( 10.878 10.878 4.642) 16.069 16.081 ( 1.168 1.168 -19.225) 19.295 16.297 ( 6.019 6.019 -18.439) 20.309 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 14.798 6.472 7.753) 17.916 1.049 ( 24.539 -5.600 2.843) 25.330 1.972 ( 9.318 13.050 -1.931) 16.152 2.023 ( 23.575 19.334 -2.762) 30.614 2.347 ( 21.795 4.882 5.837) 23.085 2.977 ( 3.114 2.931 -0.914) 4.373 3.041 ( 1.115 -4.438 -4.732) 6.583 3.317 ( 1.422 3.826 1.666) 4.408 3.500 ( 3.371 11.997 -1.205) 12.520 3.764 ( 2.465 1.241 -0.961) 2.922 4.024 ( 9.833 0.481 0.553) 9.860 5.443 ( -13.536 -4.869 1.992) 14.523 8.843 ( 18.086 -19.029 0.162) 26.254 9.054 ( 5.177 -20.660 2.221) 21.414 9.508 ( -5.174 -3.886 0.789) 6.519 10.243 ( 24.688 22.926 2.066) 33.754 11.974 ( 22.225 20.328 -26.104) 39.857 12.916 ( -8.775 -5.124 2.748) 10.527 13.132 ( -12.392 -5.707 21.598) 25.546 13.803 ( -10.150 -13.849 0.644) 17.182 13.862 ( -7.096 -14.803 0.165) 16.417 14.624 ( 12.576 15.353 6.658) 20.933 15.943 ( -11.008 -3.805 -3.455) 12.149 16.417 ( 2.693 16.386 -24.608) 29.687 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 18.954 5.441 3.862) 20.094 1.514 ( 20.922 -5.806 0.906) 21.731 2.090 ( 5.295 12.049 -0.308) 13.165 2.476 ( 17.884 12.512 -5.867) 22.601 2.785 ( 19.641 1.959 7.535) 21.128 3.018 ( 1.855 -2.721 -2.838) 4.348 3.107 ( 4.729 1.203 -1.309) 5.052 3.321 ( -0.559 2.886 2.861) 4.102 3.542 ( 1.956 9.577 -1.590) 9.903 3.820 ( 4.450 7.168 -3.140) 9.002 4.326 ( 17.742 -0.529 -2.198) 17.885 5.177 ( -11.940 -2.689 2.567) 12.505 9.032 ( -10.716 -8.131 3.938) 14.016 9.303 ( 25.946 -26.983 0.134) 37.434 9.553 ( 12.914 -29.857 -0.114) 32.530 10.694 ( 20.309 15.134 1.641) 25.380 12.282 ( 8.983 14.076 -8.217) 18.610 12.680 ( -12.461 -0.290 8.196) 14.918 13.026 ( 0.305 -5.397 -0.720) 5.453 13.568 ( -13.333 -17.498 1.055) 22.025 13.707 ( -8.257 -18.158 0.074) 19.948 14.877 ( 12.382 18.618 7.928) 23.723 15.692 ( -13.508 -2.620 -0.707) 13.778 16.401 ( -3.584 20.938 -16.765) 27.061 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 19.902 4.620 2.811) 20.623 1.868 ( 14.359 -2.223 -0.145) 14.530 2.186 ( 4.221 12.931 0.474) 13.610 2.713 ( 6.267 8.464 -6.357) 12.302 3.001 ( 2.188 -2.944 0.280) 3.678 3.112 ( 5.932 0.188 3.066) 6.680 3.206 ( 4.606 3.831 0.673) 6.029 3.307 ( -0.414 2.826 1.550) 3.249 3.603 ( 3.857 3.188 -2.323) 5.517 3.980 ( 11.778 10.136 -3.963) 16.037 4.674 ( 16.201 -0.364 -1.789) 16.303 5.004 ( -4.623 -2.432 2.292) 5.704 8.699 ( -19.842 0.199 1.753) 19.921 9.848 ( 27.354 -29.832 -0.045) 40.475 9.917 ( 20.623 -44.334 0.504) 48.898 11.058 ( 16.277 2.380 0.737) 16.466 12.353 ( -1.042 12.257 1.873) 12.443 12.479 ( -6.693 1.603 1.569) 7.059 13.069 ( 1.194 -11.284 -5.335) 12.538 13.271 ( -16.147 -18.580 1.253) 24.648 13.554 ( -5.739 -16.264 -0.113) 17.247 15.105 ( 10.030 20.914 8.771) 24.798 15.420 ( -13.268 -0.040 -0.068) 13.268 16.301 ( -5.825 23.771 -10.501) 26.632 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 17.536 4.192 3.228) 18.317 2.090 ( 7.938 0.393 -0.871) 7.995 2.257 ( 2.835 14.081 0.860) 14.389 2.777 ( 1.246 8.277 -5.861) 10.218 3.003 ( -0.929 -1.890 -1.695) 2.703 3.132 ( -3.339 2.377 3.390) 5.319 3.272 ( 2.425 3.096 -0.212) 3.938 3.320 ( 1.114 2.211 0.091) 2.478 3.667 ( 2.024 0.548 -0.809) 2.248 4.243 ( 12.636 8.344 -4.429) 15.776 4.949 ( 10.878 -0.113 -1.318) 10.958 4.991 ( 2.431 -2.992 1.944) 4.317 8.311 ( -17.412 2.400 -2.224) 17.717 10.309 ( 17.268 -44.667 0.456) 47.891 10.356 ( 22.333 -28.667 0.107) 36.340 11.349 ( 12.681 -16.120 0.537) 20.518 12.299 ( -2.048 17.022 1.944) 17.255 12.415 ( -0.747 -1.882 0.483) 2.082 12.910 ( -17.264 -17.121 0.351) 24.317 13.006 ( -9.577 -28.310 -2.513) 29.991 13.530 ( 2.699 -6.093 -1.204) 6.772 15.182 ( -9.934 3.714 -0.354) 10.612 15.267 ( 6.064 22.514 8.971) 24.982 16.190 ( -4.763 25.549 -6.355) 26.755 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 2.599 1.534 -1.313) 3.292 2.228 ( 8.575 5.163 4.135) 10.830 2.294 ( 0.532 13.702 1.409) 13.785 2.786 ( -0.072 9.002 -5.833) 10.727 2.993 ( 0.573 -0.340 -0.708) 0.972 3.043 ( -4.220 2.060 0.724) 4.751 3.303 ( 0.604 2.475 -1.022) 2.745 3.335 ( 0.395 1.948 0.012) 1.988 3.687 ( 0.337 0.558 -0.088) 0.657 4.428 ( 5.026 6.656 -5.022) 9.735 5.048 ( 2.093 -3.277 1.994) 4.370 5.099 ( 3.808 0.030 -1.021) 3.943 8.057 ( -6.947 3.335 -5.254) 9.327 10.559 ( 6.797 -38.850 0.008) 39.440 10.687 ( 9.265 -25.439 0.348) 27.076 11.542 ( 5.589 -34.527 1.067) 34.993 12.335 ( 6.630 12.181 0.437) 13.875 12.428 ( 1.412 1.537 1.747) 2.722 12.568 ( -15.546 -3.721 0.576) 15.995 12.815 ( -7.106 -45.441 -2.235) 46.048 13.591 ( 2.074 -3.798 -1.332) 4.528 15.042 ( -3.716 6.947 -0.747) 7.914 15.346 ( 1.903 23.509 8.590) 25.101 16.123 ( -1.749 26.402 -4.015) 26.762 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 13.353 13.353 4.768) 19.477 1.127 ( 13.142 13.142 2.521) 18.756 2.235 ( 11.164 11.164 -2.776) 16.030 2.369 ( 14.476 14.476 -1.012) 20.497 2.566 ( 16.963 16.963 4.868) 24.478 2.963 ( -1.843 -1.843 -5.154) 5.776 3.074 ( 4.933 4.933 -0.717) 7.013 3.352 ( 0.487 0.487 4.794) 4.843 3.778 ( 2.373 2.373 -6.136) 6.994 3.798 ( 12.484 12.484 0.019) 17.655 4.079 ( 6.683 6.683 -0.676) 9.476 5.299 ( -9.254 -9.254 2.420) 13.308 8.614 ( -1.802 -1.802 0.532) 2.603 8.732 ( -9.914 -9.914 2.024) 14.166 9.399 ( -7.813 -7.813 1.095) 11.103 10.619 ( 14.024 14.024 3.363) 20.116 12.360 ( 16.468 16.468 -12.335) 26.354 12.750 ( -11.295 -11.295 -2.354) 16.146 13.028 ( -3.211 -3.211 15.075) 15.745 13.496 ( -16.341 -16.341 0.679) 23.120 13.587 ( -12.188 -12.188 0.647) 17.248 14.954 ( 16.965 16.965 7.419) 25.113 15.807 ( -8.854 -8.854 -0.890) 12.553 16.699 ( 9.811 9.811 -21.021) 25.188 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 17.478 11.464 2.747) 21.082 1.487 ( 20.390 4.336 1.303) 20.886 2.393 ( 6.158 17.019 -0.564) 18.107 2.675 ( 14.429 5.934 -1.287) 15.654 2.855 ( 7.592 2.909 1.887) 8.346 2.989 ( 6.896 3.427 -3.201) 8.340 3.182 ( 5.863 4.537 -0.894) 7.467 3.354 ( 0.067 1.199 4.219) 4.387 3.750 ( -2.537 9.196 -4.715) 10.641 4.035 ( 9.864 13.970 -2.163) 17.238 4.333 ( 17.090 2.119 -1.401) 17.277 5.096 ( -10.133 -5.408 2.648) 11.787 8.659 ( 2.557 -24.918 2.445) 25.168 8.765 ( 14.643 -22.896 0.321) 27.180 9.185 ( -13.020 -10.046 0.818) 16.466 10.813 ( 6.057 -1.962 3.110) 7.086 12.470 ( -12.300 -12.325 -2.844) 17.643 12.622 ( 5.447 9.522 -0.052) 10.970 13.004 ( -1.350 3.087 0.595) 3.422 13.165 ( -15.413 -21.406 1.779) 26.438 13.372 ( -8.719 -14.360 0.746) 16.817 15.283 ( 15.523 20.686 7.929) 27.051 15.614 ( -9.978 -4.703 -0.120) 11.032 16.803 ( 1.196 16.713 -14.558) 22.197 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 18.944 9.886 2.088) 21.470 1.873 ( 17.036 3.503 0.011) 17.392 2.508 ( 5.426 17.813 0.955) 18.645 2.854 ( 3.660 3.625 -3.483) 6.218 2.962 ( 5.190 0.207 -1.528) 5.414 3.141 ( 5.282 3.678 1.034) 6.519 3.303 ( 5.320 4.267 -0.417) 6.833 3.365 ( 1.097 2.974 3.003) 4.366 3.702 ( -1.737 6.623 -3.969) 7.914 4.243 ( 11.151 15.217 -2.971) 19.098 4.679 ( 16.329 1.374 -1.017) 16.418 4.934 ( -5.091 -4.465 2.325) 7.159 8.663 ( -9.945 -6.921 2.255) 12.324 9.028 ( 6.146 -40.289 -0.303) 40.757 9.163 ( 23.037 -34.885 0.052) 41.805 10.880 ( 0.706 -16.664 1.625) 16.758 12.204 ( -13.203 -26.614 -1.937) 29.772 12.590 ( -11.722 -2.910 1.948) 12.234 12.861 ( -6.483 -6.169 -1.692) 9.108 12.964 ( -8.943 -3.443 2.124) 9.815 13.308 ( 2.321 -9.164 -1.025) 9.509 15.427 ( -8.186 1.203 -0.192) 8.276 15.561 ( 11.937 22.933 8.347) 27.167 16.778 ( -2.975 21.269 -9.597) 23.523 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 17.131 8.848 2.027) 19.387 2.143 ( 9.863 5.371 -0.982) 11.273 2.607 ( 4.281 19.224 1.370) 19.743 2.914 ( 2.984 2.139 -3.147) 4.836 3.003 ( -0.888 4.367 -3.244) 5.512 3.184 ( -0.787 4.030 1.321) 4.313 3.366 ( 1.335 2.718 0.908) 3.161 3.388 ( 0.854 6.402 1.251) 6.579 3.693 ( 0.548 2.519 -2.848) 3.842 4.463 ( 10.012 13.011 -3.241) 16.734 4.904 ( 1.596 -5.558 1.869) 6.077 4.958 ( 11.047 1.305 -0.720) 11.147 8.356 ( -15.788 0.932 -1.598) 15.896 9.333 ( 19.857 -50.573 0.692) 54.336 9.654 ( 24.486 -38.706 0.002) 45.801 10.828 ( -6.370 -32.093 0.762) 32.728 11.943 ( -12.953 -40.867 -1.551) 42.899 12.284 ( -14.824 -21.900 1.014) 26.465 12.670 ( -11.940 -4.572 -0.242) 12.788 12.885 ( -0.064 14.260 1.923) 14.390 13.376 ( 3.225 -10.065 -1.529) 10.679 15.297 ( -4.722 7.751 -0.534) 9.092 15.754 ( 7.193 24.041 8.445) 26.477 16.710 ( -3.271 23.783 -6.496) 24.870 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 2.951 6.174 -1.947) 7.114 2.367 ( 8.974 8.833 2.716) 12.881 2.665 ( 1.283 21.267 1.254) 21.342 2.954 ( -1.714 6.384 -2.138) 6.947 2.973 ( 1.251 -1.553 -3.414) 3.953 3.141 ( -2.168 8.645 0.184) 8.914 3.375 ( -0.053 2.495 1.225) 2.780 3.401 ( 0.418 6.164 0.270) 6.184 3.704 ( 0.353 1.205 -2.039) 2.395 4.610 ( 4.010 11.056 -3.518) 12.276 4.951 ( 1.881 -6.239 1.832) 6.769 5.109 ( 3.890 1.275 -0.563) 4.133 8.121 ( -6.474 1.461 -3.981) 7.739 9.707 ( 13.848 -43.581 0.149) 45.729 10.058 ( 12.873 -35.304 0.307) 37.579 10.648 ( -8.776 -50.995 1.195) 51.759 11.712 ( -8.132 -55.054 -1.487) 55.671 12.075 ( -5.378 -23.338 0.699) 23.960 12.488 ( -5.050 -2.731 1.006) 5.828 12.890 ( 0.231 19.729 0.815) 19.748 13.419 ( 1.046 -12.787 -1.418) 12.908 15.237 ( -1.401 12.069 -0.749) 12.173 15.848 ( 2.328 24.521 8.299) 25.992 16.662 ( -1.307 24.840 -4.914) 25.356 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 