----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:46:48]------------------------- 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 3.837592500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.837592500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.815984560000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84633026310900 15.999 2 O 0.50000000000000 0.00000000000000 0.15366973689100 15.999 3 O 0.00000000000000 0.50000000000000 0.15366973689100 15.999 4 O 0.00000000000000 0.50000000000000 0.84633026310900 15.999 *5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 *6 Bi 0.50000000000000 0.50000000000000 0.71810496795929 208.980 7 Bi 0.50000000000000 0.50000000000000 0.28189503204071 208.980 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.837592500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.837592500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.815984560000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.84633026310900 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.15366973689100 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.15366973689100 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.84633026310900 15.999 > 4 *5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 5 *6 Bi 0.50000000000000 0.50000000000000 0.71810496795929 208.980 > 6 7 Bi 0.50000000000000 0.50000000000000 0.28189503204071 208.980 > 7 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.512777500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.512777500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.631969120000001 Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.42316513155450 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42316513155450 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42316513155450 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42316513155450 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42316513155450 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42316513155450 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42316513155450 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42316513155450 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42316513155450 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92316513155450 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92316513155450 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92316513155450 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92316513155450 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92316513155450 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92316513155450 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92316513155450 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92316513155450 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92316513155450 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07683486844550 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.07683486844550 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.07683486844550 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.07683486844550 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.07683486844550 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.07683486844550 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.07683486844550 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.07683486844550 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.07683486844550 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.57683486844550 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.57683486844550 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.57683486844550 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.57683486844550 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.57683486844550 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.57683486844550 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.57683486844550 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.57683486844550 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.57683486844550 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.07683486844550 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.07683486844550 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.07683486844550 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.07683486844550 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.07683486844550 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.07683486844550 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.07683486844550 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.07683486844550 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.07683486844550 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.57683486844550 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.57683486844550 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.57683486844550 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.57683486844550 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.57683486844550 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.57683486844550 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.57683486844550 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.57683486844550 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.57683486844550 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.42316513155450 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.42316513155450 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.42316513155450 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.42316513155450 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.42316513155450 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.42316513155450 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.42316513155450 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.42316513155450 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.42316513155450 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.92316513155450 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.92316513155450 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.92316513155450 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.92316513155450 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.92316513155450 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.92316513155450 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.92316513155450 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.92316513155450 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.92316513155450 15.999 > 4 *73 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 5 74 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 5 75 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 5 76 Ho 0.00000000000000 0.33333333333333 0.00000000000000 164.930 > 5 77 Ho 0.33333333333333 0.33333333333333 0.00000000000000 164.930 > 5 78 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 5 79 Ho 0.00000000000000 0.66666666666667 0.00000000000000 164.930 > 5 80 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 5 81 Ho 0.66666666666667 0.66666666666667 0.00000000000000 164.930 > 5 82 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 5 83 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 5 84 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 5 85 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 5 86 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 5 87 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 5 88 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 5 89 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 5 90 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 5 *91 Bi 0.16666666666667 0.16666666666667 0.35905248397964 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.35905248397964 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.35905248397964 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.35905248397964 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.35905248397964 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.35905248397964 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.35905248397964 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.35905248397964 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.35905248397964 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.85905248397964 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.85905248397964 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.85905248397964 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.85905248397964 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.85905248397964 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.85905248397964 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.85905248397964 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.85905248397964 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.85905248397964 208.980 > 6 109 Bi 0.16666666666667 0.16666666666667 0.14094751602036 208.980 > 7 110 Bi 0.50000000000000 0.16666666666667 0.14094751602036 208.980 > 7 111 Bi 0.83333333333333 0.16666666666667 0.14094751602036 208.980 > 7 112 Bi 0.16666666666667 0.50000000000000 0.14094751602036 208.980 > 7 113 Bi 0.50000000000000 0.50000000000000 0.14094751602036 208.980 > 7 114 Bi 0.83333333333333 0.50000000000000 0.14094751602036 208.980 > 7 115 Bi 0.16666666666667 0.83333333333333 0.14094751602036 208.980 > 7 116 Bi 0.50000000000000 0.83333333333333 0.14094751602036 208.980 > 7 117 Bi 0.83333333333333 0.83333333333333 0.14094751602036 208.980 > 7 118 Bi 0.16666666666667 0.16666666666667 0.64094751602036 208.980 > 7 119 Bi 0.50000000000000 0.16666666666667 0.64094751602036 208.980 > 7 120 Bi 0.83333333333333 0.16666666666667 0.64094751602036 208.980 > 7 121 Bi 0.16666666666667 0.50000000000000 0.64094751602036 208.980 > 7 122 Bi 0.50000000000000 0.50000000000000 0.64094751602036 208.980 > 7 123 Bi 0.83333333333333 0.50000000000000 0.64094751602036 208.980 > 7 124 Bi 0.16666666666667 0.83333333333333 0.64094751602036 208.980 > 7 125 Bi 0.50000000000000 0.83333333333333 0.64094751602036 208.980 > 7 126 Bi 0.83333333333333 0.83333333333333 0.64094751602036 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 ---------------------------- 6.0274785 0.0000000 0.0000000 0.0000000 6.0274785 0.0000000 0.0000000 0.0000000 5.6045083 -------------------------- Born effective charges -------------------------- 1 O -2.1320452 0.0000000 0.0000000 0.0000000 -3.7317114 0.0000000 0.0000000 0.0000000 -2.1666456 2 O -2.1320452 0.0000000 0.0000000 0.0000000 -3.7317114 0.0000000 0.0000000 0.0000000 -2.1666456 3 O -3.7317114 0.0000000 0.0000000 0.0000000 -2.1320452 0.0000000 0.0000000 0.0000000 -2.1666456 4 O -3.7317114 0.0000000 0.0000000 0.0000000 -2.1320452 0.0000000 0.0000000 0.0000000 -2.1666456 5 Ho 3.7062282 0.0000000 0.0000000 0.0000000 3.7062282 0.0000000 0.0000000 0.0000000 5.2901645 6 Bi 4.9957378 0.0000000 0.0000000 0.0000000 4.9957378 0.0000000 0.0000000 0.0000000 2.5690132 7 Bi 4.9957378 0.0000000 0.0000000 0.0000000 4.9957378 0.0000000 0.0000000 0.0000000 2.5690132 8 Cl -1.9701905 0.0000000 0.0000000 0.0000000 -1.9701905 0.0000000 0.0000000 0.0000000 -1.7616085 ---------------------------------------------------------------------------- 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): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.396 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.490 --------------------------------- 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): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), 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 10:46:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:46:56]------------------------- 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 3.837592500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.837592500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.815984560000000 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84633026310900 15.999 2 O 0.50000000000000 0.00000000000000 0.15366973689100 15.999 3 O 0.00000000000000 0.50000000000000 0.15366973689100 15.999 4 O 0.00000000000000 0.50000000000000 0.84633026310900 15.999 5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 6 Bi 0.50000000000000 0.50000000000000 0.71810496795929 208.980 7 Bi 0.50000000000000 0.50000000000000 0.28189503204071 208.980 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.512777500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.512777500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.631969120000001 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42316513155450 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42316513155450 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42316513155450 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42316513155450 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42316513155450 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42316513155450 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42316513155450 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42316513155450 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42316513155450 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92316513155450 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92316513155450 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92316513155450 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92316513155450 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92316513155450 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92316513155450 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92316513155450 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92316513155450 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92316513155450 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07683486844550 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.07683486844550 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.07683486844550 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.07683486844550 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.07683486844550 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.07683486844550 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.07683486844550 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.07683486844550 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.07683486844550 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.57683486844550 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.57683486844550 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.57683486844550 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.57683486844550 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.57683486844550 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.57683486844550 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.57683486844550 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.57683486844550 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.57683486844550 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07683486844550 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07683486844550 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07683486844550 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07683486844550 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07683486844550 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07683486844550 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07683486844550 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07683486844550 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07683486844550 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57683486844550 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57683486844550 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57683486844550 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57683486844550 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57683486844550 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57683486844550 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57683486844550 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57683486844550 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57683486844550 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42316513155450 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42316513155450 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42316513155450 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42316513155450 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42316513155450 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42316513155450 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42316513155450 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42316513155450 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42316513155450 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92316513155450 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92316513155450 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92316513155450 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92316513155450 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92316513155450 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92316513155450 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92316513155450 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92316513155450 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92316513155450 15.999 > 55 73 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 73 74 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 73 75 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 73 76 Ho 0.00000000000000 0.33333333333333 0.00000000000000 164.930 > 73 77 Ho 0.33333333333333 0.33333333333333 0.00000000000000 164.930 > 73 78 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 73 79 Ho 0.00000000000000 0.66666666666667 0.00000000000000 164.930 > 73 80 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 73 81 Ho 0.66666666666667 0.66666666666667 0.00000000000000 164.930 > 73 82 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 73 83 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 73 84 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 73 85 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 73 86 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 73 87 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 73 88 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 73 89 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 73 90 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 73 91 Bi 0.16666666666667 