----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:52:33]------------------------- 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 3.846798440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.846798440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.828788579999999 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.28244196056294 208.980 2 Bi 0.50000000000000 0.50000000000000 0.71755803943706 208.980 *3 O 0.00000000000000 0.50000000000000 0.15486300649109 15.999 4 O 0.50000000000000 0.00000000000000 0.84513699350891 15.999 5 O 0.50000000000000 0.00000000000000 0.15486300649109 15.999 6 O 0.00000000000000 0.50000000000000 0.84513699350891 15.999 *7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.846798440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.846798440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.828788579999999 Atomic positions (fractional): *1 Bi 0.50000000000000 0.50000000000000 0.28244196056294 208.980 > 1 2 Bi 0.50000000000000 0.50000000000000 0.71755803943706 208.980 > 2 *3 O 0.00000000000000 0.50000000000000 0.15486300649109 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.84513699350891 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.15486300649109 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.84513699350891 15.999 > 6 *7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 7 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.540395320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.540395320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.657577159999999 Atomic positions (fractional): *1 Bi 0.16666666666667 0.16666666666667 0.14122098028147 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.14122098028147 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.14122098028147 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.14122098028147 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.14122098028147 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.14122098028147 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.14122098028147 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.14122098028147 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.14122098028147 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.64122098028147 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.64122098028147 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.64122098028147 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.64122098028147 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.64122098028147 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.64122098028147 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.64122098028147 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.64122098028147 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.64122098028147 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.35877901971853 208.980 > 2 20 Bi 0.50000000000000 0.16666666666667 0.35877901971853 208.980 > 2 21 Bi 0.83333333333333 0.16666666666667 0.35877901971853 208.980 > 2 22 Bi 0.16666666666667 0.50000000000000 0.35877901971853 208.980 > 2 23 Bi 0.50000000000000 0.50000000000000 0.35877901971853 208.980 > 2 24 Bi 0.83333333333333 0.50000000000000 0.35877901971853 208.980 > 2 25 Bi 0.16666666666667 0.83333333333333 0.35877901971853 208.980 > 2 26 Bi 0.50000000000000 0.83333333333333 0.35877901971853 208.980 > 2 27 Bi 0.83333333333333 0.83333333333333 0.35877901971853 208.980 > 2 28 Bi 0.16666666666667 0.16666666666667 0.85877901971853 208.980 > 2 29 Bi 0.50000000000000 0.16666666666667 0.85877901971853 208.980 > 2 30 Bi 0.83333333333333 0.16666666666667 0.85877901971853 208.980 > 2 31 Bi 0.16666666666667 0.50000000000000 0.85877901971853 208.980 > 2 32 Bi 0.50000000000000 0.50000000000000 0.85877901971853 208.980 > 2 33 Bi 0.83333333333333 0.50000000000000 0.85877901971853 208.980 > 2 34 Bi 0.16666666666667 0.83333333333333 0.85877901971853 208.980 > 2 35 Bi 0.50000000000000 0.83333333333333 0.85877901971853 208.980 > 2 36 Bi 0.83333333333333 0.83333333333333 0.85877901971853 208.980 > 2 *37 O 0.00000000000000 0.16666666666667 0.07743150324554 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.07743150324554 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.07743150324554 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.07743150324554 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.07743150324554 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.07743150324554 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.07743150324554 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.07743150324554 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.07743150324554 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.57743150324555 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.57743150324555 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.57743150324555 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.57743150324555 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.57743150324555 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.57743150324555 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.57743150324555 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.57743150324555 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.57743150324555 15.999 > 3 55 O 0.16666666666667 0.00000000000000 0.42256849675446 15.999 > 4 56 O 0.50000000000000 0.00000000000000 0.42256849675446 15.999 > 4 57 O 0.83333333333333 0.00000000000000 0.42256849675446 15.999 > 4 58 O 0.16666666666667 0.33333333333333 0.42256849675446 15.999 > 4 59 O 0.50000000000000 0.33333333333333 0.42256849675446 15.999 > 4 60 O 0.83333333333333 0.33333333333333 0.42256849675446 15.999 > 4 61 O 0.16666666666667 0.66666666666667 0.42256849675446 15.999 > 4 62 O 0.50000000000000 0.66666666666667 0.42256849675446 15.999 > 4 63 O 0.83333333333333 0.66666666666667 0.42256849675446 15.999 > 4 64 O 0.16666666666667 0.00000000000000 0.92256849675445 15.999 > 4 65 O 0.50000000000000 0.00000000000000 0.92256849675445 15.999 > 4 66 O 0.83333333333333 0.00000000000000 0.92256849675445 15.999 > 4 67 O 0.16666666666667 0.33333333333333 0.92256849675445 15.999 > 4 68 O 0.50000000000000 0.33333333333333 0.92256849675445 15.999 > 4 69 O 0.83333333333333 0.33333333333333 0.92256849675445 15.999 > 4 70 O 0.16666666666667 0.66666666666667 0.92256849675445 15.999 > 4 71 O 0.50000000000000 0.66666666666667 0.92256849675445 15.999 > 4 72 O 0.83333333333333 0.66666666666667 0.92256849675445 15.999 > 4 73 O 0.16666666666667 0.00000000000000 0.07743150324554 15.999 > 5 74 O 0.50000000000000 0.00000000000000 0.07743150324554 15.999 > 5 75 O 0.83333333333333 0.00000000000000 0.07743150324554 15.999 > 5 76 O 0.16666666666667 0.33333333333333 0.07743150324554 15.999 > 5 77 O 0.50000000000000 0.33333333333333 0.07743150324554 15.999 > 5 78 O 0.83333333333333 0.33333333333333 0.07743150324554 15.999 > 5 79 O 0.16666666666667 0.66666666666667 0.07743150324554 15.999 > 5 80 O 0.50000000000000 0.66666666666667 0.07743150324554 15.999 > 5 81 O 0.83333333333333 0.66666666666667 0.07743150324554 15.999 > 5 82 O 0.16666666666667 0.00000000000000 0.57743150324555 15.999 > 5 83 O 0.50000000000000 0.00000000000000 0.57743150324555 15.999 > 5 84 O 0.83333333333333 0.00000000000000 0.57743150324555 15.999 > 5 85 O 0.16666666666667 0.33333333333333 0.57743150324555 15.999 > 5 86 O 0.50000000000000 0.33333333333333 0.57743150324555 15.999 > 5 87 O 0.83333333333333 0.33333333333333 0.57743150324555 15.999 > 5 88 O 0.16666666666667 0.66666666666667 0.57743150324555 15.999 > 5 89 O 0.50000000000000 0.66666666666667 0.57743150324555 15.999 > 5 90 O 0.83333333333333 0.66666666666667 0.57743150324555 15.999 > 5 91 O 0.00000000000000 0.16666666666667 0.42256849675446 15.999 > 6 92 O 0.33333333333333 0.16666666666667 0.42256849675446 15.999 > 6 93 O 0.66666666666667 0.16666666666667 0.42256849675446 15.999 > 6 94 O 0.00000000000000 0.50000000000000 0.42256849675446 15.999 > 6 95 O 0.33333333333333 0.50000000000000 0.42256849675446 15.999 > 6 96 O 0.66666666666667 0.50000000000000 0.42256849675446 15.999 > 6 97 O 0.00000000000000 0.83333333333333 0.42256849675446 15.999 > 6 98 O 0.33333333333333 0.83333333333333 0.42256849675446 15.999 > 6 99 O 0.66666666666667 0.83333333333333 0.42256849675446 15.999 > 6 100 O 0.00000000000000 0.16666666666667 0.92256849675445 15.999 > 6 101 O 0.33333333333333 0.16666666666667 0.92256849675445 15.999 > 6 102 O 0.66666666666667 0.16666666666667 0.92256849675445 15.999 > 6 103 O 0.00000000000000 0.50000000000000 0.92256849675445 15.999 > 6 104 O 0.33333333333333 0.50000000000000 0.92256849675445 15.999 > 6 105 O 0.66666666666667 0.50000000000000 0.92256849675445 15.999 > 6 106 O 0.00000000000000 0.83333333333333 0.92256849675445 15.999 > 6 107 O 0.33333333333333 0.83333333333333 0.92256849675445 15.999 > 6 108 O 0.66666666666667 0.83333333333333 0.92256849675445 15.999 > 6 *109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 7 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 7 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 7 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 7 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 7 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 7 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 7 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 7 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 7 118 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 7 119 Y 0.33333333333333 0.00000000000000 0.50000000000000 88.906 > 7 120 Y 0.66666666666667 0.00000000000000 0.50000000000000 88.906 > 7 121 Y 0.00000000000000 0.33333333333333 0.50000000000000 88.906 > 7 122 Y 0.33333333333333 0.33333333333333 0.50000000000000 88.906 > 7 123 Y 0.66666666666667 0.33333333333333 0.50000000000000 88.906 > 7 124 Y 0.00000000000000 0.66666666666667 0.50000000000000 88.906 > 7 125 Y 0.33333333333333 0.66666666666667 0.50000000000000 88.906 > 7 126 Y 0.66666666666667 0.66666666666667 0.50000000000000 88.906 > 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 ---------------------------- 6.0481514 0.0000000 0.0000000 0.0000000 6.0481514 0.0000000 0.0000000 0.0000000 5.5693283 -------------------------- Born effective charges -------------------------- 1 Bi 5.0134081 0.0000000 0.0000000 0.0000000 5.0134081 0.0000000 0.0000000 0.0000000 2.5619666 2 Bi 5.0134081 0.0000000 0.0000000 0.0000000 5.0134081 0.0000000 0.0000000 0.0000000 2.5619666 3 O -3.7486478 0.0000000 0.0000000 0.0000000 -2.1095264 0.0000000 0.0000000 0.0000000 -2.1555372 4 O -2.1095264 0.0000000 0.0000000 0.0000000 -3.7486478 0.0000000 0.0000000 0.0000000 -2.1555372 5 O -2.1095264 0.0000000 0.0000000 0.0000000 -3.7486478 0.0000000 0.0000000 0.0000000 -2.1555372 6 O -3.7486478 0.0000000 0.0000000 0.0000000 -2.1095264 0.0000000 0.0000000 0.0000000 -2.1555372 7 Y 3.6654644 0.0000000 0.0000000 0.0000000 3.6654644 0.0000000 0.0000000 0.0000000 5.2480785 8 Cl -1.9759323 0.0000000 0.0000000 0.0000000 -1.9759323 0.0000000 0.0000000 0.0000000 -1.7498627 ---------------------------------------------------------------------------- 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: 0.352 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.362 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 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 10:52:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:52:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.846798440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.846798440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.828788579999999 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.28244196056294 208.980 2 Bi 0.50000000000000 0.50000000000000 0.71755803943706 208.980 3 O 0.00000000000000 0.50000000000000 0.15486300649109 15.999 4 O 0.50000000000000 0.00000000000000 0.84513699350891 15.999 5 O 0.50000000000000 0.00000000000000 0.15486300649109 15.999 6 O 0.00000000000000 0.50000000000000 0.84513699350891 15.999 7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.540395320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.540395320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.657577159999999 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.14122098028147 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.14122098028147 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.14122098028147 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.14122098028147 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.14122098028147 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.14122098028147 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.14122098028147 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.14122098028147 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.14122098028147 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.64122098028147 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.64122098028147 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.64122098028147 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.64122098028147 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.64122098028147 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.64122098028147 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.64122098028147 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.64122098028147 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.64122098028147 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.35877901971853 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.35877901971853 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.35877901971853 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.35877901971853 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.35877901971853 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.35877901971853 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.35877901971853 