15.540 15.540 1.966) 22.065 1.688 ( 14.777 14.777 1.081) 20.925 2.725 ( 12.981 12.981 -2.371) 18.510 2.766 ( 6.878 6.878 3.364) 10.293 2.862 ( -0.038 -0.038 -2.818) 2.819 3.136 ( 7.648 7.648 -1.821) 10.968 3.271 ( 4.582 4.582 -0.839) 6.534 3.382 ( 1.624 1.624 3.623) 4.289 3.858 ( 1.400 1.400 -6.438) 6.735 4.331 ( 13.562 13.562 0.132) 19.180 4.457 ( 11.442 11.442 -1.830) 16.284 4.966 ( -7.255 -7.255 2.618) 10.589 8.249 ( -13.630 -13.630 1.806) 19.361 8.480 ( -5.093 -5.093 0.040) 7.202 8.963 ( -13.845 -13.845 1.126) 19.612 10.696 ( -7.954 -7.954 3.035) 11.651 12.059 ( -23.302 -23.302 -2.244) 33.030 12.665 ( -25.214 -25.214 0.753) 35.666 12.869 ( 10.257 10.257 0.130) 14.506 13.108 ( 2.355 2.355 0.050) 3.331 13.114 ( -10.960 -10.960 0.890) 15.526 15.525 ( -3.608 -3.608 -0.179) 5.105 15.674 ( 17.747 17.747 7.878) 26.306 17.038 ( 7.050 7.050 -11.005) 14.850 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 17.405 13.716 1.544) 22.214 2.019 ( 16.773 10.960 0.277) 20.038 2.837 ( 4.808 12.859 2.265) 13.914 2.875 ( 1.710 0.506 -3.544) 3.968 3.025 ( 11.270 6.641 -0.768) 13.104 3.242 ( 3.349 5.309 -1.116) 6.376 3.369 ( 4.516 2.820 -1.047) 5.427 3.420 ( 2.250 2.447 2.859) 4.385 3.836 ( -2.634 5.597 -5.238) 8.106 4.557 ( 10.036 15.602 -1.261) 18.594 4.747 ( 14.571 5.280 -0.677) 15.513 4.833 ( -4.761 -5.151 2.311) 7.385 8.151 ( 3.754 -32.340 1.242) 32.581 8.545 ( 8.735 -21.941 -0.575) 23.623 8.634 ( -15.658 -12.869 1.046) 20.295 10.517 ( -10.751 -17.446 1.717) 20.564 11.586 ( -23.865 -32.354 -1.440) 40.229 12.145 ( -25.446 -30.242 0.673) 39.529 12.838 ( -13.493 -4.762 -0.570) 14.320 13.054 ( 5.592 3.481 0.228) 6.591 13.147 ( 0.817 -3.352 0.877) 3.560 15.479 ( -0.877 4.033 -0.475) 4.155 15.982 ( 12.875 18.636 7.639) 23.904 17.109 ( 0.761 11.781 -7.926) 14.220 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 13.440 11.420 -0.225) 17.638 2.314 ( 13.851 11.571 0.652) 18.060 2.918 ( 2.190 0.358 -3.417) 4.075 2.931 ( 4.139 10.606 2.561) 11.669 3.174 ( 3.569 13.285 -0.534) 13.767 3.292 ( 1.800 5.688 -0.679) 6.005 3.422 ( 0.973 3.018 1.274) 3.418 3.477 ( 3.021 2.166 -0.085) 3.719 3.780 ( -2.529 5.727 -4.052) 7.457 4.727 ( 5.565 8.311 -1.374) 10.096 4.787 ( 2.328 -1.370 1.401) 3.043 5.014 ( 10.563 4.428 -0.219) 11.456 8.203 ( -12.312 -28.858 -1.025) 31.392 8.452 ( 15.898 -24.606 1.001) 29.312 8.907 ( 22.124 -33.696 -0.033) 40.310 10.207 ( -21.572 -26.802 0.509) 34.409 11.103 ( -24.305 -40.575 -0.643) 47.302 11.712 ( -16.280 -33.426 0.803) 37.188 12.561 ( -13.027 -7.256 -0.018) 14.912 13.100 ( -0.377 -15.590 -1.657) 15.683 13.185 ( 2.798 11.405 1.929) 11.900 15.482 ( 0.863 10.324 -0.789) 10.390 16.185 ( 7.469 18.670 7.404) 21.429 17.097 ( -1.370 14.696 -5.871) 15.885 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 3.404 11.214 -2.001) 11.889 2.576 ( 8.907 11.811 1.139) 14.837 2.948 ( 0.754 -0.370 -3.047) 3.160 2.977 ( 0.181 6.456 2.739) 7.016 3.188 ( -0.772 20.558 0.668) 20.583 3.324 ( 1.219 7.708 -1.737) 7.995 3.426 ( -0.193 2.734 1.824) 3.292 3.522 ( 1.219 5.035 -0.407) 5.197 3.745 ( -0.931 3.152 -3.456) 4.769 4.784 ( 1.555 -5.933 0.438) 6.149 4.871 ( 2.955 10.134 -0.735) 10.581 5.159 ( 3.740 3.799 -0.129) 5.333 7.981 ( -6.475 -20.178 -1.761) 21.264 8.941 ( 28.066 -30.501 0.083) 41.449 9.343 ( 16.773 -34.733 0.066) 38.571 9.668 ( -29.411 -41.616 0.046) 50.960 10.660 ( -16.437 -48.023 -0.063) 50.758 11.511 ( -4.438 -32.884 0.971) 33.196 12.366 ( -5.415 -9.251 0.319) 10.724 13.087 ( -0.483 -20.178 -1.473) 20.237 13.225 ( 1.042 13.581 1.187) 13.673 15.500 ( 0.583 13.536 -0.921) 13.579 16.283 ( 2.396 18.548 7.202) 20.041 17.072 ( -0.756 15.989 -4.831) 16.720 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 15.735 15.735 1.369) 22.295 2.285 ( 14.580 14.580 0.154) 20.620 2.902 ( 2.195 2.195 -3.722) 4.847 2.991 ( 5.065 5.065 3.242) 7.863 3.238 ( 11.693 11.693 -3.523) 16.907 3.323 ( 2.924 2.924 -1.944) 4.570 3.440 ( 4.691 4.691 1.220) 6.745 3.464 ( 1.846 1.846 3.117) 4.066 3.899 ( 0.737 0.737 -5.230) 5.333 4.703 ( -5.579 -5.579 1.665) 8.063 4.841 ( 11.513 11.513 0.072) 16.281 4.919 ( 10.253 10.253 -0.732) 14.518 7.660 ( -15.938 -15.938 0.447) 22.544 8.271 ( -4.261 -4.261 -0.279) 6.033 8.346 ( -15.514 -15.514 0.882) 21.958 10.210 ( -14.435 -14.435 1.635) 20.480 10.953 ( -30.642 -30.642 -0.569) 43.338 11.506 ( -31.889 -31.889 0.228) 45.098 12.685 ( -11.102 -11.102 0.194) 15.701 12.867 ( -11.801 -11.801 -2.323) 16.850 13.278 ( 7.284 7.284 2.496) 10.599 15.581 ( 5.698 5.698 -0.831) 8.101 16.297 ( 12.754 12.754 6.903) 19.312 17.264 ( 4.304 4.304 -6.248) 8.723 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 11.147 13.669 -0.471) 17.644 2.573 ( 14.838 13.672 1.196) 20.212 2.946 ( 1.711 2.384 -3.051) 4.233 3.078 ( 3.092 6.269 2.688) 7.489 3.379 ( 2.923 3.554 -1.526) 4.848 3.431 ( 7.186 6.364 -2.970) 10.048 3.492 ( 1.575 1.769 2.276) 3.285 3.549 ( 5.304 11.251 1.864) 12.577 3.880 ( -2.288 3.458 -4.347) 6.008 4.615 ( -2.546 -7.654 1.277) 8.166 5.020 ( 6.853 12.497 -0.390) 14.258 5.129 ( 9.189 6.690 -0.176) 11.367 7.468 ( -6.270 -33.553 -0.026) 34.134 8.124 ( -1.710 -16.809 0.159) 16.897 8.381 ( 13.715 -17.548 -0.080) 22.271 9.831 ( -26.110 -11.217 1.031) 28.436 10.359 ( -28.710 -33.484 0.235) 44.107 10.976 ( -18.361 -39.221 0.465) 43.309 12.390 ( -16.047 -9.272 -0.288) 18.535 12.697 ( -5.559 -22.879 -1.352) 23.584 13.389 ( 3.927 7.928 1.769) 9.022 15.689 ( 4.708 9.808 -1.106) 10.935 16.494 ( 7.111 12.240 6.314) 15.500 17.307 ( 0.631 6.807 -5.012) 8.477 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( 3.742 13.245 -1.562) 13.851 2.829 ( 8.956 13.132 0.648) 15.909 2.962 ( 0.121 1.671 -1.471) 2.229 3.092 ( -1.526 6.482 3.025) 7.314 3.425 ( 1.403 3.075 -1.457) 3.681 3.480 ( 0.043 2.897 1.995) 3.518 3.591 ( 5.185 6.723 -1.150) 8.567 3.616 ( 1.348 15.713 0.509) 15.779 3.822 ( -2.764 3.814 -3.767) 6.031 4.601 ( 0.386 -10.099 0.828) 10.140 5.116 ( 2.581 11.946 -0.479) 12.231 5.257 ( 3.338 5.707 0.002) 6.611 7.347 ( -4.369 -37.217 0.077) 37.473 8.340 ( 18.907 -31.558 -1.079) 36.804 8.726 ( 15.830 -25.741 -0.268) 30.220 9.215 ( -29.402 -5.120 0.232) 29.845 9.844 ( -19.298 -32.770 1.131) 38.047 10.774 ( -3.808 -40.101 1.222) 40.300 12.141 ( -7.145 -12.554 -0.205) 14.446 12.624 ( -1.796 -25.470 -1.287) 25.566 13.440 ( 1.210 8.064 1.436) 8.280 15.756 ( 1.785 11.632 -1.242) 11.833 16.587 ( 2.240 11.867 5.979) 13.476 17.308 ( -0.137 8.031 -4.369) 9.143 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 9.536 9.536 0.081) 13.486 2.849 ( 13.534 13.534 1.380) 19.190 2.996 ( 1.918 1.918 -2.122) 3.444 3.199 ( 4.993 4.993 2.252) 7.412 3.453 ( 4.079 4.079 -1.157) 5.883 3.513 ( 4.335 4.335 -2.779) 6.732 3.517 ( 1.191 1.191 2.579) 3.081 3.801 ( 11.057 11.057 0.889) 15.662 3.909 ( -0.508 -0.508 -3.994) 4.058 4.474 ( -5.873 -5.873 0.873) 8.352 5.227 ( 7.617 7.617 -0.077) 10.773 5.265 ( 6.695 6.695 -0.201) 9.471 6.935 ( -20.002 -20.002 0.323) 28.289 7.843 ( -8.101 -8.101 -1.073) 11.506 8.222 ( 0.901 0.901 -0.188) 1.288 9.644 ( -12.798 -12.798 2.104) 18.221 9.768 ( -25.622 -25.622 0.973) 36.247 10.237 ( -29.407 -29.407 0.200) 41.588 12.199 ( -12.974 -12.974 -0.427) 18.353 12.249 ( -16.438 -16.438 -1.092) 23.273 13.507 ( 4.038 4.038 1.648) 5.943 15.858 ( 6.787 6.787 -1.398) 9.699 16.681 ( 6.602 6.602 5.457) 10.815 17.391 ( 2.205 2.205 -4.294) 5.307 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( 3.775 8.232 -0.177) 9.058 3.006 ( -0.590 2.404 -0.094) 2.477 3.083 ( 8.685 11.690 1.419) 14.632 3.238 ( -1.303 7.225 2.848) 7.874 3.501 ( 0.938 5.826 -1.411) 6.067 3.537 ( 0.814 3.057 1.596) 3.543 3.643 ( 6.266 1.754 -1.822) 6.757 3.868 ( -2.765 0.641 -3.669) 4.639 3.951 ( 3.492 13.850 0.220) 14.285 4.401 ( -1.420 -9.479 0.325) 9.590 5.324 ( 2.385 8.420 -0.131) 8.752 5.370 ( 2.933 5.094 -0.062) 5.879 6.659 ( -7.297 -29.322 0.823) 30.228 7.832 ( 4.207 -16.512 -3.070) 17.314 8.336 ( 6.765 -13.353 -0.758) 14.989 9.231 ( -19.146 3.247 1.745) 19.498 9.362 ( -13.027 -15.666 2.043) 20.476 9.958 ( -3.275 -39.390 1.532) 39.556 11.897 ( -9.315 -10.937 -0.489) 14.375 12.111 ( -3.055 -24.255 -0.897) 24.463 13.558 ( 1.213 4.016 1.566) 4.478 15.951 ( 2.402 7.658 -1.569) 8.178 16.766 ( 2.043 6.277 4.992) 8.277 17.414 ( 0.385 3.038 -3.902) 4.960 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( 2.424 2.424 1.527) 3.753 3.037 ( 0.399 0.399 1.208) 1.333 3.267 ( 5.917 5.917 2.545) 8.747 3.331 ( 1.453 1.453 3.383) 3.958 3.601 ( 2.729 2.729 0.410) 3.881 3.642 ( 4.625 4.625 -2.033) 6.849 3.674 ( 2.813 2.813 -2.121) 4.508 3.842 ( -2.750 -2.750 -3.437) 5.190 4.149 ( 5.146 5.146 -0.312) 7.284 4.250 ( -4.374 -4.374 -0.174) 6.188 5.440 ( 2.825 2.825 -0.097) 3.997 5.446 ( 2.278 2.278 -0.075) 3.223 6.240 ( -11.244 -11.244 1.164) 15.943 7.680 ( -1.111 -1.111 -5.429) 5.651 8.171 ( -3.762 -3.762 -1.303) 5.478 9.183 ( -3.348 -3.348 2.731) 5.466 9.265 ( -5.263 -5.263 2.832) 7.964 9.345 ( -12.852 -12.852 2.318) 18.323 11.734 ( -7.479 -7.479 -0.596) 10.594 11.740 ( -7.778 -7.778 -0.540) 11.013 13.609 ( 1.187 1.187 1.610) 2.326 16.055 ( 2.655 2.655 -1.770) 4.151 16.846 ( 1.921 1.921 4.452) 5.216 17.448 ( 0.673 0.673 -3.630) 3.753 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 0.000 0.000 9.539) 9.539 0.532 ( 0.000 0.000 9.539) 9.539 1.103 ( 0.000 0.000 20.443) 20.443 1.670 ( 0.000 0.000 -2.715) 2.715 1.670 ( 0.000 0.000 -2.715) 2.715 