0.16666666666667 0.35905248397964 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.35905248397964 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.35905248397964 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.35905248397964 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.35905248397964 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.35905248397964 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.35905248397964 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.35905248397964 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.35905248397964 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.85905248397964 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.85905248397964 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.85905248397964 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.85905248397964 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.85905248397964 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.85905248397964 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.85905248397964 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.85905248397964 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.85905248397964 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.14094751602036 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.14094751602036 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.14094751602036 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.14094751602036 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.14094751602036 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.14094751602036 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.14094751602036 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.14094751602036 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.14094751602036 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.64094751602036 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.64094751602036 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.64094751602036 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.64094751602036 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.64094751602036 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.64094751602036 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.64094751602036 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.64094751602036 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.64094751602036 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 ---------------------------- 6.0274785 0.0000000 0.0000000 0.0000000 6.0274785 0.0000000 0.0000000 0.0000000 5.6045083 -------------------------- Born effective charges -------------------------- 1 O -2.1320452 0.0000000 0.0000000 0.0000000 -3.7317114 0.0000000 0.0000000 0.0000000 -2.1666456 2 O -2.1320452 0.0000000 0.0000000 0.0000000 -3.7317114 0.0000000 0.0000000 0.0000000 -2.1666456 3 O -3.7317114 0.0000000 0.0000000 0.0000000 -2.1320452 0.0000000 0.0000000 0.0000000 -2.1666456 4 O -3.7317114 0.0000000 0.0000000 0.0000000 -2.1320452 0.0000000 0.0000000 0.0000000 -2.1666456 5 Ho 3.7062282 0.0000000 0.0000000 0.0000000 3.7062282 0.0000000 0.0000000 0.0000000 5.2901645 6 Bi 4.9957378 0.0000000 0.0000000 0.0000000 4.9957378 0.0000000 0.0000000 0.0000000 2.5690132 7 Bi 4.9957378 0.0000000 0.0000000 0.0000000 4.9957378 0.0000000 0.0000000 0.0000000 2.5690132 8 Cl -1.9701905 0.0000000 0.0000000 0.0000000 -1.9701905 0.0000000 0.0000000 0.0000000 -1.7616085 ---------------------------------------------------------------------------- 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:47:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:47:06]------------------------- 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 3.837592500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.837592500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.815984560000000 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.84633026310900 15.999 2 O 0.50000000000000 0.00000000000000 0.15366973689100 15.999 3 O 0.00000000000000 0.50000000000000 0.15366973689100 15.999 4 O 0.00000000000000 0.50000000000000 0.84633026310900 15.999 5 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 6 Bi 0.50000000000000 0.50000000000000 0.71810496795929 208.980 7 Bi 0.50000000000000 0.50000000000000 0.28189503204071 208.980 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.512777500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.512777500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.631969120000001 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.42316513155450 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.42316513155450 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.42316513155450 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.42316513155450 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.42316513155450 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.42316513155450 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.42316513155450 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.42316513155450 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.42316513155450 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.92316513155450 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.92316513155450 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.92316513155450 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.92316513155450 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.92316513155450 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.92316513155450 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.92316513155450 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.92316513155450 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.92316513155450 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.07683486844550 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.07683486844550 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.07683486844550 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.07683486844550 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.07683486844550 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.07683486844550 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.07683486844550 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.07683486844550 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.07683486844550 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.57683486844550 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.57683486844550 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.57683486844550 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.57683486844550 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.57683486844550 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.57683486844550 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.57683486844550 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.57683486844550 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.57683486844550 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.07683486844550 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07683486844550 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07683486844550 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07683486844550 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07683486844550 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07683486844550 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07683486844550 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07683486844550 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07683486844550 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57683486844550 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57683486844550 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57683486844550 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57683486844550 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57683486844550 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57683486844550 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57683486844550 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57683486844550 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57683486844550 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.42316513155450 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.42316513155450 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.42316513155450 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.42316513155450 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.42316513155450 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.42316513155450 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.42316513155450 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.42316513155450 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.42316513155450 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.92316513155450 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.92316513155450 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.92316513155450 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.92316513155450 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.92316513155450 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.92316513155450 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.92316513155450 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.92316513155450 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.92316513155450 15.999 > 55 73 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 73 74 Ho 0.33333333333333 0.00000000000000 0.00000000000000 164.930 > 73 75 Ho 0.66666666666667 0.00000000000000 0.00000000000000 164.930 > 73 76 Ho 0.00000000000000 0.33333333333333 0.00000000000000 164.930 > 73 77 Ho 0.33333333333333 0.33333333333333 0.00000000000000 164.930 > 73 78 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 73 79 Ho 0.00000000000000 0.66666666666667 0.00000000000000 164.930 > 73 80 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 73 81 Ho 0.66666666666667 0.66666666666667 0.00000000000000 164.930 > 73 82 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 73 83 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 73 84 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 73 85 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 73 86 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 73 87 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 73 88 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 73 89 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 73 90 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 73 91 Bi 0.16666666666667 0.16666666666667 0.35905248397964 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.35905248397964 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.35905248397964 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.35905248397964 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.35905248397964 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.35905248397964 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.35905248397964 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.35905248397964 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.35905248397964 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.85905248397964 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.85905248397964 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.85905248397964 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.85905248397964 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.85905248397964 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.85905248397964 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.85905248397964 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.85905248397964 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.85905248397964 208.980 > 91 109 Bi 0.16666666666667 0.16666666666667 0.14094751602036 208.980 > 109 110 Bi 0.50000000000000 0.16666666666667 0.14094751602036 208.980 > 109 111 Bi 0.83333333333333 0.16666666666667 0.14094751602036 208.980 > 109 112 Bi 0.16666666666667 0.50000000000000 0.14094751602036 208.980 > 109 113 Bi 0.50000000000000 0.50000000000000 0.14094751602036 208.980 > 109 114 Bi 0.83333333333333 0.50000000000000 0.14094751602036 208.980 > 109 115 Bi 0.16666666666667 0.83333333333333 0.14094751602036 208.980 > 109 116 Bi 0.50000000000000 0.83333333333333 0.14094751602036 208.980 > 109 117 Bi 0.83333333333333 0.83333333333333 0.14094751602036 208.980 > 109 118 Bi 0.16666666666667 0.16666666666667 0.64094751602036 208.980 > 109 119 Bi 0.50000000000000 0.16666666666667 0.64094751602036 208.980 > 109 120 Bi 0.83333333333333 0.16666666666667 0.64094751602036 208.980 > 109 121 Bi 0.16666666666667 0.50000000000000 0.64094751602036 208.980 > 109 122 Bi 0.50000000000000 0.50000000000000 0.64094751602036 208.980 > 109 123 Bi 0.83333333333333 0.50000000000000 0.64094751602036 208.980 > 109 124 Bi 0.16666666666667 0.83333333333333 0.64094751602036 208.980 > 109 125 Bi 0.50000000000000 0.83333333333333 0.64094751602036 208.980 > 109 126 Bi 0.83333333333333 0.83333333333333 0.64094751602036 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 ---------------------------- 6.0274785 0.0000000 0.0000000 0.0000000 6.0274785 0.0000000 0.0000000 0.0000000 5.6045083 -------------------------- Born effective charges -------------------------- 1 O -2.1320452 0.0000000 0.0000000 0.0000000 -3.7317114 0.0000000 0.0000000 0.0000000 -2.1666456 2 O -2.1320452 0.0000000 0.0000000 0.0000000 -3.7317114 0.0000000 0.0000000 0.0000000 -2.1666456 3 O -3.7317114 0.0000000 0.0000000 0.0000000 -2.1320452 0.0000000 0.0000000 0.0000000 -2.1666456 4 O -3.7317114 0.0000000 0.0000000 0.0000000 -2.1320452 0.0000000 0.0000000 0.0000000 -2.1666456 5 Ho 3.7062282 0.0000000 0.0000000 0.0000000 3.7062282 0.0000000 0.0000000 0.0000000 5.2901645 6 Bi 4.9957378 0.0000000 0.0000000 0.0000000 4.9957378 0.0000000 0.0000000 0.0000000 2.5690132 7 Bi 4.9957378 0.0000000 0.0000000 0.0000000 4.9957378 0.0000000 0.0000000 0.0000000 2.5690132 8 Cl -1.9701905 0.0000000 0.0000000 0.0000000 -1.9701905 0.0000000 0.0000000 0.0000000 -1.7616085 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 0.00e+00 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 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 8.620 ( 0.000 0.000 0.000) 0.000 8.620 ( 0.000 0.000 0.000) 0.000 9.111 ( 0.000 0.000 0.000) 0.000 9.111 ( 0.000 0.000 0.000) 0.000 9.646 ( 0.000 0.000 0.000) 0.000 12.716 ( 0.000 0.000 0.000) 0.000 13.201 ( 0.000 0.000 0.000) 0.000 14.212 ( 0.000 0.000 0.000) 0.000 14.212 ( 0.000 0.000 0.000) 0.000 14.270 ( 0.000 0.000 0.000) 0.000 14.270 ( 0.000 0.000 0.000) 0.000 16.437 ( 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 0.00e+00 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| 0.297 ( 16.695 0.000 0.000) 16.695 0.627 ( 29.918 0.000 0.000) 29.918 0.908 ( 44.186 0.000 0.000) 44.186 1.784 ( 3.575 0.000 0.000) 3.575 1.898 ( 14.147 0.000 0.000) 14.147 2.933 ( 2.155 0.000 0.000) 2.155 3.207 ( -0.636 0.000 0.000) 0.636 3.258 ( 3.848 0.000 0.000) 3.848 3.265 ( 0.147 0.000 0.000) 0.147 3.691 ( 2.245 0.000 0.000) 2.245 3.841 ( 5.529 0.000 0.000) 5.529 5.740 ( -12.232 0.000 0.000) 12.232 8.747 ( 12.522 0.000 0.000) 12.522 9.240 ( 12.684 0.000 0.000) 12.684 9.261 ( 11.807 0.000 0.000) 11.807 9.631 ( 0.158 0.000 0.000) 0.158 12.281 ( 3.487 0.000 0.000) 3.487 12.659 ( -5.363 0.000 0.000) 5.363 13.188 ( -1.074 0.000 0.000) 1.074 14.171 ( -4.072 0.000 0.000) 4.072 14.246 ( -2.425 0.000 0.000) 2.425 14.277 ( 6.132 0.000 0.000) 6.132 16.333 ( -9.311 0.000 0.000) 9.311 16.664 ( -1.680 0.000 0.000) 1.680 ======================= 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 0.00e+00 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| 0.668 ( 19.932 0.000 0.000) 19.932 1.178 ( 24.738 0.000 0.000) 24.738 1.745 ( 38.466 0.000 0.000) 38.466 1.875 ( 5.145 0.000 0.000) 5.145 2.259 ( 20.590 0.000 0.000) 20.590 2.991 ( 3.401 0.000 0.000) 3.401 3.191 ( -0.832 0.000 0.000) 0.832 3.270 ( 0.376 0.000 0.000) 0.376 3.333 ( 3.353 0.000 0.000) 3.353 3.749 ( 3.330 0.000 0.000) 3.330 4.030 ( 13.157 0.000 0.000) 13.157 5.439 ( -16.358 0.000 0.000) 16.358 9.104 ( 22.429 0.000 0.000) 22.429 9.317 ( -7.960 0.000 0.000) 7.960 9.604 ( 23.095 0.000 0.000) 23.095 9.834 ( 19.785 0.000 0.000) 19.785 12.367 ( 4.543 0.000 0.000) 4.543 12.522 ( -7.824 0.000 0.000) 7.824 13.172 ( -0.023 0.000 0.000) 0.023 14.049 ( -8.170 0.000 0.000) 8.170 14.174 ( -4.739 0.000 0.000) 4.739 14.440 ( 9.711 0.000 0.000) 9.711 16.099 ( -13.544 0.000 0.000) 13.544 16.584 ( -6.336 0.000 0.000) 6.336 ======================= 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 0.00e+00 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| 1.079 ( 20.802 0.000 0.000) 20.802 1.611 ( 18.435 0.000 0.000) 18.435 1.977 ( 4.742 0.000 0.000) 4.742 2.400 ( 25.215 0.000 0.000) 25.215 2.671 ( 19.195 0.000 0.000) 19.195 3.051 ( 1.863 0.000 0.000) 1.863 3.187 ( 0.990 0.000 0.000) 0.990 3.277 ( 0.128 0.000 0.000) 0.128 3.422 ( 6.843 0.000 0.000) 6.843 3.821 ( 4.044 0.000 0.000) 4.044 4.340 ( 16.790 0.000 0.000) 16.790 5.134 ( -12.982 0.000 0.000) 12.982 9.055 ( -16.780 0.000 0.000) 16.780 9.615 ( 27.656 0.000 0.000) 27.656 10.141 ( 29.760 0.000 0.000) 29.760 10.260 ( 20.838 0.000 0.000) 20.838 12.359 ( -8.219 0.000 0.000) 8.219 12.438 ( 2.120 0.000 0.000) 2.120 13.209 ( 4.089 0.000 0.000) 4.089 13.844 ( -12.305 0.000 0.000) 12.305 14.058 ( -6.742 0.000 0.000) 6.742 14.647 ( 10.445 0.000 0.000) 10.445 15.805 ( -15.423 0.000 0.000) 15.423 16.419 ( -9.680 0.000 0.000) 9.680 ======================= 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 0.00e+00 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| 1.494 ( 20.317 0.000 0.000) 20.317 1.920 ( 12.527 0.000 0.000) 12.527 2.059 ( 3.425 0.000 0.000) 3.425 2.715 ( 7.157 0.000 0.000) 7.157 2.974 ( 9.597 0.000 0.000) 9.597 3.053 ( -1.180 0.000 0.000) 1.180 3.238 ( 3.529 0.000 0.000) 3.529 3.276 ( 0.245 0.000 0.000) 0.245 3.607 ( 8.928 0.000 0.000) 8.928 3.948 ( 10.301 0.000 0.000) 10.301 4.667 ( 15.160 0.000 0.000) 15.160 4.956 ( -4.232 0.000 0.000) 4.232 8.683 ( -19.419 0.000 0.000) 19.419 10.174 ( 27.147 0.000 0.000) 27.147 10.636 ( 16.306 0.000 0.000) 16.306 10.770 ( 32.305 0.000 0.000) 32.305 12.198 ( -7.714 0.000 0.000) 7.714 12.450 ( -0.656 0.000 0.000) 0.656 13.334 ( 7.929 0.000 0.000) 7.929 13.556 ( -16.397 0.000 0.000) 16.397 13.909 ( -7.938 0.000 0.000) 7.938 14.843 ( 8.760 0.000 0.000) 8.760 15.493 ( -15.367 0.000 0.000) 15.367 16.215 ( -10.167 0.000 0.000) 10.167 ======================= 