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.35877901971853 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.35877901971853 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.85877901971853 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.85877901971853 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.85877901971853 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.85877901971853 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.85877901971853 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.85877901971853 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.85877901971853 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.85877901971853 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.85877901971853 208.980 > 19 37 O 0.00000000000000 0.16666666666667 0.07743150324554 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07743150324554 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07743150324554 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07743150324554 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07743150324554 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07743150324554 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07743150324554 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07743150324554 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07743150324554 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57743150324555 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57743150324555 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57743150324555 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57743150324555 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57743150324555 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57743150324555 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57743150324555 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57743150324555 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57743150324555 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.42256849675446 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42256849675446 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42256849675446 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42256849675446 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42256849675446 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42256849675446 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42256849675446 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42256849675446 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42256849675446 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92256849675445 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92256849675445 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92256849675445 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92256849675445 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92256849675445 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92256849675445 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92256849675445 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92256849675445 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92256849675445 15.999 > 55 73 O 0.16666666666667 0.00000000000000 0.07743150324554 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.07743150324554 15.999 > 73 75 O 0.83333333333333 0.00000000000000 0.07743150324554 15.999 > 73 76 O 0.16666666666667 0.33333333333333 0.07743150324554 15.999 > 73 77 O 0.50000000000000 0.33333333333333 0.07743150324554 15.999 > 73 78 O 0.83333333333333 0.33333333333333 0.07743150324554 15.999 > 73 79 O 0.16666666666667 0.66666666666667 0.07743150324554 15.999 > 73 80 O 0.50000000000000 0.66666666666667 0.07743150324554 15.999 > 73 81 O 0.83333333333333 0.66666666666667 0.07743150324554 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.57743150324555 15.999 > 73 83 O 0.50000000000000 0.00000000000000 0.57743150324555 15.999 > 73 84 O 0.83333333333333 0.00000000000000 0.57743150324555 15.999 > 73 85 O 0.16666666666667 0.33333333333333 0.57743150324555 15.999 > 73 86 O 0.50000000000000 0.33333333333333 0.57743150324555 15.999 > 73 87 O 0.83333333333333 0.33333333333333 0.57743150324555 15.999 > 73 88 O 0.16666666666667 0.66666666666667 0.57743150324555 15.999 > 73 89 O 0.50000000000000 0.66666666666667 0.57743150324555 15.999 > 73 90 O 0.83333333333333 0.66666666666667 0.57743150324555 15.999 > 73 91 O 0.00000000000000 0.16666666666667 0.42256849675446 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.42256849675446 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.42256849675446 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.42256849675446 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.42256849675446 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.42256849675446 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.42256849675446 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.42256849675446 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.42256849675446 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.92256849675445 15.999 > 91 101 O 0.33333333333333 0.16666666666667 0.92256849675445 15.999 > 91 102 O 0.66666666666667 0.16666666666667 0.92256849675445 15.999 > 91 103 O 0.00000000000000 0.50000000000000 0.92256849675445 15.999 > 91 104 O 0.33333333333333 0.50000000000000 0.92256849675445 15.999 > 91 105 O 0.66666666666667 0.50000000000000 0.92256849675445 15.999 > 91 106 O 0.00000000000000 0.83333333333333 0.92256849675445 15.999 > 91 107 O 0.33333333333333 0.83333333333333 0.92256849675445 15.999 > 91 108 O 0.66666666666667 0.83333333333333 0.92256849675445 15.999 > 91 109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 109 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 109 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 109 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 109 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 109 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 109 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 109 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 109 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 109 118 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 109 119 Y 0.33333333333333 0.00000000000000 0.50000000000000 88.906 > 109 120 Y 0.66666666666667 0.00000000000000 0.50000000000000 88.906 > 109 121 Y 0.00000000000000 0.33333333333333 0.50000000000000 88.906 > 109 122 Y 0.33333333333333 0.33333333333333 0.50000000000000 88.906 > 109 123 Y 0.66666666666667 0.33333333333333 0.50000000000000 88.906 > 109 124 Y 0.00000000000000 0.66666666666667 0.50000000000000 88.906 > 109 125 Y 0.33333333333333 0.66666666666667 0.50000000000000 88.906 > 109 126 Y 0.66666666666667 0.66666666666667 0.50000000000000 88.906 > 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 ---------------------------- 6.0481514 0.0000000 0.0000000 0.0000000 6.0481514 0.0000000 0.0000000 0.0000000 5.5693283 -------------------------- Born effective charges -------------------------- 1 Bi 5.0134081 0.0000000 0.0000000 0.0000000 5.0134081 0.0000000 0.0000000 0.0000000 2.5619666 2 Bi 5.0134081 0.0000000 0.0000000 0.0000000 5.0134081 0.0000000 0.0000000 0.0000000 2.5619666 3 O -3.7486478 0.0000000 0.0000000 0.0000000 -2.1095264 0.0000000 0.0000000 0.0000000 -2.1555372 4 O -2.1095264 0.0000000 0.0000000 0.0000000 -3.7486478 0.0000000 0.0000000 0.0000000 -2.1555372 5 O -2.1095264 0.0000000 0.0000000 0.0000000 -3.7486478 0.0000000 0.0000000 0.0000000 -2.1555372 6 O -3.7486478 0.0000000 0.0000000 0.0000000 -2.1095264 0.0000000 0.0000000 0.0000000 -2.1555372 7 Y 3.6654644 0.0000000 0.0000000 0.0000000 3.6654644 0.0000000 0.0000000 0.0000000 5.2480785 8 Cl -1.9759323 0.0000000 0.0000000 0.0000000 -1.9759323 0.0000000 0.0000000 0.0000000 -1.7498627 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zyy) 0.00000000 (zyy) 0.00000000 (zyy) 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 10:52:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:52:48]------------------------- 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 3.846798440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.846798440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.828788579999999 Atomic positions (fractional): 1 Bi 0.50000000000000 0.50000000000000 0.28244196056294 208.980 2 Bi 0.50000000000000 0.50000000000000 0.71755803943706 208.980 3 O 0.00000000000000 0.50000000000000 0.15486300649109 15.999 4 O 0.50000000000000 0.00000000000000 0.84513699350891 15.999 5 O 0.50000000000000 0.00000000000000 0.15486300649109 15.999 6 O 0.00000000000000 0.50000000000000 0.84513699350891 15.999 7 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.540395320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.540395320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.657577159999999 Atomic positions (fractional): 1 Bi 0.16666666666667 0.16666666666667 0.14122098028147 208.980 > 1 2 Bi 0.50000000000000 0.16666666666667 0.14122098028147 208.980 > 1 3 Bi 0.83333333333333 0.16666666666667 0.14122098028147 208.980 > 1 4 Bi 0.16666666666667 0.50000000000000 0.14122098028147 208.980 > 1 5 Bi 0.50000000000000 0.50000000000000 0.14122098028147 208.980 > 1 6 Bi 0.83333333333333 0.50000000000000 0.14122098028147 208.980 > 1 7 Bi 0.16666666666667 0.83333333333333 0.14122098028147 208.980 > 1 8 Bi 0.50000000000000 0.83333333333333 0.14122098028147 208.980 > 1 9 Bi 0.83333333333333 0.83333333333333 0.14122098028147 208.980 > 1 10 Bi 0.16666666666667 0.16666666666667 0.64122098028147 208.980 > 1 11 Bi 0.50000000000000 0.16666666666667 0.64122098028147 208.980 > 1 12 Bi 0.83333333333333 0.16666666666667 0.64122098028147 208.980 > 1 13 Bi 0.16666666666667 0.50000000000000 0.64122098028147 208.980 > 1 14 Bi 0.50000000000000 0.50000000000000 0.64122098028147 208.980 > 1 15 Bi 0.83333333333333 0.50000000000000 0.64122098028147 208.980 > 1 16 Bi 0.16666666666667 0.83333333333333 0.64122098028147 208.980 > 1 17 Bi 0.50000000000000 0.83333333333333 0.64122098028147 208.980 > 1 18 Bi 0.83333333333333 0.83333333333333 0.64122098028147 208.980 > 1 19 Bi 0.16666666666667 0.16666666666667 0.35877901971853 208.980 > 19 20 Bi 0.50000000000000 0.16666666666667 0.35877901971853 208.980 > 19 21 Bi 0.83333333333333 0.16666666666667 0.35877901971853 208.980 > 19 22 Bi 0.16666666666667 0.50000000000000 0.35877901971853 208.980 > 19 23 Bi 0.50000000000000 0.50000000000000 0.35877901971853 208.980 > 19 24 Bi 0.83333333333333 0.50000000000000 0.35877901971853 208.980 > 19 25 Bi 0.16666666666667 0.83333333333333 0.35877901971853 208.980 > 19 26 Bi 0.50000000000000 0.83333333333333 0.35877901971853 208.980 > 19 27 Bi 0.83333333333333 0.83333333333333 0.35877901971853 208.980 > 19 28 Bi 0.16666666666667 0.16666666666667 0.85877901971853 208.980 > 19 29 Bi 0.50000000000000 0.16666666666667 0.85877901971853 208.980 > 19 30 Bi 0.83333333333333 0.16666666666667 0.85877901971853 208.980 > 19 31 Bi 0.16666666666667 0.50000000000000 0.85877901971853 208.980 > 19 32 Bi 0.50000000000000 0.50000000000000 0.85877901971853 208.980 > 19 33 Bi 0.83333333333333 0.50000000000000 0.85877901971853 208.980 > 19 34 Bi 0.16666666666667 0.83333333333333 0.85877901971853 208.980 > 19 35 Bi 0.50000000000000 0.83333333333333 0.85877901971853 208.980 > 19 36 Bi 0.83333333333333 0.83333333333333 0.85877901971853 208.980 > 19 37 O 0.00000000000000 0.16666666666667 0.07743150324554 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.07743150324554 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.07743150324554 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.07743150324554 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.07743150324554 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.07743150324554 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.07743150324554 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.07743150324554 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.07743150324554 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.57743150324555 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.57743150324555 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.57743150324555 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.57743150324555 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.57743150324555 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.57743150324555 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.57743150324555 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.57743150324555 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.57743150324555 15.999 > 37 55 O 0.16666666666667 0.00000000000000 0.42256849675446 15.999 > 55 56 O 0.50000000000000 0.00000000000000 0.42256849675446 15.999 > 55 57 O 0.83333333333333 0.00000000000000 0.42256849675446 15.999 > 55 58 O 0.16666666666667 0.33333333333333 0.42256849675446 15.999 > 55 59 O 0.50000000000000 0.33333333333333 0.42256849675446 15.999 > 55 60 O 0.83333333333333 0.33333333333333 0.42256849675446 15.999 > 55 61 O 0.16666666666667 0.66666666666667 0.42256849675446 15.999 > 55 62 O 0.50000000000000 0.66666666666667 0.42256849675446 15.999 > 55 63 O 0.83333333333333 0.66666666666667 0.42256849675446 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.92256849675445 15.999 > 55 65 O 0.50000000000000 0.00000000000000 0.92256849675445 15.999 > 55 66 O 0.83333333333333 0.00000000000000 0.92256849675445 15.999 > 55 67 O 0.16666666666667 0.33333333333333 0.92256849675445 15.999 > 55 68 O 0.50000000000000 0.33333333333333 0.92256849675445 15.999 > 55 69 O 0.83333333333333 0.33333333333333 0.92256849675445 15.999 > 55 70 O 0.16666666666667 0.66666666666667 0.92256849675445 15.999 > 55 71 O 0.50000000000000 0.66666666666667 0.92256849675445 15.999 > 55 72 O 0.83333333333333 0.66666666666667 0.92256849675445 15.999 > 55 73 O 0.16666666666667 0.00000000000000 0.07743150324554 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.07743150324554 15.999 > 73 75 O 