2.847 ( -0.000 -0.000 -0.338) 0.338 2.847 ( -0.000 -0.000 -0.338) 0.338 3.213 ( -0.000 -0.000 -0.498) 0.498 3.213 ( 0.000 0.000 -0.498) 0.498 3.373 ( 0.000 0.000 -12.457) 12.457 4.907 ( -0.000 0.000 5.708) 5.708 5.890 ( 0.000 0.000 -0.462) 0.462 8.640 ( 0.000 0.000 0.057) 0.057 8.640 ( 0.000 0.000 0.057) 0.057 9.127 ( 0.000 0.000 -0.080) 0.080 9.127 ( 0.000 -0.000 -0.080) 0.080 9.657 ( -0.000 0.000 0.221) 0.221 13.094 ( 0.000 0.000 -0.112) 0.112 14.138 ( 0.000 0.000 -0.119) 0.119 14.138 ( -0.000 -0.000 -0.119) 0.119 14.164 ( 0.000 0.000 0.197) 0.197 14.164 ( 0.000 0.000 0.197) 0.197 15.695 ( -0.000 0.000 6.284) 6.284 16.322 ( -0.000 0.000 -1.471) 1.471 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 21.374 0.000 5.648) 22.108 0.857 ( 11.123 0.000 12.839) 16.987 1.088 ( 15.574 0.000 3.910) 16.058 1.717 ( 4.449 0.000 -2.288) 5.003 1.926 ( 21.004 0.000 2.686) 21.175 2.872 ( 2.447 0.000 -0.278) 2.463 2.977 ( 8.400 0.000 0.068) 8.401 3.200 ( 1.977 0.000 -5.812) 6.139 3.204 ( -0.802 0.000 -0.546) 0.970 3.503 ( 11.204 0.000 -8.101) 13.826 4.448 ( -27.510 0.000 11.599) 29.855 5.779 ( -10.200 0.000 0.302) 10.205 8.767 ( 12.470 0.000 0.073) 12.470 9.254 ( 12.496 0.000 -0.082) 12.496 9.315 ( 15.867 0.000 1.439) 15.932 9.646 ( 0.035 0.000 0.276) 0.278 9.851 ( 83.001 0.000 -23.661) 86.308 13.059 ( -3.225 0.000 -0.495) 3.263 14.009 ( -14.181 0.000 6.772) 15.716 14.099 ( -3.913 0.000 -0.102) 3.914 14.138 ( -2.587 0.000 0.173) 2.593 14.321 ( 13.814 0.000 5.160) 14.746 15.569 ( -8.037 0.000 -8.333) 11.577 16.254 ( -6.432 0.000 -1.110) 6.527 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 8.350 0.000 8.486) 11.905 1.244 ( 21.341 0.000 2.498) 21.487 1.667 ( 30.913 0.000 -3.071) 31.065 1.830 ( 6.292 0.000 -1.341) 6.433 2.410 ( 26.023 0.000 5.630) 26.625 2.941 ( 4.289 0.000 -0.027) 4.289 3.076 ( 3.574 0.000 -1.958) 4.076 3.182 ( -1.414 0.000 -0.731) 1.592 3.329 ( 7.654 0.000 -4.619) 8.939 3.742 ( 8.113 0.000 -2.592) 8.517 4.084 ( -5.750 0.000 4.510) 7.307 5.525 ( -14.106 0.000 1.512) 14.187 9.122 ( 22.328 0.000 0.106) 22.329 9.432 ( -6.788 0.000 3.717) 7.739 9.612 ( 22.808 0.000 -0.078) 22.808 9.866 ( 21.752 0.000 0.817) 21.767 11.197 ( 49.762 0.000 -18.828) 53.205 12.981 ( -4.175 0.000 -0.919) 4.275 13.568 ( -27.778 0.000 13.446) 30.861 13.981 ( -7.927 0.000 -0.006) 7.927 14.062 ( -5.011 0.000 0.055) 5.012 14.613 ( 13.891 0.000 13.762) 19.554 15.524 ( 3.281 0.000 -26.016) 26.222 16.078 ( -10.837 0.000 -2.046) 11.029 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 16.884 0.000 4.553) 17.487 1.626 ( 16.582 0.000 0.863) 16.604 1.952 ( 5.682 0.000 -0.422) 5.698 2.201 ( 21.079 0.000 -4.572) 21.569 2.913 ( 22.421 0.000 6.325) 23.296 3.034 ( 4.503 0.000 0.766) 4.568 3.153 ( -1.169 0.000 -1.371) 1.801 3.167 ( 5.065 0.000 -2.338) 5.579 3.438 ( 3.772 0.000 -2.024) 4.281 3.721 ( -2.698 0.000 -0.348) 2.721 4.279 ( 17.623 0.000 -2.593) 17.813 5.253 ( -12.246 0.000 2.173) 12.438 9.175 ( -18.201 0.000 3.945) 18.624 9.629 ( 27.551 0.000 0.130) 27.551 10.142 ( 29.496 0.000 -0.048) 29.496 10.303 ( 20.245 0.000 1.316) 20.287 11.927 ( 25.426 0.000 -6.660) 26.284 12.862 ( -13.341 0.000 6.520) 14.849 13.067 ( -13.583 0.000 -0.708) 13.601 13.781 ( -12.047 0.000 0.145) 12.048 13.940 ( -7.106 0.000 -0.134) 7.107 14.869 ( 11.857 0.000 15.199) 19.277 15.586 ( -0.619 0.000 -15.191) 15.203 15.851 ( -10.015 0.000 -9.099) 13.531 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 20.093 0.000 3.486) 20.394 1.905 ( 11.361 0.000 -0.029) 11.362 2.051 ( 4.067 0.000 0.200) 4.071 2.485 ( 7.840 0.000 -4.951) 9.272 3.077 ( -0.701 0.000 1.329) 1.503 3.173 ( 3.603 0.000 -1.715) 3.990 3.190 ( 2.822 0.000 3.920) 4.830 3.232 ( 1.541 0.000 -1.388) 2.074 3.553 ( 8.248 0.000 -0.546) 8.266 3.795 ( 10.533 0.000 -3.302) 11.039 4.634 ( 16.689 0.000 -2.228) 16.837 5.073 ( -4.929 0.000 1.964) 5.306 8.729 ( -25.196 0.000 1.669) 25.251 10.186 ( 27.127 0.000 0.139) 27.127 10.657 ( 15.148 0.000 0.677) 15.163 10.765 ( 32.175 0.000 0.006) 32.175 12.256 ( 7.362 0.000 2.054) 7.643 12.483 ( -16.550 0.000 3.557) 16.928 13.072 ( 7.452 0.000 -6.348) 9.789 13.498 ( -16.228 0.000 0.302) 16.231 13.783 ( -8.377 0.000 -0.345) 8.384 15.082 ( 9.005 0.000 14.647) 17.194 15.416 ( -13.702 0.000 -0.285) 13.705 15.750 ( -1.842 0.000 -16.161) 16.265 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 19.206 0.000 4.059) 19.630 2.081 ( 6.147 0.000 -0.260) 6.153 2.117 ( 2.816 0.000 0.292) 2.831 2.564 ( 1.420 0.000 -4.683) 4.894 3.049 ( -1.486 0.000 0.632) 1.615 3.125 ( -6.674 0.000 0.955) 6.742 3.237 ( -0.616 0.000 -2.998) 3.061 3.249 ( 3.326 0.000 -0.802) 3.421 3.679 ( 3.414 0.000 1.512) 3.734 4.058 ( 13.010 0.000 -4.494) 13.764 4.918 ( 11.293 0.000 -1.630) 11.410 5.057 ( 2.439 0.000 1.525) 2.877 8.233 ( -22.459 0.000 -2.468) 22.594 10.674 ( 20.648 0.000 0.150) 20.648 10.910 ( 10.119 0.000 0.183) 10.120 11.404 ( 31.020 0.000 0.047) 31.020 12.139 ( -10.914 0.000 3.115) 11.350 12.401 ( 1.766 0.000 0.849) 1.959 13.134 ( -19.986 0.000 0.447) 19.991 13.261 ( 9.764 0.000 -4.376) 10.700 13.618 ( -7.660 0.000 -0.537) 7.679 15.138 ( -12.079 0.000 -0.227) 12.081 15.213 ( 3.159 0.000 12.875) 13.257 15.726 ( -0.488 0.000 -10.128) 10.140 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 0.874 0.000 0.811) 1.192 2.178 ( 2.075 0.000 -0.854) 2.244 2.314 ( 10.524 0.000 6.252) 12.241 2.575 ( 0.028 0.000 -4.224) 4.224 2.981 ( -5.824 0.000 -1.898) 6.125 3.027 ( -0.618 0.000 0.494) 0.791 3.225 ( -0.418 0.000 -3.773) 3.796 3.296 ( 1.222 0.000 -0.524) 1.329 3.708 ( 0.258 0.000 1.651) 1.671 4.248 ( 5.142 0.000 -5.081) 7.229 5.073 ( 3.996 0.000 -1.244) 4.185 5.114 ( 2.011 0.000 1.173) 2.328 7.904 ( -9.010 0.000 -5.491) 10.551 10.970 ( 7.974 0.000 0.169) 7.976 11.053 ( 3.851 0.000 0.185) 3.855 11.963 ( 22.073 0.000 -0.059) 22.073 11.984 ( -4.152 0.000 0.552) 4.189 12.424 ( 0.545 0.000 2.313) 2.376 12.728 ( -18.146 0.000 0.660) 18.158 13.411 ( 4.279 0.000 -2.792) 5.110 13.501 ( -3.350 0.000 -0.662) 3.415 14.955 ( -5.139 0.000 -0.798) 5.200 15.241 ( 0.184 0.000 9.716) 9.718 15.729 ( 0.349 0.000 -4.794) 4.806 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 9.218 9.218 5.917) 14.317 0.901 ( -0.105 -0.105 11.956) 11.956 1.428 ( 26.161 26.161 -0.856) 37.007 1.807 ( 6.614 6.614 -3.041) 9.836 2.075 ( 14.843 14.843 5.081) 21.597 2.903 ( 2.779 2.779 -0.409) 3.952 2.979 ( -1.291 -1.291 -0.441) 1.878 3.193 ( 5.991 5.991 -4.125) 9.424 3.376 ( 7.871 7.871 -0.256) 11.134 3.528 ( 4.837 4.837 -8.727) 11.088 4.266 ( -13.741 -13.741 10.054) 21.879 5.695 ( -8.039 -8.039 0.769) 11.395 8.650 ( 0.290 0.290 0.523) 0.665 9.045 ( -4.267 -4.267 0.570) 6.061 9.615 ( -2.422 -2.422 0.638) 3.484 9.762 ( 26.073 26.073 1.503) 36.903 10.635 ( 54.790 54.790 -23.602) 80.999 13.012 ( -4.400 -4.400 -0.920) 6.291 13.913 ( -13.479 -13.479 12.093) 22.574 13.984 ( -7.750 -7.750 0.103) 10.961 14.007 ( -7.586 -7.586 0.260) 10.731 14.541 ( 15.080 15.080 10.879) 23.940 15.586 ( 3.270 3.270 -21.470) 21.962 16.198 ( -5.230 -5.230 -1.382) 7.525 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 9.827 3.699 6.953) 12.594 1.110 ( 21.596 -4.826 2.885) 22.315 1.937 ( 12.035 13.425 -1.536) 18.095 1.966 ( 20.159 17.637 -2.880) 26.940 2.466 ( 22.607 5.928 5.808) 24.082 2.950 ( 0.222 -3.509 -1.521) 3.831 2.985 ( 4.131 1.017 -1.353) 4.464 3.326 ( 4.904 6.593 -0.011) 8.217 3.447 ( 1.979 12.569 -3.955) 13.324 3.727 ( 8.949 -1.187 -2.435) 9.350 4.065 ( -1.793 -1.410 3.007) 3.775 5.481 ( -12.625 -4.510 1.689) 13.512 8.849 ( 17.758 -18.278 0.438) 25.487 9.095 ( 7.587 -21.684 1.776) 23.042 9.526 ( -5.772 -3.341 0.941) 6.735 10.286 ( 24.811 24.466 2.084) 34.907 11.586 ( 38.033 30.337 -14.202) 50.681 12.903 ( -5.943 -7.550 -1.493) 9.724 13.488 ( -25.297 -7.909 12.969) 29.507 13.819 ( -9.687 -13.717 1.015) 16.824 13.865 ( -7.258 -14.195 0.124) 15.944 14.832 ( 13.719 16.325 15.676) 26.466 15.699 ( 5.324 12.412 -24.523) 27.996 16.071 ( -6.236 1.168 -6.665) 9.201 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 16.930 4.377 3.962) 17.930 1.534 ( 19.476 -5.328 0.957) 20.214 2.082 ( 6.498 11.904 -0.476) 13.570 2.387 ( 16.739 14.610 -3.319) 22.465 2.912 ( 19.294 0.295 5.288) 20.007 2.965 ( 1.671 -6.412 -2.255) 7.000 3.089 ( 6.245 2.889 -0.602) 6.907 3.366 ( -0.391 7.249 1.753) 7.468 3.490 ( 1.990 6.275 -3.553) 7.480 3.772 ( 1.474 6.079 -1.452) 6.422 4.280 ( 17.649 0.287 -2.165) 17.784 5.226 ( -11.810 -2.621 2.206) 12.297 9.117 ( -11.083 -8.314 4.246) 14.491 9.305 ( 25.413 -26.620 -0.074) 36.803 9.550 ( 13.530 -30.538 -0.241) 33.402 10.729 ( 19.405 16.556 1.640) 25.560 12.161 ( 19.685 18.945 -4.369) 27.668 12.781 ( -7.590 -8.988 2.310) 11.989 13.030 ( -16.338 -2.236 1.221) 16.535 13.590 ( -13.236 -16.642 0.994) 21.286 13.709 ( -8.265 -17.323 0.083) 19.194 15.096 ( 12.714 18.404 14.948) 26.904 15.661 ( -9.310 0.746 -3.676) 10.037 16.025 ( 1.148 19.344 -19.906) 27.781 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 19.742 3.949 3.095) 20.370 1.865 ( 13.441 -2.248 -0.183) 13.629 2.197 ( 4.877 13.425 0.569) 14.295 2.611 ( 6.206 10.496 -4.001) 12.833 2.978 ( 0.207 -6.000 -1.636) 6.222 3.145 ( 4.659 -0.329 0.293) 4.679 3.247 ( 5.588 3.521 2.574) 7.089 3.335 ( -2.025 5.690 1.108) 6.140 3.556 ( 5.662 0.803 -2.056) 6.077 3.904 ( 11.243 10.591 -3.325) 15.800 4.636 ( 16.733 0.333 -1.844) 16.837 5.048 ( -5.148 -2.424 1.961) 6.019 8.736 ( -23.534 0.325 1.724) 