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 0.00e+00 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| 1.877 ( 17.203 0.000 0.000) 17.203 2.113 ( 1.969 0.000 0.000) 1.969 2.118 ( 7.351 0.000 0.000) 7.351 2.771 ( 0.203 0.000 0.000) 0.203 3.023 ( -1.567 0.000 0.000) 1.567 3.035 ( -2.036 0.000 0.000) 2.036 3.302 ( 1.684 0.000 0.000) 1.684 3.306 ( 2.936 0.000 0.000) 2.936 3.707 ( 1.906 0.000 0.000) 1.906 4.220 ( 14.099 0.000 0.000) 14.099 4.925 ( 10.168 0.000 0.000) 10.168 4.953 ( 2.759 0.000 0.000) 2.759 8.318 ( -15.856 0.000 0.000) 15.856 10.663 ( 20.526 0.000 0.000) 20.526 10.907 ( 10.562 0.000 0.000) 10.562 11.409 ( 30.820 0.000 0.000) 30.820 12.057 ( -6.037 0.000 0.000) 6.037 12.428 ( -1.227 0.000 0.000) 1.227 13.190 ( -19.837 0.000 0.000) 19.837 13.501 ( 8.026 0.000 0.000) 8.026 13.752 ( -7.207 0.000 0.000) 7.207 14.988 ( 5.577 0.000 0.000) 5.577 15.209 ( -12.361 0.000 0.000) 12.361 16.031 ( -7.720 0.000 0.000) 7.720 ======================= 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 0.00e+00 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| 2.139 ( 0.633 0.000 0.000) 0.633 2.140 ( 7.647 0.000 0.000) 7.647 2.217 ( 2.461 0.000 0.000) 2.461 2.764 ( -0.407 0.000 0.000) 0.407 2.974 ( -2.466 0.000 0.000) 2.466 2.999 ( -0.681 0.000 0.000) 0.681 3.319 ( 0.176 0.000 0.000) 0.176 3.348 ( 1.088 0.000 0.000) 1.088 3.723 ( 0.206 0.000 0.000) 0.206 4.429 ( 5.707 0.000 0.000) 5.707 5.013 ( 2.117 0.000 0.000) 2.117 5.064 ( 3.526 0.000 0.000) 3.526 8.089 ( -6.197 0.000 0.000) 6.197 10.956 ( 7.865 0.000 0.000) 7.865 11.053 ( 3.793 0.000 0.000) 3.793 11.955 ( 20.627 0.000 0.000) 20.627 11.969 ( -2.437 0.000 0.000) 2.437 12.409 ( -0.505 0.000 0.000) 0.505 12.796 ( -16.722 0.000 0.000) 16.722 13.625 ( 3.587 0.000 0.000) 3.587 13.643 ( -3.120 0.000 0.000) 3.120 15.027 ( -5.046 0.000 0.000) 5.046 15.063 ( 1.880 0.000 0.000) 1.880 15.922 ( -2.905 0.000 0.000) 2.905 ======================= 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 0.00e+00 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| 0.431 ( 12.435 12.435 0.000) 17.585 0.564 ( 13.505 13.505 0.000) 19.099 1.420 ( 32.698 32.698 0.000) 46.242 1.891 ( 6.890 6.890 0.000) 9.744 1.968 ( 9.705 9.705 0.000) 13.725 2.969 ( 2.897 2.897 0.000) 4.096 3.149 ( -2.823 -2.823 0.000) 3.992 3.267 ( 0.198 0.198 0.000) 0.280 3.368 ( 7.471 7.471 0.000) 10.566 3.740 ( 3.303 3.303 0.000) 4.671 3.872 ( 3.763 3.763 0.000) 5.321 5.640 ( -9.578 -9.578 0.000) 13.545 8.616 ( -0.231 -0.231 0.000) 0.327 9.007 ( -5.230 -5.230 0.000) 7.396 9.589 ( -3.039 -3.039 0.000) 4.298 9.713 ( 24.893 24.893 0.000) 35.204 12.415 ( 8.152 8.152 0.000) 11.529 12.616 ( -3.922 -3.922 0.000) 5.546 13.144 ( -3.238 -3.238 0.000) 4.579 14.047 ( -8.223 -8.223 0.000) 11.629 14.113 ( -7.719 -7.719 0.000) 10.916 14.420 ( 9.899 9.899 0.000) 13.999 16.256 ( -7.616 -7.616 0.000) 10.771 16.794 ( 4.856 4.856 0.000) 6.868 ======================= 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 0.00e+00 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| 0.749 ( 18.298 8.124 0.000) 20.020 1.021 ( 26.144 -6.219 0.000) 26.874 1.999 ( 5.188 11.433 0.000) 12.555 2.063 ( 30.229 23.317 0.000) 38.177 2.287 ( 19.333 2.835 0.000) 19.539 3.033 ( 2.899 3.539 0.000) 4.575 3.111 ( -0.408 -4.422 0.000) 4.441 3.273 ( 0.460 0.323 0.000) 0.562 3.496 ( 4.357 12.696 0.000) 13.422 3.807 ( 3.537 4.701 0.000) 5.883 4.027 ( 12.032 0.195 0.000) 12.034 5.388 ( -14.435 -5.121 0.000) 15.316 8.822 ( 18.488 -19.693 0.000) 27.012 9.021 ( 4.564 -20.721 0.000) 21.218 9.488 ( -5.370 -4.156 0.000) 6.790 10.229 ( 25.119 22.944 0.000) 34.021 12.520 ( -5.263 0.185 0.000) 5.266 12.547 ( 4.696 14.364 0.000) 15.112 13.092 ( -1.148 -7.801 0.000) 7.886 13.862 ( -10.513 -14.114 0.000) 17.599 13.971 ( -7.047 -15.175 0.000) 16.731 14.639 ( 11.753 15.085 0.000) 19.123 16.049 ( -12.444 -5.330 0.000) 13.537 16.796 ( -3.760 15.145 0.000) 15.605 ======================= 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 0.00e+00 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| 1.137 ( 20.031 5.932 0.000) 20.891 1.511 ( 21.781 -6.375 0.000) 22.695 2.103 ( 4.985 11.737 0.000) 12.751 2.578 ( 19.538 14.192 0.000) 24.148 2.679 ( 18.420 0.731 0.000) 18.435 3.058 ( 0.668 -1.282 0.000) 1.446 3.160 ( 4.314 1.413 0.000) 4.540 3.283 ( 0.371 0.630 0.000) 0.732 3.562 ( 3.560 11.336 0.000) 11.881 3.888 ( 4.967 6.554 0.000) 8.223 4.328 ( 16.786 -0.941 0.000) 16.813 5.107 ( -12.394 -2.658 0.000) 12.676 8.998 ( -10.425 -7.821 0.000) 13.032 9.285 ( 26.377 -27.723 0.000) 38.266 9.532 ( 12.739 -30.342 0.000) 32.908 10.695 ( 21.094 15.237 0.000) 26.022 12.418 ( -4.792 6.411 0.000) 8.004 12.584 ( -1.008 10.691 0.000) 10.739 13.124 ( 4.231 -7.917 0.000) 8.977 13.620 ( -13.681 -18.276 0.000) 22.829 13.818 ( -8.135 -18.627 0.000) 20.326 14.879 ( 11.795 18.781 0.000) 22.177 15.777 ( -14.330 -3.118 0.000) 14.665 16.674 ( -7.819 20.334 0.000) 21.785 ======================= 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 0.00e+00 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 ( 19.944 4.873 0.000) 20.531 1.879 ( 14.938 -2.584 0.000) 15.160 2.194 ( 4.068 12.506 0.000) 13.151 2.810 ( 4.895 7.143 0.000) 8.659 2.971 ( 9.334 -0.268 0.000) 9.338 3.079 ( 0.486 1.975 0.000) 2.034 3.249 ( 4.152 2.756 0.000) 4.983 3.289 ( 0.569 1.272 0.000) 1.393 3.657 ( 4.893 4.337 0.000) 6.539 4.040 ( 11.005 8.869 0.000) 14.134 4.657 ( 15.321 -0.762 0.000) 15.340 4.933 ( -4.421 -2.337 0.000) 5.001 8.688 ( -18.022 0.201 0.000) 18.023 9.833 ( 27.331 -30.272 0.000) 40.785 9.894 ( 20.574 -45.095 0.000) 49.566 11.074 ( 16.830 2.399 0.000) 17.000 12.332 ( -3.578 13.436 0.000) 13.905 12.534 ( -3.106 3.704 0.000) 4.834 13.209 ( 1.937 -12.608 0.000) 12.755 13.314 ( -16.734 -20.225 0.000) 26.250 13.670 ( -5.197 -16.291 0.000) 17.100 15.098 ( 9.718 21.263 0.000) 23.379 15.491 ( -13.785 -0.295 0.000) 13.788 16.504 ( -8.537 23.607 0.000) 25.104 ======================= 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 0.00e+00 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| 1.919 ( 17.166 4.576 0.000) 17.765 2.112 ( 8.367 0.173 0.000) 8.369 2.263 ( 2.733 13.774 0.000) 14.042 2.859 ( 1.276 6.758 0.000) 6.877 3.033 ( -1.899 -0.112 0.000) 1.903 3.059 ( -2.111 3.547 0.000) 4.127 3.315 ( 1.495 1.282 0.000) 1.969 3.320 ( 2.863 2.244 0.000) 3.637 3.722 ( 1.659 1.477 0.000) 2.221 4.298 ( 12.768 7.397 0.000) 14.756 4.919 ( 10.323 -0.469 0.000) 10.333 4.924 ( 2.539 -2.852 0.000) 3.818 8.341 ( -15.310 2.026 0.000) 15.443 10.287 ( 17.325 -45.694 0.000) 48.868 10.339 ( 21.989 -29.225 0.000) 36.573 11.370 ( 12.585 -16.025 0.000) 20.376 12.287 ( -0.293 18.870 0.000) 18.872 12.486 ( -1.288 0.805 0.000) 1.519 12.959 ( -18.253 -18.042 0.000) 25.665 13.130 ( -8.878 -31.619 0.000) 32.842 13.662 ( 3.495 -5.700 0.000) 6.686 15.243 ( -10.428 3.398 0.000) 10.967 15.258 ( 6.173 22.801 0.000) 23.622 16.350 ( -6.453 25.919 0.000) 26.710 ======================= 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 0.00e+00 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| 2.189 ( 8.435 5.343 0.000) 9.984 2.221 ( 2.646 1.152 0.000) 2.886 2.297 ( 0.335 14.347 0.000) 14.351 2.879 ( 0.688 10.003 0.000) 10.026 2.970 ( -2.640 -0.261 0.000) 2.653 3.017 ( -1.458 1.480 0.000) 2.077 3.330 ( 0.137 1.054 0.000) 1.063 3.360 ( 1.038 1.822 0.000) 2.097 3.739 ( 0.291 1.464 0.000) 1.492 4.488 ( 5.206 5.667 0.000) 7.695 4.982 ( 2.069 -3.116 0.000) 3.740 5.060 ( 3.597 -0.259 0.000) 3.606 8.119 ( -6.024 2.665 0.000) 6.588 10.539 ( 6.846 -40.163 0.000) 40.743 10.663 ( 8.962 -26.389 0.000) 27.869 11.557 ( 5.262 -33.589 0.000) 33.998 12.353 ( 7.444 17.253 0.000) 18.790 12.485 ( 0.767 4.056 0.000) 4.127 12.609 ( -15.655 -9.756 0.000) 18.446 12.951 ( -6.426 -46.647 0.000) 47.087 13.734 ( 2.398 -3.594 0.000) 4.321 15.094 ( -4.000 6.607 0.000) 7.724 15.342 ( 2.084 23.543 0.000) 23.635 16.259 ( -2.400 27.232 0.000) 27.337 ======================= 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 0.00e+00 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| 0.984 ( 14.777 14.777 0.000) 20.897 1.099 ( 13.594 13.594 0.000) 19.225 2.259 ( 10.965 10.965 0.000) 15.507 2.399 ( 10.528 10.528 0.000) 14.888 2.525 ( 21.166 21.166 0.000) 29.934 3.029 ( -2.342 -2.342 0.000) 3.312 3.133 ( 4.967 4.967 0.000) 7.024 3.284 ( 0.761 0.761 0.000) 1.076 3.775 ( 12.218 12.218 0.000) 17.279 3.877 ( 2.847 2.847 0.000) 4.027 4.087 ( 7.245 7.245 0.000) 10.246 5.237 ( -9.648 -9.648 0.000) 13.645 8.584 ( -1.747 -1.747 0.000) 2.471 8.694 ( -10.241 -10.241 0.000) 14.482 9.375 ( -8.025 -8.025 0.000) 11.349 10.606 ( 14.132 14.132 0.000) 19.986 12.547 ( 2.745 2.745 0.000) 3.882 12.832 ( 11.374 11.374 0.000) 16.085 12.880 ( -11.051 -11.051 0.000) 15.628 13.551 ( -16.626 -16.626 0.000) 23.512 13.690 ( -12.325 -12.325 0.000) 17.430 14.964 ( 16.661 16.661 0.000) 23.562 15.895 ( -9.537 -9.537 0.000) 13.488 17.018 ( 5.997 5.997 0.000) 8.480 ======================= 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 0.00e+00 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| 1.317 ( 18.010 11.822 0.000) 21.544 1.473 ( 21.177 3.985 0.000) 21.549 2.401 ( 5.468 16.859 0.000) 17.723 2.701 ( 16.241 1.561 0.000) 16.316 2.838 ( 7.760 8.478 0.000) 11.494 3.041 ( 5.138 2.873 0.000) 5.887 3.240 ( 5.714 4.783 0.000) 7.451 3.303 ( 1.092 1.438 0.000) 1.805 3.813 ( -2.312 12.078 0.000) 12.298 4.062 ( 10.411 10.147 0.000) 14.537 4.327 ( 15.754 2.147 0.000) 15.900 5.027 ( -10.345 -5.338 0.000) 11.641 8.624 ( 2.519 -25.442 0.000) 25.567 8.735 ( 15.288 -22.957 0.000) 27.582 9.156 ( -13.128 -10.092 0.000) 16.559 10.808 ( 6.626 -2.371 0.000) 7.037 12.599 ( -14.204 -14.473 0.000) 20.279 12.617 ( 3.314 12.470 0.000) 12.903 13.049 ( 6.715 5.084 0.000) 8.423 13.201 ( -17.814 -22.842 0.000) 28.967 13.477 ( -8.344 -14.357 0.000) 16.605 15.288 ( 15.283 20.790 0.000) 25.803 15.688 ( -10.561 -5.215 0.000) 11.778 17.050 ( -1.958 14.947 0.000) 15.075 ======================= 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 0.00e+00 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| 1.692 ( 18.987 10.039 0.000) 21.478 1.875 ( 17.765 3.005 0.000) 18.017 2.508 ( 5.238 17.355 0.000) 18.129 2.900 ( 1.582 1.237 0.000) 2.008 2.970 ( 9.202 0.534 0.000) 9.218 3.155 ( 3.625 6.185 0.000) 7.169 3.326 ( 1.230 2.370 0.000) 2.670 3.354 ( 4.869 5.915 0.000) 7.661 3.772 ( -1.257 7.157 0.000) 7.267 4.273 ( 11.067 13.411 0.000) 17.388 4.653 ( 15.488 0.932 0.000) 15.516 4.865 ( -4.885 -4.262 0.000) 6.483 8.650 ( -7.971 -7.396 0.000) 10.873 8.993 ( 4.994 -40.202 0.000) 40.511 9.137 ( 23.478 -35.450 0.000) 42.520 10.888 ( 1.332 -17.121 0.000) 17.173 12.320 ( -13.488 -26.536 0.000) 29.768 12.600 ( -8.631 2.216 0.000) 8.911 12.908 ( -7.656 -10.989 0.000) 13.393 13.017 ( -9.867 -3.046 0.000) 10.326 13.428 ( 3.309 -8.966 0.000) 9.557 15.491 ( -8.733 0.725 0.000) 8.763 15.563 ( 11.829 23.342 0.000) 26.169 16.973 ( -5.036 20.550 0.000) 21.159 ======================= 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 0.00e+00 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| 2.061 ( 17.224 9.301 0.000) 19.575 2.158 ( 10.245 4.848 0.000) 11.334 2.607 ( 4.392 18.802 0.000) 19.308 2.942 ( 2.643 1.010 0.000) 2.830 3.043 ( -1.336 1.830 0.000) 2.266 3.179 ( -0.737 7.968 0.000) 8.002 3.351 ( 1.027 2.296 0.000) 2.515 3.418 ( 1.762 6.726 0.000) 6.953 3.766 ( 0.371 3.097 0.000) 3.120 4.494 ( 10.160 11.566 0.000) 15.394 4.841 ( 1.780 -5.326 0.000) 5.616 4.918 ( 10.545 0.863 0.000) 10.580 8.374 ( -14.396 0.080 0.000) 14.396 9.294 ( 19.847 -51.067 0.000) 54.788 9.626 ( 23.915 -39.046 0.000) 45.788 10.846 ( -5.910 -32.267 0.000) 32.803 12.058 ( -12.667 -41.411 0.000) 43.305 12.320 ( -14.600 -21.931 0.000) 26.347 12.767 ( -12.676 -4.080 0.000) 13.316 12.876 ( 1.031 14.609 0.000) 14.645 13.514 ( 3.907 -9.839 0.000) 10.587 15.350 ( -5.197 7.334 0.000) 8.989 15.755 ( 7.250 24.603 0.000) 25.649 16.873 ( -4.469 23.646 0.000) 24.064 ======================= 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 0.00e+00 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| 2.289 ( 3.118 5.963 0.000) 6.729 2.340 ( 8.947 9.513 0.000) 13.060 2.669 ( 1.431 21.004 0.000) 21.053 2.975 ( -3.416 1.476 0.000) 3.722 2.994 ( 1.925 -0.456 0.000) 1.978 3.149 ( -1.500 12.250 0.000) 12.341 3.360 ( 0.022 1.938 0.000) 1.938 3.439 ( 0.536 5.866 0.000) 5.891 3.775 ( 0.296 1.985 0.000) 2.007 4.644 ( 4.143 9.603 0.000) 10.459 4.890 ( 1.898 -5.994 0.000) 6.287 5.063 ( 3.700 0.907 0.000) 3.810 8.161 ( -5.858 -0.293 0.000) 5.866 9.664 ( 13.437 -44.142 0.000) 46.142 10.014 ( 12.038 -36.131 0.000) 38.083 10.677 ( -8.177 -50.442 0.000) 51.101 11.838 ( -7.416 -55.725 0.000) 56.216 12.110 ( -5.422 -24.417 0.000) 25.012 12.577 ( -5.237 -1.198 0.000) 5.372 12.896 ( 0.577 20.229 0.000) 20.238 13.567 ( 1.330 -12.580 0.000) 12.651 15.282 ( -1.610 11.803 0.000) 11.913 15.852 ( 2.410 25.079 0.000) 25.194 16.808 ( -1.731 25.024 0.000) 25.084 ======================= 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 0.00e+00 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| 1.597 ( 15.667 15.667 0.000) 22.157 1.673 ( 14.991 14.991 0.000) 21.201 2.739 ( 12.732 12.732 0.000) 18.006 2.748 ( 6.704 6.704 0.000) 9.481 2.892 ( 0.238 0.238 0.000) 0.337 3.188 ( 8.019 8.019 0.000) 11.340 3.329 ( 4.398 4.398 0.000) 6.219 3.339 ( 2.038 2.038 0.000) 2.882 3.951 ( 1.022 1.022 0.000) 1.445 4.299 ( 13.323 13.323 0.000) 18.841 4.461 ( 10.923 10.923 0.000) 15.448 4.899 ( -7.134 -7.134 0.000) 10.089 8.206 ( -13.814 -13.814 0.000) 19.537 8.450 ( -4.910 -4.910 0.000) 6.943 8.935 ( -13.687 -13.687 0.000) 19.357 10.688 ( -7.783 -7.783 0.000) 11.007 12.175 ( -24.113 -24.113 0.000) 34.101 12.708 ( -25.438 -25.438 0.000) 35.975 12.870 ( 11.083 11.083 0.000) 15.673 13.179 ( 3.654 3.654 0.000) 5.167 13.223 ( -10.533 -10.533 0.000) 14.896 15.589 ( -4.187 -4.187 0.000) 5.922 15.681 ( 17.911 17.911 0.000) 25.329 17.249 ( 5.243 5.243 0.000) 7.414 ======================= 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 0.00e+00 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| 1.932 ( 17.481 13.683 0.000) 22.199 2.013 ( 17.297 10.665 0.000) 20.320 2.825 ( 4.706 11.940 0.000) 12.834 2.907 ( 1.514 0.505 0.000) 1.596 3.028 ( 11.419 7.270 0.000) 13.536 3.290 ( 2.572 6.350 0.000) 6.852 3.379 ( 1.757 2.698 0.000) 3.220 3.434 ( 5.518 2.012 0.000) 5.874 3.916 ( -3.165 5.840 0.000) 6.643 4.548 ( 11.074 13.568 0.000) 17.513 4.722 ( 13.840 6.405 0.000) 15.250 4.767 ( -5.210 -5.468 0.000) 7.553 8.105 ( 3.400 -33.197 0.000) 33.370 8.526 ( 11.679 -23.482 0.000) 26.225 8.608 ( -17.635 -10.976 0.000) 20.772 10.515 ( -10.284 -17.883 0.000) 20.630 11.684 ( -24.559 -33.439 0.000) 41.489 12.181 ( -25.781 -30.396 0.000) 39.857 12.957 ( -13.844 -4.684 0.000) 14.615 13.064 ( 7.813 12.596 0.000) 14.822 13.246 ( 1.109 -10.326 0.000) 10.385 15.533 ( -1.315 3.623 0.000) 3.854 15.993 ( 13.017 19.060 0.000) 23.081 17.288 ( -0.563 10.879 0.000) 10.894 ======================= 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 0.00e+00 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| 2.280 ( 16.636 12.305 0.000) 20.692 2.310 ( 11.428 10.196 0.000) 15.315 2.918 ( 3.950 9.681 0.000) 10.456 2.946 ( 1.959 0.350 0.000) 1.990 3.173 ( 2.921 13.150 0.000) 13.471 3.330 ( 2.020 6.519 0.000) 6.824 3.403 ( 0.607 2.776 0.000) 2.841 3.523 ( 3.163 2.699 0.000) 4.158 3.854 ( -2.597 5.431 0.000) 6.020 4.716 ( 0.232 -6.902 0.000) 6.905 4.742 ( 8.149 12.795 0.000) 15.170 4.969 ( 10.051 4.416 0.000) 10.978 8.155 ( -9.574 -34.861 0.000) 36.152 8.452 ( 13.801 -19.764 0.000) 24.106 8.873 ( 21.428 -33.854 0.000) 40.065 10.216 ( -20.895 -27.468 0.000) 34.512 11.194 ( -24.169 -41.783 0.000) 48.270 11.737 ( -16.842 -33.884 0.000) 37.838 12.678 ( -12.975 -6.164 0.000) 14.365 13.184 ( 4.286 13.603 0.000) 14.262 13.248 ( -0.477 -16.832 0.000) 16.839 15.529 ( 0.592 10.147 0.000) 10.164 16.200 ( 7.623 19.285 0.000) 20.736 17.255 ( -2.161 14.302 0.000) 14.464 ======================= 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 0.00e+00 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| 2.460 ( 3.618 10.837 0.000) 11.425 2.559 ( 9.360 11.998 0.000) 15.217 2.953 ( -0.582 4.996 0.000) 5.030 2.973 ( 0.609 -0.844 0.000) 1.040 3.182 ( -0.539 20.899 0.000) 20.906 3.368 ( 1.280 8.469 0.000) 8.565 3.406 ( -0.141 2.549 0.000) 2.553 3.562 ( 0.860 5.420 0.000) 5.487 3.820 ( -0.818 2.783 0.000) 2.901 4.745 ( 1.480 -8.291 0.000) 8.422 4.860 ( 3.200 11.578 0.000) 12.012 5.108 ( 3.574 3.742 0.000) 5.174 7.954 ( -6.119 -24.971 0.000) 25.710 8.922 ( 26.633 -26.907 0.000) 37.859 9.283 ( 15.090 -35.348 0.000) 38.434 9.695 ( -27.723 -42.633 0.000) 50.854 10.767 ( -15.010 -48.948 0.000) 51.198 11.527 ( -4.692 -33.676 0.000) 34.001 12.484 ( -5.396 -7.917 0.000) 9.581 13.239 ( -0.318 -19.980 0.000) 19.982 13.240 ( 1.353 13.999 0.000) 14.065 15.543 ( 0.491 13.541 0.000) 13.550 16.300 ( 2.475 19.220 0.000) 19.378 17.220 ( -1.028 15.842 0.000) 15.875 ======================= 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 0.00e+00 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| 2.229 ( 15.652 15.652 0.000) 22.135 2.278 ( 14.680 14.680 0.000) 20.760 2.934 ( 2.058 2.058 0.000) 2.910 2.971 ( 5.121 5.121 0.000) 7.242 3.264 ( 13.273 13.273 0.000) 18.771 3.383 ( 2.671 2.671 0.000) 3.777 3.427 ( 1.930 1.930 0.000) 2.729 3.470 ( 2.708 2.708 0.000) 3.829 3.976 ( 0.315 0.315 0.000) 0.446 4.655 ( -5.337 -5.337 0.000) 7.547 4.802 ( 11.382 11.382 0.000) 16.097 4.895 ( 10.017 10.017 0.000) 14.166 7.595 ( -17.022 -17.022 0.000) 24.073 8.244 ( -4.244 -4.244 0.000) 6.003 8.337 ( -14.740 -14.740 0.000) 20.846 10.199 ( -14.765 -14.765 0.000) 20.881 11.031 ( -31.427 -31.427 0.000) 44.444 11.537 ( -32.172 -32.172 0.000) 45.499 12.812 ( -10.594 -10.594 0.000) 14.983 13.011 ( -11.526 -11.526 0.000) 16.300 13.276 ( 8.390 8.390 0.000) 11.865 15.629 ( 5.505 5.505 0.000) 7.785 16.316 ( 13.132 13.132 0.000) 18.572 17.426 ( 3.548 3.548 0.000) 5.017 ======================= 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 0.00e+00 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| 2.544 ( 15.296 13.827 0.000) 20.619 2.549 ( 11.217 12.850 0.000) 17.057 2.972 ( 1.096 2.140 0.000) 2.405 3.057 ( 2.854 6.308 0.000) 6.924 3.430 ( 2.732 3.446 0.000) 4.397 3.446 ( 1.214 4.051 0.000) 4.229 3.501 ( 8.306 14.217 0.000) 16.466 3.544 ( 4.504 0.687 0.000) 4.556 3.948 ( -2.712 3.097 0.000) 4.116 4.574 ( -2.204 -7.043 0.000) 7.379 4.990 ( 7.309 11.553 0.000) 13.670 5.089 ( 8.469 7.086 0.000) 11.042 7.373 ( -7.698 -35.127 0.000) 35.960 8.147 ( -0.028 -15.981 0.000) 15.981 8.341 ( 12.701 -18.049 0.000) 22.070 9.820 ( -25.698 -12.371 0.000) 28.520 10.428 ( -28.561 -34.228 0.000) 44.579 10.993 ( -19.337 -39.475 