0.83333333333333 0.00000000000000 0.07743150324554 15.999 > 73 76 O 0.16666666666667 0.33333333333333 0.07743150324554 15.999 > 73 77 O 0.50000000000000 0.33333333333333 0.07743150324554 15.999 > 73 78 O 0.83333333333333 0.33333333333333 0.07743150324554 15.999 > 73 79 O 0.16666666666667 0.66666666666667 0.07743150324554 15.999 > 73 80 O 0.50000000000000 0.66666666666667 0.07743150324554 15.999 > 73 81 O 0.83333333333333 0.66666666666667 0.07743150324554 15.999 > 73 82 O 0.16666666666667 0.00000000000000 0.57743150324555 15.999 > 73 83 O 0.50000000000000 0.00000000000000 0.57743150324555 15.999 > 73 84 O 0.83333333333333 0.00000000000000 0.57743150324555 15.999 > 73 85 O 0.16666666666667 0.33333333333333 0.57743150324555 15.999 > 73 86 O 0.50000000000000 0.33333333333333 0.57743150324555 15.999 > 73 87 O 0.83333333333333 0.33333333333333 0.57743150324555 15.999 > 73 88 O 0.16666666666667 0.66666666666667 0.57743150324555 15.999 > 73 89 O 0.50000000000000 0.66666666666667 0.57743150324555 15.999 > 73 90 O 0.83333333333333 0.66666666666667 0.57743150324555 15.999 > 73 91 O 0.00000000000000 0.16666666666667 0.42256849675446 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.42256849675446 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.42256849675446 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.42256849675446 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.42256849675446 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.42256849675446 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.42256849675446 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.42256849675446 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.42256849675446 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.92256849675445 15.999 > 91 101 O 0.33333333333333 0.16666666666667 0.92256849675445 15.999 > 91 102 O 0.66666666666667 0.16666666666667 0.92256849675445 15.999 > 91 103 O 0.00000000000000 0.50000000000000 0.92256849675445 15.999 > 91 104 O 0.33333333333333 0.50000000000000 0.92256849675445 15.999 > 91 105 O 0.66666666666667 0.50000000000000 0.92256849675445 15.999 > 91 106 O 0.00000000000000 0.83333333333333 0.92256849675445 15.999 > 91 107 O 0.33333333333333 0.83333333333333 0.92256849675445 15.999 > 91 108 O 0.66666666666667 0.83333333333333 0.92256849675445 15.999 > 91 109 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 109 110 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 109 111 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 109 112 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 109 113 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 109 114 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 109 115 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 109 116 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 109 117 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 109 118 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 109 119 Y 0.33333333333333 0.00000000000000 0.50000000000000 88.906 > 109 120 Y 0.66666666666667 0.00000000000000 0.50000000000000 88.906 > 109 121 Y 0.00000000000000 0.33333333333333 0.50000000000000 88.906 > 109 122 Y 0.33333333333333 0.33333333333333 0.50000000000000 88.906 > 109 123 Y 0.66666666666667 0.33333333333333 0.50000000000000 88.906 > 109 124 Y 0.00000000000000 0.66666666666667 0.50000000000000 88.906 > 109 125 Y 0.33333333333333 0.66666666666667 0.50000000000000 88.906 > 109 126 Y 0.66666666666667 0.66666666666667 0.50000000000000 88.906 > 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 ---------------------------- 6.0481514 0.0000000 0.0000000 0.0000000 6.0481514 0.0000000 0.0000000 0.0000000 5.5693283 -------------------------- Born effective charges -------------------------- 1 Bi 5.0134081 0.0000000 0.0000000 0.0000000 5.0134081 0.0000000 0.0000000 0.0000000 2.5619666 2 Bi 5.0134081 0.0000000 0.0000000 0.0000000 5.0134081 0.0000000 0.0000000 0.0000000 2.5619666 3 O -3.7486478 0.0000000 0.0000000 0.0000000 -2.1095264 0.0000000 0.0000000 0.0000000 -2.1555372 4 O -2.1095264 0.0000000 0.0000000 0.0000000 -3.7486478 0.0000000 0.0000000 0.0000000 -2.1555372 5 O -2.1095264 0.0000000 0.0000000 0.0000000 -3.7486478 0.0000000 0.0000000 0.0000000 -2.1555372 6 O -3.7486478 0.0000000 0.0000000 0.0000000 -2.1095264 0.0000000 0.0000000 0.0000000 -2.1555372 7 Y 3.6654644 0.0000000 0.0000000 0.0000000 3.6654644 0.0000000 0.0000000 0.0000000 5.2480785 8 Cl -1.9759323 0.0000000 0.0000000 0.0000000 -1.9759323 0.0000000 0.0000000 0.0000000 -1.7498627 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zyy) 0.00000000 (zyy) 0.00000000 (zyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.82, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 1.719 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 7.151 ( 0.000 0.000 0.000) 0.000 8.807 ( 0.000 0.000 0.000) 0.000 8.807 ( 0.000 0.000 0.000) 0.000 8.928 ( 0.000 0.000 0.000) 0.000 8.928 ( 0.000 0.000 0.000) 0.000 9.632 ( 0.000 0.000 0.000) 0.000 12.816 ( 0.000 0.000 0.000) 0.000 12.908 ( 0.000 0.000 0.000) 0.000 14.015 ( 0.000 0.000 0.000) 0.000 14.015 ( 0.000 0.000 0.000) 0.000 14.158 ( 0.000 0.000 0.000) 0.000 14.158 ( 0.000 0.000 0.000) 0.000 16.249 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.305 ( 17.506 0.000 0.000) 17.506 0.656 ( 31.279 0.000 0.000) 31.279 0.958 ( 46.854 0.000 0.000) 46.854 1.758 ( 3.732 0.000 0.000) 3.732 1.873 ( 14.398 0.000 0.000) 14.398 2.889 ( 2.373 0.000 0.000) 2.373 3.369 ( -0.991 0.000 0.000) 0.991 3.613 ( -5.449 0.000 0.000) 5.449 3.666 ( 0.419 0.000 0.000) 0.419 4.016 ( 0.409 0.000 0.000) 0.409 4.276 ( 19.563 0.000 0.000) 19.563 6.988 ( -14.349 0.000 0.000) 14.349 8.922 ( 11.332 0.000 0.000) 11.332 9.058 ( 12.727 0.000 0.000) 12.727 9.122 ( 15.632 0.000 0.000) 15.632 9.612 ( -0.795 0.000 0.000) 0.795 12.359 ( 0.035 0.000 0.000) 0.035 12.717 ( -8.954 0.000 0.000) 8.954 12.913 ( 0.757 0.000 0.000) 0.757 13.976 ( -3.935 0.000 0.000) 3.935 14.111 ( 8.747 0.000 0.000) 8.747 14.132 ( -2.525 0.000 0.000) 2.525 16.150 ( -9.130 0.000 0.000) 9.130 16.654 ( -1.615 0.000 0.000) 1.615 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.699 ( 21.468 0.000 0.000) 21.468 1.226 ( 25.303 0.000 0.000) 25.303 1.849 ( 41.524 0.000 0.000) 41.524 1.853 ( 5.339 0.000 0.000) 5.339 2.239 ( 20.847 0.000 0.000) 20.847 2.956 ( 4.224 0.000 0.000) 4.224 3.344 ( -1.443 0.000 0.000) 1.443 3.496 ( -4.950 0.000 0.000) 4.950 3.714 ( 3.146 0.000 0.000) 3.146 4.027 ( 0.627 0.000 0.000) 0.627 4.743 ( 26.218 0.000 0.000) 26.218 6.656 ( -17.471 0.000 0.000) 17.471 9.247 ( 20.648 0.000 0.000) 20.648 9.265 ( -5.618 0.000 0.000) 5.618 9.422 ( 23.124 0.000 0.000) 23.124 9.778 ( 19.638 0.000 0.000) 19.638 12.346 ( -1.618 0.000 0.000) 1.618 12.502 ( -11.630 0.000 0.000) 11.630 12.951 ( 3.310 0.000 0.000) 3.310 13.858 ( -7.892 0.000 0.000) 7.892 14.057 ( -4.951 0.000 0.000) 4.951 14.325 ( 11.746 0.000 0.000) 11.746 15.917 ( -13.565 0.000 0.000) 13.565 16.579 ( -6.017 0.000 0.000) 6.017 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.146 ( 22.846 0.000 0.000) 22.846 1.659 ( 17.982 0.000 0.000) 17.982 1.958 ( 4.890 0.000 0.000) 4.890 2.570 ( 28.497 0.000 0.000) 28.497 2.656 ( 19.627 0.000 0.000) 19.627 3.051 ( 5.142 0.000 0.000) 5.142 3.314 ( -1.394 0.000 0.000) 1.394 3.445 ( 1.165 0.000 0.000) 1.165 3.783 ( 3.895 0.000 0.000) 3.895 4.039 ( 0.593 0.000 0.000) 0.593 5.290 ( 27.610 0.000 0.000) 27.610 6.327 ( -14.701 0.000 0.000) 14.701 9.025 ( -16.188 0.000 0.000) 16.188 9.721 ( 26.017 0.000 0.000) 26.017 9.957 ( 29.670 0.000 0.000) 29.670 10.220 ( 21.918 0.000 0.000) 21.918 12.275 ( -10.769 0.000 0.000) 10.769 12.294 ( -3.454 0.000 0.000) 3.454 13.049 ( 6.405 0.000 0.000) 6.405 13.660 ( -11.867 0.000 0.000) 11.867 13.936 ( -7.087 0.000 0.000) 7.087 14.557 ( 11.052 0.000 0.000) 11.052 15.624 ( -15.432 0.000 0.000) 15.432 16.419 ( -9.642 0.000 0.000) 9.642 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.604 ( 22.842 0.000 0.000) 22.842 1.950 ( 11.317 0.000 0.000) 11.317 2.043 ( 3.515 0.000 0.000) 3.515 2.903 ( 5.534 0.000 0.000) 5.534 2.970 ( 10.217 0.000 0.000) 10.217 3.154 ( 4.870 0.000 0.000) 4.870 3.299 ( 0.517 0.000 0.000) 0.517 3.575 ( 8.964 0.000 0.000) 8.964 3.907 ( 10.373 0.000 0.000) 10.373 4.050 ( 0.404 0.000 0.000) 0.404 5.815 ( 24.107 0.000 0.000) 24.107 6.091 ( -8.602 0.000 0.000) 8.602 8.665 ( -18.798 0.000 0.000) 18.798 10.252 ( 26.108 0.000 0.000) 26.108 10.580 ( 31.936 0.000 0.000) 31.936 10.613 ( 17.021 0.000 0.000) 17.021 12.078 ( -8.882 0.000 0.000) 8.882 12.220 ( -3.650 0.000 0.000) 3.650 13.198 ( 8.222 0.000 0.000) 8.222 13.384 ( -15.721 0.000 0.000) 15.721 13.779 ( -8.434 0.000 0.000) 8.434 14.754 ( 8.454 0.000 0.000) 8.454 15.310 ( -15.681 0.000 0.000) 15.681 16.213 ( -10.384 0.000 0.000) 10.384 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.044 ( 20.487 0.000 0.000) 20.487 2.098 ( 2.015 0.000 0.000) 2.015 2.122 ( 6.054 0.000 0.000) 6.054 2.921 ( -1.358 0.000 0.000) 1.358 3.040 ( -1.819 0.000 0.000) 1.819 3.238 ( 3.445 0.000 0.000) 3.445 3.342 ( 2.479 0.000 0.000) 2.479 3.679 ( 2.076 0.000 0.000) 2.076 4.056 ( 0.202 0.000 0.000) 0.202 4.186 ( 14.419 0.000 0.000) 14.419 5.983 ( -2.513 0.000 0.000) 2.513 6.226 ( 16.422 0.000 0.000) 16.422 8.315 ( -15.241 0.000 0.000) 15.241 10.725 ( 20.172 0.000 0.000) 20.172 10.894 ( 10.940 0.000 0.000) 10.940 11.205 ( 29.782 0.000 0.000) 29.782 11.923 ( -6.403 0.000 0.000) 6.403 12.157 ( -2.511 0.000 0.000) 2.511 13.037 ( -18.593 0.000 0.000) 18.593 13.364 ( 7.959 0.000 0.000) 7.959 13.612 ( -7.783 0.000 0.000) 7.783 14.890 ( 5.083 0.000 0.000) 5.083 15.014 ( -13.224 0.000 0.000) 13.224 16.025 ( -7.913 0.000 0.000) 7.913 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.124 ( 0.647 0.000 0.000) 0.647 2.200 ( 1.889 0.000 0.000) 1.889 2.376 ( 10.685 0.000 0.000) 10.685 2.894 ( -0.873 0.000 0.000) 0.873 2.967 ( -3.758 0.000 0.000) 3.758 3.286 ( 1.237 0.000 0.000) 1.237 3.366 ( 0.185 0.000 0.000) 0.185 3.698 ( 0.261 0.000 0.000) 0.261 4.058 ( 0.057 0.000 0.000) 0.057 4.397 ( 5.682 0.000 0.000) 5.682 5.964 ( -0.077 0.000 0.000) 0.077 6.452 ( 5.825 0.000 0.000) 5.825 8.095 ( -5.918 0.000 0.000) 5.918 11.016 ( 7.863 0.000 0.000) 7.863 11.045 ( 3.944 0.000 0.000) 3.944 11.713 ( 17.849 0.000 0.000) 17.849 11.831 ( -2.534 0.000 0.000) 2.534 12.122 ( -0.863 0.000 0.000) 0.863 12.684 ( -13.872 0.000 0.000) 13.872 13.490 ( 3.750 0.000 0.000) 3.750 13.493 ( -3.427 0.000 0.000) 3.427 14.815 ( -5.688 0.000 0.000) 5.688 14.957 ( 1.666 0.000 0.000) 1.666 15.913 ( -2.961 0.000 0.000) 2.961 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.444 ( 13.116 13.116 0.000) 18.549 0.598 ( 14.423 14.423 0.000) 20.397 1.484 ( 33.794 33.794 0.000) 47.792 1.867 ( 7.039 7.039 0.000) 9.955 1.944 ( 9.849 9.849 0.000) 13.929 2.921 ( 2.881 2.881 0.000) 4.075 3.361 ( -0.763 -0.763 0.000) 1.079 3.529 ( -6.634 -6.634 0.000) 9.382 3.707 ( 3.241 3.241 0.000) 4.584 4.196 ( 8.917 8.917 0.000) 12.610 4.311 ( 10.266 10.266 0.000) 14.518 6.880 ( -10.355 -10.355 0.000) 14.645 8.785 ( -1.087 -1.087 0.000) 1.537 8.833 ( -4.870 -4.870 0.000) 6.887 9.571 ( -3.210 -3.210 0.000) 4.540 9.580 ( 26.363 26.363 0.000) 37.282 12.501 ( 6.852 6.852 0.000) 9.691 12.641 ( -6.988 -6.988 0.000) 9.882 12.853 ( -3.154 -3.154 0.000) 4.460 13.855 ( -8.035 -8.035 0.000) 11.363 14.002 ( -7.669 -7.669 0.000) 10.846 14.275 ( 11.714 11.714 0.000) 16.566 16.072 ( -7.566 -7.566 0.000) 10.699 16.780 ( 4.711 4.711 0.000) 6.662 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.784 ( 19.788 8.611 0.000) 21.580 1.079 ( 27.384 -5.766 0.000) 27.984 1.978 ( 5.353 11.543 0.000) 12.724 2.149 ( 31.648 22.267 0.000) 38.696 2.267 ( 19.529 2.823 0.000) 19.732 2.996 ( 4.483 3.665 0.000) 5.791 3.341 ( -1.116 -0.217 0.000) 1.137 3.411 ( -4.714 -6.716 0.000) 8.206 3.756 ( 1.648 4.762 0.000) 5.039 4.258 ( 2.162 19.448 0.000) 19.568 4.736 ( 26.197 -0.197 0.000) 26.198 6.608 ( -15.697 -4.947 0.000) 16.458 8.872 ( 6.814 -22.490 0.000) 23.499 8.961 ( 16.624 -20.050 0.000) 26.046 9.455 ( -6.596 -2.202 0.000) 6.954 10.129 ( 26.692 23.761 0.000) 35.735 12.472 ( -9.031 -2.475 0.000) 9.364 12.521 ( -4.101 13.177 0.000) 13.800 12.872 ( 5.005 -7.205 0.000) 8.772 13.675 ( -10.151 -13.959 0.000) 17.260 13.860 ( -7.126 -14.985 0.000) 16.593 14.529 ( 13.266 15.912 0.000) 20.716 15.868 ( -12.231 -5.080 0.000) 13.244 16.780 ( -3.836 14.357 0.000) 14.860 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.207 ( 22.047 6.334 0.000) 22.939 1.582 ( 21.919 -4.916 0.000) 22.464 2.085 ( 5.130 11.802 0.000) 12.869 2.663 ( 18.845 0.663 0.000) 18.857 2.706 ( 22.342 11.295 0.000) 25.035 3.098 ( 5.760 4.165 0.000) 7.108 3.319 ( -0.971 0.529 0.000) 1.106 3.358 ( 0.272 -7.003 0.000) 7.008 3.774 ( 0.252 2.594 0.000) 2.606 4.318 ( 3.932 21.996 0.000) 22.344 5.285 ( 27.770 -0.223 0.000) 27.771 6.297 ( -14.505 -3.066 0.000) 14.825 8.929 ( -6.598 -12.638 0.000) 14.257 9.384 ( 24.395 -28.282 0.000) 37.350 9.443 ( 10.127 -25.525 0.000) 27.461 10.620 ( 22.054 17.006 0.000) 27.849 12.304 ( -7.412 3.826 0.000) 8.341 12.404 ( -6.580 6.227 0.000) 9.060 13.002 ( 7.016 -3.387 0.000) 7.791 13.441 ( -13.343 -18.070 0.000) 22.462 13.704 ( -8.528 -18.504 0.000) 20.375 14.788 ( 12.268 18.999 0.000) 22.616 15.601 ( -14.119 -2.557 0.000) 14.348 16.655 ( -8.116 19.014 0.000) 20.673 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.654 ( 22.396 5.232 0.000) 22.999 1.940 ( 13.932 -0.158 0.000) 13.933 2.179 ( 4.220 12.560 0.000) 13.250 2.967 ( 10.108 -0.227 0.000) 10.110 2.967 ( 4.598 5.661 0.000) 7.294 3.210 ( 4.395 4.956 0.000) 6.625 3.312 ( 0.765 1.301 0.000) 1.509 3.479 ( 11.207 -8.784 0.000) 14.239 3.774 ( 0.070 -1.447 0.000) 1.448 4.421 ( 6.443 24.481 0.000) 25.314 5.813 ( 24.215 -0.061 0.000) 24.215 6.058 ( -8.927 -3.249 0.000) 9.500 8.659 ( -16.935 -1.041 0.000) 16.967 9.789 ( 20.878 -44.452 0.000) 49.111 9.894 ( 25.667 -31.523 0.000) 40.651 11.006 ( 16.523 4.636 0.000) 17.161 12.184 ( -4.469 11.838 0.000) 12.654 12.284 ( -4.978 1.490 0.000) 5.196 13.111 ( 2.141 -8.969 0.000) 9.221 13.143 ( -16.354 -20.282 0.000) 26.054 13.542 ( -6.048 -16.748 0.000) 17.807 15.008 ( 9.462 21.315 0.000) 23.320 15.317 ( -13.971 0.489 0.000) 13.980 16.479 ( -8.985 21.937 0.000) 23.706 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.083 ( 19.449 5.120 0.000) 20.112 2.148 ( 7.164 2.965 0.000) 7.753 2.255 ( 3.821 13.628 0.000) 14.153 2.991 ( -0.570 6.410 0.000) 6.436 3.042 ( -1.571 0.289 0.000) 1.597 3.279 ( 2.751 3.532 0.000) 4.476 3.353 ( 2.252 1.119 0.000) 2.515 3.665 ( 5.116 -3.227 0.000) 6.049 3.797 ( 2.803 -9.432 0.000) 9.840 4.568 ( 7.595 23.784 0.000) 24.967 5.944 ( -2.821 -3.953 0.000) 4.856 6.226 ( 16.486 0.049 0.000) 16.486 8.331 ( -14.576 1.411 0.000) 14.644 10.195 ( 18.195 -47.053 0.000) 50.448 10.370 ( 20.782 -31.543 0.000) 37.773 11.282 ( 10.996 -13.993 0.000) 17.796 12.134 ( -0.193 19.855 0.000) 19.856 12.218 ( -1.410 0.572 0.000) 1.522 12.799 ( -17.577 -18.978 0.000) 25.867 13.023 ( -9.887 -29.748 0.000) 31.348 13.526 ( 3.595 -5.295 0.000) 6.400 15.060 ( -11.223 4.306 0.000) 12.021 15.161 ( 5.763 22.910 0.000) 23.624 16.316 ( -6.805 24.030 0.000) 24.975 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.239 ( 2.152 4.104 0.000) 4.634 2.273 ( 1.649 14.076 0.000) 14.172 2.441 ( 10.546 6.380 0.000) 12.325 2.966 ( -4.234 0.002 0.000) 4.234 2.977 ( -0.542 7.698 0.000) 7.717 3.318 ( 1.042 2.740 0.000) 2.931 3.375 ( 0.150 0.877 0.000) 0.890 3.706 ( 0.463 0.781 0.000) 0.908 3.855 ( 1.765 -12.419 0.000) 12.543 4.687 ( 3.475 21.318 0.000) 21.600 5.920 ( -0.176 -4.377 0.000) 4.381 6.453 ( 5.847 0.108 0.000) 5.848 8.120 ( -5.716 2.208 0.000) 6.127 10.463 ( 7.421 -42.555 0.000) 43.197 10.675 ( 8.430 -29.751 0.000) 30.922 11.437 ( 4.155 -32.432 0.000) 32.697 12.192 ( 5.928 23.455 0.000) 24.192 12.223 ( 1.199 5.362 0.000) 5.494 12.472 ( -13.544 -14.198 0.000) 19.621 12.825 ( -7.106 -45.501 0.000) 46.052 13.604 ( 2.671 -3.035 0.000) 4.044 14.894 ( -4.593 7.652 0.000) 8.924 15.238 ( 1.907 23.732 0.000) 23.808 16.220 ( -2.521 25.217 0.000) 25.343 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.036 ( 16.078 16.078 0.000) 22.738 1.172 ( 14.731 14.731 0.000) 20.833 2.240 ( 11.080 11.080 0.000) 15.670 2.378 ( 10.586 10.586 0.000) 14.970 2.591 ( 20.691 20.691 0.000) 29.261 3.086 ( 5.006 5.006 0.000) 7.079 3.287 ( -5.040 -5.040 0.000) 7.127 3.337 ( -0.173 -0.173 0.000) 0.244 3.851 ( 3.395 3.395 0.000) 4.801 4.681 ( 14.652 14.652 0.000) 20.722 4.801 ( 14.272 14.272 0.000) 20.184 6.451 ( -10.735 -10.735 0.000) 15.181 8.534 ( -9.962 -9.962 0.000) 14.089 8.709 ( -3.102 -3.102 0.000) 4.387 9.353 ( -7.986 -7.986 0.000) 11.295 10.540 ( 16.136 16.136 0.000) 22.820 12.434 ( -0.606 -0.606 0.000) 0.857 12.597 ( -10.639 -10.639 0.000) 15.046 12.845 ( 9.144 9.144 0.000) 12.932 13.370 ( -16.260 -16.260 0.000) 22.995 13.579 ( -12.604 -12.604 0.000) 17.824 14.871 ( 17.372 17.372 0.000) 24.568 15.723 ( -9.016 -9.016 0.000) 12.750 16.988 ( 5.321 5.321 0.000) 7.525 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.402 ( 19.933 12.951 0.000) 23.771 1.570 ( 22.321 5.186 0.000) 22.915 2.383 ( 5.558 16.903 0.000) 17.794 2.684 ( 16.691 1.589 0.000) 16.767 2.944 ( 13.565 11.516 0.000) 17.794 3.189 ( 5.343 3.705 0.000) 6.502 3.231 ( 0.180 -4.265 0.000) 4.269 3.337 ( 0.233 1.230 0.000) 1.252 3.872 ( -1.131 5.688 0.000) 5.800 4.816 ( 5.864 26.631 0.000) 27.269 5.300 ( 27.425 2.242 0.000) 27.517 6.201 ( -13.236 -6.600 0.000) 14.791 8.479 ( 3.489 -26.358 0.000) 26.588 8.822 ( 13.081 -23.876 0.000) 27.224 9.138 ( -12.947 -9.603 0.000) 16.120 10.768 ( 6.995 -1.372 0.000) 7.128 12.331 ( -14.002 -14.627 0.000) 20.249 12.456 ( 2.292 11.007 0.000) 11.243 13.009 ( 4.798 4.407 0.000) 6.515 13.029 ( -17.583 -22.476 0.000) 28.537 13.354 ( -9.186 -15.051 0.000) 17.632 15.202 ( 15.373 20.984 0.000) 26.012 15.527 ( -10.112 -4.451 0.000) 11.048 17.006 ( -2.630 13.861 0.000) 14.108 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.818 ( 21.427 11.071 0.000) 24.118 1.983 ( 17.730 5.177 0.000) 18.470 2.491 ( 5.331 17.394 0.000) 18.193 2.968 ( 10.330 0.713 0.000) 10.354 3.094 ( 3.117 6.220 0.000) 6.957 3.276 ( 3.337 -2.145 0.000) 3.967 3.350 ( 1.270 2.410 0.000) 2.724 3.352 ( 10.158 0.388 0.000) 10.166 3.826 ( -2.907 5.177 0.000) 5.937 4.944 ( 6.647 27.105 0.000) 27.909 5.823 ( 24.085 1.412 0.000) 24.127 5.963 ( -9.776 -6.171 0.000) 11.561 8.560 ( -2.088 -14.286 0.000) 14.437 8.942 ( 0.125 -33.766 0.000) 33.767 9.176 ( 21.041 -36.643 0.000) 42.254 10.837 ( 0.111 -17.409 0.000) 17.409 12.066 ( -12.132 -24.157 0.000) 27.032 12.451 ( -6.929 3.573 0.000) 7.796 12.730 ( -8.102 -11.501 0.000) 14.068 12.924 ( -12.897 -6.843 0.000) 14.600 13.301 ( 3.340 -8.350 0.000) 8.993 15.334 ( -8.846 1.535 0.000) 8.978 15.473 ( 11.529 23.373 0.000) 26.062 16.916 ( -5.685 19.254 0.000) 20.075 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.242 ( 20.413 10.382 0.000) 22.901 2.254 ( 9.368 7.833 0.000) 12.212 2.592 ( 4.495 18.657 0.000) 19.191 3.064 ( -0.511 2.593 0.000) 2.643 3.141 ( 1.849 7.653 0.000) 7.874 3.331 ( 2.060 -0.062 0.000) 2.061 3.385 ( 1.646 2.050 0.000) 2.629 3.542 ( 8.019 -4.161 0.000) 9.034 3.773 ( -2.154 3.152 0.000) 3.818 5.070 ( 5.631 25.985 0.000) 26.588 5.827 ( -3.843 -7.576 0.000) 8.494 6.234 ( 16.438 0.994 0.000) 16.468 8.352 ( -12.942 -0.160 0.000) 12.943 9.193 ( 19.125 -51.483 0.000) 54.920 9.616 ( 21.637 -41.002 0.000) 46.361 10.765 ( -7.520 -32.783 0.000) 33.634 11.853 ( -9.087 -37.681 0.000) 38.761 12.191 ( -13.994 -22.553 0.000) 26.542 12.611 ( -16.367 -7.886 0.000) 18.167 12.713 ( 2.167 16.848 0.000) 16.987 13.386 ( 4.024 -9.630 0.000) 10.437 15.184 ( -5.937 8.048 0.000) 10.001 15.658 ( 6.922 24.681 0.000) 25.633 16.805 ( -4.935 22.253 0.000) 22.794 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.371 ( 2.702 9.139 0.000) 9.530 2.596 ( 12.938 12.952 0.000) 18.307 2.660 ( 2.215 18.709 0.000) 18.839 2.982 ( -6.144 2.489 0.000) 6.629 3.165 ( 0.575 10.158 0.000) 10.175 3.358 ( 0.695 0.009 0.000) 0.695 3.400 ( 0.030 1.605 0.000) 1.605 3.659 ( 3.468 -4.902 0.000) 6.005 3.741 ( -1.141 1.611 0.000) 1.975 5.153 ( 2.297 24.581 0.000) 24.688 5.790 ( -0.519 -8.590 0.000) 8.605 6.461 ( 5.834 0.815 0.000) 5.891 8.156 ( -5.440 -0.056 0.000) 5.440 9.557 ( 13.478 -45.654 0.000) 47.602 9.965 ( 10.749 -39.055 0.000) 40.508 10.570 ( -9.041 -50.233 0.000) 51.040 11.711 ( -4.428 -54.353 0.000) 54.533 11.992 ( -5.156 -24.872 0.000) 25.400 12.349 ( -7.777 -1.693 0.000) 7.959 12.750 ( 1.071 22.252 0.000) 22.278 13.444 ( 1.548 -12.402 0.000) 12.498 15.103 ( -2.083 12.547 0.000) 12.719 15.750 ( 2.278 25.230 0.000) 25.333 16.734 ( -1.896 23.586 0.000) 23.663 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.709 ( 17.412 17.412 0.000) 24.624 1.796 ( 16.423 16.423 0.000) 23.226 2.721 ( 12.753 12.753 0.000) 18.035 2.736 ( 7.308 7.308 0.000) 10.334 3.132 ( 3.650 3.650 0.000) 5.162 3.171 ( 3.232 3.232 0.000) 4.570 3.284 ( 4.473 4.473 0.000) 6.326 3.368 ( 1.797 1.797 0.000) 2.541 3.950 ( 1.499 1.499 0.000) 2.120 5.312 ( 16.207 16.207 0.000) 22.920 5.422 ( 15.926 15.926 0.000) 22.523 6.031 ( -10.294 -10.294 0.000) 14.558 8.063 ( -13.147 -13.147 0.000) 18.592 8.509 ( -6.907 -6.907 0.000) 9.768 8.915 ( -13.897 -13.897 0.000) 19.653 10.648 ( -8.653 -8.653 0.000) 12.238 11.930 ( -22.944 -22.944 0.000) 32.448 12.547 ( -24.938 -24.938 0.000) 35.268 12.701 ( 11.713 11.713 0.000) 16.565 13.085 ( -11.380 -11.380 0.000) 16.094 13.097 ( 1.452 1.452 0.000) 2.053 15.441 ( -3.735 -3.735 0.000) 5.281 15.595 ( 17.795 17.795 0.000) 25.165 17.185 ( 4.349 4.349 0.000) 6.151 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.084 ( 19.693 15.105 0.000) 24.819 2.161 ( 18.247 12.564 0.000) 22.154 2.821 ( 5.375 13.784 0.000) 14.794 3.024 ( 12.404 6.389 0.000) 13.953 3.161 ( 2.882 0.105 0.000) 2.884 3.271 ( 3.405 3.965 0.000) 5.226 3.391 ( 6.178 1.601 0.000) 6.383 3.404 ( 1.727 2.829 0.000) 3.314 3.933 ( -2.700 4.490 0.000) 5.239 5.478 ( 6.264 25.742 0.000) 26.493 5.814 ( -10.480 -8.708 0.000) 13.626 5.879 ( 22.774 4.219 0.000) 23.162 7.983 ( 4.974 -31.608 0.000) 31.997 8.536 ( 8.906 -25.450 0.000) 26.964 8.584 ( -18.149 -12.645 0.000) 22.119 10.449 ( -11.878 -19.092 0.000) 22.485 11.466 ( -22.970 -32.570 0.000) 39.856 12.034 ( -25.065 -30.192 0.000) 39.241 12.808 ( -15.256 -5.974 0.000) 16.384 12.915 ( 9.095 14.225 0.000) 16.884 13.123 ( 0.208 -10.870 0.000) 10.872 15.387 ( -1.701 3.718 0.000) 4.089 15.902 ( 12.752 18.963 0.000) 22.851 17.208 ( -1.300 9.894 0.000) 9.979 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.463 ( 11.064 12.933 0.000) 17.020 2.480 ( 19.412 12.964 0.000) 23.343 2.932 ( 5.159 13.599 0.000) 14.545 3.191 ( 3.685 11.420 0.000) 12.000 3.248 ( 4.915 0.706 0.000) 4.965 3.316 ( 1.555 2.755 0.000) 3.163 3.432 ( 0.880 2.535 0.000) 2.683 3.517 ( 6.298 -0.189 0.000) 6.301 3.865 ( -3.761 5.204 0.000) 6.421 5.586 ( 4.322 25.006 0.000) 25.377 5.646 ( -5.771 -10.369 0.000) 11.867 6.271 ( 15.771 2.695 0.000) 16.000 8.152 ( -3.272 -40.286 0.000) 40.419 8.327 ( 8.156 -14.206 0.000) 16.381 8.824 ( 18.472 -36.103 0.000) 40.554 10.120 ( -22.184 -28.611 0.000) 36.204 11.019 ( -21.508 -41.671 0.000) 46.894 11.606 ( -16.237 -33.886 0.000) 37.576 12.493 ( -15.027 -6.134 0.000) 16.231 13.060 ( 5.402 15.442 0.000) 16.359 13.120 ( -0.198 -17.076 0.000) 17.077 15.369 ( -0.294 9.912 0.000) 9.916 16.103 ( 7.396 19.300 0.000) 20.668 17.162 ( -2.659 13.298 0.000) 13.561 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.602 ( 3.215 13.782 0.000) 14.152 2.829 ( 14.319 10.001 0.000) 17.466 2.992 ( -0.708 11.965 0.000) 11.986 3.182 ( -2.931 19.500 0.000) 19.719 3.311 ( 1.083 -2.796 0.000) 2.998 3.347 ( 1.307 6.668 0.000) 6.795 3.437 ( -0.181 2.019 0.000) 2.027 3.634 ( 4.560 1.014 0.000) 4.671 3.794 ( -2.912 3.620 0.000) 4.646 5.581 ( -1.270 -12.263 0.000) 12.328 5.646 ( 1.596 24.112 0.000) 24.164 6.488 ( 5.614 1.978 0.000) 5.952 7.971 ( -5.980 -24.026 0.000) 24.759 8.782 ( 26.096 -27.525 0.000) 37.929 9.178 ( 12.945 -38.208 0.000) 40.341 9.587 ( -27.491 -43.512 0.000) 51.469 10.648 ( -12.716 -49.214 0.000) 50.830 11.403 ( -4.562 -33.970 0.000) 34.275 12.265 ( -6.437 -6.948 0.000) 9.472 13.118 ( -0.057 -19.989 0.000) 19.989 13.132 ( 1.784 15.847 0.000) 15.947 15.367 ( 0.042 13.241 0.000) 13.242 16.200 ( 2.389 19.320 0.000) 19.468 17.120 ( -1.204 14.837 0.000) 14.886 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.409 ( 17.059 17.059 0.000) 24.125 2.462 ( 16.420 16.420 0.000) 23.221 3.014 ( 7.599 7.599 0.000) 10.747 3.182 ( 2.726 2.726 0.000) 3.856 3.245 ( 13.277 13.277 0.000) 18.776 3.348 ( 2.615 2.615 0.000) 3.698 3.428 ( 2.778 2.778 0.000) 3.928 3.455 ( 2.084 2.084 0.000) 2.947 3.981 ( 0.187 0.187 0.000) 0.264 5.619 ( -10.477 -10.477 0.000) 14.817 5.927 ( 13.953 13.953 0.000) 19.732 6.005 ( 12.621 12.621 0.000) 17.849 7.510 ( -14.715 -14.715 0.000) 20.810 8.206 ( -7.116 -7.116 0.000) 10.063 8.286 ( -16.199 -16.199 0.000) 22.909 10.105 ( -16.313 -16.313 0.000) 23.070 10.828 ( -30.569 -30.569 0.000) 43.231 11.398 ( -31.772 -31.772 0.000) 44.932 12.656 ( -10.673 -10.673 0.000) 15.094 12.872 ( -12.147 -12.147 0.000) 17.179 13.159 ( 9.959 9.959 0.000) 14.085 15.474 ( 4.697 4.697 0.000) 6.643 16.222 ( 12.989 12.989 0.000) 18.369 17.328 ( 2.800 2.800 0.000) 3.959 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.745 ( 15.797 13.224 0.000) 20.602 2.757 ( 11.597 15.670 0.000) 19.495 3.165 ( 7.323 11.768 0.000) 13.861 3.250 ( 2.668 1.299 0.000) 2.968 3.393 ( 2.781 3.323 0.000) 4.333 3.478 ( 4.693 8.388 0.000) 9.612 3.485 ( 5.065 9.236 0.000) 10.533 3.513 ( 5.996 0.126 0.000) 5.997 3.950 ( -3.031 2.770 0.000) 4.106 5.421 ( -8.448 -11.978 0.000) 14.657 6.048 ( 3.460 20.667 0.000) 20.955 6.336 ( 14.434 3.535 0.000) 14.861 7.352 ( -4.159 -34.130 0.000) 34.382 8.056 ( -2.302 -15.957 0.000) 16.122 8.242 ( 9.563 -20.976 0.000) 23.053 9.697 ( -26.998 -13.854 0.000) 30.345 10.254 ( -26.576 -34.109 0.000) 43.240 10.863 ( -19.142 -39.557 0.000) 43.945 12.356 ( -16.849 -7.301 0.000) 18.363 12.713 ( -4.476 -22.948 0.000) 23.380 13.314 ( 5.643 10.059 0.000) 11.534 15.560 ( 3.635 8.843 0.000) 9.561 16.423 ( 7.269 12.762 0.000) 14.687 17.346 ( -0.333 5.677 0.000) 5.687 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.907 ( 3.599 15.969 0.000) 16.370 2.993 ( 7.411 7.834 0.000) 10.784 3.270 ( 0.023 -0.718 0.000) 0.718 3.284 ( 3.739 17.086 0.000) 17.490 3.440 ( 1.227 2.880 0.000) 3.130 3.478 ( -0.417 2.134 0.000) 2.175 3.592 ( 1.943 19.405 0.000) 19.502 3.663 ( 7.158 1.612 0.000) 7.338 3.871 ( -4.253 3.479 0.000) 5.494 5.307 ( -2.758 -14.881 0.000) 15.135 6.093 ( 1.129 20.023 0.000) 20.055 6.536 ( 5.136 2.526 0.000) 5.724 7.262 ( -3.703 -39.958 0.000) 40.130 8.285 ( 21.918 -27.292 0.000) 35.004 8.490 ( 10.894 -29.614 0.000) 31.554 9.055 ( -32.474 -8.731 0.000) 33.628 9.810 ( -14.953 -33.642 0.000) 36.815 10.644 ( -4.362 -41.326 0.000) 41.556 12.091 ( -7.669 -9.833 0.000) 12.470 12.659 ( -1.269 -25.308 0.000) 25.340 13.388 ( 1.820 10.004 0.000) 10.168 15.611 ( 1.331 10.779 0.000) 10.861 16.518 ( 2.301 12.531 0.000) 12.741 17.335 ( -0.470 7.093 0.000) 7.108 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.994 ( 11.128 11.128 0.000) 15.737 3.036 ( 10.832 10.832 0.000) 15.319 3.289 ( 1.212 1.212 0.000) 1.714 3.415 ( 11.790 11.790 0.000) 16.673 3.466 ( 4.610 4.610 0.000) 6.519 3.521 ( 2.330 2.330 0.000) 3.295 3.542 ( 3.728 3.728 0.000) 5.273 3.761 ( 11.964 11.964 0.000) 16.919 3.967 ( -1.036 -1.036 0.000) 1.465 5.179 ( -11.624 -11.624 0.000) 16.439 6.383 ( 8.477 8.477 0.000) 11.988 6.409 ( 7.492 7.492 0.000) 10.596 6.813 ( -20.208 -20.208 0.000) 28.578 7.800 ( -6.252 -6.252 0.000) 8.842 8.001 ( -3.704 -3.704 0.000) 5.239 9.462 ( -14.612 -14.612 0.000) 20.664 9.671 ( -23.921 -23.921 0.000) 33.830 10.113 ( -30.626 -30.626 0.000) 43.312 12.199 ( -12.030 -12.030 0.000) 17.014 12.268 ( -15.791 -15.791 0.000) 22.332 13.468 ( 5.518 5.518 0.000) 7.803 15.709 ( 5.839 5.839 0.000) 8.258 16.618 ( 6.946 6.946 0.000) 9.824 17.412 ( 1.473 1.473 0.000) 2.083 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 3.160 ( 4.637 8.260 0.000) 9.473 3.180 ( 4.028 9.120 0.000) 9.969 3.280 ( -1.407 1.292 0.000) 1.910 3.504 ( 0.202 1.682 0.000) 1.695 3.516 ( 0.783 6.732 0.000) 6.778 