23.599 9.846 ( 27.417 -30.019 -0.058) 40.655 9.927 ( 20.956 -44.489 0.486) 49.180 11.074 ( 15.565 3.507 0.763) 15.973 12.382 ( 3.840 7.740 0.799) 8.677 12.541 ( -12.647 4.540 4.884) 14.297 12.945 ( 2.536 -10.618 -7.084) 13.014 13.292 ( -16.397 -17.746 0.830) 24.176 13.552 ( -6.417 -16.096 -0.101) 17.328 15.329 ( 9.779 19.920 13.834) 26.150 15.421 ( -12.624 0.575 0.683) 12.656 16.038 ( -0.421 24.250 -16.279) 29.211 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 18.300 3.279 3.470) 18.912 2.072 ( 7.502 -0.038 -0.883) 7.554 2.276 ( 3.157 14.581 1.042) 14.955 2.679 ( 1.607 9.882 -3.950) 10.763 2.969 ( -0.895 -4.761 -1.683) 5.129 3.153 ( -4.543 0.888 -0.785) 4.695 3.281 ( 0.789 5.501 0.931) 5.635 3.316 ( 0.223 4.197 -0.522) 4.235 3.663 ( 3.452 -1.442 0.527) 3.778 4.154 ( 11.944 9.217 -4.107) 15.636 4.921 ( 11.343 0.400 -1.355) 11.430 5.027 ( 2.149 -3.054 1.499) 4.024 8.265 ( -21.480 2.887 -2.231) 21.788 10.318 ( 16.907 -44.384 0.437) 47.497 10.358 ( 22.564 -28.781 0.101) 36.572 11.361 ( 13.019 -15.370 0.593) 20.151 12.344 ( -5.049 15.933 2.383) 16.883 12.425 ( 0.770 -3.527 0.469) 3.641 12.909 ( -10.890 -22.278 -0.845) 24.811 12.957 ( -13.584 -19.686 -1.712) 23.979 13.506 ( 1.920 -6.868 -1.132) 7.221 15.175 ( -10.415 3.573 -0.378) 11.018 15.492 ( 5.413 22.658 14.051) 27.205 16.019 ( -0.953 24.737 -11.527) 27.308 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 2.241 0.516 -1.275) 2.630 2.292 ( 4.129 11.982 1.604) 12.774 2.352 ( 6.811 5.725 4.686) 10.056 2.695 ( 0.163 10.431 -3.351) 10.957 2.959 ( 0.416 -3.463 -2.200) 4.124 3.027 ( -5.969 2.626 -2.272) 6.906 3.290 ( 0.048 5.309 -0.253) 5.316 3.330 ( 0.665 2.969 -0.429) 3.073 3.696 ( 0.416 -1.153 0.841) 1.486 4.329 ( 4.749 7.832 -4.524) 10.216 5.076 ( 3.786 -0.113 -0.641) 3.842 5.081 ( 2.205 -2.808 0.785) 3.656 7.949 ( -8.661 4.196 -5.094) 10.888 10.560 ( 6.479 -38.887 0.076) 39.423 10.693 ( 9.416 -25.292 0.283) 26.989 11.564 ( 5.998 -33.586 1.061) 34.134 12.345 ( 6.109 12.846 0.492) 14.233 12.463 ( 2.459 -0.655 1.640) 3.027 12.581 ( -15.989 -4.062 0.668) 16.510 12.768 ( -7.201 -43.844 -2.233) 44.487 13.563 ( 2.178 -3.873 -1.316) 4.634 15.026 ( -3.959 6.992 -0.766) 8.071 15.554 ( 1.182 24.742 12.370) 27.688 16.010 ( -0.073 24.100 -7.930) 25.371 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 10.865 10.865 4.462) 16.000 1.184 ( 12.116 12.116 2.953) 17.387 2.172 ( 11.269 11.269 -3.225) 16.260 2.360 ( 18.212 18.212 0.057) 25.756 2.660 ( 13.249 13.249 4.294) 19.222 2.880 ( -2.047 -2.047 -3.132) 4.265 3.059 ( 4.744 4.744 -0.696) 6.745 3.423 ( 2.859 2.859 2.476) 4.742 3.648 ( 0.950 0.950 -6.548) 6.685 3.799 ( 12.595 12.595 0.052) 17.812 4.070 ( 3.957 3.957 -0.181) 5.599 5.345 ( -8.850 -8.850 2.075) 12.686 8.630 ( -1.835 -1.835 0.963) 2.768 8.769 ( -9.612 -9.612 1.583) 13.685 9.423 ( -7.679 -7.679 1.147) 10.920 10.687 ( 14.774 14.774 3.221) 21.140 12.172 ( 25.791 25.791 -7.014) 37.143 12.701 ( -11.858 -11.858 -2.387) 16.938 13.269 ( -12.803 -12.803 9.392) 20.398 13.509 ( -16.144 -16.144 0.568) 22.838 13.601 ( -11.826 -11.826 0.741) 16.741 15.169 ( 16.792 16.792 15.147) 28.167 15.769 ( -5.039 -5.039 -4.244) 8.294 16.241 ( 13.331 13.331 -23.492) 30.121 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 16.329 10.476 2.969) 19.626 1.516 ( 18.873 4.557 1.489) 19.473 2.372 ( 8.776 15.837 -1.398) 18.160 2.665 ( 11.408 11.207 0.188) 15.993 2.859 ( 1.955 -3.049 -1.346) 3.864 2.963 ( 13.541 4.569 0.582) 14.303 3.164 ( 5.744 4.230 -0.875) 7.188 3.436 ( -0.922 1.533 4.156) 4.525 3.633 ( -1.224 5.810 -6.881) 9.089 4.002 ( 8.002 16.112 -1.206) 18.030 4.304 ( 17.443 2.661 -1.307) 17.693 5.147 ( -10.189 -5.375 2.256) 11.739 8.711 ( 3.961 -26.223 2.566) 26.645 8.771 ( 13.771 -23.006 0.305) 26.815 9.201 ( -14.290 -9.025 0.735) 16.918 10.877 ( 4.904 -0.933 3.069) 5.860 12.415 ( -11.002 -11.269 -2.454) 15.939 12.614 ( 12.257 9.330 -0.586) 15.415 13.019 ( -12.344 -0.400 0.780) 12.375 13.200 ( -13.638 -19.954 1.567) 24.221 13.388 ( -9.165 -14.094 0.784) 16.830 15.490 ( 14.482 19.082 12.774) 27.148 15.614 ( -8.474 -3.215 0.576) 9.082 16.459 ( 7.349 20.234 -19.724) 29.197 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 18.777 9.213 2.467) 21.060 1.873 ( 15.696 3.813 -0.003) 16.152 2.527 ( 6.719 18.201 0.916) 19.423 2.794 ( 3.049 3.756 -2.664) 5.523 2.922 ( 3.141 3.214 -1.813) 4.846 3.163 ( 5.181 1.864 0.873) 5.575 3.298 ( 6.845 1.671 -0.059) 7.046 3.421 ( -0.241 3.204 2.598) 4.132 3.611 ( -0.249 4.750 -4.841) 6.787 4.188 ( 10.662 16.716 -2.356) 19.966 4.658 ( 16.659 2.237 -0.970) 16.837 4.978 ( -5.653 -4.506 1.925) 7.481 8.711 ( -14.546 -5.237 2.364) 15.640 9.024 ( 8.356 -42.221 -0.143) 43.040 9.161 ( 22.867 -34.831 -0.234) 41.667 10.914 ( -0.765 -16.219 1.654) 16.321 12.164 ( -12.663 -26.968 -1.894) 29.853 12.638 ( -14.467 -7.633 2.831) 16.600 12.822 ( -4.280 -1.880 -2.300) 5.210 13.002 ( -6.982 -0.833 1.674) 7.228 13.287 ( 0.318 -10.690 -0.920) 10.735 15.423 ( -8.420 1.021 -0.202) 8.484 15.774 ( 11.932 21.884 13.194) 28.203 16.539 ( 1.302 23.113 -14.403) 27.265 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 10.004 5.463 -0.364) 11.404 2.141 ( 16.376 7.696 1.859) 18.189 2.639 ( 4.368 20.139 1.781) 20.684 2.848 ( 2.736 1.512 -3.318) 4.559 2.948 ( -0.295 7.440 -2.176) 7.757 3.190 ( -2.076 3.070 -0.604) 3.755 3.379 ( 1.750 3.305 0.463) 3.768 3.414 ( -0.577 5.369 1.094) 5.510 3.640 ( 2.279 -0.029 -2.135) 3.123 4.401 ( 9.736 14.655 -2.760) 17.810 4.937 ( 2.645 -4.845 1.169) 5.642 4.943 ( 9.873 1.138 -0.484) 9.950 8.322 ( -19.107 1.638 -1.616) 19.245 9.348 ( 19.725 -50.255 0.723) 53.992 9.654 ( 24.756 -38.812 -0.036) 46.035 10.844 ( -6.562 -32.329 0.806) 32.998 11.911 ( -12.735 -40.554 -1.534) 42.534 12.306 ( -15.301 -22.292 1.081) 27.059 12.667 ( -10.052 -3.675 -0.105) 10.703 12.923 ( -1.593 14.471 1.777) 14.667 13.344 ( 3.356 -10.213 -1.591) 10.867 15.286 ( -5.070 7.532 -0.541) 9.095 15.966 ( 7.024 22.828 13.078) 27.230 16.538 ( -0.771 24.437 -11.163) 26.877 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 2.531 5.887 -1.827) 6.664 2.430 ( 9.693 6.762 3.418) 12.303 2.694 ( 0.959 21.962 1.522) 22.035 2.893 ( 1.366 -1.260 -4.048) 4.454 2.929 ( -1.092 10.459 -0.514) 10.529 3.118 ( -3.305 6.402 -2.421) 7.601 3.396 ( 0.148 3.422 0.840) 3.527 3.407 ( 0.041 5.941 0.353) 5.952 3.670 ( 0.656 -1.059 -1.229) 1.750 4.544 ( 3.895 12.992 -2.913) 13.872 4.981 ( 1.813 -6.481 1.116) 6.822 5.098 ( 3.982 1.818 -0.558) 4.413 8.039 ( -7.805 3.203 -3.887) 9.288 9.710 ( 13.062 -43.401 0.140) 45.324 10.064 ( 13.145 -35.475 0.280) 37.833 10.673 ( -8.014 -51.738 1.180) 52.368 11.681 ( -8.146 -53.762 -1.439) 54.395 12.090 ( -5.595 -23.122 0.731) 23.800 12.509 ( -4.481 -3.417 0.984) 5.721 12.907 ( -0.302 20.145 0.821) 20.164 13.390 ( 1.110 -12.905 -1.446) 13.033 15.221 ( -1.506 11.993 -0.764) 12.111 16.055 ( 2.090 23.519 12.750) 26.835 16.525 ( -0.362 24.676 -9.414) 26.414 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 14.998 14.998 2.273) 21.331 1.712 ( 14.122 14.122 1.270) 20.012 2.673 ( 13.206 13.206 -2.638) 18.861 2.781 ( 0.909 0.909 -2.737) 3.024 2.877 ( 5.813 5.813 5.514) 9.899 3.093 ( 6.984 6.984 -2.976) 10.315 3.255 ( 4.807 4.807 -0.758) 6.840 3.458 ( 1.028 1.028 4.264) 4.505 3.710 ( 1.853 1.853 -8.313) 8.716 4.334 ( 13.565 13.565 0.147) 19.185 4.424 ( 11.702 11.702 -1.453) 16.612 5.015 ( -7.474 -7.474 2.159) 10.788 8.284 ( -14.113 -14.113 1.624) 20.025 8.484 ( -5.406 -5.406 0.370) 7.654 8.985 ( -13.994 -13.994 0.992) 19.815 10.760 ( -8.966 -8.966 3.047) 13.041 12.013 ( -22.614 -22.614 -2.200) 32.056 12.680 ( -25.339 -25.339 0.677) 35.842 12.866 ( 9.379 9.379 -0.373) 13.269 13.114 ( 2.700 2.700 0.488) 3.850 13.133 ( -11.182 -11.182 0.892) 15.839 15.521 ( -3.735 -3.735 -0.191) 5.286 15.875 ( 17.094 17.094 12.365) 27.154 16.773 ( 10.987 10.987 -15.395) 21.873 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 17.066 13.332 1.983) 21.747 2.025 ( 15.709 11.136 0.271) 19.258 2.800 ( 1.681 0.049 -3.641) 4.011 2.877 ( 7.589 15.665 1.158) 17.445 3.032 ( 8.164 4.523 2.229) 9.596 3.209 ( 4.680 2.827 -2.559) 6.036 3.349 ( 4.370 4.147 -0.859) 6.085 3.481 ( 1.120 2.885 3.405) 4.601 3.715 ( -0.894 4.693 -6.750) 8.270 4.535 ( 9.258 17.252 -0.897) 19.600 4.737 ( 15.675 5.640 -0.354) 16.662 4.873 ( -5.780 -5.804 1.662) 8.358 8.175 ( 2.817 -33.489 1.050) 33.624 8.544 ( 9.222 -22.181 0.461) 24.026 8.647 ( -16.889 -11.946 0.193) 20.688 10.553 ( -12.218 -17.537 1.727) 21.443 11.556 ( -22.996 -31.460 -1.421) 38.994 12.159 ( -25.413 -30.777 0.671) 39.919 12.826 ( -12.464 -2.977 -0.639) 12.831 13.052 ( 2.421 -8.705 -0.267) 9.039 13.171 ( 2.624 7.030 1.406) 7.634 15.469 ( -1.265 3.668 -0.478) 3.909 16.173 ( 12.459 17.518 11.459) 24.360 16.912 ( 3.604 13.952 -11.746) 18.591 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 9.761 11.086 -0.631) 14.784 2.338 ( 16.068 11.709 1.490) 19.937 2.846 ( 2.575 0.631 -3.496) 4.387 2.997 ( 4.550 12.592 4.070) 13.993 3.159 ( 4.380 12.495 -1.124) 13.288 3.270 ( 0.886 4.596 -1.493) 4.913 3.427 ( 3.333 2.476 -0.550) 4.189 3.496 ( 0.410 3.081 1.809) 3.596 3.691 ( -1.170 4.620 -4.609) 6.630 4.707 ( 7.216 14.293 -0.737) 16.029 4.809 ( 0.059 -6.096 0.796) 6.148 5.009 ( 10.734 4.718 -0.222) 11.728 8.182 ( -13.396 -26.878 -1.021) 30.048 8.473 ( 14.959 -25.904 1.040) 29.931 8.906 ( 22.277 -33.701 -0.095) 40.399 10.218 ( -22.541 -26.872 0.502) 