0.000) 43.956 12.526 ( -15.637 -8.438 0.000) 17.768 12.847 ( -5.222 -22.485 0.000) 23.084 13.404 ( 4.483 8.415 0.000) 9.535 15.735 ( 4.651 9.838 0.000) 10.882 16.521 ( 7.381 12.778 0.000) 14.756 17.457 ( 0.150 6.398 0.000) 6.400 ======================= 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 0.00e+00 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| 2.704 ( 4.072 12.702 0.000) 13.339 2.810 ( 9.702 12.738 0.000) 16.012 2.973 ( -0.489 0.935 0.000) 1.055 3.060 ( -2.399 6.616 0.000) 7.037 3.457 ( 0.317 2.883 0.000) 2.901 3.476 ( 1.268 2.955 0.000) 3.215 3.606 ( 2.152 19.507 0.000) 19.625 3.643 ( 4.247 3.045 0.000) 5.226 3.886 ( -2.749 3.176 0.000) 4.200 4.565 ( 0.531 -9.441 0.000) 9.456 5.092 ( 2.681 11.138 0.000) 11.457 5.209 ( 3.150 6.012 0.000) 6.787 7.240 ( -4.470 -40.141 0.000) 40.389 8.391 ( 20.631 -29.302 0.000) 35.836 8.651 ( 13.535 -26.613 0.000) 29.857 9.202 ( -30.608 -6.717 0.000) 31.337 9.933 ( -17.404 -33.443 0.000) 37.701 10.774 ( -4.261 -40.775 0.000) 40.998 12.282 ( -7.008 -11.477 0.000) 13.448 12.780 ( -1.647 -25.148 0.000) 25.201 13.462 ( 1.393 8.353 0.000) 8.468 15.802 ( 1.774 11.783 0.000) 11.916 16.617 ( 2.342 12.470 0.000) 12.688 17.452 ( -0.302 7.790 0.000) 7.796 ======================= 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 0.00e+00 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| 2.781 ( 9.359 9.359 0.000) 13.236 2.822 ( 13.354 13.354 0.000) 18.886 3.013 ( 1.173 1.173 0.000) 1.659 3.177 ( 4.691 4.691 0.000) 6.634 3.489 ( 1.574 1.574 0.000) 2.225 3.496 ( 3.813 3.813 0.000) 5.392 3.582 ( 3.420 3.420 0.000) 4.837 3.780 ( 11.913 11.913 0.000) 16.847 3.968 ( -0.932 -0.932 0.000) 1.318 4.446 ( -5.254 -5.254 0.000) 7.431 5.187 ( 7.647 7.647 0.000) 10.814 5.231 ( 6.522 6.522 0.000) 9.224 6.804 ( -21.773 -21.773 0.000) 30.791 7.892 ( -6.456 -6.456 0.000) 9.130 8.162 ( -0.565 -0.565 0.000) 0.799 9.613 ( -13.336 -13.336 0.000) 18.860 9.829 ( -25.373 -25.373 0.000) 35.883 10.245 ( -30.202 -30.202 0.000) 42.712 12.347 ( -12.403 -12.403 0.000) 17.541 12.410 ( -16.018 -16.018 0.000) 22.653 13.530 ( 4.348 4.348 0.000) 6.149 15.906 ( 6.867 6.867 0.000) 9.712 16.717 ( 6.965 6.965 0.000) 9.850 17.535 ( 1.921 1.921 0.000) 2.716 ======================= 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 0.00e+00 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| 2.916 ( 4.267 7.187 0.000) 8.358 3.004 ( -1.605 1.814 0.000) 2.422 3.054 ( 8.857 11.091 0.000) 14.194 3.207 ( -1.884 7.037 0.000) 7.285 3.517 ( 1.072 3.302 0.000) 3.471 3.548 ( 1.054 5.728 0.000) 5.824 3.692 ( 5.758 1.851 0.000) 6.048 3.922 ( -2.934 0.103 0.000) 2.936 3.946 ( 4.103 14.065 0.000) 14.651 4.380 ( -1.277 -8.554 0.000) 8.648 5.289 ( 2.552 8.105 0.000) 8.497 5.329 ( 2.738 5.406 0.000) 6.060 6.501 ( -8.006 -31.350 0.000) 32.357 7.916 ( 5.767 -14.951 0.000) 16.025 8.239 ( 4.941 -14.540 0.000) 15.357 9.196 ( -19.744 2.435 0.000) 19.893 9.439 ( -11.767 -16.080 0.000) 19.926 9.942 ( -4.035 -40.287 0.000) 40.489 12.057 ( -9.080 -10.156 0.000) 13.624 12.274 ( -2.874 -23.802 0.000) 23.975 13.585 ( 1.322 4.211 0.000) 4.413 16.001 ( 2.438 7.805 0.000) 8.177 16.807 ( 2.171 6.688 0.000) 7.031 17.553 ( 0.284 2.847 0.000) 2.861 ======================= 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 0.00e+00 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| 2.999 ( 2.153 2.153 0.000) 3.045 3.023 ( -0.214 -0.214 0.000) 0.303 3.227 ( 5.431 5.431 0.000) 7.681 3.298 ( 1.591 1.591 0.000) 2.249 3.585 ( 2.643 2.643 0.000) 3.738 3.686 ( 4.861 4.861 0.000) 6.874 3.726 ( 2.635 2.635 0.000) 3.726 3.888 ( -3.006 -3.006 0.000) 4.251 4.149 ( 5.417 5.417 0.000) 7.661 4.247 ( -3.833 -3.833 0.000) 5.421 5.403 ( 2.871 2.871 0.000) 4.061 5.409 ( 2.278 2.278 0.000) 3.221 6.051 ( -12.092 -12.092 0.000) 17.100 7.796 ( 0.376 0.376 0.000) 0.531 8.054 ( -4.333 -4.333 0.000) 6.128 9.216 ( -5.500 -5.500 0.000) 7.778 9.255 ( -3.647 -3.647 0.000) 5.157 9.305 ( -14.007 -14.007 0.000) 19.808 11.906 ( -7.315 -7.315 0.000) 10.345 11.908 ( -7.342 -7.342 0.000) 10.383 13.639 ( 1.258 1.258 0.000) 1.778 16.107 ( 2.713 2.713 0.000) 3.836 16.893 ( 2.066 2.066 0.000) 2.921 17.584 ( 0.603 0.603 0.000) 0.853 ======================= 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 0.00e+00 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| 0.301 ( 0.000 0.000 14.921) 14.921 0.301 ( -0.000 0.000 14.921) 14.921 0.605 ( 0.000 0.000 30.162) 30.162 1.722 ( -0.000 0.000 -2.405) 2.405 1.722 ( 0.000 0.000 -2.405) 2.405 2.908 ( 0.000 0.000 -0.232) 0.232 2.908 ( 0.000 0.000 -0.232) 0.232 3.209 ( 0.000 0.000 -0.448) 0.448 3.209 ( -0.000 -0.000 -0.448) 0.448 3.652 ( -0.000 -0.000 -12.731) 12.731 4.783 ( 0.000 0.000 7.846) 7.846 5.879 ( -0.000 0.000 -0.481) 0.481 8.621 ( -0.000 0.000 0.093) 0.093 8.621 ( 0.000 0.000 0.093) 0.093 9.110 ( -0.000 0.000 -0.073) 0.073 9.110 ( -0.000 -0.000 -0.073) 0.073 9.648 ( -0.000 -0.000 0.177) 0.177 13.199 ( 0.000 0.000 -0.143) 0.143 14.210 ( -0.000 0.000 -0.185) 0.185 14.210 ( -0.000 -0.000 -0.185) 0.185 14.273 ( 0.000 0.000 0.258) 0.258 14.273 ( 0.000 0.000 0.258) 0.258 15.583 ( 0.000 0.000 5.738) 5.738 16.431 ( 0.000 0.000 -0.732) 0.732 ======================= 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 0.00e+00 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| 0.552 ( 7.110 0.000 18.358) 19.687 0.689 ( 26.598 0.000 5.862) 27.236 0.976 ( 37.052 0.000 6.467) 37.613 1.763 ( 3.893 0.000 -2.058) 4.403 1.897 ( 16.076 0.000 0.229) 16.077 2.931 ( 2.218 0.000 -0.177) 2.225 3.072 ( 7.330 0.000 -7.075) 10.188 3.202 ( -0.695 0.000 -0.502) 0.857 3.269 ( 6.252 0.000 -1.645) 6.465 3.700 ( 4.694 0.000 -9.391) 10.498 4.122 ( -20.540 0.000 24.179) 31.726 5.747 ( -11.713 0.000 0.521) 11.725 8.749 ( 12.530 0.000 0.102) 12.531 9.239 ( 12.681 0.000 -0.077) 12.681 9.276 ( 13.422 0.000 1.368) 13.492 9.634 ( -0.012 0.000 0.232) 0.232 10.681 ( 84.953 0.000 -71.945) 111.324 13.171 ( -2.805 0.000 -0.226) 2.814 13.713 ( -31.644 0.000 35.970) 47.909 14.170 ( -4.020 0.000 -0.135) 4.022 14.248 ( -2.481 0.000 0.206) 2.489 14.306 ( 7.558 0.000 3.674) 8.403 16.005 ( 15.758 0.000 -34.218) 37.672 16.369 ( -4.485 0.000 -2.484) 5.127 ======================= 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 0.00e+00 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 ( 15.102 0.000 9.268) 17.719 1.203 ( 23.659 0.000 2.386) 23.779 1.725 ( 35.079 0.000 -2.048) 35.139 1.863 ( 5.570 0.000 -1.269) 5.712 2.304 ( 23.137 0.000 4.451) 23.561 2.992 ( 3.599 0.000 0.062) 3.600 3.164 ( 3.573 0.000 -5.494) 6.554 3.184 ( -0.999 0.000 -0.713) 1.227 3.397 ( 4.588 0.000 0.931) 4.682 3.767 ( 0.072 0.000 0.474) 0.480 4.026 ( 8.932 0.000 1.247) 9.018 5.459 ( -15.686 0.000 1.831) 15.793 9.105 ( 22.436 0.000 0.119) 22.436 9.358 ( -7.449 0.000 3.854) 8.387 9.603 ( 23.101 0.000 -0.076) 23.101 9.841 ( 20.546 0.000 0.670) 20.557 11.708 ( 30.030 0.000 -35.006) 46.122 13.042 ( -14.040 0.000 13.376) 19.392 13.245 ( -11.260 0.000 15.589) 19.230 14.049 ( -8.092 0.000 -0.010) 8.092 14.174 ( -4.826 0.000 0.070) 4.826 14.498 ( 10.890 0.000 6.402) 12.633 16.030 ( -8.822 0.000 -11.297) 14.333 16.322 ( -1.534 0.000 -18.355) 18.419 ======================= 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 0.00e+00 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 ( 19.312 0.000 4.269) 19.778 1.620 ( 17.879 0.000 0.871) 17.900 1.972 ( 5.102 0.000 -0.464) 5.123 2.317 ( 22.690 0.000 -6.405) 23.577 2.770 ( 21.547 0.000 7.921) 22.957 3.057 ( 2.073 0.000 0.623) 2.164 3.175 ( 0.852 0.000 -1.174) 1.450 3.237 ( 3.209 0.000 -2.961) 4.366 3.459 ( 3.667 0.000 2.262) 4.308 3.780 ( 2.336 0.000 -3.497) 4.206 4.312 ( 16.823 0.000 -2.609) 17.024 5.163 ( -12.817 0.000 2.680) 13.094 9.098 ( -17.235 0.000 4.090) 17.713 9.616 ( 27.655 0.000 0.125) 27.656 10.140 ( 29.782 0.000 -0.049) 29.782 10.274 ( 20.781 0.000 1.311) 20.822 12.119 ( 12.789 0.000 -12.592) 17.948 12.694 ( -16.356 0.000 14.208) 21.666 13.185 ( 1.761 0.000 -2.372) 2.954 13.845 ( -12.220 0.000 0.150) 12.221 14.057 ( -6.844 0.000 -0.114) 6.845 14.723 ( 11.188 0.000 8.011) 13.760 15.789 ( -14.051 0.000 -2.069) 14.203 16.248 ( -5.738 0.000 -16.223) 17.208 ======================= 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 0.00e+00 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| 1.524 ( 20.214 0.000 2.976) 20.432 1.920 ( 12.171 0.000 0.013) 12.171 2.061 ( 3.696 0.000 0.147) 3.699 2.615 ( 7.718 0.000 -7.420) 10.706 3.058 ( -1.314 0.000 0.521) 1.413 3.078 ( 7.739 0.000 7.706) 10.922 3.229 ( 3.758 0.000 -0.908) 3.866 3.267 ( 0.344 0.000 -0.937) 0.998 3.599 ( 8.222 0.000 -0.756) 8.257 3.895 ( 10.458 0.000 -4.821) 11.516 4.644 ( 15.458 0.000 -2.202) 15.614 4.983 ( -4.562 0.000 2.423) 5.166 8.701 ( -21.321 0.000 1.773) 21.394 10.176 ( 27.145 0.000 0.120) 27.145 10.644 ( 15.961 0.000 0.787) 15.981 10.770 ( 32.334 0.000 0.002) 32.334 12.221 ( -3.348 0.000 2.421) 4.132 12.465 ( -4.852 0.000 1.503) 5.079 13.284 ( 7.616 0.000 -4.968) 9.093 13.559 ( -16.317 0.000 0.312) 16.320 13.905 ( -8.041 0.000 -0.317) 8.048 14.931 ( 9.131 0.000 8.952) 12.787 15.491 ( -15.137 0.000 -0.142) 15.138 16.111 ( -7.365 0.000 -10.493) 12.820 ======================= 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 0.00e+00 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 ( 17.884 0.000 3.555) 18.234 2.106 ( 5.081 0.000 -0.418) 5.098 2.126 ( 4.185 0.000 0.448) 4.209 2.685 ( 0.787 0.000 -6.740) 6.785 3.026 ( -1.602 0.000 0.344) 1.638 3.092 ( -4.134 0.000 3.690) 5.541 3.286 ( 1.070 0.000 -1.614) 1.937 3.300 ( 3.057 0.000 -0.550) 3.106 3.703 ( 2.482 0.000 -0.013) 2.482 4.166 ( 13.742 0.000 -5.002) 14.624 4.908 ( 10.366 0.000 -1.676) 10.501 4.975 ( 2.739 0.000 1.944) 3.359 8.293 ( -18.074 0.000 -2.438) 18.238 10.664 ( 20.532 0.000 0.122) 20.532 10.910 ( 10.389 0.000 0.263) 10.392 11.410 ( 30.822 0.000 0.039) 30.822 12.083 ( -7.371 0.000 2.552) 7.800 12.438 ( -0.147 0.000 0.952) 0.963 13.195 ( -19.757 0.000 0.465) 19.762 13.457 ( 8.665 0.000 -4.254) 9.653 13.747 ( -7.292 0.000 -0.504) 7.310 15.078 ( 5.364 0.000 8.959) 10.442 15.206 ( -12.591 0.000 -0.208) 12.592 15.975 ( -5.765 0.000 -5.871) 8.229 ======================= 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 0.00e+00 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| 2.144 ( 0.708 0.000 0.484) 0.857 2.194 ( 8.467 0.000 5.314) 9.997 2.212 ( 2.363 0.000 -0.532) 2.422 2.685 ( -0.258 0.000 -6.244) 6.249 2.998 ( -3.578 0.000 0.744) 3.654 3.002 ( -0.681 0.000 0.318) 0.752 3.294 ( -0.029 0.000 -2.529) 2.529 3.343 ( 1.125 0.000 -0.397) 1.193 3.726 ( 0.312 0.000 0.591) 0.669 4.368 ( 5.459 0.000 -5.630) 7.842 5.035 ( 2.292 0.000 1.745) 2.880 5.050 ( 3.504 0.000 -1.217) 3.710 8.029 ( -7.161 0.000 -5.655) 9.125 10.958 ( 7.871 0.000 0.136) 7.873 11.054 ( 3.780 0.000 0.146) 3.782 11.955 ( 20.498 0.000 -0.063) 20.498 11.975 ( -2.942 0.000 0.558) 2.994 12.435 ( -0.089 0.000 2.476) 2.477 12.803 ( -16.563 0.000 0.678) 16.577 13.592 ( 3.951 0.000 -3.084) 5.012 13.636 ( -3.157 0.000 -0.628) 3.218 15.019 ( -5.228 0.000 -0.756) 5.283 15.146 ( 1.581 0.000 8.211) 8.361 15.894 ( -2.075 0.000 -2.919) 3.581 ======================= 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 0.00e+00 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 ( 6.092 6.092 15.576) 17.799 0.629 ( 11.711 11.711 6.164) 17.672 1.434 ( 30.181 30.181 1.079) 42.695 1.864 ( 6.759 6.759 -2.731) 9.941 1.994 ( 11.694 11.694 2.964) 16.802 2.965 ( 2.839 2.839 -0.332) 4.029 3.053 ( -1.325 -1.325 -5.529) 5.838 3.258 ( 4.246 4.246 -1.523) 6.195 3.366 ( 7.558 7.558 -0.227) 10.692 3.717 ( 2.267 2.267 -7.914) 8.539 4.022 ( -5.635 -5.635 15.831) 17.723 5.651 ( -9.129 -9.129 1.002) 12.949 8.621 ( -0.114 -0.114 0.444) 0.472 9.015 ( -4.867 -4.867 0.702) 6.918 9.596 ( -2.859 -2.859 0.606) 4.089 9.728 ( 25.496 25.496 1.429) 36.086 11.345 ( 40.926 40.926 -53.103) 78.549 13.134 ( -3.598 -3.598 -0.913) 5.170 13.494 ( -18.346 -18.346 38.042) 46.047 14.049 ( -8.077 -8.077 0.130) 11.423 14.115 ( -7.703 -7.703 0.217) 10.896 14.462 ( 10.865 10.865 5.023) 16.165 16.159 ( 1.429 1.429 -19.871) 19.973 16.391 ( 6.504 6.504 -18.886) 21.007 ======================= 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 0.00e+00 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| 0.832 ( 14.731 6.452 7.526) 17.756 1.052 ( 24.685 -5.938 2.987) 25.565 1.978 ( 8.382 12.232 -1.961) 14.958 2.031 ( 24.744 19.979 -2.841) 31.930 2.350 ( 21.708 5.266 5.789) 23.075 3.014 ( 0.731 -0.247 -2.406) 2.527 3.059 ( 3.232 -1.134 -2.578) 4.287 3.314 ( 1.244 4.013 2.084) 4.689 3.497 ( 4.312 11.056 -0.455) 11.876 3.785 ( 2.944 1.476 -2.674) 4.242 4.028 ( 8.268 0.477 1.081) 8.352 5.411 ( -13.890 -4.906 2.042) 14.872 8.823 ( 18.191 -19.373 0.214) 26.576 9.044 ( 5.925 -21.281 2.103) 22.191 9.497 ( -5.668 -3.805 0.908) 6.887 10.251 ( 25.198 23.805 2.082) 34.726 11.976 ( 22.725 20.783 -26.242) 40.460 13.001 ( -11.919 -3.993 7.786) 14.786 13.167 ( -9.633 -7.152 16.947) 20.764 13.868 ( -10.245 -14.003 0.643) 17.363 13.973 ( -7.095 -14.896 0.166) 16.500 14.700 ( 12.592 15.440 6.748) 21.035 16.023 ( -11.032 -3.743 -3.689) 12.219 16.518 ( 2.859 16.445 -24.605) 29.732 ======================= 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 0.00e+00 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| 1.175 ( 18.852 5.386 3.671) 19.947 1.521 ( 21.076 -6.166 0.985) 21.981 2.099 ( 5.515 11.742 -0.455) 12.981 2.486 ( 17.834 12.742 -5.725) 22.654 2.789 ( 19.748 2.319 7.557) 21.271 3.023 ( 1.037 -3.736 -2.939) 4.865 3.149 ( 5.001 2.573 -0.805) 5.681 3.320 ( -0.339 2.873 2.918) 4.109 3.555 ( 2.771 9.604 -0.979) 10.043 3.842 ( 4.122 6.256 -4.045) 8.515 4.305 ( 16.790 -0.559 -2.217) 16.945 5.137 ( -12.271 -2.608 2.724) 12.837 9.040 ( -10.421 -8.185 3.978) 13.836 9.287 ( 26.014 -27.406 0.171) 37.787 9.531 ( 12.960 -30.566 -0.122) 33.200 10.712 ( 20.640 15.992 1.664) 26.163 12.295 ( 9.399 14.443 -7.790) 18.911 12.722 ( -12.827 1.795 9.189) 15.880 13.101 ( 0.973 -7.408 -2.086) 7.758 13.631 ( -13.473 -17.822 1.038) 22.366 13.819 ( -8.141 -18.206 0.102) 19.944 14.954 ( 12.422 18.764 7.924) 23.857 15.770 ( -13.716 -2.684 -0.791) 13.998 16.503 ( -3.610 20.920 -16.663) 26.988 ======================= 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 0.00e+00 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| 1.567 ( 19.848 4.557 2.624) 20.532 1.878 ( 14.490 -2.599 -0.102) 14.721 2.198 ( 4.366 12.712 0.390) 13.447 2.722 ( 6.210 8.589 -6.203) 12.280 3.004 ( 1.628 -3.046 -0.031) 3.454 3.111 ( 6.301 1.041 3.954) 7.511 3.248 ( 4.425 3.746 0.255) 5.804 3.309 ( -0.504 2.702 1.676) 3.220 3.636 ( 4.720 3.349 -2.132) 6.167 3.991 ( 11.217 9.249 -4.478) 15.212 4.638 ( 15.581 -0.441 -1.868) 15.699 4.959 ( -4.753 -2.307 2.442) 5.820 8.707 ( -19.846 0.229 1.787) 19.928 9.833 ( 27.345 -30.302 -0.025) 40.816 9.899 ( 20.745 -45.218 0.509) 49.752 11.082 ( 16.452 2.980 0.755) 16.737 12.363 ( -1.786 13.200 2.992) 13.652 12.538 ( -5.075 3.166 0.558) 6.008 13.151 ( 1.552 -12.771 -5.446) 13.970 13.330 ( -16.200 -19.237 1.232) 25.180 13.669 ( -5.558 -16.235 -0.083) 17.160 15.184 ( 10.119 21.070 8.794) 24.973 15.490 ( -13.754 -0.289 -0.064) 13.757 16.401 ( -5.923 23.804 -10.457) 26.665 ======================= 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 0.00e+00 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| 1.950 ( 17.633 4.110 3.025) 18.356 2.103 ( 8.028 -0.028 -0.857) 8.073 2.272 ( 2.897 13.936 0.807) 14.257 2.786 ( 1.253 8.350 -5.708) 10.192 2.998 ( -1.272 -1.707 -1.828) 2.806 3.131 ( -3.617 2.517 3.693) 5.750 3.303 ( 1.360 3.052 -0.470) 3.374 3.330 ( 2.200 2.246 0.397) 3.169 3.709 ( 2.277 0.627 -0.964) 2.551 4.249 ( 12.502 7.828 -4.584) 15.446 4.904 ( 10.503 -0.206 -1.409) 10.599 4.946 ( 2.476 -2.869 1.924) 4.250 8.318 ( -17.396 2.261 -2.206) 17.680 10.292 ( 17.127 -45.566 0.457) 48.681 10.340 ( 22.113 -29.263 0.120) 36.679 11.376 ( 12.742 -15.644 0.539) 20.184 12.308 ( -1.505 18.428 2.017) 18.599 12.491 ( -0.480 0.103 0.514) 0.711 12.966 ( -17.867 -18.203 0.635) 25.514 13.101 ( -8.366 -29.891 -2.887) 31.174 13.649 ( 3.091 -6.059 -1.206) 6.908 15.239 ( -10.655 3.324 -0.341) 11.166 15.349 ( 6.182 22.644 9.124) 25.184 16.288 ( -4.861 25.655 -6.414) 26.888 ======================= 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 0.00e+00 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| 2.205 ( 2.790 1.121 -1.257) 3.259 2.233 ( 8.655 4.667 4.006) 10.618 2.309 ( 0.497 13.937 1.215) 13.998 2.794 ( -0.140 9.148 -5.743) 10.802 2.983 ( 0.506 -0.695 -0.997) 1.316 3.036 ( -4.522 2.555 1.175) 5.325 3.316 ( 0.122 2.438 -1.127) 2.688 3.363 ( 0.923 2.029 0.178) 2.236 3.733 ( 0.405 0.637 -0.298) 0.811 4.433 ( 5.006 6.238 -5.058) 9.464 5.004 ( 2.132 -3.153 1.819) 4.219 5.048 ( 3.666 -0.060 -1.115) 3.832 8.064 ( -6.932 3.106 -5.235) 9.225 10.539 ( 6.658 -40.131 0.022) 40.680 10.667 ( 9.054 -26.327 0.343) 27.842 11.568 ( 5.476 -33.147 1.021) 33.612 12.357 ( 7.127 17.597 0.450) 18.991 12.504 ( 1.229 3.107 1.788) 3.789 12.616 ( -15.736 -9.834 0.707) 18.569 12.927 ( -6.452 -46.069 -2.275) 46.574 13.720 ( 2.447 -3.583 -1.393) 4.557 15.086 ( -4.129 6.622 -0.734) 7.838 15.430 ( 1.962 23.588 8.833) 25.264 16.220 ( -1.792 26.557 -4.164) 26.941 ======================= 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 0.00e+00 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| 1.033 ( 13.237 13.237 4.615) 19.280 1.126 ( 13.089 13.089 2.668) 18.701 2.228 ( 10.985 10.985 -3.009) 15.823 2.383 ( 14.501 14.501 -0.885) 20.527 2.580 ( 17.250 17.250 4.787) 24.860 2.967 ( -1.752 -1.752 -4.713) 5.324 3.126 ( 4.862 4.862 -0.674) 6.909 3.350 ( 0.505 0.505 5.073) 5.123 3.776 ( 12.273 12.273 0.065) 17.357 3.809 ( 2.458 2.458 -6.630) 7.486 4.080 ( 6.092 6.092 -0.599) 8.636 5.265 ( -9.380 -9.380 2.527) 13.504 8.590 ( -1.877 -1.877 0.643) 2.731 8.715 ( -10.016 -10.016 1.861) 14.286 9.388 ( -7.904 -7.904 1.254) 11.249 10.642 ( 14.529 14.529 3.388) 20.824 12.369 ( 16.635 16.635 -11.759) 26.300 12.855 ( -11.371 -11.371 -2.431) 16.264 13.040 ( -2.871 -2.871 14.616) 15.169 13.558 ( -16.513 -16.513 0.672) 23.362 13.697 ( -12.119 -12.119 0.709) 17.154 15.033 ( 17.041 17.041 7.374) 25.202 15.887 ( -9.011 -9.011 -0.973) 12.781 16.801 ( 9.829 9.829 -20.916) 25.113 ======================= 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 0.00e+00 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| 1.344 ( 17.355 11.324 2.635) 20.890 1.487 ( 20.485 4.070 1.407) 20.932 2.394 ( 6.599 16.498 -0.910) 17.792 2.685 ( 14.169 5.874 -1.005) 15.372 2.863 ( 6.676 2.321 1.667) 7.262 3.002 ( 7.801 4.817 -2.773) 9.578 3.231 ( 5.580 4.614 -0.868) 7.293 3.354 ( 0.193 1.200 4.335) 4.502 3.773 ( -2.253 9.855 -4.366) 11.011 4.029 ( 10.018 12.177 -2.743) 16.005 4.311 ( 15.969 2.203 -1.483) 16.189 5.058 ( -10.324 -5.280 2.819) 11.934 8.648 ( 3.217 -25.953 2.299) 26.252 8.739 ( 14.706 -23.177 0.359) 27.451 9.167 ( -13.609 -9.546 1.037) 16.655 10.841 ( 6.012 -1.844 3.180) 7.047 12.554 ( -7.833 -4.499 -2.991) 9.515 12.644 ( 0.750 2.462 1.249) 2.860 13.044 ( 0.783 3.791 -0.388) 3.890 13.218 ( -16.344 -22.176 1.529) 27.591 13.485 ( -8.559 -14.207 0.804) 16.606 15.364 ( 15.580 20.780 7.840) 27.129 15.687 ( -10.386 -5.064 -0.131) 11.556 16.905 ( 1.169 16.685 -14.438) 22.096 ======================= 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 0.00e+00 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| 1.712 ( 18.872 9.721 1.993) 21.322 1.875 ( 17.129 3.166 0.080) 17.419 2.516 ( 5.703 17.594 0.775) 18.511 2.857 ( 3.226 2.897 -3.310) 5.455 2.967 ( 5.433 0.373 -1.161) 5.569 3.160 ( 5.161 4.548 0.950) 6.944 3.337 ( 3.643 3.797 -0.055) 5.262 3.372 ( 2.246 3.723 2.492) 5.012 3.733 ( -1.149 6.381 -3.917) 7.575 4.236 ( 11.086 14.271 -3.264) 18.363 4.641 ( 15.673 1.312 -1.067) 15.764 4.893 ( -5.192 -4.203 2.480) 7.125 8.674 ( -10.025 -6.645 2.272) 12.240 8.989 ( 6.248 -41.352 -0.323) 41.822 9.139 ( 22.997 -35.149 0.141) 42.004 10.905 ( 0.563 -16.889 1.682) 16.982 12.299 ( -13.186 -26.727 -1.972) 29.868 12.622 ( -9.708 0.449 2.234) 9.972 12.907 ( -6.940 -8.935 -0.330) 11.319 13.020 ( -8.900 -2.369 0.336) 9.216 13.418 ( 2.361 -9.596 -0.897) 9.923 15.489 ( -8.830 0.643 -0.198) 8.856 15.644 ( 11.994 23.027 8.319) 27.263 16.879 ( -3.021 21.257 -9.518) 23.486 ======================= 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 0.00e+00 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| 2.081 ( 17.184 8.654 1.939) 19.338 2.147 ( 9.899 4.995 -0.948) 11.129 2.620 ( 4.439 19.129 1.302) 19.681 2.910 ( 2.714 1.319 -2.957) 4.225 3.009 ( -1.103 4.696 -2.837) 5.596 3.197 ( -1.167 4.888 1.115) 5.147 3.370 ( 0.685 2.779 1.635) 3.296 3.420 ( 1.560 6.308 0.243) 6.502 3.735 ( 0.908 2.280 -2.905) 3.803 4.456 ( 10.033 12.283 -3.356) 16.211 4.863 ( 1.693 -5.293 1.869) 5.863 4.911 ( 10.607 1.226 -0.744) 10.703 8.357 ( -16.080 0.386 -1.629) 16.167 9.301 ( 19.804 -50.897 0.699) 54.619 9.627 ( 24.014 -39.062 0.069) 45.853 10.854 ( -6.020 -32.366 0.778) 32.931 12.041 ( -12.538 -41.279 -1.564) 43.170 12.331 ( -14.794 -22.111 1.059) 26.625 12.763 ( -11.130 -3.068 -0.312) 11.550 12.898 ( -0.327 14.115 1.985) 14.258 13.497 ( 3.933 -9.870 -1.547) 10.737 15.344 ( -5.368 7.220 -0.520) 9.012 15.838 ( 7.272 24.131 8.464) 26.587 16.810 ( -3.318 23.808 -6.476) 24.895 ======================= 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 0.00e+00 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| 2.268 ( 2.979 5.791 -1.938) 6.795 2.367 ( 9.082 8.597 2.627) 12.778 2.681 ( 1.381 21.211 1.235) 21.292 2.955 ( -1.504 5.216 -1.758) 5.706 2.961 ( 0.411 -0.910 -2.982) 3.145 3.151 ( -2.046 9.620 -0.350) 9.842 3.374 ( -0.079 2.736 1.263) 3.014 3.440 ( 0.523 5.645 0.048) 5.669 3.750 ( 0.438 1.122 -2.170) 2.481 4.604 ( 4.026 10.390 -3.556) 11.696 4.911 ( 1.932 -5.975 1.715) 6.510 5.057 ( 3.747 1.202 -0.598) 3.980 8.119 ( -6.546 0.599 -3.983) 7.686 9.666 ( 13.054 -44.052 0.144) 45.946 10.018 ( 12.164 -36.215 0.335) 38.205 10.689 ( -7.814 -50.786 1.150) 51.396 11.823 ( -7.411 -55.058 -1.451) 55.574 12.119 ( -5.515 -24.359 0.778) 24.988 12.587 ( -4.929 -1.540 1.002) 5.260 12.904 ( 0.299 20.417 0.841) 20.436 13.552 ( 1.356 -12.617 -1.459) 12.773 15.275 ( -1.663 11.763 -0.742) 11.903 15.935 ( 2.364 24.588 8.368) 26.080 16.761 ( -1.329 24.893 -4.942) 25.413 ======================= 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 0.00e+00 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| 1.616 ( 15.391 15.391 1.924) 21.852 1.685 ( 14.699 14.699 1.181) 20.821 2.712 ( 12.785 12.785 -2.673) 18.277 2.782 ( 6.777 6.777 3.212) 10.108 2.864 ( -0.114 -0.114 -2.407) 2.413 3.165 ( 7.883 7.883 -1.934) 11.315 3.321 ( 4.525 4.525 -0.752) 6.443 3.382 ( 1.712 1.712 3.759) 4.472 3.885 ( 1.271 1.271 -6.550) 6.792 4.300 ( 13.322 13.322 0.164) 18.841 4.437 ( 10.980 10.980 -2.019) 15.659 4.930 ( -7.169 -7.169 2.799) 10.518 8.223 ( -14.073 -14.073 1.592) 19.966 8.451 ( -5.083 -5.083 0.155) 7.191 8.950 ( -13.732 -13.732 1.339) 19.466 10.721 ( -8.310 -8.310 3.119) 12.159 12.151 ( -23.744 -23.744 -2.298) 33.658 12.716 ( -25.523 -25.523 0.744) 36.103 12.886 ( 10.943 10.943 1.483) 15.547 13.164 ( 3.507 3.507 -1.343) 5.139 13.232 ( -10.654 -10.654 0.920) 15.096 15.587 ( -4.211 -4.211 -0.196) 5.959 15.757 ( 17.800 17.800 7.813) 26.358 17.140 ( 7.021 7.021 -10.899) 14.743 ======================= 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 0.00e+00 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| 1.947 ( 17.303 13.539 1.537) 22.024 2.017 ( 16.803 10.735 0.359) 19.942 2.847 ( 5.142 13.270 1.908) 14.358 2.872 ( 1.556 0.506 -3.351) 3.729 3.019 ( 11.029 5.461 -0.561) 12.319 3.272 ( 3.114 5.474 -1.557) 6.487 3.404 ( 2.459 3.352 1.034) 4.285 3.434 ( 4.175 2.259 1.101) 4.873 3.863 ( -2.487 5.369 -5.300) 7.944 4.533 ( 10.276 14.687 -1.319) 17.973 4.710 ( 13.716 5.357 -0.756) 14.744 4.798 ( -4.639 -4.679 2.445) 7.028 8.115 ( 2.904 -33.753 0.969) 33.891 8.519 ( 9.692 -22.332 -0.390) 24.348 8.624 ( -16.012 -11.826 1.205) 19.942 10.534 ( -11.030 -17.926 1.770) 21.122 11.669 ( -24.098 -32.964 -1.466) 40.859 12.188 ( -25.787 -30.664 0.670) 40.071 12.946 ( -12.285 -2.560 -0.871) 12.579 13.091 ( 5.923 8.693 2.389) 10.787 13.236 ( 1.265 -8.581 -1.000) 8.731 15.528 ( -1.505 3.440 -0.471) 3.784 16.068 ( 12.942 18.706 7.588) 23.979 17.211 ( 0.735 11.760 -7.852) 14.160 ======================= 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 0.00e+00 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| 2.284 ( 14.044 11.380 0.048) 18.075 2.311 ( 13.272 11.115 0.452) 17.318 2.912 ( 2.062 0.384 -3.275) 3.889 2.944 ( 4.002 10.371 2.597) 11.416 3.170 ( 3.774 12.788 -0.324) 13.337 3.315 ( 1.642 5.787 -1.397) 6.176 3.430 ( 0.476 3.308 2.240) 4.023 3.513 ( 3.121 2.489 -0.889) 4.090 3.812 ( -2.143 5.142 -4.081) 6.906 4.700 ( 4.640 5.259 -1.067) 7.094 4.758 ( 3.420 1.343 1.066) 3.826 4.967 ( 10.128 4.550 -0.224) 11.105 8.145 ( -10.254 -33.734 -0.965) 35.271 8.461 ( 13.527 -20.552 0.897) 24.621 8.874 ( 21.423 -33.888 0.031) 40.092 10.222 ( -21.394 -27.484 0.523) 34.833 11.187 ( -23.779 -41.233 -0.636) 47.602 11.746 ( -16.714 -34.018 0.821) 37.912 12.678 ( -12.714 -6.240 -0.037) 14.163 13.194 ( 3.623 7.499 0.700) 8.358 13.241 ( -0.207 -10.722 -0.418) 10.732 15.521 ( 0.476 9.990 -0.784) 10.032 16.273 ( 7.528 18.726 7.382) 21.490 17.198 ( -1.392 14.690 -5.836) 15.868 ======================= 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 0.00e+00 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| 2.438 ( 3.421 10.950 -1.949) 11.636 2.571 ( 9.010 11.512 1.161) 14.665 2.941 ( 0.740 -0.217 -2.971) 3.070 2.981 ( -0.375 5.688 2.839) 6.368 3.190 ( -0.358 20.871 0.788) 20.889 3.347 ( 1.284 8.171 -2.150) 8.547 3.429 ( -0.386 2.825 2.038) 3.505 3.555 ( 1.062 4.982 -0.700) 5.141 3.784 ( -0.697 2.499 -3.461) 4.325 4.750 ( 1.555 -6.434 0.542) 6.642 4.851 ( 3.046 10.320 -0.929) 10.800 5.107 ( 3.597 3.904 -0.126) 5.309 7.936 ( -6.352 -23.618 -1.727) 24.518 8.922 ( 26.215 -27.161 0.010) 37.749 9.284 ( 15.099 -35.521 0.089) 38.597 9.695 ( -27.697 -43.255 0.022) 51.363 10.767 ( -14.802 -48.211 -0.021) 50.432 11.538 ( -4.640 -33.538 1.017) 33.873 12.487 ( -5.299 -8.245 0.312) 9.806 13.222 ( -0.099 -18.985 -1.459) 19.041 13.253 ( 0.966 13.204 1.176) 13.291 15.534 ( 0.463 13.403 -0.916) 13.443 16.372 ( 2.420 18.589 7.205) 20.082 17.173 ( -0.765 15.996 -4.824) 16.725 ======================= 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 0.00e+00 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| 2.243 ( 15.594 15.594 1.403) 22.098 2.280 ( 14.494 14.494 0.216) 20.499 2.897 ( 2.080 2.080 -3.554) 4.613 3.003 ( 4.831 4.831 3.306) 7.590 3.222 ( 11.989 11.989 -3.772) 17.369 3.354 ( 2.845 2.845 -2.305) 4.637 3.468 ( 1.881 1.881 3.269) 4.214 3.485 ( 4.231 4.231 1.270) 6.117 3.923 ( 0.675 0.675 -5.294) 5.380 4.673 ( -5.294 -5.294 1.726) 7.683 4.803 ( 11.334 11.334 0.062) 16.028 4.888 ( 9.994 9.994 -0.766) 14.154 7.598 ( -17.310 -17.310 0.302) 24.482 8.242 ( -4.274 -4.274 -0.164) 6.047 8.347 ( -14.908 -14.908 0.920) 21.103 10.217 ( -14.846 -14.846 1.686) 21.063 11.025 ( -30.975 -30.975 -0.563) 43.809 11.539 ( -32.329 -32.329 0.217) 45.721 12.814 ( -10.799 -10.799 0.198) 15.274 12.985 ( -10.645 -10.645 -2.367) 15.239 13.305 ( 7.604 7.604 2.535) 11.049 15.620 ( 5.331 5.331 -0.830) 7.584 16.384 ( 12.809 12.809 6.855) 19.369 17.365 ( 4.287 4.287 -6.195) 8.668 ======================= 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 0.00e+00 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| 2.538 ( 11.389 13.582 -0.354) 17.729 2.563 ( 14.524 13.398 1.150) 19.794 2.940 ( 1.708 2.347 -2.965) 4.149 3.084 ( 2.723 6.033 2.776) 7.178 3.406 ( 2.586 3.411 -1.953) 4.705 3.434 ( 8.481 8.927 -3.079) 12.692 3.497 ( 1.575 2.208 2.251) 3.524 3.579 ( 4.434 8.000 2.038) 9.371 3.904 ( -2.219 3.181 -4.352) 5.830 4.587 ( -2.513 -7.144 1.306) 7.685 4.986 ( 7.138 11.865 -0.400) 13.852 5.087 ( 8.692 7.013 -0.217) 11.170 7.373 ( -7.719 -34.949 -0.043) 35.791 8.149 ( -0.588 -16.373 0.128) 16.384 8.340 ( 12.674 -18.124 -0.089) 22.117 9.831 ( -26.283 -11.802 1.066) 28.831 10.431 ( -28.112 -33.814 0.284) 43.974 10.998 ( -18.913 -39.715 0.459) 43.991 12.524 ( -15.670 -8.580 -0.286) 17.867 12.833 ( -5.017 -22.278 -1.356) 22.876 13.423 ( 4.195 8.323 1.784) 9.489 15.724 ( 4.546 9.671 -1.105) 10.743 16.583 ( 7.152 12.278 6.278) 15.535 17.409 ( 0.618 6.795 -4.985) 8.450 ======================= 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 0.00e+00 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| 2.687 ( 3.742 13.047 -1.518) 13.657 2.818 ( 8.992 12.847 0.704) 15.697 2.956 ( 0.127 1.703 -1.542) 2.301 3.090 ( -1.825 6.417 3.054) 7.337 3.452 ( 1.833 3.334 -1.584) 4.121 3.485 ( -0.395 2.766 1.923) 3.392 3.602 ( 4.772 13.820 -0.665) 14.636 3.641 ( 1.907 8.246 -0.008) 8.463 3.848 ( -2.665 3.241 -3.725) 5.611 4.573 ( 0.375 -9.626 0.816) 9.668 5.087 ( 2.678 11.444 -0.507) 11.764 5.209 ( 3.183 5.985 -0.013) 6.779 7.240 ( -4.413 -39.586 0.073) 39.831 8.379 ( 19.973 -30.258 -1.089) 36.272 8.648 ( 13.324 -26.835 -0.308) 29.962 9.204 ( -30.625 -5.931 0.216) 31.194 9.946 ( -16.967 -32.906 1.187) 37.042 10.787 ( -4.021 -40.676 1.243) 40.893 12.280 ( -6.963 -11.681 -0.201) 13.600 12.767 ( -1.658 -24.978 -1.284) 25.066 13.477 ( 1.303 8.446 1.449) 8.667 15.789 ( 1.742 11.602 -1.238) 11.797 16.676 ( 2.256 11.893 5.952) 13.489 17.410 ( -0.142 8.021 -4.359) 9.130 ======================= 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 0.00e+00 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| 2.781 ( 9.521 9.521 0.026) 13.465 2.836 ( 13.418 13.418 1.357) 19.024 2.990 ( 1.955 1.955 -2.111) 3.479 3.201 ( 4.762 4.762 2.401) 7.150 3.478 ( 3.878 3.878 -1.374) 5.654 3.520 ( 1.123 1.123 2.578) 3.028 3.542 ( 4.677 4.677 -3.526) 7.496 3.799 ( 10.662 10.662 1.590) 15.163 3.929 ( -0.627 -0.627 -3.941) 4.039 4.456 ( -5.536 -5.536 0.892) 7.880 5.186 ( 7.610 7.610 -0.130) 10.763 5.228 ( 6.614 6.614 -0.228) 9.356 6.808 ( -21.516 -21.516 0.349) 30.430 7.880 ( -7.369 -7.369 -1.129) 10.483 8.159 ( -0.733 -0.733 -0.289) 1.077 9.635 ( -13.106 -13.106 2.167) 18.661 9.840 ( -24.932 -24.932 1.065) 35.275 10.247 ( -29.953 -29.953 0.175) 42.360 12.342 ( -12.496 -12.496 -0.415) 17.677 12.399 ( -15.829 -15.829 -1.086) 22.412 13.547 ( 4.285 4.285 1.658) 6.283 15.891 ( 6.743 6.743 -1.397) 9.638 16.770 ( 6.627 6.627 5.415) 10.825 17.493 ( 2.194 2.194 -4.280) 5.286 ======================= 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 0.00e+00 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| 2.913 ( 3.751 8.257 -0.274) 9.073 3.001 ( -0.468 2.381 -0.230) 2.438 3.069 ( 8.450 11.574 1.327) 14.392 3.237 ( -1.309 7.249 2.931) 7.928 3.528 ( 1.313 5.167 -0.998) 5.424 3.538 ( 0.436 3.146 1.116) 3.366 3.672 ( 6.223 1.754 -1.998) 6.767 3.887 ( -2.873 0.285 -3.533) 4.563 3.951 ( 3.805 13.662 0.435) 14.189 4.384 ( -1.497 -8.810 0.359) 8.943 5.287 ( 2.565 8.156 -0.179) 8.552 5.328 ( 2.749 5.367 -0.105) 6.031 6.510 ( -7.840 -31.083 0.823) 32.067 7.883 ( 4.839 -16.129 -3.080) 17.119 8.230 ( 4.607 -14.845 -0.838) 15.566 9.215 ( -19.675 3.164 1.803) 20.009 9.461 ( -11.297 -15.658 2.068) 19.419 9.958 ( -3.537 -40.011 1.534) 40.196 12.052 ( -9.015 -10.236 -0.473) 13.648 12.264 ( -2.893 -23.580 -0.885) 23.773 13.602 ( 1.297 4.248 1.575) 4.713 15.984 ( 2.393 7.659 -1.567) 8.176 16.856 ( 2.052 6.293 4.949) 8.265 17.515 ( 0.380 3.026 -3.898) 4.949 ======================= 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 0.00e+00 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| 3.013 ( 2.455 2.455 1.296) 3.706 3.032 ( 0.423 0.423 0.982) 1.150 3.251 ( 5.733 5.733 2.300) 8.428 3.332 ( 1.720 1.720 3.468) 4.236 3.592 ( 2.249 2.249 0.723) 3.262 3.664 ( 4.754 4.754 -2.198) 7.074 3.704 ( 2.743 2.743 -2.090) 4.407 3.855 ( -3.012 -3.012 -3.303) 5.390 4.148 ( 5.258 5.258 -0.152) 7.437 4.246 ( -4.021 -4.021 -0.090) 5.687 5.401 ( 2.883 2.883 -0.158) 4.080 5.407 ( 2.264 2.264 -0.130) 3.205 6.063 ( -12.009 -12.009 1.162) 17.022 7.739 ( -0.703 -0.703 -5.445) 5.535 8.040 ( -4.509 -4.509 -1.349) 6.518 9.247 ( -5.385 -5.385 2.906) 8.152 9.279 ( -4.023 -4.023 2.472) 6.203 9.334 ( -12.671 -12.671 2.558) 18.101 11.900 ( -7.239 -7.239 -0.579) 10.254 11.903 ( -7.327 -7.327 -0.522) 10.376 13.655 ( 1.265 1.265 1.618) 2.412 16.089 ( 2.658 2.658 -1.768) 4.154 16.937 ( 1.927 1.927 4.401) 5.176 17.549 ( 0.668 0.668 -3.631) 3.752 ======================= 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 0.00e+00 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| 0.541 ( 0.000 0.000 9.737) 9.737 0.541 ( 0.000 0.000 9.737) 9.737 1.096 ( 0.000 0.000 20.217) 20.217 1.666 ( -0.000 -0.000 -2.973) 2.973 1.666 ( 0.000 0.000 -2.973) 2.973 2.903 ( 0.000 0.000 -0.244) 0.244 2.903 ( -0.000 0.000 -0.244) 0.244 3.200 ( 0.000 0.000 -0.428) 0.428 3.200 ( 0.000 0.000 -0.428) 0.428 3.393 ( -0.000 0.000 -12.447) 12.447 4.925 ( 0.000 0.000 6.098) 6.098 5.868 ( 0.000 0.000 -0.579) 0.579 8.623 ( -0.000 0.000 0.094) 0.094 8.623 ( 0.000 0.000 0.094) 0.094 9.109 ( -0.000 0.000 -0.074) 0.074 9.109 ( -0.000 -0.000 -0.074) 0.074 9.652 ( 0.000 0.000 0.178) 0.178 13.196 ( 0.000 0.000 -0.143) 0.143 14.207 ( -0.000 0.000 -0.158) 0.158 14.207 ( 0.000 0.000 -0.158) 0.158 14.278 ( 0.000 0.000 0.232) 0.232 14.278 ( 0.000 0.000 0.232) 0.232 15.709 ( 0.000 0.000 6.377) 6.377 16.409 ( 0.000 0.000 -1.394) 1.394 ======================= 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 0.00e+00 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| 0.810 ( 21.388 0.000 5.817) 22.165 0.856 ( 10.142 0.000 13.103) 16.570 1.091 ( 16.542 0.000 3.624) 16.934 1.716 ( 4.651 0.000 -2.522) 5.291 1.922 ( 20.997 0.000 2.491) 21.144 2.927 ( 2.345 0.000 -0.190) 2.353 3.017 ( 6.794 0.000 0.516) 6.813 3.192 ( -0.818 0.000 -0.484) 0.950 3.211 ( 3.749 0.000 -4.859) 6.137 3.503 ( 10.036 0.000 -8.968) 13.460 4.466 ( -27.382 0.000 11.842) 29.833 5.754 ( -10.438 0.000 0.209) 10.440 8.751 ( 12.548 0.000 0.104) 12.548 9.238 ( 12.676 0.000 -0.078) 12.676 9.304 ( 16.678 0.000 1.418) 16.738 9.639 ( -0.272 0.000 0.281) 0.391 9.834 ( 82.951 0.000 -23.590) 86.240 13.162 ( -3.149 0.000 -0.520) 3.191 14.070 ( -15.436 0.000 6.867) 16.894 14.167 ( -3.933 0.000 -0.121) 3.934 14.252 ( -2.574 0.000 0.192) 2.582 14.422 ( 12.969 0.000 6.692) 14.594 15.602 ( -6.139 0.000 -9.867) 11.621 16.342 ( -6.295 0.000 -1.073) 6.386 ======================= 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 0.00e+00 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| 0.951 ( 8.328 0.000 8.272) 11.738 1.255 ( 21.414 0.000 2.616) 21.574 1.674 ( 30.869 0.000 -2.964) 31.011 1.834 ( 6.562 0.000 -1.519) 6.736 2.407 ( 26.117 0.000 5.594) 26.709 2.993 ( 4.056 0.000 0.073) 4.056 3.097 ( 3.411 0.000 -1.700) 3.811 3.169 ( -1.395 0.000 -0.723) 1.571 3.360 ( 7.804 0.000 -3.631) 8.607 3.727 ( 8.405 0.000 -3.564) 9.130 4.099 ( -6.856 0.000 4.781) 8.358 5.494 ( -14.411 0.000 1.525) 14.491 9.108 ( 22.450 0.000 0.120) 22.450 9.437 ( -6.635 0.000 3.723) 7.608 9.602 ( 23.113 0.000 -0.077) 23.113 9.856 ( 22.213 0.000 0.848) 22.229 11.188 ( 50.284 0.000 -18.885) 53.714 13.085 ( -4.184 0.000 -0.788) 4.257 13.599 ( -28.924 0.000 13.753) 32.028 14.049 ( -7.940 0.000 -0.010) 7.940 14.176 ( -4.995 0.000 0.070) 4.996 14.697 ( 13.153 0.000 14.619) 19.665 15.595 ( 4.521 0.000 -26.981) 27.357 16.170 ( -10.554 0.000 -2.205) 10.782 ======================= 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 0.00e+00 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| 1.213 ( 16.800 0.000 4.331) 17.349 1.639 ( 16.676 0.000 0.944) 16.702 1.962 ( 5.914 0.000 -0.536) 5.939 2.209 ( 21.075 0.000 -4.445) 21.539 2.913 ( 22.475 0.000 6.410) 23.371 3.074 ( 2.910 0.000 1.156) 3.131 3.147 ( 0.157 0.000 -1.708) 1.716 3.189 ( 5.109 0.000 -1.981) 5.480 3.468 ( 3.633 0.000 -1.180) 3.820 3.728 ( -2.167 0.000 -1.456) 2.611 4.258 ( 16.430 0.000 -2.562) 16.629 5.215 ( -12.543 0.000 2.277) 12.748 9.182 ( -18.056 0.000 3.977) 18.489 9.619 ( 27.654 0.000 0.126) 27.654 10.139 ( 29.825 0.000 -0.051) 29.825 10.302 ( 20.522 0.000 1.365) 20.567 11.934 ( 26.295 0.000 -6.654) 27.124 12.919 ( -19.838 0.000 9.110) 21.830 13.129 ( -7.526 0.000 -3.234) 8.191 13.848 ( -12.043 0.000 0.154) 12.044 14.054 ( -7.055 0.000 -0.118) 7.056 14.945 ( 11.765 0.000 15.228) 19.244 15.663 ( -1.153 0.000 -14.644) 14.690 15.952 ( -9.392 0.000 -9.675) 13.483 ======================= 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 0.00e+00 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| 1.589 ( 20.008 0.000 3.252) 20.271 1.921 ( 11.473 0.000 0.018) 11.473 2.064 ( 4.222 0.000 0.144) 4.225 2.493 ( 7.804 0.000 -4.842) 9.184 3.071 ( -1.777 0.000 0.687) 1.905 3.198 ( 3.804 0.000 4.224) 5.685 3.208 ( 4.412 0.000 -1.075) 4.541 3.246 ( 0.446 0.000 -1.047) 1.138 3.586 ( 8.473 0.000 -0.458) 8.486 3.804 ( 10.396 0.000 -3.919) 11.110 4.597 ( 16.048 0.000 -2.331) 16.216 5.029 ( -5.181 0.000 2.044) 5.570 8.738 ( -25.123 0.000 1.711) 25.181 10.178 ( 27.139 0.000 0.121) 27.140 10.660 ( 15.235 0.000 0.713) 15.251 10.770 ( 32.391 0.000 0.001) 32.391 12.278 ( 7.041 0.000 2.969) 7.641 12.503 ( -15.412 0.000 2.309) 15.584 13.171 ( 7.636 0.000 -6.039) 9.736 13.566 ( -16.149 0.000 0.326) 16.152 13.899 ( -8.256 0.000 -0.330) 8.262 15.161 ( 9.232 0.000 14.676) 17.339 15.487 ( -13.793 0.000 -0.397) 13.799 15.850 ( -2.338 0.000 -15.987) 16.157 ======================= 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 0.00e+00 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| 