3.661 ( 7.006 18.661 0.000) 19.933 3.693 ( 8.070 1.320 0.000) 8.177 3.914 ( -3.726 0.468 0.000) 3.756 3.929 ( 4.176 13.976 0.000) 14.587 4.995 ( -5.514 -16.029 0.000) 16.951 6.427 ( 0.790 13.038 0.000) 13.062 6.534 ( -7.387 -30.758 0.000) 31.632 6.581 ( 4.671 1.803 0.000) 5.007 7.842 ( 7.183 -13.422 0.000) 15.223 8.020 ( 2.730 -17.206 0.000) 17.422 9.023 ( -21.095 1.556 0.000) 21.152 9.321 ( -9.903 -15.449 0.000) 18.350 9.797 ( -4.522 -41.520 0.000) 41.765 11.900 ( -9.481 -8.496 0.000) 12.731 12.148 ( -2.332 -24.121 0.000) 24.234 13.540 ( 1.747 5.379 0.000) 5.655 15.789 ( 2.013 6.804 0.000) 7.096 16.708 ( 2.164 6.719 0.000) 7.059 17.425 ( 0.131 2.425 0.000) 2.429 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 5.83e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.272 ( 2.011 2.011 0.000) 2.844 3.287 ( 3.599 3.599 0.000) 5.090 3.294 ( -0.260 -0.260 0.000) 0.368 3.522 ( 0.385 0.385 0.000) 0.545 3.686 ( 5.323 5.323 0.000) 7.528 3.723 ( 3.587 3.587 0.000) 5.073 3.885 ( -3.093 -3.093 0.000) 4.375 4.009 ( 13.478 13.478 0.000) 19.061 4.131 ( 5.428 5.428 0.000) 7.676 4.695 ( -11.854 -11.854 0.000) 16.764 6.096 ( -11.726 -11.726 0.000) 16.583 6.603 ( 2.684 2.684 0.000) 3.796 6.606 ( 2.419 2.419 0.000) 3.421 7.760 ( 2.210 2.210 0.000) 3.126 7.796 ( -5.469 -5.469 0.000) 7.734 9.029 ( -6.028 -6.028 0.000) 8.525 9.131 ( -15.503 -15.503 0.000) 21.924 9.152 ( -3.078 -3.078 0.000) 4.354 11.776 ( -7.110 -7.110 0.000) 10.055 11.777 ( -7.047 -7.047 0.000) 9.966 13.610 ( 1.681 1.681 0.000) 2.377 15.880 ( 2.304 2.304 0.000) 3.259 16.795 ( 2.076 2.076 0.000) 2.935 17.450 ( 0.460 0.460 0.000) 0.651 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.314 ( 0.000 0.000 15.587) 15.587 0.314 ( 0.000 0.000 15.587) 15.587 0.645 ( 0.000 0.000 32.325) 32.325 1.696 ( -0.000 0.000 -2.256) 2.256 1.696 ( -0.000 -0.000 -2.256) 2.256 2.861 ( -0.000 0.000 -0.318) 0.318 2.861 ( -0.000 0.000 -0.318) 0.318 3.613 ( 0.000 0.000 -12.013) 12.013 4.006 ( -0.000 0.000 -0.585) 0.585 4.006 ( 0.000 0.000 -0.585) 0.585 4.812 ( -0.000 0.000 5.750) 5.750 7.220 ( 0.000 0.000 0.248) 0.248 8.808 ( -0.000 -0.000 0.094) 0.094 8.808 ( 0.000 0.000 0.094) 0.094 8.928 ( 0.000 0.000 -0.033) 0.033 8.928 ( 0.000 0.000 -0.033) 0.033 9.635 ( -0.000 0.000 0.292) 0.292 12.906 ( 0.000 0.000 -0.170) 0.170 14.013 ( 0.000 0.000 -0.200) 0.200 14.013 ( 0.000 0.000 -0.200) 0.200 14.160 ( 0.000 0.000 0.254) 0.254 14.160 ( -0.000 -0.000 0.254) 0.254 15.882 ( -0.000 0.000 4.890) 4.890 16.249 ( 0.000 0.000 -0.156) 0.156 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.587 ( 7.358 0.000 20.023) 21.332 0.720 ( 27.791 0.000 6.055) 28.443 1.028 ( 39.237 0.000 6.789) 39.820 1.739 ( 4.043 0.000 -1.913) 4.473 1.875 ( 16.354 0.000 0.497) 16.362 2.886 ( 2.403 0.000 -0.290) 2.421 3.093 ( 11.548 0.000 -10.616) 15.686 3.522 ( -4.121 0.000 -9.151) 10.036 4.010 ( 0.428 0.000 -0.568) 0.711 4.121 ( -25.813 0.000 24.010) 35.253 4.249 ( 19.841 0.000 -1.959) 19.938 7.016 ( -14.822 0.000 2.294) 14.999 8.923 ( 11.340 0.000 0.103) 11.341 9.057 ( 12.721 0.000 -0.040) 12.721 9.136 ( 17.007 0.000 1.309) 17.057 9.616 ( -0.806 0.000 0.432) 0.915 10.818 ( 81.594 0.000 -69.616) 107.257 12.881 ( -2.236 0.000 -0.476) 2.286 13.669 ( -29.178 0.000 27.585) 40.153 13.974 ( -3.887 0.000 -0.153) 3.890 14.135 ( -2.576 0.000 0.204) 2.585 14.173 ( 9.288 0.000 7.095) 11.688 16.070 ( -1.028 0.000 -17.769) 17.799 16.216 ( 4.450 0.000 -11.658) 12.478 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.818 ( 16.197 0.000 10.632) 19.375 1.251 ( 24.151 0.000 2.378) 24.267 1.822 ( 37.371 0.000 -2.608) 37.462 1.842 ( 5.748 0.000 -1.142) 5.861 2.287 ( 23.741 0.000 4.777) 24.216 2.954 ( 4.285 0.000 -0.201) 4.290 3.221 ( 2.695 0.000 -7.563) 8.028 3.499 ( 0.301 0.000 -4.258) 4.269 3.811 ( -8.160 0.000 9.444) 12.481 4.022 ( 0.665 0.000 -0.513) 0.840 4.721 ( 26.456 0.000 -2.118) 26.540 6.682 ( -17.451 0.000 2.386) 17.613 9.248 ( 20.657 0.000 0.122) 20.657 9.305 ( -5.078 0.000 3.828) 6.360 9.421 ( 23.123 0.000 -0.049) 23.123 9.785 ( 20.301 0.000 0.650) 20.311 11.753 ( 24.528 0.000 -32.179) 40.461 12.810 ( -6.583 0.000 3.264) 7.348 13.160 ( -18.746 0.000 21.715) 28.687 13.857 ( -7.812 0.000 -0.029) 7.812 14.058 ( -5.038 0.000 0.069) 5.038 14.401 ( 12.350 0.000 8.253) 14.854 15.883 ( -12.422 0.000 -4.886) 13.348 16.302 ( 0.562 0.000 -22.988) 22.995 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.200 ( 21.158 0.000 5.202) 21.788 1.667 ( 17.392 0.000 0.760) 17.409 1.954 ( 5.233 0.000 -0.369) 5.246 2.448 ( 23.833 0.000 -7.415) 24.960 2.781 ( 23.743 0.000 7.702) 24.961 3.051 ( 5.216 0.000 -0.065) 5.216 3.257 ( 1.471 0.000 -4.307) 4.551 3.485 ( -0.413 0.000 1.947) 1.990 3.756 ( 1.653 0.000 -1.959) 2.563 4.035 ( 0.644 0.000 -0.426) 0.773 5.273 ( 27.900 0.000 -1.658) 27.949 6.350 ( -15.032 0.000 2.165) 15.187 9.067 ( -16.608 0.000 4.051) 17.095 9.723 ( 26.020 0.000 0.133) 26.020 9.956 ( 29.682 0.000 -0.037) 29.682 10.234 ( 21.877 0.000 1.289) 21.915 12.045 ( 7.133 0.000 -10.779) 12.926 12.541 ( -17.029 0.000 12.437) 21.087 13.025 ( 2.448 0.000 -2.300) 3.359 13.662 ( -11.777 0.000 0.137) 11.778 13.935 ( -7.191 0.000 -0.117) 7.191 14.642 ( 11.421 0.000 8.887) 14.472 15.612 ( -14.539 0.000 -1.436) 14.609 16.245 ( -5.613 0.000 -16.803) 17.716 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.642 ( 22.628 0.000 3.644) 22.919 1.949 ( 10.937 0.000 -0.133) 10.938 2.045 ( 3.801 0.000 0.221) 3.807 2.757 ( 7.576 0.000 -8.387) 11.302 3.107 ( 6.965 0.000 7.474) 10.217 3.154 ( 4.929 0.000 0.066) 4.929 3.282 ( 1.516 0.000 -1.647) 2.239 3.573 ( 7.900 0.000 -0.176) 7.902 3.864 ( 10.295 0.000 -4.006) 11.047 4.046 ( 0.456 0.000 -0.326) 0.560 5.803 ( 24.385 0.000 -1.099) 24.410 6.105 ( -9.100 0.000 1.329) 9.197 8.684 ( -20.697 0.000 1.788) 20.774 10.253 ( 26.109 0.000 0.134) 26.109 10.580 ( 31.952 0.000 -0.006) 31.952 10.622 ( 16.685 0.000 0.797) 16.704 12.087 ( -3.096 0.000 0.979) 3.247 12.254 ( -9.651 0.000 3.470) 10.256 13.145 ( 8.255 0.000 -5.310) 9.815 13.387 ( -15.633 0.000 0.311) 15.636 13.776 ( -8.537 0.000 -0.321) 8.543 14.846 ( 8.714 0.000 9.347) 12.778 15.309 ( -15.442 0.000 -0.009) 15.442 16.105 ( -7.705 0.000 -10.945) 13.385 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.087 ( 21.193 0.000 4.088) 21.583 2.097 ( 2.884 0.000 -0.022) 2.884 2.122 ( 5.151 0.000 -0.003) 5.151 2.813 ( -0.113 0.000 -7.373) 7.374 3.112 ( -4.039 0.000 3.872) 5.595 3.240 ( 3.479 0.000 0.155) 3.482 3.327 ( 1.783 0.000 -1.500) 2.330 3.677 ( 2.499 0.000 0.012) 2.499 4.053 ( 0.240 0.000 -0.240) 0.339 4.139 ( 14.038 0.000 -4.548) 14.756 5.990 ( -2.694 0.000 0.621) 2.764 6.219 ( 16.610 0.000 -0.643) 16.623 8.288 ( -17.583 0.000 -2.538) 17.765 10.727 ( 20.179 0.000 0.141) 20.180 10.897 ( 10.779 0.000 0.290) 10.783 11.205 ( 29.767 0.000 0.004) 29.767 11.949 ( -7.649 0.000 2.538) 8.059 12.167 ( -1.583 0.000 1.013) 1.879 13.042 ( -18.500 0.000 0.483) 18.506 13.321 ( 8.649 0.000 -4.177) 9.605 13.607 ( -7.868 0.000 -0.507) 7.885 14.978 ( 2.051 0.000 7.191) 7.478 15.019 ( -10.502 0.000 2.177) 10.725 15.961 ( -6.134 0.000 -6.630) 9.032 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.129 ( 0.708 0.000 0.478) 0.854 2.194 ( 1.820 0.000 -0.540) 1.898 2.443 ( 12.270 0.000 6.514) 13.892 2.797 ( -1.117 0.000 -6.546) 6.641 3.006 ( -4.984 0.000 0.909) 5.066 3.288 ( 1.248 0.000 0.198) 1.263 3.339 ( -0.127 0.000 -2.798) 2.801 3.700 ( 0.317 0.000 0.438) 0.541 4.056 ( 0.070 0.000 -0.190) 0.203 4.343 ( 5.484 0.000 -5.189) 7.550 5.970 ( -0.056 0.000 0.449) 0.452 6.448 ( 5.891 0.000 -0.399) 5.904 8.032 ( -6.978 0.000 -5.985) 9.194 11.017 ( 7.871 0.000 0.160) 7.873 11.047 ( 3.946 0.000 0.208) 3.952 11.711 ( 17.740 0.000 -0.112) 17.740 11.837 ( -3.018 0.000 0.631) 3.083 12.148 ( -0.452 0.000 2.437) 2.478 12.691 ( -13.734 0.000 0.707) 13.752 13.458 ( 4.105 0.000 -2.996) 5.082 13.487 ( -3.464 0.000 -0.632) 3.521 14.807 ( -5.868 0.000 -0.806) 5.923 15.050 ( 1.470 0.000 9.188) 9.304 15.875 ( -2.247 0.000 -4.030) 4.614 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.659 ( 6.280 6.280 17.277) 19.426 0.665 ( 12.557 12.557 6.347) 18.859 1.496 ( 30.960 30.960 0.913) 43.794 1.841 ( 6.918 6.918 -2.558) 10.112 1.974 ( 11.953 11.953 3.304) 17.224 2.918 ( 2.844 2.844 -0.363) 4.038 3.153 ( 3.468 3.468 -10.042) 11.176 3.503 ( -0.207 -0.207 -7.560) 7.566 3.948 ( -11.348 -11.348 16.781) 23.219 4.192 ( 9.006 9.006 -0.367) 12.742 4.292 ( 10.323 10.323 -1.199) 14.648 6.907 ( -10.388 -10.388 2.335) 14.875 8.789 ( -0.990 -0.990 0.433) 1.465 8.841 ( -4.523 -4.523 0.660) 6.430 9.579 ( -3.017 -3.017 0.760) 4.334 9.594 ( 26.890 26.890 1.395) 38.054 11.456 ( 38.502 38.502 -50.856) 74.505 12.843 ( -3.507 -3.507 -0.941) 5.048 13.465 ( -18.467 -18.467 32.326) 41.558 13.856 ( -7.883 -7.883 0.125) 11.148 14.004 ( -7.668 -7.668 0.197) 10.846 14.343 ( 12.251 12.251 7.787) 18.995 16.043 ( -6.612 -6.612 -5.140) 10.671 16.361 ( 11.352 11.352 -29.347) 33.451 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.880 ( 15.863 6.761 8.748) 19.336 1.110 ( 25.870 -5.467 3.040) 26.615 1.962 ( 6.314 11.275 -1.572) 13.018 2.098 ( 27.092 18.737 -3.699) 33.147 2.341 ( 22.833 6.431 6.051) 24.481 2.992 ( 4.427 3.495 -0.433) 5.657 3.193 ( 1.116 -2.421 -7.959) 8.393 3.505 ( -1.166 -0.171 0.295) 1.215 3.774 ( -5.000 -0.578 3.867) 6.348 4.255 ( 2.024 19.309 -0.324) 19.418 4.719 ( 26.302 0.237 -1.620) 26.353 6.635 ( -15.725 -4.921 2.431) 16.655 8.890 ( 7.790 -22.645 1.735) 24.010 8.964 ( 16.420 -19.818 0.291) 25.738 9.468 ( -6.658 -2.177 1.252) 7.116 10.149 ( 26.766 24.524 1.923) 36.353 12.007 ( 17.268 19.094 -23.464) 34.833 12.746 ( -6.941 -6.134 0.967) 9.313 13.092 ( -14.874 -6.189 20.312) 25.926 13.682 ( -9.878 -13.855 0.707) 17.031 13.861 ( -7.203 -14.725 0.084) 16.393 14.607 ( 13.614 16.023 8.452) 22.661 15.851 ( -11.624 -4.288 -2.238) 12.590 16.505 ( 2.565 15.886 -25.063) 29.784 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.253 ( 20.688 5.694 4.504) 21.925 1.592 ( 21.196 -4.682 0.961) 21.728 2.082 ( 5.629 11.828 -0.323) 13.103 2.563 ( 18.908 8.410 -5.529) 21.420 2.812 ( 21.606 3.751 6.085) 22.758 3.092 ( 5.853 3.614 -0.539) 6.900 3.219 ( 1.789 -3.367 -5.594) 6.770 3.454 ( -2.214 -2.366 4.838) 5.823 3.733 ( -0.344 1.600 -3.655) 4.005 4.310 ( 3.663 21.923 -0.733) 22.239 5.271 ( 27.978 0.087 -1.332) 28.010 6.320 ( -14.845 -3.097 2.143) 15.315 8.969 ( -6.436 -13.061 3.910) 15.076 9.383 ( 24.113 -28.548 -0.040) 37.368 9.445 ( 10.111 -25.046 0.149) 27.010 10.636 ( 21.633 17.631 1.540) 27.950 12.200 ( 3.450 11.991 -6.019) 13.853 12.527 ( -13.246 -2.314 7.771) 15.531 12.979 ( 2.084 -3.294 -2.191) 4.472 13.453 ( -13.157 -17.581 1.047) 21.984 13.703 ( -8.530 -18.145 -0.002) 20.050 14.872 ( 12.540 18.868 8.732) 24.279 15.596 ( -13.623 -2.172 -0.570) 13.806 16.483 ( -4.029 19.607 -16.907) 26.201 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.686 ( 22.181 4.847 3.199) 22.929 1.939 ( 13.498 -0.135 -0.133) 13.499 2.184 ( 4.522 12.777 0.497) 13.563 2.826 ( 7.015 5.803 -6.913) 11.431 3.090 ( 6.114 -0.168 4.747) 7.742 3.220 ( 4.392 4.327 1.027) 6.251 3.275 ( 3.980 -0.869 -3.064) 5.097 3.504 ( 8.408 -6.109 2.062) 10.595 3.736 ( 0.654 -1.819 -3.749) 4.218 4.406 ( 6.046 24.529 -1.331) 25.298 5.803 ( 24.436 0.126 -0.905) 24.453 6.072 ( -9.416 -3.266 1.313) 10.053 8.679 ( -18.768 -0.941 1.857) 18.883 9.794 ( 21.067 -44.621 0.427) 49.346 9.894 ( 25.686 -31.531 0.016) 40.669 11.013 ( 16.144 5.176 0.663) 16.966 12.205 ( -1.892 10.291 1.506) 10.571 12.302 ( -8.129 2.119 2.488) 8.762 13.050 ( 1.402 -9.677 -5.463) 11.201 13.162 ( -15.124 -18.650 1.090) 24.036 13.541 ( -6.364 -16.693 -0.133) 17.865 15.097 ( 9.660 20.989 9.029) 24.807 15.318 ( -13.879 0.576 0.145) 13.891 16.372 ( -6.440 22.180 -10.830) 25.509 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.115 ( 18.268 4.581 2.748) 19.034 2.141 ( 8.042 3.047 -0.344) 8.607 2.266 ( 4.472 13.588 1.151) 14.351 2.882 ( 0.076 6.128 -6.610) 9.013 3.117 ( -2.516 0.887 3.144) 4.123 3.277 ( 2.466 2.504 -0.527) 3.554 3.340 ( 1.772 1.564 -0.983) 2.560 3.664 ( 4.497 -2.508 -0.051) 5.149 3.777 ( 3.843 -9.995 -1.935) 10.882 4.544 ( 7.089 24.299 -2.254) 25.412 5.950 ( -3.013 -3.971 0.602) 5.021 6.220 ( 16.645 0.162 -0.528) 16.655 8.307 ( -16.778 1.699 -2.257) 17.014 10.199 ( 18.033 -46.982 0.440) 50.326 10.372 ( 20.919 -31.542 0.177) 37.849 11.286 ( 11.172 -13.532 0.445) 17.553 12.155 ( -1.418 19.388 2.141) 19.558 12.222 ( -0.647 -0.139 0.434) 0.792 12.807 ( -17.440 -18.845 0.825) 25.689 12.994 ( -9.100 -28.358 -2.882) 29.921 13.513 ( 3.197 -5.679 -1.248) 6.635 15.056 ( -11.418 4.296 -0.352) 12.204 15.254 ( 5.738 22.547 9.466) 25.118 16.250 ( -5.274 23.913 -6.907) 25.444 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.224 ( 1.997 4.269 -1.263) 4.879 2.286 ( 1.537 13.792 1.007) 13.914 2.496 ( 12.057 5.286 5.422) 14.238 2.860 ( -1.940 5.412 -5.650) 8.061 3.036 ( -3.886 3.432 1.154) 5.311 3.313 ( 0.888 1.388 -1.099) 1.981 3.350 ( -0.131 1.714 -1.984) 2.625 3.701 ( 0.463 0.091 -0.316) 0.568 3.845 ( 1.927 -12.036 -0.993) 12.229 4.655 ( 3.242 22.224 -3.023) 22.662 5.926 ( -0.162 -4.416 0.423) 4.439 6.449 ( 5.904 0.188 -0.318) 5.916 8.062 ( -6.709 2.720 -5.495) 9.089 10.463 ( 7.229 -42.556 0.029) 43.166 10.680 ( 8.537 -29.653 0.435) 30.861 11.448 ( 4.433 -31.962 1.026) 32.284 12.197 ( 5.450 23.504 0.478) 24.133 12.242 ( 1.766 4.804 1.714) 5.397 12.480 ( -13.621 -14.314 0.773) 19.774 12.803 ( -7.126 -45.027 -2.154) 45.638 13.589 ( 2.730 -3.011 -1.409) 4.302 14.886 ( -4.745 7.668 -0.776) 9.050 15.330 ( 1.826 23.516 9.250) 25.335 16.175 ( -1.953 24.796 -4.779) 25.327 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.095 ( 14.347 14.347 5.533) 21.031 1.199 ( 14.211 14.211 2.726) 20.281 2.211 ( 11.109 11.109 -2.801) 15.958 2.387 ( 12.777 12.777 0.947) 18.095 2.614 ( 18.364 18.364 2.280) 26.070 3.079 ( 4.912 4.912 -0.642) 6.977 3.147 ( -1.610 -1.610 -7.569) 7.904 3.471 ( -2.805 -2.805 6.448) 7.570 3.800 ( 1.955 1.955 -4.390) 5.188 4.681 ( 14.708 14.708 -0.063) 20.801 4.787 ( 14.434 14.434 -1.325) 20.455 6.477 ( -10.835 -10.835 2.411) 15.511 8.554 ( -9.751 -9.751 1.834) 13.911 8.714 ( -3.175 -3.175 0.639) 4.535 