35.078 11.090 ( -23.545 -39.517 -0.626) 46.004 11.729 ( -16.043 -33.671 0.842) 37.307 12.560 ( -12.554 -7.452 -0.014) 14.600 13.070 ( -0.443 -16.583 -1.371) 16.645 13.221 ( 2.120 12.459 1.620) 12.742 15.466 ( 0.623 10.012 -0.800) 10.063 16.369 ( 7.176 17.177 11.071) 21.660 16.945 ( 0.276 15.879 -9.557) 18.535 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 2.840 11.485 -1.766) 11.962 2.602 ( 8.508 10.413 1.440) 13.523 2.885 ( 1.039 1.107 -3.090) 3.443 3.051 ( 0.631 8.166 4.824) 9.505 3.199 ( -0.193 20.543 0.385) 20.548 3.271 ( 0.371 7.834 -3.839) 8.732 3.462 ( 0.199 3.203 1.757) 3.659 3.511 ( 1.034 4.044 -0.663) 4.227 3.673 ( -0.535 1.876 -3.365) 3.890 4.797 ( 2.016 1.229 0.968) 2.552 4.851 ( 2.362 4.129 -1.264) 4.922 5.156 ( 3.783 4.110 -0.122) 5.587 7.944 ( -6.949 -17.548 -1.750) 18.955 8.943 ( 27.238 -30.985 0.078) 41.255 9.344 ( 16.814 -35.020 0.052) 38.848 9.669 ( -29.345 -42.837 0.017) 51.925 10.659 ( -16.026 -46.588 -0.016) 49.267 11.532 ( -4.349 -32.576 1.015) 32.881 12.373 ( -5.228 -9.898 0.317) 11.198 13.057 ( -0.506 -20.151 -1.488) 20.212 13.250 ( 0.730 13.938 1.182) 14.007 15.480 ( 0.523 13.255 -0.940) 13.299 16.462 ( 2.246 16.956 10.884) 20.273 16.943 ( -0.187 16.671 -8.533) 18.729 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 15.576 15.576 1.758) 22.098 2.289 ( 14.203 14.203 0.176) 20.087 2.824 ( 2.350 2.350 -3.772) 5.027 3.076 ( 4.217 4.217 5.407) 8.050 3.170 ( 10.511 10.511 -3.044) 15.174 3.274 ( 3.380 3.380 -3.392) 5.861 3.459 ( 6.345 6.345 0.709) 9.001 3.530 ( 1.816 1.816 3.725) 4.525 3.778 ( 1.500 1.500 -6.784) 7.108 4.739 ( -5.839 -5.839 1.845) 8.461 4.843 ( 11.444 11.444 0.072) 16.185 4.902 ( 10.559 10.559 -1.002) 14.966 7.669 ( -16.578 -16.578 0.397) 23.448 8.269 ( -4.158 -4.158 0.057) 5.881 8.361 ( -15.874 -15.874 0.588) 22.458 10.244 ( -14.596 -14.596 1.641) 20.708 10.941 ( -29.784 -29.784 -0.568) 42.124 11.511 ( -32.187 -32.187 0.224) 45.519 12.689 ( -11.511 -11.511 0.194) 16.280 12.822 ( -10.896 -10.896 -2.031) 15.542 13.327 ( 6.562 6.562 2.209) 9.539 15.563 ( 5.345 5.345 -0.839) 7.605 16.467 ( 11.858 11.858 10.085) 19.568 17.107 ( 6.046 6.046 -9.446) 12.742 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 9.742 14.003 -0.299) 17.061 2.598 ( 14.882 13.927 1.279) 20.422 2.884 ( 3.236 2.985 -2.949) 5.299 3.147 ( 2.597 5.189 4.297) 7.220 3.338 ( 3.083 4.216 -2.683) 5.872 3.375 ( 9.880 4.922 -2.470) 11.311 3.549 ( 0.103 2.100 3.220) 3.845 3.575 ( 4.475 12.572 0.871) 13.373 3.779 ( -1.196 3.418 -5.570) 6.643 4.641 ( -3.101 -7.994 1.284) 8.670 5.011 ( 6.604 13.234 -0.457) 14.798 5.125 ( 9.579 6.581 -0.157) 11.623 7.467 ( -6.384 -33.260 -0.029) 33.867 8.127 ( -2.793 -17.536 0.153) 17.757 8.380 ( 13.749 -17.598 -0.077) 22.332 9.852 ( -27.262 -10.105 1.008) 29.092 10.364 ( -27.857 -32.711 0.240) 42.966 10.986 ( -17.495 -39.685 0.502) 43.373 12.384 ( -16.092 -9.594 -0.299) 18.737 12.669 ( -5.290 -22.530 -1.302) 23.180 13.426 ( 3.457 7.837 1.736) 8.740 15.666 ( 4.485 9.466 -1.126) 10.535 16.650 ( 6.544 10.960 9.230) 15.752 17.178 ( 1.695 7.907 -7.942) 11.335 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 2.978 13.959 -1.317) 14.333 2.840 ( 7.764 13.078 0.461) 15.216 2.934 ( 1.408 3.516 -1.209) 3.976 3.164 ( -0.644 5.426 4.065) 6.811 3.393 ( 1.895 4.600 -1.749) 5.274 3.519 ( 1.323 3.306 1.670) 3.933 3.568 ( 4.239 2.841 -0.943) 5.189 3.625 ( 0.804 18.038 0.297) 18.059 3.737 ( -2.561 3.735 -4.515) 6.395 4.618 ( 0.119 -10.589 0.850) 10.624 5.106 ( 2.591 12.630 -0.503) 12.903 5.257 ( 3.392 5.694 0.010) 6.628 7.349 ( -4.255 -36.088 0.075) 36.338 8.317 ( 17.622 -33.358 -1.066) 37.741 8.720 ( 15.356 -26.165 -0.266) 30.340 9.220 ( -29.410 -3.626 0.229) 29.634 9.868 ( -18.392 -31.788 1.099) 36.741 10.800 ( -3.348 -39.868 1.274) 40.029 12.136 ( -7.050 -12.981 -0.200) 14.773 12.597 ( -1.849 -25.147 -1.317) 25.249 13.470 ( 1.049 8.271 1.457) 8.463 15.730 ( 1.713 11.261 -1.271) 11.462 16.734 ( 2.039 10.407 8.833) 13.802 17.194 ( 0.222 8.828 -7.232) 11.414 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 10.018 10.018 0.131) 14.169 2.879 ( 13.539 13.539 1.554) 19.210 2.955 ( 3.751 3.751 -1.959) 5.654 3.252 ( 4.772 4.772 3.036) 7.400 3.425 ( 4.176 4.176 -1.643) 6.131 3.458 ( 5.090 5.090 -2.565) 7.642 3.576 ( 0.612 0.612 3.367) 3.477 3.814 ( 0.006 0.006 -5.374) 5.374 3.816 ( 10.123 10.123 0.598) 14.328 4.492 ( -6.408 -6.408 0.831) 9.100 5.226 ( 7.566 7.566 -0.057) 10.701 5.261 ( 6.895 6.895 -0.203) 9.753 6.941 ( -19.487 -19.487 0.308) 27.561 7.822 ( -9.899 -9.899 -0.991) 14.034 8.217 ( 0.580 0.580 -0.264) 0.862 9.688 ( -12.341 -12.341 2.119) 17.581 9.788 ( -24.753 -24.753 0.990) 35.020 10.241 ( -28.918 -28.918 0.190) 40.896 12.190 ( -13.170 -13.170 -0.433) 18.631 12.227 ( -16.096 -16.096 -1.096) 22.789 13.541 ( 3.941 3.941 1.667) 5.818 15.828 ( 6.526 6.526 -1.431) 9.339 16.815 ( 5.773 5.773 7.931) 11.383 17.282 ( 2.928 2.928 -6.777) 7.942 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.917 ( 2.882 10.351 -0.088) 10.745 3.010 ( 1.677 3.692 0.448) 4.080 3.109 ( 7.596 13.029 0.983) 15.113 3.301 ( 0.088 7.919 3.168) 8.529 3.478 ( 1.408 4.702 -0.561) 4.940 3.572 ( 0.747 2.216 1.556) 2.809 3.604 ( 5.739 1.282 -1.679) 6.115 3.780 ( -2.907 0.839 -5.089) 5.921 3.955 ( 3.369 13.228 0.154) 13.651 4.407 ( -1.861 -10.043 0.317) 10.219 5.321 ( 2.396 8.561 -0.123) 8.891 5.369 ( 2.971 5.035 -0.045) 5.847 6.676 ( -6.919 -28.776 0.829) 29.608 7.770 ( 2.409 -18.796 -2.929) 19.174 8.319 ( 6.040 -13.992 -0.820) 15.262 9.268 ( -19.055 4.705 1.786) 19.708 9.403 ( -12.038 -14.838 1.887) 19.200 9.991 ( -2.324 -38.875 1.584) 38.976 11.887 ( -9.175 -11.124 -0.500) 14.428 12.092 ( -3.121 -23.816 -0.926) 24.038 13.591 ( 1.170 4.106 1.606) 4.562 15.918 ( 2.306 7.358 -1.612) 7.877 16.889 ( 1.759 5.298 7.280) 9.174 17.314 ( 0.631 3.606 -6.194) 7.195 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 3.130 3.130 1.811) 4.782 3.066 ( 1.696 1.696 1.533) 2.846 3.320 ( 6.714 6.714 2.484) 9.815 3.417 ( 2.423 2.423 5.335) 6.341 3.589 ( 4.029 4.029 -2.681) 6.297 3.615 ( 1.579 1.579 0.399) 2.268 3.628 ( 2.814 2.814 -2.400) 4.647 3.757 ( -2.887 -2.887 -5.010) 6.463 4.143 ( 4.930 4.930 -0.327) 6.979 4.247 ( -4.817 -4.817 -0.181) 6.815 5.438 ( 2.838 2.838 -0.077) 4.014 5.444 ( 2.268 2.268 -0.067) 3.209 6.265 ( -11.056 -11.056 1.196) 15.681 7.570 ( -3.024 -3.024 -5.122) 6.673 8.143 ( -4.121 -4.121 -1.352) 5.983 9.238 ( -2.918 -2.918 2.528) 4.839 9.325 ( -5.038 -5.038 2.853) 7.675 9.392 ( -11.622 -11.622 2.227) 16.587 11.721 ( -7.334 -7.334 -0.632) 10.391 11.728 ( -7.760 -7.760 -0.571) 10.989 13.643 ( 1.208 1.208 1.662) 2.384 16.018 ( 2.542 2.542 -1.822) 4.030 16.956 ( 1.581 1.581 6.468) 6.843 17.355 ( 0.873 0.873 -5.648) 5.781 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -0.000 0.000 0.000) 0.000 0.628 ( -0.000 -0.000 0.000) 0.000 1.310 ( -0.000 -0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 -0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 3.207 ( -0.000 0.000 0.000) 0.000 3.207 ( -0.000 -0.000 0.000) 0.000 3.240 ( -0.000 0.000 0.000) 0.000 4.963 ( -0.000 -0.000 0.000) 0.000 5.885 ( 0.000 0.000 0.000) 0.000 8.641 ( 0.000 0.000 0.000) 0.000 8.641 ( 0.000 0.000 0.000) 0.000 9.126 ( 0.000 0.000 0.000) 0.000 9.126 ( -0.000 -0.000 0.000) 0.000 9.659 ( 0.000 0.000 0.000) 0.000 13.093 ( 0.000 0.000 -0.000) 0.000 14.137 ( -0.000 0.000 0.000) 0.000 14.137 ( 0.000 0.000 0.000) 0.000 14.166 ( -0.000 0.000 0.000) 0.000 14.166 ( -0.000 0.000 0.000) 0.000 15.763 ( 0.000 0.000 0.000) 0.000 16.304 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 19.214 0.000 0.000) 19.214 1.006 ( 29.877 0.000 0.000) 29.877 1.099 ( -10.212 0.000 0.000) 10.212 1.692 ( 4.891 0.000 0.000) 4.891 1.964 ( 23.208 0.000 0.000) 23.208 2.869 ( 2.515 0.000 0.000) 2.515 3.012 ( 13.754 0.000 0.000) 13.754 3.098 ( -4.455 0.000 0.000) 4.455 3.199 ( -0.855 0.000 0.000) 0.855 3.428 ( 12.898 0.000 0.000) 12.898 4.555 ( -27.521 0.000 0.000) 27.521 5.782 ( -9.589 0.000 0.000) 9.589 8.768 ( 12.485 0.000 0.000) 12.485 9.253 ( 12.495 0.000 0.000) 12.495 9.331 ( 17.400 0.000 0.000) 17.400 9.644 ( 76.210 0.000 0.000) 76.210 9.649 ( -0.171 0.000 0.000) 0.171 13.054 ( -3.579 0.000 0.000) 3.579 14.059 ( -9.238 0.000 0.000) 9.238 14.098 ( -3.889 0.000 0.000) 3.889 14.140 ( -2.618 0.000 0.000) 2.618 14.372 ( 19.276 0.000 0.000) 19.276 15.509 ( -20.709 0.000 0.000) 20.709 16.242 ( -6.187 0.000 0.000) 6.187 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 5.074 0.000 0.000) 5.074 1.270 ( 20.171 0.000 0.000) 20.171 1.631 ( 30.333 0.000 0.000) 30.333 1.815 ( 6.852 0.000 0.000) 6.852 2.472 ( 26.652 0.000 0.000) 26.652 2.941 ( 4.511 0.000 0.000) 4.511 3.065 ( 1.377 0.000 0.000) 1.377 3.174 ( -1.581 0.000 0.000) 1.581 3.270 ( 10.306 0.000 0.000) 10.306 3.710 ( 12.076 0.000 0.000) 12.076 4.133 ( -11.617 0.000 0.000) 11.617 5.541 ( -13.559 0.000 0.000) 13.559 9.123 ( 22.345 0.000 0.000) 22.345 9.470 ( -6.489 0.000 0.000) 6.489 9.612 ( 22.816 0.000 0.000) 22.816 9.875 ( 22.597 0.000 0.000) 22.597 11.018 ( 55.675 0.000 0.000) 55.675 12.970 ( -4.183 0.000 0.000) 4.183 13.690 ( -27.759 0.000 0.000) 27.759 13.981 ( -7.859 0.000 0.000) 7.859 14.062 ( -5.095 0.000 0.000) 5.095 14.836 ( 23.937 0.000 0.000) 23.937 15.186 ( -7.516 0.000 -0.000) 7.516 16.062 ( -11.595 0.000 0.000) 11.595 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 15.785 