1.990 ( 19.212 0.000 3.769) 19.578 2.100 ( 6.214 0.000 -0.239) 6.218 2.133 ( 2.943 0.000 0.269) 2.955 2.572 ( 1.336 0.000 -4.610) 4.799 3.034 ( -1.696 0.000 0.378) 1.738 3.133 ( -7.144 0.000 0.877) 7.198 3.245 ( -0.547 0.000 -2.446) 2.507 3.289 ( 3.325 0.000 -0.584) 3.376 3.717 ( 3.609 0.000 1.288) 3.832 4.066 ( 13.018 0.000 -4.610) 13.810 4.872 ( 10.887 0.000 -1.762) 11.029 5.010 ( 2.295 0.000 1.441) 2.710 8.242 ( -22.388 0.000 -2.441) 22.521 10.666 ( 20.543 0.000 0.123) 20.543 10.914 ( 10.114 0.000 0.211) 10.117 11.411 ( 30.823 0.000 0.037) 30.823 12.142 ( -10.900 0.000 3.140) 11.343 12.456 ( 2.346 0.000 0.805) 2.480 13.205 ( -19.590 0.000 0.486) 19.597 13.367 ( 10.360 0.000 -4.403) 11.257 13.736 ( -7.467 0.000 -0.525) 7.486 15.198 ( -12.514 0.000 -0.146) 12.515 15.302 ( 3.432 0.000 13.437) 13.868 15.816 ( -0.950 0.000 -10.628) 10.671 ======================= 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 0.00e+00 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| 2.157 ( 0.875 0.000 0.805) 1.189 2.198 ( 2.149 0.000 -0.853) 2.312 2.310 ( 10.666 0.000 5.851) 12.165 2.581 ( -0.037 0.000 -4.132) 4.132 2.981 ( -6.150 0.000 -1.957) 6.453 3.009 ( -0.684 0.000 0.335) 0.762 3.234 ( -0.390 0.000 -3.338) 3.361 3.335 ( 1.203 0.000 -0.414) 1.273 3.748 ( 0.350 0.000 1.477) 1.518 4.257 ( 5.151 0.000 -5.087) 7.239 5.021 ( 3.842 0.000 -1.379) 4.082 5.064 ( 1.947 0.000 0.919) 2.153 7.913 ( -8.956 0.000 -5.448) 10.483 10.961 ( 7.884 0.000 0.137) 7.886 11.058 ( 3.837 0.000 0.207) 3.843 11.953 ( 20.242 0.000 -0.066) 20.242 11.987 ( -4.120 0.000 0.590) 4.162 12.486 ( 0.667 0.000 2.342) 2.435 12.817 ( -16.245 0.000 0.704) 16.260 13.530 ( 4.779 0.000 -2.892) 5.586 13.623 ( -3.230 0.000 -0.652) 3.295 15.003 ( -5.595 0.000 -0.782) 5.649 15.336 ( 0.370 0.000 10.635) 10.641 15.812 ( 0.187 0.000 -5.573) 5.576 ======================= 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 0.00e+00 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| 0.757 ( 9.090 9.090 6.174) 14.260 0.897 ( -0.075 -0.075 11.786) 11.787 1.439 ( 26.252 26.252 -0.796) 37.135 1.801 ( 6.494 6.494 -3.310) 9.762 2.076 ( 15.065 15.065 4.971) 21.878 2.958 ( 2.731 2.731 -0.340) 3.877 2.998 ( -2.149 -2.149 -0.394) 3.065 3.216 ( 6.449 6.449 -2.711) 9.515 3.361 ( 7.737 7.737 -0.197) 10.943 3.531 ( 4.636 4.636 -9.575) 11.605 4.285 ( -13.699 -13.699 10.179) 21.884 5.669 ( -8.189 -8.189 0.711) 11.602 8.631 ( 0.212 0.212 0.576) 0.649 9.027 ( -4.256 -4.256 0.519) 6.042 9.609 ( -2.462 -2.462 0.675) 3.546 9.758 ( 26.652 26.652 1.520) 37.722 10.624 ( 55.097 55.097 -23.591) 81.412 13.115 ( -4.343 -4.343 -0.954) 6.215 13.960 ( -14.740 -14.740 12.624) 24.371 14.051 ( -7.818 -7.818 0.086) 11.057 14.120 ( -7.627 -7.627 0.286) 10.789 14.633 ( 14.250 14.250 12.323) 23.622 15.641 ( 4.975 4.975 -23.241) 24.283 16.288 ( -5.054 -5.054 -1.414) 7.287 ======================= 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 0.00e+00 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| 0.978 ( 9.748 3.732 6.770) 12.441 1.115 ( 21.686 -5.105 3.046) 22.486 1.938 ( 9.326 11.082 -1.947) 14.615 1.974 ( 23.181 19.627 -2.674) 30.492 2.470 ( 22.607 6.412 5.838) 24.213 2.966 ( -0.477 -5.123 -1.812) 5.455 3.034 ( 4.467 2.656 -0.718) 5.246 3.337 ( 3.678 7.686 0.985) 8.577 3.457 ( 3.609 10.852 -3.801) 12.051 3.715 ( 9.118 -0.875 -3.603) 9.843 4.077 ( -3.035 -1.694 3.259) 4.765 5.450 ( -12.870 -4.511 1.718) 13.745 8.830 ( 17.836 -18.561 0.479) 25.746 9.083 ( 8.258 -22.317 1.648) 23.853 9.517 ( -6.148 -3.238 1.083) 7.033 10.294 ( 25.327 25.319 2.104) 35.874 11.587 ( 38.676 31.010 -14.213) 51.570 13.007 ( -5.965 -7.545 -1.433) 9.724 13.511 ( -26.162 -8.659 13.288) 30.594 13.883 ( -9.798 -13.919 0.886) 17.045 13.976 ( -7.223 -14.232 0.176) 15.961 14.911 ( 13.309 15.997 15.842) 26.154 15.777 ( 5.548 12.519 -24.380) 27.962 16.167 ( -5.598 1.782 -7.142) 9.247 ======================= 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 0.00e+00 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| 1.253 ( 16.844 4.387 3.773) 17.810 1.542 ( 19.579 -5.654 1.054) 20.406 2.087 ( 6.812 11.457 -0.676) 13.347 2.399 ( 16.715 14.840 -3.185) 22.578 2.918 ( 19.821 0.705 5.456) 20.571 2.972 ( 1.091 -6.384 -2.068) 6.799 3.135 ( 5.708 3.095 -0.571) 6.519 3.367 ( -0.245 7.398 1.788) 7.615 3.517 ( 2.380 5.842 -2.842) 6.919 3.775 ( 1.631 5.537 -2.337) 6.228 4.259 ( 16.482 0.231 -2.154) 16.624 5.189 ( -12.081 -2.536 2.310) 12.559 9.125 ( -10.645 -8.454 4.291) 14.255 9.289 ( 25.356 -26.906 -0.038) 36.971 9.527 ( 13.566 -31.255 -0.256) 34.073 10.747 ( 19.737 17.422 1.662) 26.379 12.179 ( 20.753 19.898 -4.177) 29.053 12.860 ( -11.788 -7.250 4.674) 14.607 13.065 ( -12.618 -4.462 -1.236) 13.441 13.651 ( -13.357 -17.073 0.918) 21.696 13.822 ( -8.148 -17.339 0.137) 19.159 15.172 ( 12.713 18.373 14.693) 26.740 15.735 ( -9.425 0.782 -3.826) 10.202 16.131 ( 1.144 19.414 -19.491) 27.534 ======================= 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 0.00e+00 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| 1.625 ( 19.676 3.966 2.906) 20.281 1.876 ( 13.535 -2.611 -0.135) 13.785 2.207 ( 5.086 13.138 0.464) 14.096 2.623 ( 6.141 10.651 -3.873) 12.890 2.980 ( -0.150 -5.565 -1.568) 5.784 3.171 ( 4.727 -0.471 1.475) 4.974 3.268 ( 5.382 3.711 1.654) 6.743 3.339 ( -2.031 5.423 1.183) 5.911 3.591 ( 5.897 0.921 -1.989) 6.291 3.906 ( 11.207 9.996 -3.713) 15.470 4.599 ( 16.089 0.289 -1.925) 16.206 5.006 ( -5.386 -2.300 2.041) 6.202 8.744 ( -23.551 0.325 1.752) 23.618 9.833 ( 27.399 -30.416 -0.034) 40.937 9.909 ( 21.074 -45.386 0.490) 50.042 11.098 ( 15.731 4.147 0.780) 16.288 12.422 ( 4.019 10.734 2.457) 11.722 12.568 ( -12.026 4.571 2.992) 13.209 13.027 ( 3.012 -12.546 -6.826) 14.597 13.350 ( -16.513 -18.558 0.791) 24.854 13.667 ( -6.237 -16.035 -0.070) 17.205 15.406 ( 9.412 19.439 13.235) 25.330 15.493 ( -12.437 0.838 1.065) 12.510 16.140 ( -0.696 24.372 -15.998) 29.162 ======================= 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 0.00e+00 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| 2.016 ( 18.451 3.297 3.286) 19.029 2.085 ( 7.501 -0.466 -0.895) 7.569 2.290 ( 3.208 14.432 0.973) 14.816 2.690 ( 1.599 10.068 -3.837) 10.892 2.963 ( -1.173 -4.352 -1.586) 4.778 3.160 ( -5.471 1.323 -0.399) 5.643 3.303 ( -0.343 5.510 0.417) 5.537 3.332 ( 1.883 3.360 -0.143) 3.855 3.702 ( 3.613 -1.315 0.293) 3.856 4.158 ( 12.003 8.752 -4.188) 15.434 4.874 ( 10.939 0.355 -1.456) 11.041 4.980 ( 2.017 -2.906 1.427) 3.814 8.272 ( -21.465 2.724 -2.214) 21.750 10.301 ( 16.772 -45.311 0.439) 48.318 10.343 ( 22.328 -29.313 0.112) 36.848 11.387 ( 13.047 -14.857 0.591) 19.781 12.354 ( -4.543 17.392 2.430) 18.139 12.502 ( 1.155 -1.300 0.509) 1.812 12.979 ( -15.378 -19.572 0.648) 24.899 13.037 ( -8.431 -25.349 -3.269) 26.913 13.625 ( 2.222 -6.841 -1.123) 7.280 15.232 ( -11.101 3.201 -0.363) 11.559 15.577 ( 5.724 22.458 14.220) 27.191 16.115 ( -1.262 25.089 -11.617) 27.677 ======================= 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 0.00e+00 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| 2.177 ( 2.265 0.047 -1.283) 2.604 2.304 ( 5.643 10.262 2.078) 11.894 2.354 ( 5.485 7.392 3.875) 9.987 2.707 ( 0.129 10.731 -3.192) 11.196 2.949 ( 0.204 -3.442 -2.028) 4.000 3.023 ( -6.171 2.933 -2.167) 7.168 3.298 ( -0.209 5.148 -0.665) 5.195 3.364 ( 0.928 2.694 -0.069) 2.850 3.737 ( 0.500 -1.066 0.643) 1.342 4.334 ( 4.774 7.422 -4.519) 9.914 5.024 ( 3.829 0.312 -1.064) 3.986 5.033 ( 1.960 -3.099 0.876) 3.770 7.956 ( -8.632 3.944 -5.064) 10.757 10.541 ( 6.355 -40.177 0.091) 40.676 10.673 ( 9.189 -26.141 0.277) 27.710 11.589 ( 5.824 -32.259 1.001) 32.795 12.367 ( 6.458 18.241 0.500) 19.357 12.540 ( 2.165 1.213 1.716) 3.017 12.631 ( -15.979 -10.056 0.776) 18.896 12.880 ( -6.390 -44.792 -2.267) 45.302 13.691 ( 2.534 -3.650 -1.365) 4.648 15.071 ( -4.388 6.660 -0.754) 8.011 15.644 ( 1.348 24.407 12.882) 27.631 16.101 ( -0.217 24.596 -8.359) 25.978 ======================= 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 0.00e+00 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| 1.126 ( 10.803 10.803 4.293) 15.869 1.186 ( 12.025 12.025 3.152) 17.295 2.161 ( 11.075 11.075 -3.509) 16.050 2.377 ( 18.277 18.277 0.104) 25.848 2.673 ( 13.518 13.518 4.308) 19.597 2.892 ( -2.043 -2.043 -2.825) 4.041 3.112 ( 4.674 4.674 -0.647) 6.641 3.434 ( 2.350 2.350 3.594) 4.895 3.663 ( 1.667 1.667 -7.752) 8.103 3.777 ( 12.379 12.379 0.093) 17.506 4.072 ( 3.109 3.109 -0.087) 4.398 5.313 ( -8.918 -8.918 2.144) 12.793 8.607 ( -1.910 -1.910 1.036) 2.893 8.749 ( -9.744 -9.744 1.438) 13.855 9.414 ( -7.713 -7.713 1.328) 10.988 10.711 ( 15.317 15.317 3.238) 21.902 12.189 ( 26.567 26.567 -6.767) 38.176 12.804 ( -11.947 -11.947 -2.447) 17.072 13.277 ( -13.216 -13.216 9.278) 20.867 13.571 ( -16.314 -16.314 0.547) 23.078 13.713 ( -11.750 -11.750 0.799) 16.636 15.245 ( 16.752 16.752 14.805) 27.937 15.845 ( -5.097 -5.097 -4.396) 8.442 16.348 ( 13.430 13.430 -23.025) 29.848 ======================= 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 0.00e+00 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| 1.401 ( 16.240 10.415 2.844) 19.501 1.518 ( 18.914 4.311 1.622) 19.467 2.366 ( 9.267 15.083 -1.769) 17.791 2.679 ( 11.054 10.996 0.331) 15.595 2.869 ( 2.096 -2.849 -0.855) 3.639 2.980 ( 13.439 5.230 0.390) 14.426 3.213 ( 5.384 4.397 -0.836) 7.002 3.439 ( -1.038 1.469 4.425) 4.776 3.658 ( -0.902 5.872 -6.989) 9.173 3.987 ( 8.256 15.153 -1.407) 17.313 4.282 ( 16.328 2.617 -1.357) 16.592 5.112 ( -10.355 -5.242 2.359) 11.843 8.696 ( 4.459 -27.345 2.278) 27.800 8.747 ( 13.908 -23.180 0.443) 27.037 9.189 ( -14.804 -8.512 0.998) 17.106 10.907 ( 4.886 -0.760 3.131) 5.852 12.501 ( -7.906 -5.897 -2.344) 10.138 12.658 ( 9.277 4.618 0.355) 10.369 13.040 ( -10.153 1.134 -0.024) 10.216 13.247 ( -15.073 -21.568 1.253) 26.343 13.502 ( -8.990 -13.924 0.837) 16.595 15.567 ( 14.250 18.842 12.270) 26.621 15.688 ( -8.498 -3.209 0.645) 9.107 16.565 ( 7.250 20.174 -19.269) 28.825 ======================= 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 0.00e+00 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| 1.757 ( 18.712 9.149 2.365) 20.963 1.877 ( 15.750 3.505 0.070) 16.136 2.531 ( 7.174 17.755 0.659) 19.161 2.799 ( 2.688 2.962 -2.541) 4.739 2.937 ( 3.183 3.897 -1.393) 5.221 3.183 ( 5.353 1.467 1.044) 5.648 3.330 ( 5.720 2.679 -0.350) 6.326 3.424 ( -0.173 3.286 2.464) 4.111 3.643 ( 0.262 4.376 -4.761) 6.472 4.176 ( 10.786 15.970 -2.509) 19.434 4.620 ( 16.020 2.209 -1.004) 16.202 4.939 ( -5.843 -4.254 1.997) 7.498 8.722 ( -15.011 -4.777 2.351) 15.927 8.984 ( 8.826 -43.508 -0.132) 44.394 9.139 ( 22.805 -35.039 -0.145) 41.807 10.941 ( -0.942 -16.433 1.708) 16.549 12.259 ( -12.625 -27.137 -1.915) 29.991 12.676 ( -13.232 -5.014 3.145) 14.495 12.887 ( -3.385 -1.937 -1.731) 4.267 13.029 ( -7.402 -1.859 0.574) 7.653 13.401 ( 0.249 -10.970 -0.727) 10.997 15.485 ( -9.033 0.474 -0.207) 9.048 15.855 ( 12.065 21.947 12.926) 28.184 16.644 ( 1.164 23.101 -14.088) 27.083 ======================= 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 0.00e+00 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| 2.114 ( 11.444 5.627 0.313) 12.756 2.139 ( 14.992 7.126 1.112) 16.637 2.650 ( 4.623 19.986 1.680) 20.582 2.848 ( 2.450 0.688 -3.152) 4.051 2.961 ( -0.354 8.206 -1.856) 8.420 3.201 ( -2.857 3.044 -0.648) 4.225 3.399 ( 1.036 3.332 1.175) 3.682 3.425 ( 0.442 5.415 0.137) 5.435 3.680 ( 2.477 -0.077 -2.241) 3.341 4.393 ( 9.864 13.968 -2.801) 17.328 4.892 ( 7.302 -1.117 0.156) 7.388 4.898 ( 4.711 -2.316 0.445) 5.268 8.323 ( -19.345 0.997 -1.645) 19.441 9.316 ( 19.606 -50.520 0.725) 54.196 9.628 ( 24.254 -39.131 0.033) 46.038 10.871 ( -6.260 -32.602 0.819) 33.208 12.009 ( -12.281 -40.995 -1.530) 42.822 12.353 ( -15.261 -22.555 1.117) 27.256 12.759 ( -9.287 -2.254 -0.089) 9.557 12.937 ( -1.680 14.490 1.725) 14.689 13.465 ( 3.973 -10.028 -1.582) 10.902 15.333 ( -5.715 6.992 -0.530) 9.046 16.050 ( 7.197 22.830 12.942) 27.212 16.640 ( -0.918 24.521 -10.989) 26.886 ======================= 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 0.00e+00 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| 2.229 ( 2.540 5.557 -1.787) 6.366 2.428 ( 9.798 6.677 3.275) 12.301 2.709 ( 1.101 21.924 1.500) 22.003 2.887 ( 1.125 -1.571 -3.824) 4.284 2.940 ( -1.298 10.413 0.028) 10.494 3.119 ( -3.408 6.868 -2.868) 8.186 3.398 ( -0.274 4.171 1.070) 4.314 3.440 ( 0.558 4.940 -0.021) 4.971 3.713 ( 0.715 -1.025 -1.416) 1.889 4.538 ( 3.944 12.335 -2.900) 13.271 4.938 ( 1.785 -6.160 0.943) 6.482 5.044 ( 3.839 1.807 -0.594) 4.284 8.037 ( -7.858 2.326 -3.882) 9.068 9.669 ( 12.330 -43.910 0.138) 45.608 10.025 ( 12.390 -36.365 0.305) 38.419 10.713 ( -7.154 -51.500 1.121) 52.006 11.793 ( -7.373 -53.771 -1.382) 54.292 12.135 ( -5.704 -24.175 0.800) 24.852 12.608 ( -4.358 -2.231 0.981) 4.993 12.922 ( -0.232 20.823 0.845) 20.841 13.521 ( 1.416 -12.712 -1.481) 12.876 15.259 ( -1.774 11.683 -0.758) 11.842 16.143 ( 2.181 23.430 12.763) 26.769 16.624 ( -0.437 24.852 -9.389) 26.570 ======================= 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 0.00e+00 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| 1.659 ( 14.905 14.905 2.209) 21.194 1.711 ( 14.025 14.025 1.405) 19.884 2.653 ( 12.962 12.962 -2.969) 18.570 2.785 ( 0.631 0.631 -2.664) 2.809 2.896 ( 5.877 5.877 5.844) 10.160 3.119 ( 7.095 7.095 -3.216) 10.537 3.307 ( 4.792 4.792 -0.672) 6.810 3.461 ( 1.063 1.063 4.364) 4.616 3.734 ( 1.801 1.801 -8.396) 8.774 4.304 ( 13.313 13.313 0.175) 18.828 4.401 ( 11.273 11.273 -1.545) 16.016 4.982 ( -7.407 -7.407 2.250) 10.715 8.254 ( -14.571 -14.571 1.359) 20.651 8.458 ( -5.396 -5.396 0.516) 7.649 8.976 ( -13.892 -13.892 1.227) 19.685 10.786 ( -9.339 -9.339 3.126) 13.573 12.104 ( -23.033 -23.033 -2.247) 32.651 12.730 ( -25.646 -25.646 0.662) 36.276 12.916 ( 10.535 10.535 1.308) 14.956 13.137 ( 3.377 3.377 -1.230) 4.931 13.251 ( -10.902 -10.902 0.920) 15.445 15.583 ( -4.317 -4.317 -0.205) 6.108 15.956 ( 17.185 17.185 12.056) 27.129 16.879 ( 10.901 10.901 -15.046) 21.541 ======================= 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 0.00e+00 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| 1.983 ( 17.013 13.233 1.971) 21.643 2.024 ( 15.684 10.900 0.355) 19.103 2.801 ( 1.486 -0.033 -3.450) 3.757 2.872 ( 8.886 15.438 0.215) 17.814 3.038 ( 7.333 3.568 3.208) 8.763 3.230 ( 4.000 3.254 -3.075) 6.004 3.398 ( 4.101 4.502 -0.649) 6.124 3.485 ( 1.229 2.932 3.291) 4.576 3.741 ( -0.684 4.442 -6.699) 8.067 4.510 ( 9.447 16.512 -0.910) 19.045 4.699 ( 15.017 5.744 -0.368) 16.082 4.840 ( -5.823 -5.460 1.694) 8.160 8.133 ( 1.882 -34.664 0.768) 34.724 8.520 ( 9.967 -22.584 0.483) 24.690 8.641 ( -17.000 -11.172 0.525) 20.350 10.571 ( -12.533 -18.024 1.777) 22.025 11.639 ( -23.200 -32.045 -1.445) 39.588 12.201 ( -25.742 -31.211 0.665) 40.462 12.931 ( -11.069 -0.981 -0.701) 11.135 13.138 ( 3.619 0.020 2.245) 4.259 13.215 ( 2.030 -1.491 -1.060) 2.732 15.519 ( -1.885 3.075 -0.477) 3.638 16.256 ( 12.569 17.600 11.224) 24.366 17.017 ( 3.520 13.897 -11.486) 18.370 ======================= 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 0.00e+00 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| 2.277 ( 9.888 10.859 -0.491) 14.695 2.332 ( 15.972 11.525 1.413) 19.746 2.843 ( 2.374 0.582 -3.352) 4.149 3.010 ( 4.745 12.730 3.998) 14.162 3.163 ( 4.648 11.573 -0.410) 12.478 3.278 ( 0.632 4.214 -2.513) 4.947 3.463 ( 2.028 3.694 0.571) 4.253 3.505 ( 1.037 2.924 0.624) 3.164 3.724 ( -0.761 4.065 -4.498) 6.110 4.684 ( 7.139 13.097 -0.596) 14.928 4.774 ( 0.221 -5.172 0.628) 5.215 4.962 ( 10.322 4.831 -0.230) 11.400 8.124 ( -11.462 -31.681 -0.975) 33.705 8.480 ( 12.713 -21.930 0.949) 25.366 8.874 ( 21.526 -33.938 -0.031) 40.189 10.233 ( -22.406 -27.550 0.513) 35.514 11.174 ( -22.979 -40.145 -0.616) 46.261 11.763 ( -16.446 -34.283 0.858) 38.033 12.677 ( -12.202 -6.420 -0.027) 13.788 13.192 ( 0.832 -12.990 -0.772) 13.039 13.249 ( 1.808 9.831 1.030) 10.048 15.505 ( 0.236 9.672 -0.796) 9.707 16.455 ( 7.280 17.216 10.897) 21.636 17.048 ( 0.201 15.866 -9.368) 18.427 ======================= 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 0.00e+00 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| 2.401 ( 2.854 11.236 -1.696) 11.716 2.597 ( 8.630 10.227 1.463) 13.461 2.879 ( 0.974 1.087 -3.025) 3.359 3.057 ( 0.013 7.158 4.954) 8.705 3.205 ( 0.008 20.875 0.677) 20.886 3.285 ( 0.799 8.297 -4.433) 9.440 3.470 ( -0.470 3.299 2.115) 3.947 3.537 ( 1.337 4.078 -1.143) 4.442 3.713 ( -0.336 1.396 -3.357) 3.651 4.767 ( 1.775 -2.122 1.208) 3.019 4.827 ( 2.653 7.229 -1.596) 7.864 5.104 ( 3.643 4.224 -0.118) 5.579 7.901 ( -6.817 -20.967 -1.717) 22.114 8.922 ( 25.412 -27.649 0.013) 37.553 9.286 ( 15.113 -35.846 0.073) 38.902 9.695 ( -27.679 -44.484 -0.014) 52.393 10.767 ( -14.370 -46.775 0.028) 48.933 11.559 ( -4.534 -33.256 1.059) 33.581 12.494 ( -5.114 -8.886 0.311) 10.257 13.192 ( -0.262 -19.748 -1.482) 19.805 13.278 ( 0.797 14.367 1.180) 14.437 15.514 ( 0.404 13.122 -0.936) 13.162 16.550 ( 2.294 16.948 10.763) 20.207 17.044 ( -0.222 16.698 -8.402) 18.694 ======================= 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 0.00e+00 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| 2.276 ( 15.456 15.456 1.776) 21.930 2.285 ( 14.081 14.081 0.250) 19.915 2.822 ( 2.194 2.194 -3.615) 4.764 3.090 ( 4.029 4.029 5.575) 7.972 3.149 ( 10.920 10.920 -3.354) 15.803 3.298 ( 3.227 3.227 -3.731) 5.894 3.506 ( 5.811 5.811 0.806) 8.257 3.535 ( 1.818 1.818 3.641) 4.457 3.801 ( 1.490 1.490 -6.690) 7.014 4.710 ( -5.570 -5.570 1.919) 8.107 4.804 ( 11.239 11.239 0.062) 15.894 4.869 ( 10.307 10.307 -1.068) 14.615 7.604 ( -17.822 -17.822 0.259) 25.205 8.241 ( -4.322 -4.322 0.062) 6.113 8.364 ( -15.320 -15.320 0.730) 21.678 10.252 ( -15.009 -15.009 1.690) 21.293 11.013 ( -30.079 -30.079 -0.562) 42.543 11.543 ( -32.630 -32.630 0.213) 46.146 12.818 ( -11.209 -11.209 0.198) 15.853 12.940 ( -9.786 -9.786 -1.996) 13.983 13.353 ( 6.947 6.947 2.171) 10.062 15.603 ( 4.976 4.976 -0.840) 7.087 16.552 ( 11.934 11.934 9.891) 19.561 17.211 ( 5.991 5.991 -9.245) 12.540 ======================= 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 0.00e+00 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| 2.532 ( 9.756 13.778 -0.244) 16.884 2.588 ( 14.797 13.709 1.303) 20.214 2.879 ( 3.069 2.881 -2.895) 5.109 3.156 ( 2.190 5.025 4.499) 7.091 3.357 ( 3.475 3.811 -3.017) 5.975 3.374 ( 10.602 6.772 -2.804) 12.890 3.553 ( -0.047 2.142 3.120) 3.785 3.608 ( 3.745 10.728 1.006) 11.407 3.804 ( -1.072 3.182 -5.413) 6.370 4.615 ( -3.108 -7.491 1.308) 8.215 4.977 ( 6.848 12.609 -0.474) 14.356 5.083 ( 9.134 6.869 -0.195) 11.431 7.372 ( -7.759 -34.583 -0.046) 35.443 8.151 ( -1.714 -17.167 0.122) 17.253 8.338 ( 12.628 -18.273 -0.086) 22.212 9.853 ( -27.475 -10.654 1.041) 29.487 10.437 ( -27.213 -32.990 0.288) 42.767 11.008 ( -18.026 -40.207 0.496) 44.066 12.517 ( -15.703 -8.880 -0.295) 18.042 12.805 ( -4.756 -21.931 -1.295) 22.478 13.459 ( 3.730 8.233 1.741) 9.204 15.700 ( 4.327 9.328 -1.126) 10.344 16.737 ( 6.604 10.997 9.067) 15.708 17.281 ( 1.651 7.873 -7.787) 11.196 ======================= 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 0.00e+00 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| 2.659 ( 2.991 13.695 -1.275) 14.075 2.831 ( 7.881 12.794 0.568) 15.037 2.926 ( 1.302 3.398 -1.317) 3.869 3.163 ( -1.067 5.438 4.121) 6.906 3.413 ( 2.166 4.687 -2.185) 5.607 3.528 ( 0.040 3.214 2.244) 3.920 3.579 ( 6.277 5.691 -1.443) 8.594 3.646 ( 0.099 15.262 0.366) 15.267 3.764 ( -2.487 2.981 -4.453) 5.908 4.591 ( 0.079 -10.063 0.840) 10.099 5.076 ( 2.686 12.114 -0.533) 12.420 5.209 ( 3.246 5.938 -0.003) 6.767 7.242 ( -4.296 -38.472 0.072) 38.711 8.357 ( 18.671 -32.088 -1.082) 37.141 8.642 ( 12.923 -27.330 -0.305) 30.233 9.209 ( -30.630 -4.331 0.220) 30.935 9.970 ( -16.150 -31.915 1.149) 35.787 10.813 ( -3.541 -40.470 1.294) 40.645 12.276 ( -6.871 -12.093 -0.195) 13.910 12.740 ( -1.707 -24.641 -1.311) 24.735 13.507 ( 1.143 8.647 1.469) 8.845 15.763 ( 1.673 11.230 -1.268) 11.425 16.822 ( 2.064 10.415 8.689) 13.719 17.297 ( 0.203 8.810 -7.105) 11.320 ======================= 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 0.00e+00 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| 2.782 ( 9.899 9.899 0.065) 13.999 2.865 ( 13.351 13.351 1.564) 18.946 2.948 ( 3.644 3.644 -2.002) 5.528 3.259 ( 4.595 4.595 3.418) 7.343 3.443 ( 4.082 4.082 -2.134) 6.155 3.475 ( 5.838 5.838 -2.994) 8.782 3.579 ( 0.509 0.509 3.257) 3.336 3.825 ( 9.456 9.456 0.984) 13.409 3.837 ( -0.042 -0.042 -5.146) 5.147 4.474 ( -6.069 -6.069 0.848) 8.625 5.183 ( 7.548 7.548 -0.106) 10.674 5.223 ( 6.805 6.805 -0.231) 9.626 6.815 ( -21.004 -21.004 0.339) 29.706 7.857 ( -9.125 -9.125 -1.045) 12.947 8.152 ( -1.133 -1.133 -0.370) 1.644 9.681 ( -12.641 -12.641 2.180) 18.010 9.863 ( -24.034 -24.034 1.090) 34.006 10.251 ( -29.475 -29.475 0.155) 41.685 12.334 ( -12.686 -12.686 -0.420) 17.946 12.376 ( -15.480 -15.480 -1.086) 21.920 13.582 ( 4.189 4.189 1.676) 6.156 15.862 ( 6.483 6.483 -1.431) 9.280 16.903 ( 5.800 5.800 7.780) 11.305 17.384 ( 2.898 2.898 -6.653) 7.814 ======================= 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 0.00e+00 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| 2.908 ( 2.888 10.154 -0.182) 10.558 3.001 ( 1.647 3.589 0.213) 3.955 3.093 ( 7.457 12.691 1.020) 14.755 3.303 ( -0.164 8.026 3.441) 8.734 3.499 ( 1.705 4.666 -1.150) 5.099 3.577 ( -0.307 1.913 2.224) 2.949 3.627 ( 6.869 1.492 -2.380) 7.421 3.803 ( -2.917 0.521 -4.758) 5.605 3.959 ( 3.422 12.998 0.325) 13.445 4.391 ( -1.919 -9.328 0.351) 9.529 5.284 ( 2.578 8.276 -0.169) 8.670 5.326 ( 2.782 5.290 -0.086) 5.977 6.527 ( -7.487 -30.534 0.831) 31.449 7.820 ( 3.028 -18.390 -2.952) 18.870 8.212 ( 4.039 -15.478 -0.895) 16.021 9.253 ( -19.564 4.650 1.830) 20.192 9.503 ( -10.485 -14.885 1.933) 18.309 9.990 ( -2.548 -39.509 1.579) 39.623 12.042 ( -8.881 -10.413 -0.483) 13.694 12.246 ( -2.949 -23.137 -0.912) 23.342 13.635 ( 1.254 4.337 1.615) 4.795 15.951 ( 2.298 7.358 -1.610) 7.875 16.977 ( 1.769 5.305 7.135) 9.065 17.416 ( 0.619 3.584 -6.087) 7.091 ======================= 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 0.00e+00 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| 3.042 ( 3.094 3.094 1.516) 4.631 3.056 ( 1.646 1.646 1.240) 2.638 3.299 ( 6.452 6.452 2.242) 9.395 3.420 ( 2.534 2.534 5.525) 6.585 3.608 ( 1.228 1.228 0.800) 1.911 3.610 ( 4.225 4.225 -3.272) 6.812 3.659 ( 2.910 2.910 -2.282) 4.706 3.775 ( -3.093 -3.093 -4.572) 6.328 4.144 ( 4.972 4.972 -0.193) 7.034 4.244 ( -4.408 -4.408 -0.104) 6.235 5.398 ( 2.895 2.895 -0.134) 4.097 5.405 ( 2.243 2.243 -0.119) 3.175 6.088 ( -11.827 -11.827 1.194) 16.768 7.628 ( -2.671 -2.671 -5.162) 6.396 8.012 ( -4.831 -4.831 -1.396) 6.973 9.307 ( -5.158 -5.158 2.923) 7.858 9.334 ( -3.623 -3.623 2.723) 5.803 9.382 ( -11.394 -11.394 2.029) 16.241 11.888 ( -7.091 -7.091 -0.612) 10.047 11.892 ( -7.308 -7.308 -0.551) 10.350 13.690 ( 1.286 1.286 1.671) 2.470 16.052 ( 2.544 2.544 -1.821) 4.033 17.045 ( 1.583 1.583 6.322) 6.707 17.457 ( 0.864 0.864 -5.554) 5.686 ======================= 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 0.00e+00 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| 0.639 ( 0.000 -0.000 0.000) 0.000 0.639 ( 0.000 0.000 0.000) 0.000 1.302 ( -0.000 -0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.901 ( -0.000 -0.000 0.000) 0.000 3.196 ( 0.000 -0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 8.624 ( -0.000 -0.000 0.000) 0.000 8.624 ( 0.000 0.000 0.000) 0.000 9.108 ( 0.000 0.000 0.000) 0.000 9.108 ( -0.000 0.000 0.000) 0.000 9.653 ( 0.000 0.000 0.000) 0.000 13.195 ( 0.000 0.000 0.000) 0.000 14.205 ( 0.000 0.000 0.000) 0.000 14.205 ( 0.000 0.000 0.000) 0.000 14.280 ( 0.000 0.000 0.000) 0.000 14.280 ( -0.000 0.000 0.000) 0.000 15.778 ( -0.000 -0.000 0.000) 0.000 16.392 ( 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 0.00e+00 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| 0.871 ( 19.201 0.000 0.000) 19.201 1.015 ( 29.730 0.000 0.000) 29.730 1.093 ( -10.124 0.000 0.000) 10.124 1.688 ( 5.118 0.000 0.000) 5.118 1.958 ( 23.300 0.000 0.000) 23.300 2.925 ( 2.409 0.000 0.000) 2.409 3.063 ( 13.256 0.000 -0.000) 13.256 3.113 ( -3.884 0.000 0.000) 3.884 3.187 ( -0.881 0.000 0.000) 0.881 3.418 ( 11.957 0.000 0.000) 11.957 4.577 ( -27.528 0.000 0.000) 27.528 5.756 ( -9.785 0.000 0.000) 9.785 8.752 ( 12.556 0.000 0.000) 12.556 9.237 ( 12.673 0.000 0.000) 12.673 9.320 ( 18.176 0.000 0.000) 18.176 9.628 ( 76.156 0.000 0.000) 76.156 9.642 ( -0.431 0.000 0.000) 0.431 13.156 ( -3.493 0.000 0.000) 3.493 14.121 ( -10.026 0.000 0.000) 10.026 14.166 ( -3.896 0.000 0.000) 3.896 14.254 ( -2.614 0.000 0.000) 2.614 14.488 ( 19.358 0.000 0.000) 19.358 15.528 ( -20.158 0.000 0.000) 20.158 16.330 ( -6.096 0.000 0.000) 6.096 ======================= 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 0.00e+00 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| 1.038 ( 5.041 0.000 0.000) 5.041 1.283 ( 20.220 0.000 0.000) 20.220 1.639 ( 30.293 0.000 0.000) 30.293 1.817 ( 7.158 0.000 0.000) 7.158 2.470 ( 26.814 0.000 0.000) 26.814 2.994 ( 4.321 0.000 0.000) 4.321 3.086 ( 1.588 0.000 0.000) 1.588 3.161 ( -1.632 0.000 0.000) 1.632 3.313 ( 9.944 0.000 0.000) 9.944 3.686 ( 11.906 0.000 0.000) 11.906 4.151 ( -12.313 0.000 0.000) 12.313 5.510 ( -13.807 0.000 0.000) 13.807 9.109 ( 22.457 0.000 0.000) 22.457 9.475 ( -6.352 0.000 0.000) 6.352 9.601 ( 23.118 0.000 0.000) 23.118 9.866 ( 23.100 0.000 0.000) 23.100 11.009 ( 56.158 0.000 0.000) 56.158 13.075 ( -4.022 0.000 0.000) 4.022 13.725 ( -29.214 0.000 0.000) 29.214 14.048 ( -7.866 0.000 0.000) 7.866 14.177 ( -5.078 0.000 0.000) 5.078 14.952 ( 23.603 0.000 0.000) 23.603 15.224 ( -6.391 0.000 -0.000) 6.391 16.152 ( -11.455 0.000 0.000) 11.455 ======================= 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 0.00e+00 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| 1.259 ( 15.701 0.000 0.000) 15.701 1.649 ( 16.016 0.000 0.000) 16.016 1.956 ( 6.379 0.000 0.000) 6.379 2.164 ( 20.765 0.000 0.000) 20.765 2.981 ( 22.269 0.000 0.000) 22.269 3.092 ( 5.262 0.000 0.000) 5.262 3.123 ( -2.123 0.000 0.000) 2.123 3.167 ( 5.519 0.000 0.000) 5.519 3.449 ( 4.515 0.000 0.000) 4.515 3.717 ( -4.160 0.000 0.000) 4.160 4.232 ( 15.879 0.000 0.000) 15.879 5.238 ( -12.423 0.000 0.000) 12.423 9.223 ( -18.423 0.000 0.000) 18.423 9.620 ( 27.652 0.000 0.000) 27.652 10.139 ( 29.846 0.000 0.000) 29.846 10.316 ( 20.310 0.000 0.000) 20.310 11.871 ( 31.384 0.000 0.000) 31.384 13.024 ( -0.212 0.000 -0.000) 0.212 13.079 ( -31.674 0.000 0.000) 31.674 13.850 ( -11.951 0.000 0.000) 11.951 14.053 ( -7.164 0.000 0.000) 7.164 15.251 ( 7.017 0.000 0.000) 7.017 15.331 ( 12.875 0.000 -0.000) 12.875 15.884 ( -14.764 0.000 0.000) 14.764 ======================= 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 0.00e+00 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| 1.624 ( 19.916 0.000 0.000) 19.916 1.921 ( 11.131 0.000 0.000) 11.131 2.065 ( 4.479 0.000 0.000) 4.479 2.445 ( 7.775 0.000 0.000) 7.775 3.079 ( -2.216 0.000 0.000) 2.216 3.196 ( 4.947 0.000 0.000) 4.947 3.235 ( 0.230 0.000 0.000) 0.230 3.235 ( 1.328 0.000 0.000) 1.328 3.583 ( 9.813 0.000 0.000) 9.813 3.766 ( 9.948 0.000 0.000) 9.948 4.572 ( 16.345 0.000 0.000) 16.345 5.050 ( -5.470 0.000 0.000) 5.470 8.755 ( -27.023 0.000 0.000) 27.023 10.179 ( 27.137 0.000 0.000) 27.137 10.667 ( 14.853 0.000 0.000) 14.853 10.770 ( 32.419 0.000 0.000) 32.419 12.310 ( 13.230 0.000 0.000) 13.230 12.532 ( -22.414 0.000 0.000) 22.414 13.103 ( 8.431 0.000 0.000) 8.431 13.569 ( -16.061 0.000 0.000) 16.061 13.895 ( -8.367 0.000 0.000) 8.367 15.430 ( -5.148 0.000 0.000) 5.148 15.436 ( 10.152 0.000 -0.000) 10.152 15.614 ( -8.816 0.000 -0.000) 8.816 ======================= 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 0.00e+00 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| 2.030 ( 19.870 0.000 0.000) 19.870 2.098 ( 6.569 0.000 0.000) 6.569 2.135 ( 2.532 0.000 0.000) 2.532 2.526 ( 1.539 0.000 0.000) 1.539 3.038 ( -1.759 0.000 0.000) 1.759 3.141 ( -8.380 0.000 0.000) 8.380 3.215 ( -1.283 0.000 0.000) 1.283 3.282 ( 3.476 0.000 0.000) 3.476 3.733 ( 3.951 0.000 0.000) 3.951 4.019 ( 12.620 0.000 0.000) 12.620 4.853 ( 11.171 0.000 0.000) 11.171 5.024 ( 1.954 0.000 0.000) 1.954 8.217 ( -24.482 0.000 0.000) 24.482 10.668 ( 20.548 0.000 0.000) 20.548 10.917 ( 10.007 0.000 0.000) 10.007 11.411 ( 30.823 0.000 0.000) 30.823 12.176 ( -13.343 0.000 0.000) 13.343 12.464 ( 3.942 0.000 0.000) 3.942 13.210 ( -19.505 0.000 0.000) 19.505 13.320 ( 11.485 0.000 0.000) 11.485 13.731 ( -7.557 0.000 0.000) 7.557 15.196 ( -13.086 0.000 0.000) 13.086 15.526 ( -3.277 0.000 0.000) 3.277 15.622 ( 7.783 0.000 -0.000) 7.783 ======================= 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 0.00e+00 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| 2.169 ( 0.809 0.000 0.000) 0.809 2.185 ( 2.192 0.000 0.000) 2.192 2.374 ( 12.165 0.000 0.000) 12.165 2.540 ( 0.270 0.000 -0.000) 0.270 2.957 ( -7.979 0.000 0.000) 7.979 3.012 ( -0.689 0.000 0.000) 0.689 3.196 ( -0.526 0.000 0.000) 0.526 3.331 ( 1.245 0.000 0.000) 1.245 3.766 ( 0.260 0.000 0.000) 0.260 4.205 ( 5.059 0.000 0.000) 5.059 5.007 ( 3.936 0.000 0.000) 3.936 5.072 ( 1.732 0.000 0.000) 1.732 7.857 ( -9.782 0.000 0.000) 9.782 10.962 ( 7.891 0.000 0.000) 7.891 11.060 ( 3.905 0.000 0.000) 3.905 11.953 ( 20.115 0.000 0.000) 20.115 11.993 ( -4.795 0.000 0.000) 4.795 12.510 ( 1.011 0.000 0.000) 1.011 12.825 ( -16.086 0.000 0.000) 16.086 13.500 ( 5.247 0.000 0.000) 5.247 13.616 ( -3.268 0.000 0.000) 3.268 14.995 ( -5.776 0.000 0.000) 5.776 15.470 ( -1.753 0.000 0.000) 1.753 15.731 ( 2.828 0.000 -0.000) 2.828 ======================= 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 0.00e+00 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| 0.822 ( 8.075 8.075 0.000) 11.420 1.020 ( -3.662 -3.662 0.000) 5.179 1.422 ( 26.318 26.318 0.000) 37.219 1.765 ( 6.365 6.365 0.000) 9.001 2.134 ( 16.022 16.022 0.000) 22.659 2.955 ( 2.680 2.680 0.000) 3.790 3.008 ( -4.775 -4.775 0.000) 6.753 3.177 ( 9.755 9.755 0.000) 13.796 3.359 ( 7.827 7.827 0.000) 11.069 3.429 ( 4.889 4.889 0.000) 6.915 4.383 ( -15.433 -15.433 0.000) 21.826 5.676 ( -7.719 -7.719 0.000) 10.916 8.638 ( 0.419 0.419 0.000) 0.593 9.032 ( -4.009 -4.009 0.000) 5.669 9.616 ( -2.244 -2.244 0.000) 3.173 9.775 ( 27.164 27.164 0.000) 38.415 10.408 ( 56.522 56.522 0.000) 79.934 13.105 ( -4.727 -4.727 0.000) 6.685 14.052 ( -7.707 -7.707 0.000) 10.900 14.063 ( -10.766 -10.766 0.000) 15.225 14.123 ( -7.565 -7.565 0.000) 10.698 14.796 ( 23.460 23.460 0.000) 33.178 15.394 ( -9.596 -9.596 0.000) 13.570 16.275 ( -5.432 -5.432 0.000) 7.682 ======================= 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 0.00e+00 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| 1.050 ( 7.318 2.366 0.000) 7.691 1.146 ( 20.589 -4.488 0.000) 21.073 1.916 ( 8.288 8.739 0.000) 12.044 1.947 ( 24.758 21.880 0.000) 33.041 2.532 ( 22.371 6.253 0.000) 23.228 2.950 ( -1.067 -6.135 0.000) 6.227 3.027 ( 4.416 3.052 0.000) 5.368 3.371 ( 8.021 5.186 0.000) 9.551 3.385 ( 0.015 14.092 -0.000) 14.092 3.679 ( 12.231 -0.303 0.000) 12.235 4.113 ( -7.596 -3.153 0.000) 8.225 5.467 ( -12.392 -4.326 0.000) 13.125 8.836 ( 17.713 -18.079 0.000) 25.310 9.099 ( 9.263 -22.765 0.000) 24.577 9.529 ( -6.298 -3.047 0.000) 6.996 10.316 ( 25.361 25.962 0.000) 36.293 11.451 ( 43.896 34.447 0.000) 55.799 12.991 ( -5.964 -8.057 0.000) 10.024 13.634 ( -28.135 -9.055 0.000) 29.557 13.894 ( -9.875 -13.934 0.000) 17.078 13.978 ( -7.277 -13.826 0.000) 15.624 15.287 ( 22.680 25.403 0.000) 34.054 15.298 ( 1.385 7.226 -0.000) 7.358 16.120 ( -9.673 -2.813 0.000) 10.074 ======================= 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 0.00e+00 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| 1.293 ( 15.962 3.913 0.000) 16.435 1.553 ( 18.799 -5.349 0.000) 19.545 2.079 ( 7.631 11.119 0.000) 13.486 2.369 ( 16.305 16.105 0.000) 22.918 2.952 ( 0.814 -7.406 0.000) 7.450 2.974 ( 19.440 -0.198 0.000) 19.441 3.130 ( 6.189 3.132 0.000) 6.936 3.386 ( -0.517 10.761 0.000) 10.774 3.480 ( 3.357 2.985 0.000) 4.492 3.755 ( 0.111 5.059 0.000) 5.060 4.237 ( 16.107 0.625 0.000) 16.119 5.213 ( -12.003 -2.507 0.000) 12.262 9.172 ( -11.834 -7.713 0.000) 14.126 9.286 ( 25.966 -27.312 0.000) 37.685 9.524 ( 14.008 -31.778 0.000) 34.728 10.764 ( 19.286 18.096 0.000) 26.447 12.139 ( 24.871 21.684 0.000) 32.997 12.899 ( -2.039 -12.150 0.000) 12.320 13.057 ( -26.812 -1.649 0.000) 26.862 13.661 ( -13.420 -16.758 0.000) 21.469 13.823 ( -8.146 -16.891 0.000) 18.753 15.421 ( 9.587 14.824 0.000) 17.655 15.600 ( 5.569 15.323 0.000) 16.304 15.929 ( -6.763 9.014 0.000) 11.269 ======================= 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 0.00e+00 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| 1.656 ( 19.617 3.690 0.000) 19.961 1.874 ( 13.026 -2.615 0.000) 13.285 2.212 ( 5.538 13.352 0.000) 14.455 2.585 ( 5.896 11.510 0.000) 12.932 2.963 ( -0.120 -6.583 0.000) 6.584 3.180 ( 3.387 -0.066 0.000) 3.388 3.287 ( 4.471 3.095 0.000) 5.438 3.349 ( -2.506 6.435 0.000) 6.906 3.573 ( 7.624 -0.549 0.000) 7.644 3.869 ( 10.888 10.305 0.000) 14.991 4.578 ( 16.339 0.706 0.000) 16.354 5.026 ( -5.685 -2.309 0.000) 6.136 8.762 ( -25.434 0.395 0.000) 25.437 9.832 ( 27.449 -30.505 0.000) 41.037 9.915 ( 21.227 -45.428 0.000) 50.142 11.106 ( 15.389 4.734 0.000) 16.100 12.443 ( 6.499 7.838 0.000) 10.182 12.616 ( -16.854 8.385 0.000) 18.825 12.945 ( 5.532 -13.864 0.000) 14.927 13.358 ( -16.657 -18.351 0.000) 24.783 13.667 ( -6.562 -15.897 0.000) 17.198 15.480 ( -12.493 0.626 0.000) 12.509 15.637 ( 10.968 17.438 0.000) 20.600 15.905 ( 0.605 26.633 -0.000) 26.640 ======================= 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 0.00e+00 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| 2.052 ( 19.046 3.108 0.000) 19.298 2.074 ( 7.039 -0.816 0.000) 7.086 2.301 ( 3.425 14.755 0.000) 15.147 2.652 ( 1.800 10.659 0.000) 10.810 2.947 ( -1.179 -5.533 0.000) 5.657 3.149 ( -6.385 1.117 0.000) 6.482 3.309 ( -1.347 6.231 0.000) 6.375 3.329 ( 2.055 4.005 0.000) 4.501 3.708 ( 4.097 -2.318 0.000) 4.707 4.115 ( 11.741 9.250 0.000) 14.947 4.859 ( 11.165 0.664 0.000) 11.185 4.994 ( 1.691 -2.921 0.000) 3.375 8.249 ( -23.445 2.952 0.000) 23.630 10.306 ( 16.613 -45.204 0.000) 48.160 10.344 ( 22.421 -29.305 0.000) 36.899 11.394 ( 13.193 -14.449 0.000) 19.566 12.380 ( -6.545 16.793 0.000) 18.023 12.507 ( 2.010 -1.982 0.000) 2.823 12.986 ( -3.551 -26.727 0.000) 26.962 13.001 ( -18.591 -16.608 -0.000) 24.928 13.614 ( 1.759 -7.247 0.000) 7.457 15.228 ( -11.327 3.142 0.000) 11.755 15.832 ( 8.010 18.210 0.000) 19.894 15.887 ( -2.002 29.003 -0.000) 29.072 ======================= 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 0.00e+00 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| 2.164 ( 2.143 -0.433 0.000) 2.186 2.320 ( 3.126 13.320 0.000) 13.681 2.403 ( 9.196 3.991 0.000) 10.024 2.676 ( 0.658 11.586 -0.000) 11.604 2.927 ( -0.615 -5.346 0.000) 5.382 2.992 ( -6.944 3.365 0.000) 7.717 3.292 ( -0.450 6.487 0.000) 6.502 3.363 ( 0.973 3.033 0.000) 3.186 3.746 ( 0.455 -1.879 0.000) 1.933 4.288 ( 4.706 8.025 0.000) 9.303 5.012 ( 3.936 0.643 0.000) 3.989 5.041 ( 1.749 -3.148 0.000) 3.601 7.904 ( -9.423 4.336 0.000) 10.372 10.542 ( 6.234 -40.243 0.000) 40.723 10.676 ( 9.240 -26.026 0.000) 27.618 11.600 ( 5.960 -31.813 0.000) 32.366 12.372 ( 6.089 18.545 0.000) 19.519 12.558 ( 2.755 0.357 0.000) 2.778 12.639 ( -16.266 -10.343 0.000) 19.276 12.856 ( -6.276 -44.041 0.000) 44.486 13.677 ( 2.573 -3.718 0.000) 4.521 15.063 ( -4.517 6.681 0.000) 8.065 15.849 ( -1.268 30.106 0.000) 30.132 15.943 ( 2.872 18.371 -0.000) 18.594 ======================= 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 0.00e+00 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| 1.170 ( 9.836 9.836 0.000) 13.911 1.220 ( 11.452 11.452 0.000) 16.195 2.123 ( 11.162 11.162 0.000) 15.786 2.379 ( 19.755 19.755 0.000) 27.938 2.718 ( 11.976 11.976 0.000) 16.937 2.865 ( -2.406 -2.406 0.000) 3.402 3.106 ( 4.590 4.590 0.000) 6.491 3.483 ( 5.113 5.113 0.000) 7.231 3.565 ( 0.060 0.060 -0.000) 0.085 3.778 ( 12.429 12.429 0.000) 17.577 4.073 ( 1.334 1.334 0.000) 1.887 5.335 ( -8.712 -8.712 0.000) 12.321 8.619 ( -1.893 -1.893 0.000) 2.676 8.763 ( -9.617 -9.617 0.000) 13.601 9.429 ( -7.641 -7.641 0.000) 10.806 10.744 ( 15.705 15.705 0.000) 22.210 12.124 ( 29.905 29.905 0.000) 42.292 12.779 ( -12.211 -12.211 0.000) 17.268 13.367 ( -16.562 -16.562 0.000) 23.422 13.576 ( -16.220 -16.220 0.000) 22.939 13.721 ( -11.587 -11.587 0.000) 16.387 15.498 ( 12.176 12.176 0.000) 17.219 15.706 ( 9.854 9.854 0.000) 13.936 16.108 ( 5.690 5.690 0.000) 8.047 ======================= 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 0.00e+00 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| 1.432 ( 15.788 9.988 0.000) 18.682 1.536 ( 18.006 4.489 0.000) 18.557 2.345 ( 10.675 14.239 0.000) 17.796 2.685 ( 9.308 12.287 0.000) 15.415 2.858 ( 2.190 -0.562 0.000) 2.261 2.988 ( 13.840 1.830 0.000) 13.960 3.205 ( 5.274 4.326 0.000) 6.821 3.511 ( -3.621 2.108 0.000) 4.190 3.555 ( 2.087 4.035 -0.000) 4.543 3.975 ( 7.300 15.982 0.000) 17.570 4.268 ( 16.471 2.905 0.000) 16.725 5.135 ( -10.385 -5.240 0.000) 11.632 8.719 ( 4.606 -28.766 0.000) 29.132 8.752 ( 14.097 -22.423 -0.000) 26.486 9.199 ( -15.527 -8.027 0.000) 17.479 10.939 ( 4.371 -0.200 0.000) 4.376 12.477 ( -8.226 -7.032 0.000) 10.822 12.661 ( 13.993 6.389 0.000) 15.383 13.040 ( -15.361 -0.308 0.000) 15.364 13.260 ( -14.815 -21.393 0.000) 26.022 13.511 ( -9.203 -13.790 0.000) 16.579 15.667 ( -8.222 -3.312 0.000) 8.864 15.764 ( 13.840 18.037 0.000) 22.735 16.323 ( 10.442 22.622 0.000) 24.916 ======================= 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 0.00e+00 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| 1.783 ( 18.723 8.926 0.000) 20.742 1.878 ( 14.964 3.657 0.000) 15.404 2.537 ( 8.250 17.605 0.000) 19.442 2.772 ( 2.011 2.267 0.000) 3.031 2.924 ( 2.447 6.509 0.000) 6.954 3.192 ( 4.716 0.381 0.000) 4.731 3.327 ( 6.547 1.406 0.000) 6.697 3.452 ( -2.040 4.234 0.000) 4.700 3.590 ( 2.398 2.583 0.000) 3.524 4.152 ( 10.479 16.768 0.000) 19.773 4.610 ( 16.179 2.696 0.000) 16.402 4.959 ( -6.163 -4.311 0.000) 7.522 8.747 ( -18.118 -3.624 0.000) 18.477 8.983 ( 10.297 -44.523 0.000) 45.698 9.137 ( 23.123 -35.259 0.000) 42.165 10.958 ( -1.679 -16.208 0.000) 16.295 12.239 ( -12.358 -27.343 0.000) 30.006 12.715 ( -17.779 -11.293 0.000) 21.063 12.862 ( 1.557 5.339 0.000) 5.561 13.036 ( -6.900 -1.815 0.000) 7.135 13.394 ( -0.896 -11.688 0.000) 11.723 15.482 ( -9.140 0.385 0.000) 9.148 16.030 ( 12.210 20.056 0.000) 23.481 16.456 ( 3.100 25.366 0.000) 25.555 ======================= 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 0.00e+00 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| 2.110 ( 8.105 4.868 0.000) 9.455 2.159 ( 18.111 7.492 0.000) 19.600 2.669 ( 4.814 20.568 0.000) 21.124 2.813 ( 2.108 0.256 0.000) 2.123 2.944 ( 0.131 9.578 0.000) 9.579 3.190 ( -4.084 2.740 0.000) 4.918 3.412 ( 2.237 3.450 0.000) 4.112 3.424 ( -0.962 5.168 0.000) 5.257 3.660 ( 3.390 -1.647 0.000) 3.769 4.365 ( 9.770 14.870 0.000) 17.792 4.887 ( 11.018 2.339 0.000) 11.264 4.909 ( 0.788 -5.459 0.000) 5.516 8.306 ( -20.929 1.303 0.000) 20.969 9.323 ( 19.454 -50.313 0.000) 53.943 9.628 ( 24.397 -39.186 0.000) 46.160 10.879 ( -6.393 -32.740 0.000) 33.358 11.993 ( -12.148 -40.836 0.000) 42.605 12.365 ( -15.547 -22.833 0.000) 27.624 12.758 ( -8.551 -2.033 0.000) 8.789 12.954 ( -2.104 14.967 0.000) 15.114 13.448 ( 3.987 -10.169 0.000) 10.923 15.328 ( -5.890 6.879 0.000) 9.056 16.237 ( 8.134 20.223 0.000) 21.797 16.473 ( -0.704 26.846 -0.000) 26.855 ======================= 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 0.00e+00 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| 2.211 ( 2.330 5.486 0.000) 5.960 2.465 ( 10.441 5.666 0.000) 11.879 2.726 ( 0.782 22.404 0.000) 22.418 2.844 ( 0.729 -1.574 0.000) 1.735 2.948 ( 0.307 13.472 0.000) 13.476 3.079 ( -4.955 4.826 0.000) 6.917 3.409 ( -0.414 5.098 0.000) 5.115 3.440 ( 0.670 4.239 0.000) 4.291 3.700 ( 0.813 -2.231 0.000) 2.375 4.509 ( 3.927 13.360 0.000) 13.925 4.946 ( 1.655 -6.222 0.000) 6.438 5.038 ( 3.884 2.116 0.000) 4.423 7.997 ( -8.482 3.159 0.000) 9.051 9.670 ( 11.989 -43.855 0.000) 45.464 10.028 ( 12.489 -36.431 0.000) 38.512 10.724 ( -6.857 -51.872 0.000) 52.323 11.779 ( -7.339 -53.136 0.000) 53.640 12.143 ( -5.800 -24.063 0.000) 24.752 12.618 ( -4.091 -2.578 0.000) 4.836 12.931 ( -0.488 21.040 0.000) 21.046 13.505 ( 1.451 -12.770 0.000) 12.852 15.251 ( -1.831 11.644 0.000) 11.787 16.348 ( 2.821 19.966 0.000) 20.165 16.454 ( -0.726 27.735 -0.000) 27.745 ======================= 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 0.00e+00 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| 1.683 ( 14.706 14.706 0.000) 20.797 1.727 ( 13.631 13.631 0.000) 19.278 2.622 ( 13.101 13.101 0.000) 18.527 2.755 ( -0.280 -0.280 0.000) 0.396 2.990 ( 8.195 8.195 0.000) 11.590 3.057 ( 5.095 5.095 0.000) 7.206 3.300 ( 4.928 4.928 0.000) 6.970 3.526 ( 0.291 0.291 0.000) 0.411 3.624 ( 2.570 2.570 -0.000) 3.635 4.306 ( 13.305 13.305 0.000) 18.815 4.386 ( 11.465 11.465 0.000) 16.214 5.005 ( -7.552 -7.552 0.000) 10.680 8.267 ( -14.785 -14.785 0.000) 20.909 8.464 ( -5.564 -5.564 0.000) 7.869 8.989 ( -14.004 -14.004 0.000) 19.805 10.819 ( -9.844 -9.844 0.000) 13.921 12.081 ( -22.684 -22.684 0.000) 32.081 12.737 ( -25.691 -25.691 0.000) 36.332 12.928 ( 10.206 10.206 0.000) 14.433 13.125 ( 3.454 3.454 0.000) 4.884 13.261 ( -11.028 -11.028 0.000) 15.596 15.581 ( -4.379 -4.379 0.000) 6.192 16.112 ( 16.206 16.206 0.000) 22.918 16.691 ( 13.460 13.460 0.000) 19.035 ======================= 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 0.00e+00 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| 2.006 ( 17.140 13.107 0.000) 21.577 2.027 ( 14.828 10.973 0.000) 18.447 2.764 ( 1.395 -0.263 0.000) 1.419 2.869 ( 11.438 14.594 0.000) 18.543 3.102 ( 3.442 7.980 0.000) 8.690 3.174 ( 5.685 -1.314 0.000) 5.835 3.392 ( 4.024 5.201 0.000) 6.576 3.530 ( -0.049 3.575 0.000) 3.575 3.659 ( 1.095 3.620 -0.000) 3.783 4.501 ( 9.199 17.261 0.000) 19.559 4.696 ( 15.461 6.003 0.000) 16.585 4.856 ( -6.365 -5.866 0.000) 8.656 8.141 ( 1.368 -34.995 0.000) 35.021 8.527 ( 11.264 -23.589 0.000) 26.140 8.645 ( -18.659 -10.090 0.000) 21.213 10.589 ( -13.291 -18.080 0.000) 22.439 11.624 ( -22.760 -31.595 0.000) 38.939 12.208 ( -25.694 -31.498 0.000) 40.649 12.923 ( -10.663 -0.636 0.000) 10.682 13.163 ( 1.460 -12.080 -0.000) 12.168 13.202 ( 3.635 10.297 0.000) 10.920 15.514 ( -2.075 2.893 0.000) 3.560 16.400 ( 12.305 16.369 0.000) 20.478 16.870 ( 4.973 15.633 0.000) 16.405 ======================= 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 0.00e+00 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| 2.272 ( 8.904 11.015 0.000) 14.164 2.348 ( 16.261 11.255 0.000) 19.776 2.807 ( 2.537 0.759 0.000) 2.648 3.061 ( 7.157 16.276 0.000) 17.780 3.157 ( 2.549 9.519 0.000) 9.855 3.243 ( 0.468 2.566 0.000) 2.609 3.463 ( 3.314 3.255 0.000) 4.645 3.520 ( -0.981 4.383 0.000) 4.491 3.674 ( 0.501 2.876 -0.000) 2.919 4.679 ( 7.929 15.740 0.000) 17.625 4.781 ( -0.951 -7.201 0.000) 7.264 4.960 ( 10.445 4.984 0.000) 11.573 8.114 ( -12.011 -30.743 0.000) 33.006 8.490 ( 12.191 -22.532 0.000) 25.619 8.873 ( 21.639 -33.954 0.000) 40.264 10.238 ( -22.920 -27.598 0.000) 35.875 11.168 ( -22.569 -39.607 0.000) 45.586 11.772 ( -16.306 -34.415 0.000) 38.082 12.677 ( -11.946 -6.520 0.000) 13.609 13.183 ( 0.048 -16.561 0.000) 16.561 13.261 ( 2.204 13.457 0.000) 13.637 15.496 ( 0.113 9.510 0.000) 9.511 16.600 ( 7.517 15.494 0.000) 17.222 16.919 ( 0.633 17.423 0.000) 17.434 ======================= 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 0.00e+00 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| 2.383 ( 2.561 11.386 0.000) 11.670 2.614 ( 8.542 9.355 0.000) 12.668 2.846 ( 1.051 1.950 0.000) 2.215 3.138 ( 0.241 7.865 0.000) 7.869 3.204 ( 1.688 11.259 -0.000) 11.385 3.216 ( -1.084 18.291 0.000) 18.323 3.498 ( -0.843 3.836 0.000) 3.928 3.519 ( 1.750 3.423 -0.000) 3.844 3.678 ( -0.044 0.485 0.000) 0.487 4.794 ( 1.146 -8.844 -0.000) 8.918 4.795 ( 3.189 14.573 0.000) 14.918 5.103 ( 3.666 4.383 0.000) 5.714 7.883 ( -7.049 -19.669 0.000) 20.895 8.922 ( 25.026 -27.883 0.000) 37.467 9.287 ( 15.119 -35.998 0.000) 39.045 9.695 ( -27.687 -45.088 0.000) 52.911 10.767 ( -14.146 -46.080 0.000) 48.202 11.570 ( -4.480 -33.112 0.000) 33.414 12.497 ( -5.025 -9.199 0.000) 10.482 13.176 ( -0.340 -19.835 0.000) 19.838 13.290 ( 0.710 14.655 0.000) 14.672 15.504 ( 0.373 12.979 0.000) 12.984 16.700 ( 2.507 14.746 0.000) 14.958 16.919 ( -0.227 18.437 0.000) 18.439 ======================= 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 0.00e+00 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| 2.288 ( 13.849 13.849 0.000) 19.586 2.296 ( 15.394 15.394 0.000) 21.771 2.784 ( 2.255 2.255 0.000) 3.189 3.114 ( 10.692 10.692 0.000) 15.121 3.183 ( 2.226 2.226 0.000) 3.148 3.226 ( 4.758 4.758 0.000) 6.728 3.514 ( 6.315 6.315 0.000) 8.930 3.585 ( 1.606 1.606 0.000) 2.272 3.718 ( 2.120 2.120 -0.000) 2.999 4.731 ( -6.257 -6.257 0.000) 8.849 4.805 ( 11.192 11.192 0.000) 15.828 4.857 ( 11.013 11.013 0.000) 15.574 7.607 ( -18.045 -18.045 0.000) 25.520 8.242 ( -4.385 -4.385 0.000) 6.201 8.371 ( -15.521 -15.521 0.000) 21.950 10.269 ( -15.090 -15.090 0.000) 21.341 11.007 ( -29.635 -29.635 0.000) 41.910 11.545 ( -32.775 -32.775 0.000) 46.351 12.820 ( -11.413 -11.413 0.000) 16.141 12.919 ( -9.535 -9.535 0.000) 13.485 13.375 ( 6.804 6.804 0.000) 9.623 15.594 ( 4.795 4.795 0.000) 6.782 16.678 ( 11.255 11.255 0.000) 15.918 17.092 ( 7.081 7.081 0.000) 10.014 ======================= 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 0.00e+00 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| 2.530 ( 9.237 13.877 0.000) 16.670 2.603 ( 14.521 13.834 0.000) 20.056 2.849 ( 3.853 3.167 0.000) 4.987 3.220 ( 0.929 3.059 0.000) 3.197 3.311 ( 4.099 6.102 0.000) 7.351 3.344 ( 11.864 5.516 0.000) 13.084 3.592 ( -0.764 2.608 0.000) 2.718 3.617 ( 3.474 11.417 0.000) 11.934 3.740 ( -0.073 2.924 -0.000) 2.925 4.628 ( -3.411 -7.752 0.000) 8.469 4.972 ( 6.742 13.058 0.000) 14.696 5.081 ( 9.350 6.800 0.000) 11.561 7.372 ( -7.778 -34.396 0.000) 35.265 8.152 ( -2.280 -17.569 0.000) 17.716 8.337 ( 12.608 -18.346 0.000) 22.260 9.864 ( -28.082 -10.074 0.000) 29.834 10.440 ( -26.765 -32.583 0.000) 42.166 11.013 ( -17.564 -40.458 0.000) 44.106 12.514 ( -15.700 -9.038 0.000) 18.115 12.792 ( -4.690 -21.779 0.000) 22.279 13.477 ( 3.540 8.222 0.000) 8.952 15.689 ( 4.213 9.152 0.000) 10.075 16.853 ( 6.357 9.871 0.000) 11.741 17.178 ( 2.140 8.899 0.000) 9.153 ======================= 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 0.00e+00 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| 2.646 ( 2.631 13.995 0.000) 14.240 2.837 ( 7.357 12.616 0.000) 14.605 2.913 ( 1.910 4.350 0.000) 4.751 3.212 ( -1.123 3.860 0.000) 4.020 3.387 ( 2.782 6.953 0.000) 7.489 3.551 ( 7.591 4.523 0.000) 8.837 3.565 ( -1.434 2.756 0.000) 3.107 3.650 ( 0.040 16.538 0.000) 16.538 3.714 ( -2.207 2.441 -0.000) 3.291 4.599 ( -0.066 -10.321 0.000) 10.321 5.071 ( 2.697 12.485 0.000) 12.773 5.209 ( 3.275 5.918 0.000) 6.763 7.243 ( -4.236 -37.914 0.000) 38.150 8.346 ( 18.029 -32.965 0.000) 37.573 8.639 ( 12.733 -27.602 0.000) 30.398 9.211 ( -30.621 -3.519 0.000) 30.822 9.982 ( -15.768 -31.457 0.000) 35.188 10.827 ( -3.303 -40.362 0.000) 40.497 12.274 ( -6.824 -12.301 0.000) 14.067 12.726 ( -1.744 -24.472 0.000) 24.534 13.523 ( 1.072 8.756 0.000) 8.822 15.749 ( 1.636 11.039 0.000) 11.160 16.936 ( 2.030 8.956 0.000) 9.183 17.199 ( 0.314 9.927 0.000) 9.932 ======================= 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 0.00e+00 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| 2.783 ( 10.120 10.120 0.000) 14.312 2.884 ( 13.534 13.534 0.000) 19.140 2.925 ( 4.241 4.241 0.000) 5.998 3.303 ( 4.161 4.161 0.000) 5.884 3.415 ( 4.495 4.495 0.000) 6.357 3.444 ( 6.158 6.158 0.000) 8.709 3.620 ( 0.192 0.192 0.000) 0.272 3.774 ( 0.313 0.313 -0.000) 0.443 3.835 ( 9.078 9.078 0.000) 12.838 4.483 ( -6.325 -6.325 0.000) 8.945 5.182 ( 7.522 7.522 0.000) 10.638 5.221 ( 6.905 6.905 0.000) 9.764 6.819 ( -20.751 -20.751 0.000) 29.346 7.847 ( -9.973 -9.973 0.000) 14.104 8.148 ( -1.357 -1.357 0.000) 1.919 9.703 ( -12.406 -12.406 0.000) 17.545 9.874 ( -23.577 -23.577 0.000) 33.343 10.252 ( -29.247 -29.247 0.000) 41.362 12.329 ( -12.785 -12.785 0.000) 18.080 12.365 ( -15.319 -15.319 0.000) 21.665 13.599 ( 4.154 4.154 0.000) 5.874 15.847 ( 6.349 6.349 0.000) 8.978 17.002 ( 5.180 5.180 0.000) 7.326 17.297 ( 3.457 3.457 0.000) 4.889 ======================= 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 0.00e+00 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| 2.906 ( 2.573 11.052 0.000) 11.347 3.004 ( 2.674 4.253 0.000) 5.024 3.103 ( 6.867 13.251 0.000) 14.924 3.339 ( 0.014 8.815 0.000) 8.815 3.492 ( 2.819 3.868 0.000) 4.786 3.597 ( 7.113 1.560 0.000) 7.282 3.606 ( -1.150 1.348 0.000) 1.772 3.745 ( -2.974 0.484 -0.000) 3.013 3.962 ( 3.298 12.703 0.000) 13.124 4.395 ( -2.124 -9.590 0.000) 9.822 5.282 ( 2.577 8.346 0.000) 8.734 5.325 ( 2.806 5.251 0.000) 5.954 6.536 ( -7.299 -30.251 0.000) 31.119 7.790 ( 2.141 -19.482 0.000) 19.600 8.203 ( 3.795 -15.804 0.000) 16.253 9.272 ( -19.524 5.407 0.000) 20.258 9.523 ( -10.129 -14.533 0.000) 17.715 10.007 ( -2.058 -39.276 0.000) 39.330 12.037 ( -8.811 -10.511 0.000) 13.716 12.236 ( -2.986 -22.916 0.000) 23.110 13.652 ( 1.237 4.388 0.000) 4.559 15.934 ( 2.248 7.203 0.000) 7.545 17.068 ( 1.577 4.461 0.000) 4.731 17.336 ( 0.790 4.214 0.000) 4.287 ======================= 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 0.00e+00 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| 3.058 ( 3.438 3.438 0.000) 4.862 3.069 ( 2.259 2.259 0.000) 3.195 3.322 ( 6.910 6.910 0.000) 9.773 3.510 ( 5.657 5.657 0.000) 8.000 3.548 ( 1.587 1.587 -0.000) 2.244 3.620 ( 0.154 0.154 0.000) 0.218 3.634 ( 2.964 2.964 0.000) 4.192 3.721 ( -3.015 -3.015 -0.000) 4.264 4.142 ( 4.844 4.844 0.000) 6.850 4.243 ( -4.606 -4.606 -0.000) 6.514 5.397 ( 2.896 2.896 0.000) 4.096 5.404 ( 2.236 2.236 0.000) 3.162 6.101 ( -11.728 -11.728 0.000) 16.586 7.575 ( -3.584 -3.584 0.000) 5.068 7.997 ( -4.984 -4.984 0.000) 7.048 9.338 ( -5.045 -5.045 0.000) 7.134 9.363 ( -2.889 -2.889 -0.000) 4.086 9.401 ( -11.381 -11.381 0.000) 16.095 11.881 ( -7.019 -7.019 0.000) 9.926 11.886 ( -7.303 -7.303 0.000) 10.328 13.707 ( 1.299 1.299 0.000) 1.838 16.032 ( 2.485 2.485 0.000) 3.515 17.124 ( 1.308 1.308 -0.000) 1.849 17.386 ( 1.066 1.066 0.000) 1.508 =================== 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 2177.101 2177.101 586.860 -0.000 -0.000 0.000 3/24336 20.0 742.458 742.458 120.609 -0.000 -0.000 0.000 3/24336 30.0 297.782 297.782 32.885 0.000 -0.000 0.000 3/24336 40.0 170.244 170.244 15.907 0.000 -0.000 0.000 3/24336 50.0 116.541 116.541 10.245 0.000 -0.000 0.000 3/24336 60.0 87.659 87.659 7.555 0.000 -0.000 0.000 3/24336 70.0 69.624 69.624 5.984 0.000 -0.000 0.000 3/24336 80.0 57.283 57.283 4.947 0.000 -0.000 0.000 3/24336 90.0 48.343 48.343 4.210 0.000 -0.000 0.000 3/24336 100.0 41.615 41.615 3.659 0.000 -0.000 0.000 3/24336 110.0 36.408 36.408 3.233 0.000 -0.000 0.000 3/24336 120.0 32.290 32.290 2.895 0.000 -0.000 0.000 3/24336 130.0 28.971 28.971 2.622 0.000 -0.000 0.000 3/24336 140.0 26.251 26.251 2.398 0.000 -0.000 0.000 3/24336 150.0 23.991 23.991 2.210 0.000 -0.000 0.000 3/24336 160.0 22.086 22.086 2.050 0.000 -0.000 0.000 3/24336 170.0 20.464 20.464 1.914 0.000 -0.000 0.000 3/24336 180.0 19.066 19.066 1.795 0.000 -0.000 0.000 3/24336 190.0 17.851 17.851 1.691 0.000 -0.000 0.000 3/24336 200.0 16.785 16.785 1.600 0.000 -0.000 0.000 3/24336 210.0 15.842 15.842 1.518 0.000 -0.000 0.000 3/24336 220.0 15.003 15.003 1.445 0.000 -0.000 0.000 3/24336 230.0 14.251 14.251 1.379 0.000 -0.000 0.000 3/24336 240.0 13.574 13.574 1.319 0.000 -0.000 0.000 3/24336 250.0 12.960 12.960 1.265 0.000 -0.000 0.000 3/24336 260.0 12.401 12.401 1.215 0.000 -0.000 0.000 3/24336 270.0 11.890 11.890 1.169 0.000 -0.000 0.000 3/24336 280.0 11.421 11.421 1.127 0.000 -0.000 0.000 3/24336 290.0 10.989 10.989 1.088 0.000 -0.000 0.000 3/24336 300.0 10.590 10.590 1.051 0.000 -0.000 0.000 3/24336 310.0 10.219 10.219 1.017 0.000 -0.000 0.000 3/24336 320.0 9.874 9.874 0.985 0.000 -0.000 0.000 3/24336 330.0 9.553 9.553 0.955 0.000 -0.000 0.000 3/24336 340.0 9.252 9.252 0.927 0.000 -0.000 0.000 3/24336 350.0 8.971 8.971 0.901 0.000 -0.000 0.000 3/24336 360.0 8.706 8.706 0.876 0.000 -0.000 0.000 3/24336 370.0 8.457 8.457 0.853 0.000 -0.000 0.000 3/24336 380.0 8.222 8.222 0.831 0.000 -0.000 0.000 3/24336 390.0 8.001 8.001 0.810 0.000 -0.000 0.000 3/24336 400.0 7.791 7.791 0.790 0.000 -0.000 0.000 3/24336 410.0 7.592 7.592 0.771 0.000 -0.000 0.000 3/24336 420.0 7.403 7.403 0.753 0.000 -0.000 0.000 3/24336 430.0 7.224 7.224 0.735 0.000 -0.000 0.000 3/24336 440.0 7.053 7.053 0.719 0.000 -0.000 0.000 3/24336 450.0 6.891 6.891 0.703 0.000 -0.000 0.000 3/24336 460.0 6.736 6.736 0.688 0.000 -0.000 0.000 3/24336 470.0 6.587 6.587 0.674 0.000 -0.000 0.000 3/24336 480.0 6.446 6.446 0.660 0.000 -0.000 0.000 3/24336 490.0 6.310 6.310 0.647 0.000 -0.000 0.000 3/24336 500.0 6.180 6.180 0.634 0.000 -0.000 0.000 3/24336 510.0 6.056 6.056 0.622 0.000 -0.000 0.000 3/24336 520.0 5.936 5.936 0.610 0.000 -0.000 0.000 3/24336 530.0 5.821 5.821 0.599 0.000 -0.000 0.000 3/24336 540.0 5.711 5.711 0.588 0.000 -0.000 0.000 3/24336 550.0 5.605 5.605 0.577 0.000 -0.000 0.000 3/24336 560.0 5.502 5.502 0.567 0.000 -0.000 0.000 3/24336 570.0 5.404 5.404 0.557 0.000 -0.000 0.000 3/24336 580.0 5.309 5.309 0.548 0.000 -0.000 0.000 3/24336 590.0 5.217 5.217 0.539 0.000 -0.000 0.000 3/24336 600.0 5.128 5.128 0.530 0.000 -0.000 0.000 3/24336 610.0 5.043 5.043 0.522 0.000 -0.000 0.000 3/24336 620.0 4.960 4.960 0.513 0.000 -0.000 0.000 3/24336 630.0 4.880 4.880 0.505 0.000 -0.000 0.000 3/24336 640.0 4.802 4.802 0.498 0.000 -0.000 0.000 3/24336 650.0 4.727 4.727 0.490 0.000 -0.000 0.000 3/24336 660.0 4.655 4.655 0.483 0.000 -0.000 0.000 3/24336 670.0 4.584 4.584 0.476 0.000 -0.000 0.000 3/24336 680.0 4.516 4.516 0.469 0.000 -0.000 0.000 3/24336 690.0 4.450 4.450 0.462 0.000 -0.000 0.000 3/24336 700.0 4.385 4.385 0.456 0.000 -0.000 0.000 3/24336 710.0 4.323 4.323 0.449 0.000 -0.000 0.000 3/24336 720.0 4.262 4.262 0.443 0.000 -0.000 0.000 3/24336 730.0 4.203 4.203 0.437 0.000 -0.000 0.000 3/24336 740.0 4.146 4.146 0.431 0.000 -0.000 0.000 3/24336 750.0 4.090 4.090 0.426 0.000 -0.000 0.000 3/24336 760.0 4.035 4.035 0.420 0.000 -0.000 0.000 3/24336 770.0 3.982 3.982 0.415 0.000 -0.000 0.000 3/24336 780.0 3.931 3.931 0.410 0.000 -0.000 0.000 3/24336 790.0 3.881 3.881 0.405 0.000 -0.000 0.000 3/24336 800.0 3.832 3.832 0.400 0.000 -0.000 0.000 3/24336 810.0 3.784 3.784 0.395 0.000 -0.000 0.000 3/24336 820.0 3.738 3.738 0.390 0.000 -0.000 0.000 3/24336 830.0 3.692 3.692 0.385 0.000 -0.000 0.000 3/24336 840.0 3.648 3.648 0.381 0.000 -0.000 0.000 3/24336 850.0 3.605 3.605 0.376 0.000 -0.000 0.000 3/24336 860.0 3.562 3.562 0.372 0.000 -0.000 0.000 3/24336 870.0 3.521 3.521 0.368 0.000 -0.000 0.000 3/24336 880.0 3.481 3.481 0.364 0.000 -0.000 0.000 3/24336 890.0 3.442 3.442 0.360 0.000 -0.000 0.000 3/24336 900.0 3.403 3.403 0.356 0.000 -0.000 0.000 3/24336 910.0 3.366 3.366 0.352 0.000 -0.000 0.000 3/24336 920.0 3.329 3.329 0.348 0.000 -0.000 0.000 3/24336 930.0 3.293 3.293 0.345 0.000 -0.000 0.000 3/24336 940.0 3.258 3.258 0.341 0.000 -0.000 0.000 3/24336 950.0 3.223 3.223 0.337 0.000 -0.000 0.000 3/24336 960.0 3.189 3.189 0.334 0.000 -0.000 0.000 3/24336 970.0 3.156 3.156 0.331 0.000 -0.000 0.000 3/24336 980.0 3.124 3.124 0.327 0.000 -0.000 0.000 3/24336 990.0 3.092 3.092 0.324 0.000 -0.000 0.000 3/24336 1000.0 3.061 3.061 0.321 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 10:48:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|