9.367 ( -7.926 -7.926 1.297) 11.284 10.573 ( 16.537 16.537 3.082) 23.589 12.334 ( 11.589 11.589 -7.609) 18.069 12.573 ( -10.916 -10.916 -2.335) 15.613 12.976 ( -3.249 -3.249 10.491) 11.453 13.378 ( -16.138 -16.138 0.701) 22.833 13.584 ( -12.440 -12.440 0.552) 17.602 14.950 ( 17.426 17.426 8.464) 26.058 15.717 ( -8.589 -8.589 -0.654) 12.164 16.771 ( 8.994 8.994 -21.021) 24.570 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.435 ( 19.152 12.348 3.281) 23.022 1.584 ( 21.601 5.284 1.416) 22.283 2.377 ( 6.634 16.570 -0.726) 17.864 2.687 ( 15.502 3.980 0.535) 16.014 2.953 ( 14.035 9.448 0.682) 16.933 3.129 ( 1.111 -2.373 -5.796) 6.361 3.192 ( 5.548 3.430 -1.238) 6.639 3.420 ( -1.646 -0.784 5.640) 5.928 3.815 ( -0.703 5.142 -5.545) 7.594 4.810 ( 5.646 26.858 -0.572) 27.451 5.292 ( 27.568 2.489 -0.708) 27.689 6.223 ( -13.573 -6.717 2.025) 15.279 8.505 ( 3.886 -26.881 2.441) 27.270 8.823 ( 12.627 -23.732 0.158) 26.883 9.150 ( -13.235 -9.425 1.113) 16.286 10.799 ( 6.498 -0.750 3.030) 7.209 12.301 ( -13.048 -13.084 -2.655) 18.668 12.495 ( 3.152 9.228 3.640) 10.409 12.973 ( -1.881 0.272 -2.789) 3.375 13.053 ( -13.442 -18.849 1.465) 23.197 13.361 ( -9.373 -14.921 0.646) 17.632 15.282 ( 15.339 20.702 8.242) 27.052 15.528 ( -9.860 -4.175 0.178) 10.709 16.859 ( 0.440 15.575 -14.691) 21.415 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.843 ( 21.223 10.695 2.450) 23.892 1.984 ( 17.103 5.332 0.054) 17.915 2.500 ( 5.774 17.600 0.875) 18.543 2.937 ( 8.296 4.421 -2.407) 9.704 3.114 ( 3.672 2.049 0.865) 4.294 3.215 ( 5.502 -2.279 -4.375) 7.390 3.316 ( 6.140 3.403 -0.720) 7.057 3.433 ( 3.809 -0.437 4.147) 5.648 3.781 ( -2.299 4.855 -4.480) 6.995 4.934 ( 6.461 27.404 -0.954) 28.171 5.818 ( 24.184 1.629 -0.476) 24.244 5.976 ( -10.196 -6.203 1.262) 12.001 8.586 ( -3.571 -13.766 2.585) 14.455 8.936 ( 0.717 -34.634 -0.615) 34.646 9.178 ( 20.663 -36.400 0.180) 41.856 10.854 ( -0.631 -17.123 1.674) 17.216 12.047 ( -11.774 -24.332 -1.861) 27.095 12.476 ( -8.474 1.326 2.464) 8.924 12.743 ( -7.506 -10.146 1.167) 12.675 12.913 ( -11.535 -4.975 -1.215) 12.621 13.289 ( 2.519 -9.090 -1.147) 9.502 15.332 ( -8.898 1.518 -0.162) 9.028 15.557 ( 11.518 22.937 8.621) 27.075 16.819 ( -3.676 19.995 -9.807) 22.572 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.237 ( 10.368 7.814 -0.963) 13.019 2.273 ( 19.051 9.857 2.326) 21.575 2.605 ( 4.560 18.909 1.396) 19.501 3.019 ( 0.668 6.964 -3.323) 7.745 3.162 ( 0.785 3.495 0.504) 3.618 3.289 ( 2.124 -1.098 -3.340) 4.108 3.394 ( 2.017 2.953 0.723) 3.648 3.559 ( 6.828 -3.881 1.460) 7.988 3.740 ( -1.529 2.687 -3.183) 4.437 5.056 ( 5.464 26.463 -1.297) 27.052 5.834 ( -4.046 -7.565 0.594) 8.599 6.232 ( 16.536 1.147 -0.257) 16.578 8.336 ( -14.811 0.251 -1.538) 14.893 9.198 ( 19.216 -51.393 0.579) 54.871 9.618 ( 21.743 -41.030 0.134) 46.436 10.773 ( -7.618 -32.849 0.799) 33.730 11.839 ( -8.945 -37.777 -1.354) 38.845 12.202 ( -14.172 -22.734 1.092) 26.812 12.604 ( -14.698 -6.418 -0.517) 16.046 12.736 ( 0.627 16.071 2.037) 16.212 13.369 ( 4.095 -9.647 -1.591) 10.600 15.179 ( -6.140 7.935 -0.505) 10.046 15.743 ( 6.908 24.152 8.592) 26.549 16.739 ( -3.777 22.486 -6.752) 23.780 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.351 ( 2.542 8.855 -1.874) 9.401 2.625 ( 12.322 13.630 2.686) 18.570 2.677 ( 3.354 17.153 1.889) 17.579 2.968 ( -5.379 5.413 -1.031) 7.700 3.160 ( -0.300 8.443 -1.049) 8.513 3.308 ( 0.175 -1.538 -4.419) 4.682 3.411 ( 0.154 3.339 0.726) 3.420 3.663 ( 3.246 -4.477 0.287) 5.538 3.718 ( -0.908 0.700 -2.056) 2.354 5.137 ( 2.215 25.226 -1.549) 25.371 5.795 ( -0.520 -8.590 0.408) 8.616 6.459 ( 5.873 0.928 -0.122) 5.947 8.113 ( -6.198 0.885 -4.119) 7.495 9.559 ( 13.118 -45.541 0.151) 47.393 9.970 ( 10.874 -39.167 0.406) 40.651 10.582 ( -8.660 -50.557 1.201) 51.307 11.697 ( -4.505 -53.814 -1.341) 54.019 12.000 ( -5.239 -24.842 0.839) 25.402 12.358 ( -7.393 -1.897 0.856) 7.681 12.759 ( 0.797 22.437 0.898) 22.470 13.428 ( 1.581 -12.437 -1.465) 12.622 15.095 ( -2.160 12.502 -0.789) 12.712 15.834 ( 2.232 24.663 8.466) 26.171 16.684 ( -1.492 23.557 -5.208) 24.172 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.734 ( 17.077 17.077 2.418) 24.272 1.808 ( 16.123 16.123 1.196) 22.833 2.697 ( 12.835 12.835 -2.399) 18.309 2.773 ( 7.322 7.322 3.790) 11.026 3.091 ( -0.602 -0.602 -5.075) 5.146 3.135 ( 7.765 7.765 -1.668) 11.108 3.276 ( 4.565 4.565 -0.752) 6.499 3.422 ( 0.926 0.926 4.407) 4.597 3.891 ( 1.768 1.768 -5.907) 6.415 5.313 ( 16.228 16.228 0.069) 22.950 5.415 ( 16.056 16.056 -0.734) 22.718 6.049 ( -10.542 -10.542 1.688) 15.003 8.082 ( -13.372 -13.372 1.817) 18.997 8.510 ( -7.052 -7.052 0.135) 9.973 8.927 ( -14.000 -14.000 1.130) 19.831 10.681 ( -9.135 -9.135 3.135) 13.294 11.906 ( -22.618 -22.618 -2.249) 32.066 12.555 ( -25.018 -25.018 0.805) 35.390 12.729 ( 11.049 11.049 2.802) 15.875 13.070 ( 1.800 1.800 -2.699) 3.710 13.093 ( -11.459 -11.459 0.812) 16.226 15.440 ( -3.703 -3.703 -0.135) 5.239 15.674 ( 17.506 17.506 8.190) 26.077 17.074 ( 6.130 6.130 -11.158) 14.130 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.103 ( 19.453 14.995 1.954) 24.639 2.165 ( 17.788 12.657 0.366) 21.834 2.839 ( 5.748 14.801 1.638) 15.962 3.018 ( 11.945 5.227 -0.348) 13.043 3.115 ( 3.099 -0.713 -4.519) 5.526 3.250 ( 4.024 4.266 -1.524) 6.059 3.373 ( 4.709 2.688 -1.095) 5.532 3.456 ( 2.440 2.070 3.705) 4.895 3.884 ( -2.078 4.467 -4.926) 6.967 5.474 ( 6.124 26.017 -0.388) 26.731 5.825 ( -10.247 -8.623 1.079) 13.435 5.878 ( 22.383 4.125 -0.109) 22.760 7.997 ( 4.593 -32.190 1.301) 32.542 8.526 ( 5.134 -23.227 -0.508) 23.793 8.600 ( -14.838 -14.560 1.019) 20.814 10.468 ( -12.625 -19.129 1.815) 22.991 11.450 ( -22.513 -32.132 -1.457) 39.261 12.041 ( -25.080 -30.455 0.721) 39.459 12.799 ( -14.038 -4.019 -0.720) 14.619 12.942 ( 7.302 10.787 2.477) 13.260 13.109 ( 0.640 -9.390 -1.332) 9.506 15.382 ( -1.908 3.537 -0.397) 4.039 15.978 ( 12.601 18.551 7.741) 23.724 17.128 ( 0.020 10.805 -8.077) 13.490 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.445 ( 11.016 12.965 -1.146) 17.051 2.507 ( 18.828 13.126 2.135) 23.051 2.952 ( 5.106 13.865 2.116) 14.926 3.183 ( 3.829 9.234 -1.153) 10.063 3.204 ( 5.232 1.761 -3.899) 6.758 3.307 ( 1.639 3.895 -0.607) 4.269 3.443 ( 2.171 2.267 0.273) 3.151 3.527 ( 4.801 -0.195 1.385) 5.001 3.826 ( -3.323 5.108 -3.785) 7.174 5.579 ( 4.059 24.645 -0.589) 24.984 5.655 ( -5.729 -9.655 0.709) 11.249 6.271 ( 15.827 2.785 -0.012) 16.070 8.144 ( -4.978 -38.508 -0.789) 38.837 8.335 ( 8.890 -15.624 0.732) 17.991 8.825 ( 18.471 -36.165 0.056) 40.609 10.126 ( -22.670 -28.625 0.579) 36.519 11.012 ( -21.107 -41.143 -0.619) 46.245 11.615 ( -16.123 -34.033 0.848) 37.668 12.492 ( -14.781 -6.191 -0.077) 16.025 13.069 ( 4.470 7.900 0.565) 9.094 13.114 ( 0.379 -9.517 -0.280) 9.529 15.361 ( -0.451 9.750 -0.771) 9.791 16.176 ( 7.269 18.712 7.429) 21.405 17.104 ( -1.864 13.728 -6.005) 15.100 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.578 ( 3.005 13.708 -2.133) 14.194 2.853 ( 14.335 10.551 2.320) 17.950 3.012 ( -0.680 11.589 2.080) 11.794 3.189 ( -2.403 18.954 0.487) 19.112 3.265 ( 0.811 -0.985 -3.838) 4.044 3.329 ( 0.960 6.622 -1.898) 6.955 3.465 ( 0.284 2.180 2.100) 3.041 3.630 ( 4.441 0.262 -0.433) 4.470 3.760 ( -2.972 3.396 -3.244) 5.558 5.583 ( -1.193 -10.625 0.279) 10.695 5.642 ( 1.481 22.874 -0.392) 22.925 6.489 ( 5.636 2.043 0.064) 5.995 7.953 ( -6.229 -22.581 -1.794) 23.493 8.783 ( 25.676 -27.815 0.053) 37.854 9.180 ( 12.947 -38.411 0.104) 40.535 9.588 ( -27.454 -44.137 0.104) 51.979 10.649 ( -12.497 -48.479 0.022) 50.064 11.414 ( -4.512 -33.861 1.028) 34.176 12.268 ( -6.342 -7.251 0.261) 9.637 13.102 ( 0.106 -19.404 -1.486) 19.461 13.145 ( 1.461 15.456 1.245) 15.575 15.357 ( -0.007 13.104 -0.969) 13.140 16.271 ( 2.327 18.663 7.209) 20.142 17.073 ( -0.929 15.041 -4.950) 15.862 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.429 ( 17.182 17.182 2.086) 24.389 2.465 ( 16.237 16.237 0.219) 22.964 3.039 ( 7.028 7.028 2.658) 10.288 3.134 ( 2.779 2.779 -4.594) 6.045 3.208 ( 11.968 11.968 -3.392) 17.262 3.324 ( 2.905 2.905 -2.036) 4.585 3.441 ( 4.298 4.298 1.083) 6.174 3.499 ( 2.019 2.019 3.643) 4.629 3.935 ( 0.565 0.565 -4.540) 4.610 5.628 ( -10.567 -10.567 0.919) 14.973 5.928 ( 13.944 13.944 0.105) 19.719 6.003 ( 12.701 12.701 -0.237) 17.964 7.515 ( -15.075 -15.075 0.508) 21.326 8.203 ( -7.168 -7.168 -0.187) 10.138 8.295 ( -16.274 -16.274 0.750) 23.027 10.123 ( -16.398 -16.398 1.729) 23.254 10.822 ( -30.109 -30.109 -0.575) 42.584 11.401 ( -31.946 -31.946 0.254) 45.179 12.657 ( -10.872 -10.872 0.171) 15.376 12.845 ( -11.291 -11.291 -2.361) 16.141 13.187 ( 9.217 9.217 2.514) 13.275 15.466 ( 4.501 4.501 -0.777) 6.413 16.290 ( 12.630 12.630 6.916) 19.153 17.266 ( 3.570 3.570 -6.358) 8.119 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.740 ( 11.436 15.684 -0.340) 19.413 2.781 ( 15.702 13.902 2.312) 21.099 3.176 ( 6.298 10.183 0.947) 12.011 3.210 ( 3.995 2.535 -3.375) 5.812 3.377 ( 2.918 3.492 -1.543) 4.805 3.427 ( 9.441 6.779 -3.582) 12.162 3.521 ( 1.701 5.112 3.128) 6.230 3.549 ( 4.638 5.734 2.149) 7.681 3.912 ( -2.673 2.955 -3.725) 5.454 5.429 ( -8.526 -11.913 0.745) 14.669 6.046 ( 3.396 20.757 -0.143) 21.033 6.337 ( 14.477 3.499 0.041) 14.894 7.352 ( -4.252 -34.034 -0.002) 34.298 8.058 ( -2.762 -16.229 0.149) 16.463 8.240 ( 9.522 -21.092 -0.125) 23.142 9.709 ( -27.585 -13.299 1.105) 30.644 10.257 ( -26.097 -33.669 0.310) 42.600 10.867 ( -18.750 -39.829 0.447) 44.024 12.352 ( -16.872 -7.438 -0.308) 18.441 12.699 ( -4.279 -22.734 -1.353) 23.172 13.333 ( 5.371 9.971 1.804) 11.468 15.549 ( 3.500 8.666 -1.107) 9.411 16.485 ( 7.020 12.245 6.281) 15.449 17.297 ( 0.165 6.105 -5.084) 7.946 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.882 ( 3.274 15.785 -1.917) 16.235 3.033 ( 7.612 8.513 3.512) 11.948 3.245 ( 0.939 2.109 -1.906) 2.994 3.291 ( 3.185 14.881 0.353) 15.222 3.424 ( 1.457 3.150 -1.463) 3.766 3.507 ( -0.246 2.187 2.510) 3.338 3.598 ( 2.330 18.689 0.574) 18.843 3.649 ( 6.615 1.737 -1.358) 6.972 3.837 ( -4.435 3.597 -3.404) 6.647 5.314 ( -2.787 -14.766 0.640) 15.040 6.091 ( 1.113 20.076 -0.215) 20.108 6.536 ( 5.140 2.462 0.073) 5.699 7.263 ( -3.645 -39.410 0.078) 39.578 8.275 ( 21.302 -28.203 -0.959) 35.356 8.486 ( 10.703 -29.860 -0.349) 31.723 9.057 ( -32.533 -7.958 0.207) 33.493 9.823 ( -14.522 -33.081 1.252) 36.150 10.656 ( -4.132 -41.270 1.186) 41.493 12.088 ( -7.623 -10.022 -0.215) 12.593 12.645 ( -1.280 -25.135 -1.285) 25.200 13.404 ( 1.735 10.092 1.486) 10.348 15.598 ( 1.285 10.602 -1.286) 10.757 16.576 ( 2.208 11.943 5.924) 13.513 17.292 ( -0.296 7.353 -4.412) 8.580 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 3.023 ( 11.092 11.092 2.924) 15.956 3.037 ( 11.083 11.083 0.121) 15.674 3.263 ( 2.827 2.827 -2.234) 4.579 3.415 ( 11.408 11.408 -0.204) 16.134 3.453 ( 4.870 4.870 -1.231) 6.997 3.509 ( 4.631 4.631 -2.956) 7.185 3.554 ( 1.342 1.342 3.144) 3.672 3.774 ( 11.016 11.016 1.138) 15.620 3.934 ( -0.774 -0.774 -3.233) 3.413 5.188 ( -11.591 -11.591 0.841) 16.414 6.382 ( 8.383 8.383 -0.099) 11.856 6.408 ( 7.461 7.461 -0.107) 10.552 6.817 ( -19.946 -19.946 0.322) 28.210 7.790 ( -7.130 -7.130 -0.967) 10.130 7.998 ( -3.880 -3.880 -0.376) 5.500 9.485 ( -14.392 -14.392 2.185) 20.470 9.683 ( -23.447 -23.447 1.156) 33.179 10.114 ( -30.423 -30.423 0.082) 43.024 12.195 ( -12.117 -12.117 -0.424) 17.141 12.257 ( -15.599 -15.599 -1.074) 22.087 13.486 ( 5.460 5.460 1.685) 7.903 15.695 ( 5.703 5.703 -1.420) 8.190 16.671 ( 6.598 6.598 5.390) 10.776 17.370 ( 1.770 1.770 -4.324) 4.996 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 3.151 ( 2.817 10.120 -0.189) 10.506 3.217 ( 5.744 7.925 2.959) 10.225 3.285 ( -0.487 3.148 0.734) 3.269 3.499 ( 1.010 6.111 -1.582) 6.393 3.529 ( 0.177 1.941 2.313) 3.024 3.651 ( 5.962 13.310 -1.173) 14.631 3.679 ( 9.107 5.758 -1.174) 10.839 3.882 ( -3.966 1.058 -3.085) 5.135 3.933 ( 3.950 13.391 0.264) 13.964 5.004 ( -5.527 -15.923 0.857) 16.877 6.425 ( 0.749 12.967 -0.254) 12.992 6.543 ( -7.194 -30.462 0.826) 31.311 6.579 ( 4.638 1.636 -0.151) 4.920 7.812 ( 6.226 -14.578 -2.897) 16.114 8.011 ( 2.436 -17.496 -0.893) 17.687 9.041 ( -21.018 2.282 1.790) 21.218 9.344 ( -9.459 -15.027 2.178) 17.890 9.811 ( -4.022 -41.272 1.388) 41.491 11.896 ( -9.414 -8.568 -0.465) 12.738 12.139 ( -2.351 -23.895 -0.878) 24.027 13.557 ( 1.724 5.417 1.610) 5.908 15.772 ( 1.963 6.662 -1.607) 7.129 16.756 ( 2.041 6.320 4.909) 8.258 17.387 ( 0.236 2.621 -3.908) 4.711 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 3.292 ( 2.653 2.653 1.447) 4.021 3.293 ( 2.452 2.452 2.132) 4.071 3.341 ( 1.331 1.331 3.986) 4.408 3.547 ( 0.280 0.280 2.315) 2.348 3.660 ( 5.248 5.248 -2.671) 7.888 3.699 ( 3.550 3.550 -2.433) 5.579 3.851 ( -2.730 -2.730 -3.449) 5.177 4.009 ( 13.015 13.015 0.055) 18.406 4.128 ( 5.300 5.300 -0.274) 7.501 4.706 ( -11.742 -11.742 1.060) 16.640 6.108 ( -11.632 -11.632 1.191) 16.493 6.599 ( 2.646 2.646 -0.389) 3.763 6.602 ( 2.354 2.354 -0.360) 3.349 7.704 ( 1.036 1.036 -5.298) 5.496 7.782 ( -5.640 -5.640 -1.379) 8.094 9.059 ( -5.920 -5.920 2.884) 8.855 9.143 ( -12.046 -12.046 1.850) 17.136 9.193 ( -5.477 -5.477 3.175) 8.371 11.770 ( -7.034 -7.034 -0.562) 9.964 11.772 ( -7.030 -7.030 -0.509) 9.954 13.627 ( 1.690 1.690 1.656) 2.907 15.861 ( 2.251 2.251 -1.803) 3.658 16.837 ( 1.935 1.935 4.356) 5.144 17.415 ( 0.531 0.531 -3.618) 3.695 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.564 ( -0.000 0.000 10.172) 10.172 0.564 ( -0.000 -0.000 10.172) 10.172 1.175 ( -0.000 -0.000 22.099) 22.099 1.644 ( -0.000 0.000 -2.853) 2.853 1.644 ( -0.000 0.000 -2.853) 2.853 2.855 ( 0.000 0.000 -0.324) 0.324 2.855 ( -0.000 -0.000 -0.324) 0.324 3.358 ( 0.000 0.000 -12.784) 12.784 3.994 ( 0.000 0.000 -0.579) 0.579 3.994 ( 0.000 0.000 -0.579) 0.579 4.918 ( 0.000 0.000 4.522) 4.522 7.226 ( 0.000 0.000 0.237) 0.237 8.810 ( -0.000 0.000 0.096) 0.096 8.810 ( 0.000 0.000 0.096) 0.096 8.927 ( 0.000 0.000 -0.036) 0.036 8.927 ( 0.000 0.000 -0.036) 0.036 9.641 ( 0.000 0.000 0.292) 0.292 12.902 ( 0.000 -0.000 -0.170) 0.170 14.009 ( 0.000 0.000 -0.187) 0.187 14.009 ( 0.000 0.000 -0.187) 0.187 14.166 ( 0.000 0.000 0.240) 0.240 14.166 ( 0.000 0.000 0.240) 0.240 15.995 ( 0.000 0.000 6.355) 6.355 16.234 ( 0.000 0.000 -1.636) 1.636 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.845 ( 22.286 0.000 6.020) 23.085 0.910 ( 12.392 0.000 13.426) 18.270 1.154 ( 15.980 0.000 4.256) 16.537 1.695 ( 4.800 0.000 -2.396) 5.365 1.911 ( 21.386 0.000 3.442) 21.661 2.880 ( 2.463 0.000 -0.297) 2.481 2.997 ( 9.960 0.000 -0.776) 9.990 3.305 ( -1.810 0.000 -12.330) 12.462 3.998 ( 0.465 0.000 -0.562) 0.730 4.199 ( 17.043 0.000 -1.776) 17.135 4.453 ( -27.669 0.000 10.667) 29.654 7.054 ( -14.314 0.000 1.522) 14.394 8.925 ( 11.358 0.000 0.105) 11.358 9.057 ( 12.709 0.000 -0.043) 12.709 9.164 ( 19.791 0.000 1.413) 19.842 9.625 ( -0.786 0.000 0.448) 0.905 9.998 ( 80.947 0.000 -22.910) 84.126 12.870 ( -2.873 0.000 -0.579) 2.931 13.903 ( -12.503 0.000 3.922) 13.104 13.971 ( -3.797 0.000 -0.145) 3.800 14.139 ( -2.673 0.000 0.196) 2.680 14.322 ( 14.417 0.000 5.931) 15.589 15.808 ( -14.586 0.000 -5.700) 15.660 16.162 ( -5.609 0.000 -1.063) 5.709 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.022 ( 9.167 0.000 9.304) 13.061 1.302 ( 21.749 0.000 2.612) 21.905 1.763 ( 32.754 0.000 -3.256) 32.916 1.815 ( 6.722 0.000 -1.392) 6.865 2.398 ( 26.120 0.000 5.993) 26.799 2.950 ( 4.410 0.000 -0.207) 4.415 3.117 ( 2.955 0.000 -3.323) 4.446 3.373 ( 6.622 0.000 -7.346) 9.890 3.979 ( -17.004 0.000 6.813) 18.318 4.011 ( 0.739 0.000 -0.510) 0.898 4.679 ( 26.522 0.000 -1.891) 26.589 6.728 ( -17.269 0.000 2.032) 17.388 9.251 ( 20.675 0.000 0.124) 20.675 9.385 ( -4.283 0.000 3.839) 5.752 9.420 ( 23.122 0.000 -0.051) 23.122 9.799 ( 21.837 0.000 0.724) 21.849 11.277 ( 45.053 0.000 -17.329) 48.270 12.808 ( -2.776 0.000 -1.138) 3.000 13.486 ( -27.553 0.000 10.962) 29.653 13.857 ( -7.656 0.000 -0.028) 7.656 14.060 ( -5.209 0.000 0.069) 5.210 14.631 ( 14.404 0.000 15.094) 20.864 15.613 ( -3.833 0.000 -21.685) 22.021 16.027 ( -7.609 0.000 -4.780) 8.986 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.308 ( 18.393 0.000 5.248) 19.127 1.684 ( 16.117 0.000 0.822) 16.138 1.946 ( 6.012 0.000 -0.429) 6.027 2.331 ( 22.446 0.000 -4.649) 22.923 2.907 ( 23.192 0.000 5.284) 23.786 3.049 ( 5.366 0.000 -0.068) 5.367 3.182 ( 3.742 0.000 -3.304) 4.992 3.477 ( 3.395 0.000 -2.189) 4.040 3.744 ( -5.600 0.000 0.681) 5.641 4.026 ( 0.745 0.000 -0.426) 0.858 5.239 ( 28.457 0.000 -1.608) 28.502 6.393 ( -15.566 0.000 1.931) 15.685 9.151 ( -17.404 0.000 3.988) 17.855 9.726 ( 26.024 0.000 0.135) 26.025 9.955 ( 29.708 0.000 -0.039) 29.708 10.261 ( 21.674 0.000 1.315) 21.714 11.891 ( 18.866 0.000 -5.372) 19.616 12.727 ( -11.641 0.000 6.731) 13.447 12.979 ( -13.430 0.000 -2.082) 13.590 13.665 ( -11.591 0.000 0.140) 11.592 13.933 ( -7.403 0.000 -0.120) 7.404 14.883 ( 11.250 0.000 16.320) 19.821 15.538 ( -7.110 0.000 -8.736) 11.263 15.895 ( -4.526 0.000 -15.842) 16.475 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.721 ( 22.213 0.000 4.001) 22.570 1.946 ( 10.261 0.000 -0.117) 10.261 2.049 ( 4.290 0.000 0.205) 4.295 2.626 ( 7.533 0.000 -5.175) 9.139 3.156 ( 5.048 0.000 0.066) 5.048 3.207 ( 2.555 0.000 2.634) 3.670 3.251 ( 4.660 0.000 -0.977) 4.762 3.570 ( 7.186 0.000 -0.068) 7.186 3.786 ( 9.502 0.000 -3.508) 10.129 4.039 ( 0.557 0.000 -0.327) 0.646 5.781 ( 24.934 0.000 -1.063) 24.957 6.131 ( -10.010 0.000 1.245) 10.087 8.721 ( -24.519 0.000 1.732) 24.580 10.256 ( 26.109 0.000 0.136) 26.110 10.579 ( 31.986 0.000 -0.008) 31.986 10.637 ( 15.983 0.000 0.713) 15.999 12.109 ( 4.517 0.000 1.103) 4.650 12.340 ( -18.584 0.000 5.045) 19.257 13.022 ( 9.345 0.000 -6.729) 11.516 13.394 ( -15.449 0.000 0.324) 15.453 13.769 ( -8.752 0.000 -0.333) 8.758 15.081 ( 7.902 0.000 14.472) 16.489 15.313 ( -13.583 0.000 0.738) 13.603 15.832 ( -2.688 0.000 -16.868) 17.081 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.097 ( 4.573 0.000 -0.019) 4.573 2.121 ( 3.395 0.000 -0.007) 3.395 2.173 ( 22.426 0.000 4.323) 22.839 2.693 ( 0.758 0.000 -4.969) 5.026 3.162 ( -5.331 0.000 2.072) 5.719 3.243 ( 3.547 0.000 0.157) 3.550 3.284 ( -0.788 0.000 -3.154) 3.251 3.687 ( 3.383 0.000 0.941) 3.511 4.042 ( 13.054 0.000 -4.757) 13.894 4.048 ( 0.314 0.000 -0.241) 0.396 6.002 ( -3.245 0.000 0.484) 3.281 6.206 ( 16.977 0.000 -0.623) 16.989 8.235 ( -22.097 0.000 -2.522) 22.240 10.730 ( 20.195 0.000 0.143) 20.196 10.902 ( 10.533 0.000 0.235) 10.536 11.205 ( 29.737 0.000 0.002) 29.737 12.007 ( -10.984 0.000 3.100) 11.413 12.187 ( 0.545 0.000 0.889) 1.043 13.053 ( -18.307 0.000 0.505) 18.314 13.233 ( 10.488 0.000 -4.326) 11.345 13.596 ( -8.045 0.000 -0.529) 8.062 15.001 ( -13.306 0.000 -0.221) 13.308 15.229 ( 3.500 0.000 14.761) 15.170 15.783 ( -1.903 0.000 -12.025) 12.174 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.141 ( 0.853 0.000 0.820) 1.183 2.181 ( 1.658 0.000 -0.882) 1.879 2.581 ( 16.467 0.000 6.519) 17.710 2.696 ( -0.098 0.000 -3.642) 3.644 3.000 ( -9.788 0.000 -0.200) 9.790 3.263 ( -0.742 0.000 -4.988) 5.043 3.292 ( 1.270 0.000 0.200) 1.285 3.716 ( 0.248 0.000 1.039) 1.068 4.052 ( 0.097 0.000 -0.192) 0.215 4.233 ( 5.134 0.000 -5.442) 7.482 5.975 ( -0.235 0.000 -0.032) 0.237 6.440 ( 6.017 0.000 -0.388) 6.030 7.911 ( -8.906 0.000 -5.663) 10.554 11.021 ( 7.887 0.000 0.162) 7.889 11.052 ( 4.046 0.000 0.277) 4.055 11.709 ( 17.524 0.000 -0.116) 17.525 11.851 ( -4.161 0.000 0.656) 4.212 12.197 ( 0.281 0.000 2.277) 2.294 12.706 ( -13.458 0.000 0.734) 13.479 13.398 ( 4.921 0.000 -2.788) 5.656 13.473 ( -3.540 0.000 -0.658) 3.601 14.790 ( -6.266 0.000 -0.832) 6.321 15.268 ( 0.613 0.000 12.747) 12.762 15.762 ( -0.335 0.000 -7.834) 7.842 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.796 ( 9.808 9.808 6.384) 15.269 0.960 ( 0.059 0.059 12.785) 12.785 1.499 ( 26.661 26.661 -0.949) 37.716 1.782 ( 6.673 6.673 -3.160) 9.952 2.067 ( 15.186 15.186 5.737) 22.229 2.910 ( 2.773 2.773 -0.366) 3.939 3.050 ( 2.885 2.885 -1.059) 4.215 3.310 ( 2.861 2.861 -11.466) 12.159 4.141 ( -5.512 -5.512 2.767) 8.272 4.185 ( 9.192 9.192 -0.349) 13.005 4.322 ( -1.293 -1.293 4.858) 5.190 6.949 ( -10.095 -10.095 1.789) 14.388 8.800 ( -0.650 -0.650 0.601) 1.098 8.853 ( -3.950 -3.950 0.524) 5.611 9.594 ( -2.646 -2.646 0.740) 3.814 9.624 ( 27.902 27.902 1.529) 39.489 10.767 ( 53.110 53.110 -22.600) 78.435 12.823 ( -4.230 -4.230 -0.969) 6.059 13.822 ( -12.380 -12.380 8.555) 19.486 13.858 ( -7.606 -7.606 0.087) 10.757 14.008 ( -7.631 -7.631 0.251) 10.795 14.551 ( 15.908 15.908 11.728) 25.371 15.752 ( -3.343 -3.343 -17.114) 17.755 16.121 ( -3.364 -3.364 -2.346) 5.305 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.049 ( 10.687 3.857 7.721) 13.737 1.175 ( 22.660 -4.571 3.149) 23.330 1.925 ( 7.691 9.960 -2.067) 12.753 2.037 ( 25.402 19.477 -2.417) 32.101 2.460 ( 22.595 6.500 5.842) 24.226 2.983 ( 4.401 3.150 -0.341) 5.422 3.080 ( 1.309 -2.942 -4.000) 5.135 3.422 ( 6.120 4.590 -6.168) 9.827 3.879 ( -13.313 -6.018 5.111) 15.478 4.249 ( 1.513 18.734 -0.198) 18.796 4.687 ( 26.275 1.001 -1.470) 26.336 6.682 ( -15.656 -4.835 2.091) 16.518 8.925 ( 9.619 -22.980 1.582) 24.963 8.972 ( 16.058 -19.078 0.444) 24.941 9.494 ( -6.728 -2.287 1.242) 7.214 10.190 ( 26.860 25.865 1.982) 37.341 11.660 ( 33.753 29.474 -12.704) 46.577 12.727 ( -4.637 -7.778 -1.570) 9.191 13.401 ( -26.005 -8.647 10.765) 29.443 13.699 ( -9.541 -13.720 0.986) 16.741 13.863 ( -7.370 -14.164 0.109) 15.967 14.853 ( 13.742 16.542 17.350) 27.632 15.710 ( -2.834 4.975 -16.635) 17.593 16.070 ( -0.492 6.748 -13.850) 15.414 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.348 ( 18.430 4.537 4.600) 19.530 1.613 ( 19.641 -4.112 1.044) 20.094 2.073 ( 6.899 11.595 -0.531) 13.503 2.480 ( 17.828 12.009 -3.046) 21.710 2.909 ( 20.356 0.796 4.031) 20.767 3.081 ( 5.634 1.602 -0.490) 5.878 3.131 ( 3.817 -3.051 -3.655) 6.102 3.498 ( 1.225 1.675 -0.364) 2.107 3.681 ( -5.506 -2.380 -0.936) 6.071 4.296 ( 3.235 21.797 -0.616) 22.045 5.244 ( 28.382 0.704 -1.282) 28.420 6.362 ( -15.405 -3.136 1.924) 15.838 9.052 ( -6.017 -13.830 4.098) 15.630 9.384 ( 23.858 -28.441 0.181) 37.123 9.445 ( 9.674 -24.737 -0.277) 26.563 10.668 ( 20.780 18.801 1.544) 28.065 12.115 ( 12.226 17.187 -2.946) 21.297 12.644 ( -6.543 -8.165 4.189) 11.271 12.937 ( -14.153 -3.029 -1.734) 14.577 13.473 ( -13.103 -16.809 0.889) 21.331 13.704 ( -8.536 -17.429 0.041) 19.406 15.108 ( 11.916 18.194 15.804) 26.885 15.573 ( -10.523 0.278 -2.548) 10.831 16.097 ( 1.680 19.119 -21.181) 28.583 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.756 ( 21.766 4.133 3.539) 22.435 1.936 ( 12.581 -0.083 -0.168) 12.582 2.195 ( 5.266 13.245 0.616) 14.267 2.719 ( 6.203 8.144 -4.206) 11.068 3.139 ( 4.142 -0.797 1.073) 4.353 3.197 ( 3.082 -3.041 -2.901) 5.212 3.270 ( 8.028 2.547 1.784) 8.609 3.542 ( 5.831 -3.015 1.802) 6.807 3.656 ( 1.903 -3.229 -4.020) 5.496 4.381 ( 5.256 24.549 -1.134) 25.131 5.785 ( 24.875 0.506 -0.865) 24.895 6.098 ( -10.319 -3.300 1.229) 10.903 8.717 ( -22.521 -0.705 1.825) 22.605 9.802 ( 21.462 -44.885 0.405) 49.754 9.895 ( 25.744 -31.603 0.009) 40.762 11.027 ( 15.414 6.250 0.680) 16.647 12.218 ( 0.903 5.132 0.033) 5.211 12.389 ( -13.271 5.594 5.988) 15.597 12.925 ( 4.559 -8.284 -7.027) 11.781 13.179 ( -16.042 -18.573 0.711) 24.552 13.538 ( -6.962 -16.509 -0.125) 17.917 15.286 ( -4.401 8.423 4.371) 10.460 15.365 ( 0.464 12.526 10.646) 16.446 16.101 ( -1.268 22.857 -16.668) 28.317 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.120 ( 6.490 2.402 -0.716) 6.957 2.184 ( 17.584 5.167 2.825) 18.544 2.297 ( 7.347 12.965 1.929) 15.027 2.775 ( 0.806 7.588 -4.384) 8.800 3.150 ( -2.919 -0.433 1.131) 3.160 3.245 ( 1.503 -0.768 -2.768) 3.242 3.329 ( 0.096 4.295 -0.207) 4.301 3.668 ( 3.823 -2.083 0.425) 4.374 3.738 ( 5.620 -10.363 -1.872) 11.937 4.499 ( 6.052 25.210 -2.071) 26.009 5.962 ( -3.551 -3.983 0.484) 5.358 6.209 ( 16.955 0.389 -0.506) 16.967 8.260 ( -21.038 2.253 -2.255) 21.278 10.208 ( 17.736 -46.805 0.428) 50.055 10.375 ( 21.166 -31.548 0.170) 37.991 11.296 ( 11.512 -12.586 0.485) 17.063 12.203 ( -4.374 18.323 2.514) 19.005 12.231 ( 0.838 -1.558 0.438) 1.823 12.826 ( -17.048 -18.503 1.095) 25.184 12.929 ( -7.059 -25.617 -3.489) 26.800 13.488 ( 2.333 -6.518 -1.166) 7.021 15.048 ( -11.879 4.202 -0.370) 12.605 15.492 ( 5.345 21.915 14.818) 26.989 16.064 ( -1.848 23.778 -12.370) 26.866 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.200 ( 1.844 3.250 -1.085) 3.891 2.304 ( 1.347 14.494 0.784) 14.577 2.615 ( 15.777 3.531 6.122) 17.288 2.778 ( -0.682 7.535 -3.007) 8.142 3.030 ( -7.996 2.985 -0.589) 8.556 3.245 ( -0.627 -1.511 -5.267) 5.515 3.336 ( 0.513 3.795 0.034) 3.829 3.702 ( 0.425 -1.296 0.379) 1.416 3.822 ( 2.190 -11.099 -1.282) 11.385 4.594 ( 2.797 23.974 -2.832) 24.302 5.931 ( -0.310 -4.376 0.033) 4.387 6.443 ( 6.014 0.349 -0.306) 6.032 7.950 ( -8.534 3.663 -5.238) 10.662 10.464 ( 6.910 -42.619 0.086) 43.175 10.688 ( 8.705 -29.444 0.373) 30.706 11.469 ( 4.911 -31.011 0.994) 31.413 12.208 ( 4.672 24.125 0.582) 24.580 12.276 ( 2.630 3.143 1.560) 4.385 12.497 ( -13.783 -14.483 0.888) 20.013 12.758 ( -7.066 -44.103 -2.167) 44.718 13.560 ( 2.841 -3.056 -1.377) 4.394 14.870 ( -5.047 7.707 -0.801) 9.247 15.556 ( 1.363 23.498 13.797) 27.283 16.040 ( -0.531 23.659 -9.466) 25.488 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.206 ( 11.670 11.670 5.147) 17.287 1.261 ( 13.117 13.117 3.243) 18.832 2.148 ( 11.220 11.220 -3.322) 16.212 2.410 ( 16.907 16.907 1.252) 23.943 2.667 ( 13.801 13.801 2.890) 19.730 3.031 ( -1.277 -1.277 -4.588) 4.931 3.066 ( 4.741 4.741 -0.621) 6.734 3.514 ( 3.162 3.162 -1.924) 4.868 3.753 ( -5.594 -5.594 0.313) 7.918 4.680 ( 14.821 14.821 -0.036) 20.960 4.760 ( 14.760 14.760 -1.309) 20.916 6.524 ( -10.956 -10.956 2.134) 15.640 8.590 ( -9.350 -9.350 1.569) 13.315 8.732 ( -3.244 -3.244 1.040) 4.704 9.393 ( -7.860 -7.860 1.195) 11.180 10.636 ( 17.288 17.288 2.947) 24.625 12.211 ( 22.941 22.941 -4.747) 32.789 12.524 ( -11.430 -11.430 -2.352) 16.334 13.154 ( -14.455 -14.455 7.182) 21.667 13.391 ( -15.918 -15.918 0.595) 22.519 13.596 ( -12.136 -12.136 0.629) 17.174 15.188 ( 16.312 16.312 16.358) 28.279 15.689 ( -5.749 -5.749 -3.027) 8.675 16.306 ( 13.330 13.330 -24.726) 31.093 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.506 ( 17.838 11.273 3.535) 21.396 1.616 ( 19.955 5.553 1.653) 20.779 2.354 ( 9.259 15.243 -1.554) 17.902 2.712 ( 13.026 9.720 1.993) 16.374 2.961 ( 14.149 4.742 0.093) 14.923 3.030 ( 1.264 -3.085 -4.200) 5.363 3.171 ( 5.728 4.073 -0.911) 7.087 3.514 ( -2.103 -0.322 4.114) 4.632 3.693 ( -0.872 3.060 -6.379) 7.128 4.799 ( 5.306 27.236 -0.488) 27.752 5.278 ( 27.840 2.993 -0.663) 28.008 6.263 ( -14.157 -6.906 1.847) 15.860 8.553 ( 4.788 -28.027 2.219) 28.519 8.831 ( 12.044 -23.472 0.698) 26.390 9.170 ( -14.264 -8.942 0.811) 16.855 10.862 ( 5.608 0.518 2.960) 6.362 12.249 ( -12.507 -13.010 -2.395) 18.205 12.575 ( 8.934 9.571 4.243) 13.763 12.913 ( -8.323 0.315 -3.258) 8.943 13.076 ( -14.692 -20.778 0.939) 25.465 13.375 ( -9.722 -14.640 0.686) 17.587 15.470 ( 5.107 10.053 7.082) 13.316 15.561 ( 0.306 6.032 7.010) 9.253 16.511 ( 6.559 19.108 -20.036) 28.453 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.899 ( 20.897 10.042 2.932) 23.369 1.985 ( 15.737 5.667 0.024) 16.726 2.518 ( 7.184 17.744 0.838) 19.162 2.898 ( 5.333 8.606 -1.535) 10.240 3.083 ( 3.664 -4.211 -3.197) 6.433 3.177 ( 6.476 1.343 -0.063) 6.614 3.306 ( 7.524 1.194 -0.364) 7.627 3.503 ( 1.966 -0.132 3.382) 3.914 3.678 ( -0.787 3.943 -5.635) 6.922 4.915 ( 6.078 27.945 -0.823) 28.610 5.809 ( 24.420 2.075 -0.432) 24.512 6.002 ( -11.026 -6.287 1.173) 12.746 8.641 ( -7.080 -12.413 2.723) 14.547 8.924 ( 1.831 -36.269 -0.523) 36.319 9.180 ( 20.481 -36.316 -0.074) 41.693 10.890 ( -2.076 -16.548 1.690) 16.763 12.009 ( -11.091 -24.714 -1.804) 27.148 12.533 ( -12.849 -5.191 3.098) 14.200 12.766 ( -5.258 -5.126 1.094) 7.424 12.880 ( -8.127 -1.357 -2.058) 8.493 13.267 ( 0.499 -10.743 -0.932) 10.795 15.329 ( -9.094 1.406 -0.166) 9.203 15.776 ( 11.255 21.671 13.493) 27.900 16.576 ( 0.576 21.934 -14.660) 26.389 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.216 ( 8.019 7.536 -1.011) 11.050 2.327 ( 20.751 9.295 2.899) 22.921 2.639 ( 4.848 