0.000 0.000) 15.785 1.635 ( 15.942 0.000 0.000) 15.942 1.948 ( 6.112 0.000 0.000) 6.112 2.155 ( 20.762 0.000 0.000) 20.762 2.979 ( 22.129 0.000 0.000) 22.129 3.043 ( 5.483 0.000 0.000) 5.483 3.137 ( -2.047 0.000 0.000) 2.047 3.143 ( 5.457 0.000 0.000) 5.457 3.411 ( 4.686 0.000 0.000) 4.686 3.721 ( -4.692 0.000 0.000) 4.692 4.252 ( 17.291 0.000 0.000) 17.291 5.274 ( -12.149 0.000 0.000) 12.149 9.216 ( -18.587 0.000 0.000) 18.587 9.631 ( 27.559 0.000 0.000) 27.559 10.142 ( 29.519 0.000 0.000) 29.519 10.317 ( 20.038 0.000 0.000) 20.038 11.864 ( 30.423 0.000 0.000) 30.423 12.916 ( -0.259 0.000 -0.000) 0.259 13.067 ( -31.003 0.000 0.000) 31.003 13.783 ( -11.962 0.000 0.000) 11.962 13.938 ( -7.215 0.000 0.000) 7.215 15.198 ( 6.510 0.000 0.000) 6.510 15.225 ( 13.572 0.000 -0.000) 13.572 15.791 ( -15.024 0.000 0.000) 15.024 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 20.018 0.000 0.000) 20.018 1.904 ( 11.039 0.000 0.000) 11.039 2.053 ( 4.295 0.000 0.000) 4.295 2.436 ( 7.830 0.000 0.000) 7.830 3.095 ( -2.118 0.000 0.000) 2.118 3.151 ( 5.140 0.000 0.000) 5.140 3.213 ( 0.564 0.000 0.000) 0.564 3.227 ( 1.094 0.000 0.000) 1.094 3.550 ( 10.042 0.000 0.000) 10.042 3.763 ( 9.661 0.000 0.000) 9.661 4.610 ( 17.013 0.000 0.000) 17.013 5.093 ( -5.164 0.000 0.000) 5.164 8.747 ( -27.091 0.000 0.000) 27.091 10.187 ( 27.130 0.000 0.000) 27.130 10.664 ( 14.772 0.000 0.000) 14.772 10.766 ( 32.205 0.000 0.000) 32.205 12.277 ( 11.825 0.000 0.000) 11.825 12.528 ( -22.275 0.000 0.000) 22.275 12.998 ( 8.718 0.000 0.000) 8.718 13.501 ( -16.148 0.000 0.000) 16.148 13.779 ( -8.486 0.000 0.000) 8.486 15.352 ( -2.811 0.000 0.000) 2.811 15.375 ( 9.898 0.000 -0.000) 9.898 15.503 ( -10.568 0.000 -0.000) 10.568 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 19.915 0.000 0.000) 19.915 2.079 ( 6.476 0.000 0.000) 6.476 2.120 ( 2.432 0.000 0.000) 2.432 2.518 ( 1.627 0.000 0.000) 1.627 3.056 ( -1.662 0.000 0.000) 1.662 3.136 ( -8.028 0.000 0.000) 8.028 3.198 ( -1.121 0.000 0.000) 1.121 3.240 ( 3.601 0.000 0.000) 3.601 3.698 ( 3.720 0.000 0.000) 3.720 4.012 ( 12.507 0.000 0.000) 12.507 4.901 ( 11.584 0.000 0.000) 11.584 5.072 ( 2.199 0.000 0.000) 2.199 8.208 ( -24.556 0.000 0.000) 24.556 10.676 ( 20.656 0.000 0.000) 20.656 10.912 ( 10.014 0.000 0.000) 10.014 11.404 ( 31.023 0.000 0.000) 31.023 12.174 ( -13.395 0.000 0.000) 13.395 12.409 ( 3.280 0.000 0.000) 3.280 13.139 ( -19.909 0.000 0.000) 19.909 13.214 ( 11.009 0.000 0.000) 11.009 13.612 ( -7.748 0.000 0.000) 7.748 15.135 ( -12.558 0.000 0.000) 12.558 15.412 ( -3.042 0.000 0.000) 3.042 15.556 ( 7.627 0.000 -0.000) 7.627 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 0.778 0.000 0.000) 0.778 2.165 ( 2.149 0.000 0.000) 2.149 2.382 ( 12.113 0.000 0.000) 12.113 2.534 ( 0.299 0.000 0.000) 0.299 2.959 ( -7.740 0.000 0.000) 7.740 3.032 ( -0.644 0.000 0.000) 0.644 3.182 ( -0.475 0.000 0.000) 0.475 3.290 ( 1.288 0.000 0.000) 1.288 3.727 ( 0.148 0.000 0.000) 0.148 4.196 ( 5.031 0.000 0.000) 5.031 5.060 ( 4.082 0.000 0.000) 4.082 5.125 ( 1.861 0.000 0.000) 1.861 7.847 ( -9.849 0.000 0.000) 9.849 10.972 ( 7.982 0.000 0.000) 7.982 11.055 ( 3.920 0.000 0.000) 3.920 11.962 ( 21.920 0.000 0.000) 21.920 11.990 ( -4.835 0.000 0.000) 4.835 12.448 ( 0.882 0.000 0.000) 0.882 12.735 ( -17.963 0.000 0.000) 17.963 13.382 ( 4.751 0.000 0.000) 4.751 13.494 ( -3.387 0.000 0.000) 3.387 14.946 ( -5.311 0.000 0.000) 5.311 15.358 ( -1.727 0.000 0.000) 1.727 15.663 ( 2.771 0.000 -0.000) 2.771 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 8.201 8.201 0.000) 11.598 1.025 ( -3.710 -3.710 0.000) 5.247 1.411 ( 26.283 26.283 0.000) 37.170 1.774 ( 6.489 6.489 0.000) 9.176 2.134 ( 15.728 15.728 0.000) 22.243 2.899 ( 2.737 2.737 0.000) 3.871 2.995 ( -4.944 -4.944 0.000) 6.992 3.131 ( 10.132 10.132 0.000) 14.329 3.374 ( 7.967 7.967 0.000) 11.267 3.438 ( 5.266 5.266 0.000) 7.447 4.362 ( -15.391 -15.391 0.000) 21.766 5.703 ( -7.605 -7.605 0.000) 10.755 8.656 ( 0.490 0.490 0.000) 0.693 9.051 ( -3.992 -3.992 0.000) 5.645 9.622 ( -2.241 -2.241 0.000) 3.169 9.778 ( 26.586 26.586 0.000) 37.599 10.420 ( 56.256 56.256 0.000) 79.557 13.002 ( -4.782 -4.782 0.000) 6.763 13.985 ( -7.640 -7.640 0.000) 10.804 14.010 ( -7.529 -7.529 0.000) 10.648 14.011 ( -9.707 -9.707 0.000) 13.728 14.678 ( 23.547 23.547 0.000) 33.300 15.368 ( -10.450 -10.450 0.000) 14.778 16.186 ( -5.538 -5.538 0.000) 7.832 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 7.374 2.326 0.000) 7.732 1.138 ( 20.581 -4.256 0.000) 21.017 1.921 ( 7.937 9.352 0.000) 12.266 1.934 ( 24.735 21.700 0.000) 32.905 2.528 ( 22.328 5.742 0.000) 23.054 2.936 ( -0.998 -6.196 0.000) 6.276 2.973 ( 4.607 3.029 0.000) 5.514 3.331 ( 8.314 5.436 0.000) 9.933 3.394 ( -0.249 14.483 0.000) 14.485 3.700 ( 12.229 -0.520 0.000) 12.240 4.099 ( -6.669 -2.855 0.000) 7.255 5.498 ( -12.193 -4.340 0.000) 12.942 8.854 ( 17.657 -17.822 0.000) 25.088 9.113 ( 8.649 -22.140 0.000) 23.769 9.536 ( -6.006 -3.152 0.000) 6.783 10.308 ( 24.845 25.125 0.000) 35.335 11.451 ( 43.223 33.727 0.000) 54.824 12.886 ( -6.063 -8.015 0.000) 10.050 13.606 ( -26.825 -8.272 0.000) 28.072 13.832 ( -9.893 -13.684 0.000) 16.886 13.865 ( -7.299 -13.767 0.000) 15.582 15.175 ( 23.286 25.911 0.000) 34.837 15.251 ( 0.468 6.526 -0.000) 6.543 16.027 ( -9.970 -3.108 0.000) 10.443 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 16.041 3.876 0.000) 16.503 1.544 ( 18.731 -5.043 0.000) 19.398 2.077 ( 7.254 11.646 0.000) 13.720 2.355 ( 16.319 15.862 0.000) 22.758 2.942 ( 1.149 -7.684 0.000) 7.769 2.965 ( 18.534 -0.470 0.000) 18.540 3.084 ( 7.372 3.073 0.000) 7.987 3.387 ( -0.984 11.094 0.000) 11.137 3.444 ( 3.443 3.160 0.000) 4.673 3.761 ( -0.204 5.327 0.000) 5.331 4.258 ( 17.426 0.706 0.000) 17.441 5.249 ( -11.750 -2.591 0.000) 12.032 9.163 ( -12.134 -7.665 0.000) 14.352 9.302 ( 25.886 -26.980 0.000) 37.390 9.547 ( 13.967 -31.040 0.000) 34.038 10.746 ( 18.953 17.230 0.000) 25.615 12.119 ( 23.613 20.559 0.000) 31.309 12.795 ( -1.787 -11.770 0.000) 11.904 13.048 ( -26.310 -1.394 0.000) 26.347 13.600 ( -13.346 -16.262 0.000) 21.037 13.710 ( -8.238 -16.885 0.000) 18.787 15.362 ( 9.177 14.409 0.000) 17.083 15.510 ( 7.484 17.364 -0.000) 18.908 15.822 ( -8.187 7.303 0.000) 10.971 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 19.690 3.635 0.000) 20.023 1.863 ( 12.955 -2.261 0.000) 13.151 2.203 ( 5.287 13.688 0.000) 14.673 2.572 ( 5.973 11.334 0.000) 12.811 2.960 ( 0.246 -7.178 0.000) 7.182 3.145 ( 3.850 0.334 0.000) 3.864 3.272 ( 4.096 2.891 0.000) 5.014 3.345 ( -2.549 6.870 0.000) 7.327 3.538 ( 7.787 -0.723 0.000) 7.821 3.871 ( 10.682 10.741 0.000) 15.149 4.617 ( 17.000 0.727 0.000) 17.015 5.068 ( -5.397 -2.432 0.000) 5.919 8.753 ( -25.413 0.413 0.000) 25.416 9.846 ( 27.473 -30.146 0.000) 40.787 9.932 ( 21.112 -44.529 0.000) 49.280 11.082 ( 15.227 4.075 0.000) 15.762 12.388 ( 4.724 5.279 0.000) 7.084 12.611 ( -16.969 8.041 0.000) 18.778 12.855 ( 6.153 -12.073 0.000) 13.551 13.300 ( -16.543 -17.488 0.000) 24.073 13.551 ( -6.737 -15.968 0.000) 17.331 15.412 ( -12.145 0.759 0.000) 12.169 15.571 ( 10.745 17.103 0.000) 20.199 15.788 ( 0.916 26.946 -0.000) 26.962 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 18.931 3.082 0.000) 19.180 2.061 ( 7.002 -0.411 -0.000) 7.014 2.288 ( 3.413 14.896 0.000) 15.282 2.640 ( 1.808 10.448 0.000) 10.604 2.951 ( -0.924 -6.100 0.000) 6.170 3.139 ( -5.286 0.859 0.000) 5.355 3.295 ( 1.410 4.486 0.000) 4.703 3.306 ( -1.288 6.638 0.000) 6.762 3.672 ( 3.913 -2.436 0.000) 4.609 4.112 ( 11.606 9.691 0.000) 15.120 4.907 ( 11.576 0.678 0.000) 11.596 5.041 ( 1.915 -3.079 0.000) 3.625 8.242 ( -23.464 3.127 0.000) 23.671 10.323 ( 16.745 -44.253 0.000) 47.316 10.359 ( 22.667 -28.814 0.000) 36.661 11.367 ( 13.185 -14.978 0.000) 19.954 12.370 ( -7.076 15.302 0.000) 16.858 12.430 ( 1.538 -4.377 0.000) 4.639 12.892 ( -4.331 -25.362 0.000) 25.729 12.947 ( -18.428 -14.806 0.000) 23.639 13.494 ( 1.497 -7.275 0.000) 7.428 15.171 ( -10.650 3.516 0.000) 11.215 15.762 ( 7.872 17.909 0.000) 19.563 15.775 ( -1.863 29.179 -0.000) 29.238 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 2.135 0.014 0.000) 2.135 2.306 ( 2.516 13.927 0.000) 14.153 2.408 ( 9.663 3.369 0.000) 10.233 2.663 ( 0.627 11.235 0.000) 11.253 2.935 ( -0.515 -5.772 0.000) 5.794 2.995 ( -6.595 3.439 0.000) 7.438 3.290 ( -0.412 6.900 0.000) 6.912 3.324 ( 0.940 3.190 0.000) 3.326 3.706 ( 0.353 -1.940 0.000) 1.972 4.283 ( 4.665 8.429 0.000) 9.634 5.066 ( 4.081 0.655 0.000) 4.133 5.091 ( 1.857 -3.351 0.000) 3.831 7.897 ( -9.462 4.602 0.000) 10.521 10.561 ( 6.351 -38.948 0.000) 39.463 10.696 ( 9.473 -25.198 0.000) 26.920 11.575 ( 6.167 -33.109 0.000) 33.678 12.350 ( 5.812 13.155 0.000) 14.381 12.480 ( 3.097 -1.898 0.000) 3.632 12.588 ( -16.406 -4.210 0.000) 16.937 12.745 ( -7.128 -42.891 0.000) 43.479 13.549 ( 2.227 -3.941 0.000) 4.526 15.018 ( -4.081 7.017 0.000) 8.118 15.738 ( -1.242 30.259 0.000) 30.284 15.871 ( 2.822 18.089 -0.000) 18.307 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 9.879 9.879 0.000) 13.971 1.216 ( 11.563 11.563 0.000) 16.353 2.137 ( 11.360 11.360 0.000) 16.066 2.363 ( 19.666 19.666 0.000) 27.812 2.704 ( 11.721 11.721 0.000) 16.576 2.850 ( -2.404 -2.404 0.000) 3.399 3.052 ( 4.659 4.659 0.000) 6.589 3.448 ( 5.350 5.350 0.000) 7.566 3.575 ( -0.368 -0.368 0.000) 0.521 3.799 ( 12.648 12.648 0.000) 17.888 4.069 ( 2.256 2.256 0.000) 3.190 5.366 ( -8.665 -8.665 0.000) 12.254 8.641 ( -1.806 -1.806 0.000) 2.554 8.785 ( -9.479 -9.479 0.000) 13.405 9.435 ( -7.639 -7.639 0.000) 10.803 10.720 ( 15.147 15.147 0.000) 21.421 12.105 ( 28.942 28.942 0.000) 40.930 12.676 ( -12.115 -12.115 0.000) 17.133 13.360 ( -15.882 -15.882 0.000) 22.461 13.515 ( -16.051 -16.051 0.000) 22.700 13.609 ( -11.665 -11.665 0.000) 16.497 15.438 ( 11.672 11.672 0.000) 16.507 15.617 ( 11.733 11.733 0.000) 16.593 15.998 ( 4.269 4.269 0.000) 6.037 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 15.857 10.014 0.000) 18.754 1.532 ( 18.007 4.719 0.000) 18.615 2.356 ( 10.194 15.045 0.000) 18.173 2.669 ( 9.732 12.792 0.000) 16.073 2.842 ( 1.941 -1.238 0.000) 2.302 2.974 ( 13.934 1.475 0.000) 14.012 3.155 ( 5.670 4.107 0.000) 7.002 3.513 ( -3.885 2.041 0.000) 4.388 3.523 ( 2.137 4.264 -0.000) 4.770 3.990 ( 7.107 16.704 0.000) 18.153 4.291 ( 17.592 2.993 0.000) 17.845 5.169 ( -10.224 -5.371 0.000) 11.549 8.739 ( 4.085 -27.684 0.000) 27.983 8.774 ( 14.055 -22.247 -0.000) 26.315 9.208 ( -15.080 -8.519 0.000) 17.320 10.909 ( 4.372 -0.401 0.000) 4.390 12.390 ( -10.768 -11.502 0.000) 15.756 12.608 ( 15.548 10.023 0.000) 18.498 13.028 ( -16.680 -1.978 0.000) 16.797 13.216 ( -13.325 -19.401 0.000) 23.537 13.396 ( -9.388 -13.971 0.000) 16.832 15.596 ( -7.857 -2.988 0.000) 8.406 15.696 ( 13.555 17.720 0.000) 22.311 16.206 ( 10.705 22.908 0.000) 25.285 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 18.783 8.943 0.000) 20.804 1.873 ( 14.937 3.949 0.000) 15.450 2.536 ( 7.713 18.202 0.000) 19.768 2.766 ( 2.312 2.994 0.000) 3.783 2.906 ( 2.553 5.602 0.000) 6.157 3.170 ( 4.406 1.525 0.000) 4.662 3.298 ( 7.669 -0.057 0.000) 7.670 3.451 ( -2.072 4.293 0.000) 4.767 3.555 ( 2.069 2.829 -0.000) 3.504 4.164 ( 10.300 17.436 0.000) 20.251 4.648 ( 16.813 2.700 0.000) 17.028 4.998 ( -5.930 -4.556 0.000) 7.478 8.736 ( -17.380 -4.171 0.000) 17.873 9.023 ( 9.579 -43.144 0.000) 44.195 9.158 ( 23.179 -35.064 0.000) 42.033 10.931 ( -1.486 -16.000 0.000) 16.068 12.144 ( -12.405 -27.141 0.000) 29.842 12.674 ( -18.699 -13.658 0.000) 23.156 12.792 ( 0.103 4.012 0.000) 4.013 13.019 ( -6.230 0.558 0.000) 6.255 13.278 ( -0.837 -11.639 0.000) 11.669 15.421 ( -8.540 0.929 0.000) 8.590 15.957 ( 12.029 19.801 0.000) 23.169 16.344 ( 3.291 25.582 0.000) 25.793 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 8.092 5.179 0.000) 9.608 2.165 ( 18.091 7.508 0.000) 19.587 2.659 ( 4.489 20.794 0.000) 21.273 2.812 ( 2.376 0.957 0.000) 2.562 2.927 ( 0.146 8.721 0.000) 8.722 3.180 ( -3.106 3.061 0.000) 4.361 3.383 ( 1.710 3.434 0.000) 3.837 3.424 ( -0.889 5.227 0.000) 5.302 3.621 ( 3.301 -1.769 0.000) 3.746 4.373 ( 9.602 15.539 0.000) 18.266 4.935 ( 11.423 2.325 0.000) 11.657 4.952 ( 0.966 -5.762 0.000) 5.842 8.306 ( -20.720 1.988 0.000) 20.815 9.356 ( 19.602 -50.073 0.000) 53.773 9.653 ( 24.919 -38.885 0.000) 46.184 10.852 ( -6.668 -32.467 0.000) 33.145 11.895 ( -12.622 -40.374 0.000) 42.301 12.317 ( -15.594 -22.544 0.000) 27.412 12.666 ( -9.216 -3.354 0.000) 9.807 12.941 ( -2.207 14.825 0.000) 14.988 13.327 ( 3.441 -10.370 0.000) 10.926 15.280 ( -5.246 7.423 0.000) 9.090 16.161 ( 8.020 19.999 0.000) 21.547 16.363 ( -0.614 26.998 -0.000) 27.005 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 2.329 5.792 0.000) 6.243 2.469 ( 10.356 5.661 0.000) 11.802 2.711 ( 0.604 22.422 0.000) 22.431 2.848 ( 0.910 -1.390 0.000) 1.661 2.930 ( 0.195 13.138 0.000) 13.140 3.084 ( -4.458 5.035 0.000) 6.725 3.404 ( 0.513 4.387 0.000) 4.417 3.412 ( -0.351 5.197 0.000) 5.208 3.659 ( 0.758 -2.301 0.000) 2.422 4.514 ( 3.866 14.010 0.000) 14.534 4.992 ( 1.721 -6.573 0.000) 6.795 5.092 ( 4.027 2.096 0.000) 4.539 7.999 ( -8.440 4.045 0.000) 9.359 9.712 ( 12.690 -43.327 0.000) 45.148 10.067 ( 13.266 -35.552 0.000) 37.946 10.685 ( -7.663 -52.128 0.000) 52.688 11.666 ( -8.140 -53.110 0.000) 53.730 12.097 ( -5.705 -23.002 0.000) 23.698 12.519 ( -4.215 -3.761 0.000) 5.650 12.916 ( -0.562 20.368 0.000) 20.375 13.375 ( 1.149 -12.975 0.000) 13.026 15.213 ( -1.560 11.954 0.000) 12.055 16.270 ( 2.781 19.760 0.000) 19.955 16.345 ( -0.702 27.871 -0.000) 27.880 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 14.770 14.770 0.000) 20.889 1.726 ( 13.744 13.744 0.000) 19.437 2.645 ( 13.359 13.359 0.000) 18.893 2.749 ( -0.148 -0.148 0.000) 0.210 2.965 ( 8.271 8.271 0.000) 11.697 3.037 ( 5.057 5.057 0.000) 7.151 3.247 ( 4.927 4.927 0.000) 6.967 3.527 ( 0.224 0.224 0.000) 0.317 3.595 ( 2.651 2.651 -0.000) 3.749 4.335 ( 13.563 13.563 0.000) 19.181 4.409 ( 11.878 11.878 0.000) 16.798 5.037 ( -7.605 -7.605 0.000) 10.755 8.301 ( -14.341 -14.341 0.000) 20.281 8.489 ( -5.554 -5.554 0.000) 7.854 8.995 ( -14.099 -14.099 0.000) 19.939 10.791 ( -9.463 -9.463 0.000) 13.383 11.990 ( -22.275 -22.275 0.000) 31.501 12.687 ( -25.386 -25.386 0.000) 35.902 12.861 ( 8.850 8.850 0.000) 12.516 13.120 ( 2.981 2.981 0.000) 4.215 13.142 ( -11.297 -11.297 0.000) 15.976 15.519 ( -3.804 -3.804 0.000) 5.380 16.038 ( 15.995 15.995 0.000) 22.621 16.578 ( 13.671 13.671 0.000) 19.334 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 17.205 13.185 0.000) 21.676 2.027 ( 14.855 11.194 0.000) 18.601 2.761 ( 1.606 -0.167 0.000) 1.615 2.883 ( 10.380 15.486 0.000) 18.643 3.080 ( 3.670 8.144 0.000) 8.933 3.164 ( 6.743 -1.581 0.000) 6.926 3.340 ( 4.205 4.912 0.000) 6.466 3.530 ( -0.083 3.540 0.000) 3.541 3.629 ( 0.894 3.824 -0.000) 3.927 4.526 ( 9.016 17.950 0.000) 20.087 4.733 ( 16.070 5.892 0.000) 17.116 4.889 ( -6.266 -6.167 0.000) 8.792 8.186 ( 2.318 -33.956 0.000) 34.035 8.552 ( 11.369 -23.498 0.000) 26.104 8.646 ( -19.387 -10.393 0.000) 21.997 10.571 ( -12.957 -17.590 0.000) 21.847 11.541 ( -22.570 -31.021 0.000) 38.363 12.166 ( -25.373 -31.062 0.000) 40.108 12.819 ( -11.898 -2.355 0.000) 12.129 13.049 ( 1.177 -12.020 0.000) 12.077 13.187 ( 3.147 9.750 0.000) 10.245 15.464 ( -1.460 3.486 0.000) 3.779 16.322 ( 12.162 16.202 0.000) 20.259 16.760 ( 5.098 15.783 0.000) 16.586 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 8.887 11.277 0.000) 14.358 2.355 ( 16.240 11.355 0.000) 19.816 2.809 ( 2.778 0.864 0.000) 2.910 3.052 ( 6.359 15.901 0.000) 17.125 3.138 ( 2.613 9.697 0.000) 10.043 3.251 ( 0.836 4.216 0.000) 4.298 3.419 ( 3.907 2.103 0.000) 4.437 3.520 ( -0.887 4.358 0.000) 4.448 3.639 ( 0.219 3.271 -0.000) 3.279 4.700 ( 7.758 16.418 0.000) 18.159 4.816 ( -0.818 -7.629 0.000) 7.673 5.007 ( 10.839 4.870 0.000) 11.883 8.171 ( -13.892 -25.999 0.000) 29.478 8.484 ( 14.383 -26.445 0.000) 30.103 8.905 ( 22.415 -33.693 0.000) 40.468 10.223 ( -23.033 -26.923 0.000) 35.431 11.084 ( -23.153 -38.991 0.000) 45.348 11.738 ( -15.920 -33.794 0.000) 37.356 12.560 ( -12.311 -7.557 0.000) 14.445 13.056 ( -0.588 -16.991 0.000) 17.002 13.238 ( 1.887 12.919 0.000) 13.056 15.457 ( 0.499 9.853 0.000) 9.866 16.519 ( 7.429 15.358 0.000) 17.061 16.811 ( 0.698 17.545 0.000) 17.559 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 2.551 11.635 0.000) 11.911 2.619 ( 8.389 9.450 0.000) 12.637 2.852 ( 1.155 2.088 0.000) 2.386 3.130 ( 1.271 10.335 0.000) 10.413 3.185 ( 1.624 11.399 -0.000) 11.514 3.219 ( -2.094 16.053 0.000) 16.189 3.483 ( 1.919 3.266 0.000) 3.788 3.501 ( -0.726 3.859 0.000) 3.926 3.639 ( -0.145 0.784 0.000) 0.798 4.814 ( 3.119 15.240 -0.000) 15.556 4.832 ( 1.186 -9.291 0.000) 9.367 5.155 ( 3.805 4.263 0.000) 5.715 7.926 ( -7.186 -16.261 0.000) 17.778 8.944 ( 26.837 -31.217 0.000) 41.167 9.344 ( 16.834 -35.153 0.000) 38.976 9.669 ( -29.327 -43.441 0.000) 52.414 10.659 ( -15.812 -45.888 0.000) 48.536 11.543 ( -4.303 -32.420 0.000) 32.704 12.376 ( -5.137 -10.214 0.000) 11.433 13.041 ( -0.544 -20.151 0.000) 20.158 13.262 ( 0.602 14.131 0.000) 14.144 15.470 ( 0.492 13.112 0.000) 13.121 16.618 ( 2.476 14.628 0.000) 14.836 16.811 ( -0.207 18.550 0.000) 18.551 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 13.996 13.996 0.000) 19.793 2.304 ( 15.502 15.502 0.000) 21.923 2.784 ( 2.436 2.436 0.000) 3.445 3.139 ( 10.268 10.268 0.000) 14.521 3.164 ( 2.338 2.338 0.000) 3.307 3.208 ( 4.998 4.998 0.000) 7.068 3.466 ( 6.841 6.841 0.000) 9.675 3.584 ( 1.606 1.606 0.000) 2.272 3.690 ( 2.118 2.118 -0.000) 2.995 4.759 ( -6.445 -6.445 0.000) 9.115 4.843 ( 11.410 11.410 0.000) 16.136 4.890 ( 11.187 11.187 0.000) 15.821 7.673 ( -16.864 -16.864 0.000) 23.849 8.270 ( -4.080 -4.080 0.000) 5.770 8.366 ( -16.114 -16.114 0.000) 22.789 10.261 ( -14.678 -14.678 0.000) 20.757 10.935 ( -29.358 -29.358 0.000) 41.518 11.513 ( -32.330 -32.330 0.000) 45.722 12.691 ( -11.716 -11.716 0.000) 16.569 12.801 ( -10.590 -10.590 0.000) 14.977 13.349 ( 6.354 6.354 0.000) 8.986 15.554 ( 5.164 5.164 0.000) 7.304 16.596 ( 11.147 11.147 0.000) 15.764 16.984 ( 7.179 7.179 0.000) 10.152 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 9.251 14.155 0.000) 16.910 2.612 ( 14.554 14.029 0.000) 20.215 2.853 ( 4.121 3.315 0.000) 5.289 3.207 ( 1.536 3.214 0.000) 3.562 3.297 ( 4.178 6.353 0.000) 7.603 3.350 ( 10.443 4.052 0.000) 11.201 3.582 ( 4.153 12.923 0.000) 13.574 3.592 ( -0.671 2.625 0.000) 2.710 3.710 ( -0.131 3.141 -0.000) 3.144 4.655 ( -3.385 -8.247 0.000) 8.915 5.006 ( 6.517 13.671 0.000) 15.145 5.124 ( 9.767 6.531 0.000) 11.750 7.467 ( -6.440 -33.108 0.000) 33.728 8.129 ( -3.339 -17.906 0.000) 18.214 8.379 ( 13.770 -17.622 0.000) 22.364 9.862 ( -27.850 -9.544 0.000) 29.440 10.367 ( -27.430 -32.328 0.000) 42.397 10.992 ( -17.042 -39.921 0.000) 43.406 12.381 ( -16.095 -9.763 0.000) 18.825 12.656 ( -5.215 -22.372 0.000) 22.971 13.444 ( 3.258 7.821 0.000) 8.473 15.654 ( 4.370 9.290 0.000) 10.267 16.770 ( 6.294 9.791 0.000) 11.639 17.072 ( 2.195 8.987 0.000) 9.252 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( 2.614 14.295 0.000) 14.532 2.844 ( 7.222 12.899 0.000) 14.784 2.922 ( 2.040 4.532 0.000) 4.970 3.212 ( -0.616 3.644 0.000) 3.696 3.372 ( 2.652 7.221 0.000) 7.692 3.528 ( 6.219 2.798 0.000) 6.819 3.568 ( -1.247 2.767 0.000) 3.035 3.625 ( 0.531 16.778 -0.000) 16.787 3.687 ( -1.866 4.444 -0.000) 4.820 4.627 ( -0.011 -10.874 0.000) 10.874 5.101 ( 2.602 13.008 0.000) 13.266 5.257 ( 3.418 5.691 0.000) 6.638 7.349 ( -4.196 -35.522 0.000) 35.769 8.306 ( 16.993 -34.217 0.000) 38.205 8.718 ( 15.131 -26.404 0.000) 30.432 9.222 ( -29.409 -2.866 0.000) 29.549 9.879 ( -17.966 -31.333 0.000) 36.118 10.813 ( -3.119 -39.748 0.000) 39.870 12.134 ( -7.002 -13.196 0.000) 14.939 12.583 ( -1.887 -24.985 0.000) 25.056 13.485 ( 0.976 8.381 0.000) 8.438 15.716 ( 1.676 11.071 0.000) 11.197 16.852 ( 2.008 8.892 0.000) 9.116 17.093 ( 0.332 10.014 0.000) 10.020 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( 10.297 10.297 0.000) 14.563 2.897 ( 13.732 13.732 0.000) 19.420 2.932 ( 4.439 4.439 0.000) 6.277 3.289 ( 4.289 4.289 0.000) 6.065 3.404 ( 4.608 4.608 0.000) 6.517 3.431 ( 5.296 5.296 0.000) 7.489 3.621 ( 0.271 0.271 0.000) 0.383 3.746 ( 0.328 0.328 -0.000) 0.464 3.822 ( 9.787 9.787 0.000) 13.841 4.501 ( -6.667 -6.667 0.000) 9.429 5.225 ( 7.546 7.546 0.000) 10.672 5.259 ( 6.998 6.998 0.000) 9.897 6.945 ( -19.234 -19.234 0.000) 27.201 7.812 ( -10.762 -10.762 0.000) 15.220 8.214 ( 0.391 0.391 0.000) 0.553 9.711 ( -12.110 -12.110 0.000) 17.126 9.798 ( -24.317 -24.317 0.000) 34.390 10.243 ( -28.677 -28.677 0.000) 40.555 12.186 ( -13.272 -13.272 0.000) 18.769 12.215 ( -15.937 -15.937 0.000) 22.538 13.559 ( 3.905 3.905 0.000) 5.523 15.813 ( 6.390 6.390 0.000) 9.037 16.917 ( 5.138 5.138 0.000) 7.266 17.191 ( 3.512 3.512 0.000) 4.966 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( 2.563 11.364 0.000) 11.649 3.016 ( 2.833 4.386 0.000) 5.221 3.118 ( 6.850 13.707 0.000) 15.323 3.333 ( 0.381 8.495 0.000) 8.503 3.481 ( 2.701 4.031 0.000) 4.852 3.567 ( 6.558 1.509 0.000) 6.730 3.609 ( -0.969 1.390 0.000) 1.694 3.716 ( -3.017 0.717 -0.000) 3.101 3.956 ( 3.338 12.941 0.000) 13.365 4.411 ( -2.074 -10.327 0.000) 10.533 5.320 ( 2.396 8.639 0.000) 8.965 5.368 ( 2.994 5.007 0.000) 5.834 6.685 ( -6.716 -28.496 0.000) 29.277 7.740 ( 1.532 -19.894 0.000) 19.953 8.311 ( 5.722 -14.322 0.000) 15.422 9.287 ( -19.045 5.477 0.000) 19.817 9.422 ( -11.579 -14.503 0.000) 18.559 10.008 ( -1.854 -38.626 0.000) 38.670 11.881 ( -9.103 -11.228 0.000) 14.454 12.082 ( -3.164 -23.597 0.000) 23.808 13.608 ( 1.152 4.159 0.000) 4.315 15.901 ( 2.256 7.202 0.000) 7.547 16.983 ( 1.564 4.430 -0.000) 4.698 17.231 ( 0.808 4.269 0.000) 4.345 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.20e-05 0.00e+00 0.00e+00 5.83e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.072 ( 3.522 3.522 0.000) 4.981 3.083 ( 2.358 2.358 0.000) 3.335 3.345 ( 7.268 7.268 0.000) 10.278 3.501 ( 5.758 5.758 0.000) 8.144 3.538 ( 1.586 1.586 -0.000) 2.243 3.602 ( 2.775 2.775 0.000) 3.924 3.624 ( 0.219 0.219 0.000) 0.309 3.693 ( -3.051 -3.051 -0.000) 4.315 4.139 ( 4.830 4.830 0.000) 6.831 4.245 ( -5.037 -5.037 0.000) 7.123 5.437 ( 2.839 2.839 0.000) 4.015 5.443 ( 2.266 2.266 0.000) 3.204 6.277 ( -10.953 -10.953 0.000) 15.489 7.517 ( -3.913 -3.913 0.000) 5.533 8.129 ( -4.290 -4.290 0.000) 6.067 9.264 ( -2.786 -2.786 0.000) 3.940 9.354 ( -4.926 -4.926 0.000) 6.967 9.415 ( -11.015 -11.015 0.000) 15.578 11.715 ( -7.263 -7.263 0.000) 10.272 11.722 ( -7.756 -7.756 0.000) 10.968 13.660 ( 1.222 1.222 0.000) 1.728 15.999 ( 2.483 2.483 0.000) 3.511 17.038 ( 1.298 1.298 -0.000) 1.836 17.281 ( 1.086 1.086 0.000) 1.535 =================== 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 1593.117 1593.117 620.755 0.000 -0.000 0.000 3/24336 20.0 684.650 684.650 127.626 0.000 -0.000 0.000 3/24336 30.0 291.215 291.215 33.665 0.000 -0.000 0.000 3/24336 40.0 170.006 170.006 16.259 0.000 -0.000 0.000 3/24336 50.0 117.451 117.451 10.502 0.000 -0.000 0.000 3/24336 60.0 88.746 88.746 7.765 0.000 -0.000 0.000 3/24336 70.0 70.650 70.650 6.162 0.000 -0.000 0.000 3/24336 80.0 58.194 58.194 5.100 0.000 -0.000 0.000 3/24336 90.0 49.135 49.135 4.343 0.000 -0.000 0.000 3/24336 100.0 42.303 42.303 3.776 0.000 -0.000 0.000 3/24336 110.0 37.010 37.010 3.337 0.000 -0.000 0.000 3/24336 120.0 32.819 32.819 2.989 0.000 -0.000 0.000 3/24336 130.0 29.441 29.441 2.707 0.000 -0.000 0.000 3/24336 140.0 26.673 26.673 2.475 0.000 -0.000 0.000 3/24336 150.0 24.372 24.372 2.281 0.000 -0.000 0.000 3/24336 160.0 22.434 22.434 2.116 0.000 -0.000 0.000 3/24336 170.0 20.783 20.783 1.974 0.000 -0.000 0.000 3/24336 180.0 19.361 19.361 1.852 0.000 -0.000 0.000 3/24336 190.0 18.124 18.124 1.744 0.000 -0.000 0.000 3/24336 200.0 17.040 17.040 1.649 0.000 -0.000 0.000 3/24336 210.0 16.081 16.081 1.565 0.000 -0.000 0.000 3/24336 220.0 15.228 15.228 1.489 0.000 -0.000 0.000 3/24336 230.0 14.464 14.464 1.421 0.000 -0.000 0.000 3/24336 240.0 13.775 13.775 1.359 0.000 -0.000 0.000 3/24336 250.0 13.151 13.151 1.303 0.000 -0.000 0.000 3/24336 260.0 12.583 12.583 1.251 0.000 -0.000 0.000 3/24336 270.0 12.064 12.064 1.204 0.000 -0.000 0.000 3/24336 280.0 11.587 11.587 1.160 0.000 -0.000 0.000 3/24336 290.0 11.148 11.148 1.119 0.000 -0.000 0.000 3/24336 300.0 10.742 10.742 1.081 0.000 -0.000 0.000 3/24336 310.0 10.366 10.366 1.046 0.000 -0.000 0.000 3/24336 320.0 10.016 10.016 1.013 0.000 -0.000 0.000 3/24336 330.0 9.689 9.689 0.983 0.000 -0.000 0.000 3/24336 340.0 9.384 9.384 0.954 0.000 -0.000 0.000 3/24336 350.0 9.098 9.098 0.926 0.000 -0.000 0.000 3/24336 360.0 8.830 8.830 0.901 0.000 -0.000 0.000 3/24336 370.0 8.577 8.577 0.877 0.000 -0.000 0.000 3/24336 380.0 8.339 8.339 0.854 0.000 -0.000 0.000 3/24336 390.0 8.113 8.113 0.832 0.000 -0.000 0.000 3/24336 400.0 7.900 7.900 0.811 0.000 -0.000 0.000 3/24336 410.0 7.699 7.699 0.792 0.000 -0.000 0.000 3/24336 420.0 7.507 7.507 0.773 0.000 -0.000 0.000 3/24336 430.0 7.325 7.325 0.755 0.000 -0.000 0.000 3/24336 440.0 7.152 7.152 0.738 0.000 -0.000 0.000 3/24336 450.0 6.987 6.987 0.722 0.000 -0.000 0.000 3/24336 460.0 6.830 6.830 0.707 0.000 -0.000 0.000 3/24336 470.0 6.679 6.679 0.692 0.000 -0.000 0.000 3/24336 480.0 6.536 6.536 0.678 0.000 -0.000 0.000 3/24336 490.0 6.398 6.398 0.664 0.000 -0.000 0.000 3/24336 500.0 6.266 6.266 0.651 0.000 -0.000 0.000 3/24336 510.0 6.140 6.140 0.638 0.000 -0.000 0.000 3/24336 520.0 6.019 6.019 0.626 0.000 -0.000 0.000 3/24336 530.0 5.902 5.902 0.615 0.000 -0.000 0.000 3/24336 540.0 5.790 5.790 0.603 0.000 -0.000 0.000 3/24336 550.0 5.682 5.682 0.593 0.000 -0.000 0.000 3/24336 560.0 5.578 5.578 0.582 0.000 -0.000 0.000 3/24336 570.0 5.478 5.478 0.572 0.000 -0.000 0.000 3/24336 580.0 5.382 5.382 0.562 0.000 -0.000 0.000 3/24336 590.0 5.289 5.289 0.553 0.000 -0.000 0.000 3/24336 600.0 5.199 5.199 0.544 0.000 -0.000 0.000 3/24336 610.0 5.112 5.112 0.535 0.000 -0.000 0.000 3/24336 620.0 5.028 5.028 0.527 0.000 -0.000 0.000 3/24336 630.0 4.947 4.947 0.518 0.000 -0.000 0.000 3/24336 640.0 4.869 4.869 0.510 0.000 -0.000 0.000 3/24336 650.0 4.793 4.793 0.503 0.000 -0.000 0.000 3/24336 660.0 4.719 4.719 0.495 0.000 -0.000 0.000 3/24336 670.0 4.647 4.647 0.488 0.000 -0.000 0.000 3/24336 680.0 4.578 4.578 0.481 0.000 -0.000 0.000 3/24336 690.0 4.511 4.511 0.474 0.000 -0.000 0.000 3/24336 700.0 4.446 4.446 0.467 0.000 -0.000 0.000 3/24336 710.0 4.382 4.382 0.461 0.000 -0.000 0.000 3/24336 720.0 4.321 4.321 0.455 0.000 -0.000 0.000 3/24336 730.0 4.261 4.261 0.448 0.000 -0.000 0.000 3/24336 740.0 4.203 4.203 0.442 0.000 -0.000 0.000 3/24336 750.0 4.146 4.146 0.437 0.000 -0.000 0.000 3/24336 760.0 4.091 4.091 0.431 0.000 -0.000 0.000 3/24336 770.0 4.037 4.037 0.426 0.000 -0.000 0.000 3/24336 780.0 3.985 3.985 0.420 0.000 -0.000 0.000 3/24336 790.0 3.934 3.934 0.415 0.000 -0.000 0.000 3/24336 800.0 3.884 3.884 0.410 0.000 -0.000 0.000 3/24336 810.0 3.836 3.836 0.405 0.000 -0.000 0.000 3/24336 820.0 3.789 3.789 0.400 0.000 -0.000 0.000 3/24336 830.0 3.743 3.743 0.395 0.000 -0.000 0.000 3/24336 840.0 3.698 3.698 0.391 0.000 -0.000 0.000 3/24336 850.0 3.654 3.654 0.386 0.000 -0.000 0.000 3/24336 860.0 3.611 3.611 0.382 0.000 -0.000 0.000 3/24336 870.0 3.569 3.569 0.377 0.000 -0.000 0.000 3/24336 880.0 3.529 3.529 0.373 0.000 -0.000 0.000 3/24336 890.0 3.489 3.489 0.369 0.000 -0.000 0.000 3/24336 900.0 3.450 3.450 0.365 0.000 -0.000 0.000 3/24336 910.0 3.412 3.412 0.361 0.000 -0.000 0.000 3/24336 920.0 3.374 3.374 0.357 0.000 -0.000 0.000 3/24336 930.0 3.338 3.338 0.353 0.000 -0.000 0.000 3/24336 940.0 3.302 3.302 0.350 0.000 -0.000 0.000 3/24336 950.0 3.267 3.267 0.346 0.000 -0.000 0.000 3/24336 960.0 3.233 3.233 0.342 0.000 -0.000 0.000 3/24336 970.0 3.199 3.199 0.339 0.000 -0.000 0.000 3/24336 980.0 3.167 3.167 0.335 0.000 -0.000 0.000 3/24336 990.0 3.135 3.135 0.332 0.000 -0.000 0.000 3/24336 1000.0 3.103 3.103 0.329 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 10:52:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|