19.537 1.895) 20.219 2.960 ( 1.586 10.025 -2.876) 10.550 3.138 ( 1.213 -1.379 -2.265) 2.916 3.240 ( 0.239 1.327 -1.672) 2.148 3.408 ( 2.161 2.616 0.667) 3.458 3.586 ( 5.071 -3.156 1.270) 6.106 3.672 ( 0.354 1.182 -3.389) 3.607 5.031 ( 5.132 27.393 -1.179) 27.894 5.845 ( -4.531 -7.526 0.509) 8.799 6.227 ( 16.725 1.446 -0.238) 16.789 8.303 ( -18.397 1.034 -1.574) 18.493 9.211 ( 19.262 -51.148 0.627) 54.658 9.620 ( 21.990 -41.120 0.095) 46.631 10.790 ( -7.828 -33.012 0.839) 33.938 11.811 ( -8.675 -37.928 -1.334) 38.930 12.225 ( -14.587 -23.156 1.130) 27.391 12.597 ( -13.120 -5.393 -0.221) 14.187 12.775 ( -0.600 16.534 1.744) 16.637 13.336 ( 4.231 -9.778 -1.633) 10.779 15.168 ( -6.549 7.714 -0.521) 10.133 15.958 ( 6.725 22.715 13.232) 27.134 16.562 ( -1.329 23.358 -11.421) 26.035 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.313 ( 2.187 8.401 -1.755) 8.856 2.673 ( 7.492 18.599 1.829) 20.134 2.737 ( 9.538 10.822 4.132) 15.005 2.958 ( -2.749 9.557 -0.081) 9.945 3.119 ( -2.756 5.685 -2.586) 6.827 3.212 ( -1.422 -1.257 -5.419) 5.742 3.423 ( 0.126 4.426 0.522) 4.458 3.664 ( 2.292 -3.330 -0.192) 4.048 3.682 ( 0.247 -1.835 -1.366) 2.301 5.106 ( 2.072 26.498 -1.412) 26.616 5.801 ( -0.612 -8.487 0.188) 8.511 6.457 ( 5.947 1.153 -0.110) 6.059 8.028 ( -7.624 2.683 -3.984) 9.011 9.562 ( 12.432 -45.354 0.147) 47.027 9.978 ( 11.098 -39.371 0.368) 40.907 10.607 ( -7.975 -51.226 1.168) 51.856 11.670 ( -4.601 -52.757 -1.274) 52.972 12.018 ( -5.409 -24.696 0.852) 25.296 12.376 ( -6.703 -2.352 0.842) 7.154 12.778 ( 0.277 22.837 0.904) 22.856 13.398 ( 1.656 -12.530 -1.487) 12.726 15.078 ( -2.316 12.414 -0.809) 12.654 16.044 ( 2.043 23.302 12.983) 26.753 16.541 ( -0.596 23.765 -9.774) 25.703 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.788 ( 16.507 16.507 2.801) 23.511 1.835 ( 15.426 15.426 1.441) 21.864 2.644 ( 13.070 13.070 -2.706) 18.680 2.870 ( 7.425 7.425 6.063) 12.125 2.990 ( -0.201 -0.201 -4.558) 4.567 3.093 ( 6.796 6.796 -3.120) 10.104 3.261 ( 4.766 4.766 -0.682) 6.774 3.508 ( 0.196 0.196 4.506) 4.515 3.755 ( 2.203 2.203 -7.604) 8.217 5.314 ( 16.263 16.263 0.089) 23.000 5.400 ( 16.327 16.327 -0.664) 23.099 6.083 ( -11.002 -11.002 1.562) 15.637 8.118 ( -13.781 -13.781 1.620) 19.556 8.517 ( -7.372 -7.372 0.566) 10.441 8.948 ( -14.229 -14.229 0.902) 20.144 10.746 ( -10.064 -10.064 3.136) 14.574 11.860 ( -21.979 -21.979 -2.204) 31.162 12.571 ( -25.140 -25.140 0.725) 35.561 12.797 ( 9.250 9.250 4.024) 13.687 13.004 ( 2.981 2.981 -3.970) 5.791 13.110 ( -11.627 -11.627 0.818) 16.464 15.437 ( -3.767 -3.767 -0.135) 5.329 15.883 ( 16.554 16.554 12.752) 26.659 16.805 ( 10.085 10.085 -15.651) 21.175 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.148 ( 18.722 14.683 2.434) 23.918 2.173 ( 17.089 13.000 0.479) 21.477 2.862 ( 8.837 15.779 0.352) 18.088 3.016 ( 4.059 0.613 -3.709) 5.533 3.040 ( 7.560 2.684 1.697) 8.200 3.213 ( 5.277 2.391 -2.615) 6.357 3.354 ( 4.305 4.095 -0.760) 5.990 3.528 ( 1.665 2.168 3.815) 4.694 3.770 ( -0.612 4.315 -6.399) 7.742 5.467 ( 5.893 26.542 -0.319) 27.190 5.847 ( -9.594 -8.340 1.093) 12.759 5.875 ( 21.389 3.804 -0.179) 21.725 8.023 ( 3.818 -33.260 1.142) 33.497 8.528 ( 5.587 -23.580 0.666) 24.242 8.610 ( -16.215 -13.678 -0.010) 21.213 10.506 ( -14.129 -19.213 1.823) 23.918 11.420 ( -21.622 -31.286 -1.435) 38.058 12.056 ( -25.054 -30.983 0.710) 39.852 12.786 ( -13.433 -2.672 -0.543) 13.707 12.994 ( 5.084 4.022 2.696) 7.021 13.078 ( 1.990 -3.933 -1.755) 4.745 15.374 ( -2.323 3.177 -0.409) 3.957 16.171 ( 12.037 17.307 11.611) 24.067 16.928 ( 2.894 13.028 -11.943) 17.909 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.426 ( 9.161 13.361 -0.791) 16.220 2.553 ( 19.535 13.089 2.460) 23.643 3.005 ( 5.518 14.900 3.189) 16.206 3.110 ( 4.812 -0.267 -4.398) 6.525 3.167 ( 4.570 10.658 -1.477) 11.690 3.294 ( 1.685 3.253 -0.742) 3.738 3.435 ( 3.970 1.653 -0.799) 4.374 3.568 ( 2.315 0.936 2.602) 3.606 3.740 ( -2.100 4.674 -4.736) 6.977 5.569 ( 4.057 25.515 -0.398) 25.839 5.667 ( -6.182 -9.840 0.529) 11.632 6.271 ( 15.937 2.954 -0.006) 16.208 8.127 ( -7.621 -35.277 -0.878) 36.102 8.351 ( 9.494 -18.138 0.856) 20.490 8.826 ( 18.567 -36.270 -0.003) 40.746 10.138 ( -23.658 -28.687 0.569) 37.188 11.000 ( -20.287 -40.098 -0.600) 44.942 11.633 ( -15.879 -34.316 0.883) 37.822 12.491 ( -14.302 -6.337 -0.062) 15.643 13.064 ( 1.181 -13.370 -0.848) 13.448 13.125 ( 2.974 11.840 1.107) 12.258 15.344 ( -0.770 9.422 -0.788) 9.486 16.360 ( 6.927 17.141 11.111) 21.570 16.949 ( -0.189 14.991 -9.701) 17.857 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.538 ( 2.492 13.858 -1.808) 14.196 2.907 ( 14.638 10.910 3.023) 18.505 3.069 ( -0.278 11.098 3.899) 11.766 3.173 ( 1.610 4.360 -3.021) 5.544 3.212 ( -1.640 15.604 -0.700) 15.706 3.275 ( -1.108 6.899 -3.634) 7.877 3.497 ( 1.648 2.879 1.117) 3.500 3.623 ( 3.024 -0.730 -0.046) 3.111 3.692 ( -2.551 2.435 -3.413) 4.908 5.591 ( -1.128 -8.747 0.545) 8.837 5.632 ( 1.329 21.821 -0.668) 21.872 6.490 ( 5.678 2.168 0.068) 6.078 7.916 ( -6.726 -19.772 -1.779) 20.961 8.784 ( 24.872 -28.359 0.059) 37.721 9.182 ( 12.949 -38.794 0.084) 40.898 9.590 ( -27.418 -45.375 0.065) 53.015 10.650 ( -12.041 -47.049 0.071) 48.565 11.436 ( -4.411 -33.636 1.070) 33.940 12.273 ( -6.163 -7.842 0.261) 9.978 13.071 ( 0.004 -19.772 -1.490) 19.828 13.171 ( 1.250 16.216 1.233) 16.310 15.337 ( -0.107 12.822 -0.991) 12.861 16.450 ( 2.169 16.973 10.891) 20.284 16.940 ( -0.349 15.836 -8.651) 18.048 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.470 ( 15.826 15.826 0.259) 22.382 2.479 ( 17.525 17.525 2.765) 24.938 3.038 ( 2.920 2.920 -4.720) 6.271 3.109 ( 5.628 5.628 4.487) 9.137 3.142 ( 10.857 10.857 -3.036) 15.651 3.275 ( 3.385 3.385 -3.228) 5.773 3.459 ( 5.875 5.875 0.679) 8.336 3.573 ( 1.992 1.992 3.944) 4.847 3.829 ( 1.425 1.425 -5.993) 6.322 5.647 ( -10.772 -10.772 0.915) 15.261 5.931 ( 13.921 13.921 0.106) 19.687 5.998 ( 12.888 12.888 -0.249) 18.228 7.525 ( -15.738 -15.738 0.461) 22.262 8.202 ( -7.245 -7.245 0.060) 10.246 8.308 ( -16.505 -16.505 0.540) 23.348 10.159 ( -16.568 -16.568 1.733) 23.495 10.810 ( -29.196 -29.196 -0.573) 41.294 11.406 ( -32.281 -32.281 0.249) 45.654 12.661 ( -11.270 -11.270 0.171) 15.940 12.800 ( -10.422 -10.422 -2.015) 14.876 13.235 ( 8.590 8.590 2.174) 12.341 15.450 ( 4.101 4.101 -0.793) 5.853 16.461 ( 11.663 11.663 10.147) 19.366 17.107 ( 5.357 5.357 -9.598) 12.228 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.734 ( 9.569 16.654 -0.269) 19.209 2.835 ( 17.038 14.563 3.059) 22.622 3.131 ( 5.589 2.592 -3.710) 7.192 3.216 ( 5.135 8.516 2.400) 10.230 3.338 ( 2.983 4.131 -2.518) 5.684 3.365 ( 11.145 4.708 -2.662) 12.388 3.566 ( 4.102 11.174 1.179) 11.962 3.600 ( 0.783 1.872 3.358) 3.924 3.825 ( -1.767 3.305 -4.860) 6.137 5.444 ( -8.676 -11.796 0.739) 14.662 6.043 ( 3.272 20.944 -0.145) 21.199 6.338 ( 14.562 3.431 0.042) 14.960 7.352 ( -4.433 -33.826 -0.006) 34.115 8.061 ( -3.700 -16.800 0.144) 17.203 8.238 ( 9.455 -21.311 -0.124) 23.315 9.731 ( -28.786 -12.176 1.079) 31.274 10.264 ( -25.140 -32.795 0.314) 41.323 10.877 ( -17.927 -40.385 0.484) 44.188 12.346 ( -16.889 -7.726 -0.314) 18.575 12.671 ( -4.021 -22.371 -1.299) 22.766 13.370 ( 4.931 9.886 1.769) 11.188 15.526 ( 3.220 8.302 -1.134) 8.976 16.640 ( 6.413 10.925 9.240) 15.680 17.167 ( 1.271 7.251 -8.053) 10.910 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.849 ( 2.546 16.561 -1.325) 16.808 3.106 ( 8.174 8.504 3.758) 12.380 3.213 ( 2.035 3.536 -1.302) 4.282 3.297 ( 2.503 13.592 0.329) 13.824 3.393 ( 2.108 4.966 -1.582) 5.622 3.547 ( 3.782 3.149 0.858) 4.995 3.611 ( 2.125 15.080 0.896) 15.255 3.625 ( 2.676 3.531 -0.584) 4.469 3.760 ( -4.618 3.662 -4.151) 7.209 5.327 ( -2.843 -14.539 0.639) 14.828 6.086 ( 1.081 20.184 -0.215) 20.214 6.538 ( 5.147 2.340 0.075) 5.654 7.264 ( -3.524 -38.307 0.077) 38.469 8.255 ( 20.074 -29.957 -0.958) 36.074 8.479 ( 10.340 -30.402 -0.343) 32.114 9.062 ( -32.611 -6.373 0.212) 33.229 9.848 ( -13.715 -32.040 1.215) 34.873 10.681 ( -3.673 -41.151 1.238) 41.333 12.084 ( -7.531 -10.406 -0.209) 12.847 12.618 ( -1.327 -24.791 -1.311) 24.861 13.435 ( 1.583 10.289 1.511) 10.519 15.571 ( 1.188 10.237 -1.321) 10.390 16.723 ( 1.993 10.450 8.814) 13.815 17.177 ( 0.081 8.193 -7.310) 10.980 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 3.041 ( 11.702 11.702 0.195) 16.551 3.095 ( 10.642 10.642 4.263) 15.642 3.219 ( 6.140 6.140 -2.345) 8.994 3.406 ( 8.947 8.947 -0.633) 12.669 3.426 ( 6.070 6.070 -1.469) 8.710 3.451 ( 5.510 5.510 -2.651) 8.231 3.621 ( 0.491 0.491 3.521) 3.589 3.793 ( 9.925 9.925 0.739) 14.056 3.859 ( -0.077 -0.077 -4.165) 4.166 5.205 ( -11.519 -11.519 0.833) 16.312 6.380 ( 8.212 8.212 -0.077) 11.614 6.406 ( 7.400 7.400 -0.105) 10.465 6.823 ( -19.427 -19.427 0.309) 27.476 7.771 ( -8.808 -8.808 -0.885) 12.488 7.989 ( -4.307 -4.307 -0.461) 6.108 9.531 ( -13.949 -13.949 2.197) 19.848 9.707 ( -22.469 -22.469 1.190) 31.798 10.115 ( -30.050 -30.050 0.053) 42.498 12.186 ( -12.295 -12.295 -0.429) 17.393 12.235 ( -15.243 -15.243 -1.077) 21.583 13.521 ( 5.372 5.372 1.711) 7.787 15.665 ( 5.421 5.421 -1.461) 7.804 16.804 ( 5.745 5.745 7.924) 11.349 17.259 ( 2.525 2.525 -6.865) 7.738 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 3.155 ( 2.012 12.807 0.520) 12.974 3.272 ( 5.499 6.090 2.444) 8.562 3.308 ( 1.601 7.902 1.195) 8.150 3.477 ( 2.101 4.333 -0.014) 4.816 3.564 ( 2.502 5.164 0.418) 5.754 3.627 ( 3.781 0.425 -0.587) 3.850 3.654 ( 8.788 12.978 -1.629) 15.758 3.814 ( -4.687 2.659 -3.483) 6.417 3.937 ( 3.813 12.873 0.180) 13.427 5.022 ( -5.548 -15.706 0.857) 16.679 6.420 ( 0.665 12.841 -0.245) 12.860 6.560 ( -6.768 -29.796 0.839) 30.567 6.576 ( 4.556 1.258 -0.132) 4.728 7.753 ( 4.339 -16.793 -2.782) 17.566 7.991 ( 1.956 -18.121 -0.959) 18.251 9.079 ( -20.890 3.751 1.819) 21.302 9.388 ( -8.696 -14.202 2.060) 16.779 9.840 ( -3.029 -40.864 1.422) 41.001 11.886 ( -9.278 -8.728 -0.476) 12.747 12.121 ( -2.402 -23.443 -0.904) 23.583 13.591 ( 1.686 5.508 1.658) 5.994 15.738 ( 1.858 6.368 -1.657) 6.837 16.878 ( 1.748 5.326 7.262) 9.174 17.286 ( 0.496 3.210 -6.264) 7.056 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 3.337 ( 3.624 3.624 3.035) 5.956 3.345 ( 3.548 3.548 3.036) 5.865 3.433 ( 2.228 2.228 5.271) 6.141 3.588 ( 3.016 3.016 -1.318) 4.464 3.602 ( 1.559 1.559 -0.055) 2.205 3.641 ( 3.254 3.254 -3.314) 5.671 3.764 ( -2.286 -2.286 -5.297) 6.206 4.010 ( 12.362 12.362 0.005) 17.483 4.122 ( 5.065 5.065 -0.304) 7.170 4.728 ( -11.506 -11.506 1.073) 16.307 6.134 ( -11.426 -11.426 1.232) 16.206 6.591 ( 2.560 2.560 -0.360) 3.638 6.595 ( 2.232 2.232 -0.347) 3.176 7.596 ( -1.092 -1.092 -5.023) 5.256 7.752 ( -5.934 -5.934 -1.439) 8.514 9.119 ( -5.708 -5.708 2.895) 8.576 9.191 ( -11.719 -11.719 2.642) 16.783 9.246 ( -3.974 -3.974 2.106) 6.001 11.758 ( -6.885 -6.885 -0.593) 9.754 11.761 ( -7.002 -7.002 -0.535) 9.917 13.662 ( 1.714 1.714 1.717) 2.970 15.823 ( 2.139 2.139 -1.864) 3.554 16.945 ( 1.590 1.590 6.451) 6.831 17.323 ( 0.738 0.738 -5.714) 5.809 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.667 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.612 ( -0.000 -0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 3.219 ( -0.000 -0.000 0.000) 0.000 3.988 ( 0.000 -0.000 0.000) 0.000 3.988 ( -0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 7.228 ( 0.000 0.000 0.000) 0.000 8.811 ( 0.000 -0.000 0.000) 0.000 8.811 ( 0.000 0.000 0.000) 0.000 8.927 ( 0.000 0.000 0.000) 0.000 8.927 ( 0.000 0.000 0.000) 0.000 9.644 ( 0.000 0.000 0.000) 0.000 12.901 ( -0.000 -0.000 -0.000) 0.000 14.007 ( 0.000 0.000 0.000) 0.000 14.007 ( -0.000 0.000 0.000) 0.000 14.168 ( 0.000 0.000 0.000) 0.000 14.168 ( -0.000 0.000 0.000) 0.000 16.074 ( 0.000 0.000 0.000) 0.000 16.204 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.909 ( 19.960 0.000 0.000) 19.960 1.065 ( 31.515 0.000 0.000) 31.515 1.166 ( -10.253 0.000 0.000) 10.253 1.668 ( 5.276 0.000 0.000) 5.276 1.960 ( 23.372 0.000 0.000) 23.372 2.877 ( 2.493 0.000 0.000) 2.493 3.021 ( 13.954 0.000 0.000) 13.954 3.145 ( -5.050 0.000 0.000) 5.050 3.993 ( 0.482 0.000 0.000) 0.482 4.181 ( 16.920 0.000 0.000) 16.920 4.552 ( -27.562 0.000 0.000) 27.562 7.069 ( -13.841 0.000 0.000) 13.841 8.926 ( 11.367 0.000 0.000) 11.367 9.056 ( 12.702 0.000 0.000) 12.702 9.179 ( 21.210 0.000 0.000) 21.210 9.630 ( -0.818 0.000 0.000) 0.818 9.799 ( 74.618 0.000 0.000) 74.618 12.864 ( -3.266 0.000 0.000) 3.266 13.933 ( -8.724 0.000 0.000) 8.724 13.970 ( -3.756 0.000 0.000) 3.756 14.141 ( -2.717 0.000 0.000) 2.717 14.374 ( 19.393 0.000 0.000) 19.393 15.772 ( -25.332 0.000 0.000) 25.332 16.150 ( -5.357 0.000 0.000) 5.357 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.119 ( 5.861 0.000 0.000) 5.861 1.330 ( 20.466 0.000 0.000) 20.466 1.725 ( 32.210 0.000 0.000) 32.210 1.800 ( 7.318 0.000 0.000) 7.318 2.465 ( 26.276 0.000 0.000) 26.276 2.947 ( 4.474 0.000 0.000) 4.474 3.089 ( 0.134 0.000 0.000) 0.134 3.288 ( 11.071 0.000 0.000) 11.071 4.006 ( 0.775 0.000 0.000) 0.775 4.045 ( -19.193 0.000 0.000) 19.193 4.660 ( 26.339 0.000 0.000) 26.339 6.748 ( -17.139 0.000 0.000) 17.139 9.252 ( 20.684 0.000 0.000) 20.684 9.420 ( 23.122 0.000 0.000) 23.122 9.425 ( -4.081 0.000 0.000) 4.081 9.807 ( 22.737 0.000 0.000) 22.737 11.113 ( 51.166 0.000 0.000) 51.166 12.795 ( -2.828 0.000 0.000) 2.828 13.584 ( -26.769 0.000 0.000) 26.769 13.857 ( -7.580 0.000 0.000) 7.580 14.060 ( -5.294 0.000 0.000) 5.294 14.844 ( 24.169 0.000 0.000) 24.169 15.331 ( -13.642 0.000 -0.000) 13.642 15.993 ( -10.145 0.000 0.000) 10.145 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.364 ( 17.237 0.000 0.000) 17.237 1.692 ( 15.419 0.000 0.000) 15.419 1.941 ( 6.462 0.000 0.000) 6.462 2.285 ( 22.153 0.000 0.000) 22.153 2.963 ( 21.889 0.000 0.000) 21.889 3.049 ( 5.443 0.000 0.000) 5.443 3.145 ( 4.785 0.000 0.000) 4.785 3.449 ( 5.591 0.000 0.000) 5.591 3.755 ( -8.829 0.000 0.000) 8.829 4.022 ( 0.795 0.000 0.000) 0.795 5.222 ( 28.722 0.000 0.000) 28.722 6.413 ( -15.782 0.000 0.000) 15.782 9.192 ( -17.780 0.000 0.000) 17.780 9.727 ( 26.026 0.000 0.000) 26.026 9.955 ( 29.721 0.000 0.000) 29.721 10.274 ( 21.503 0.000 0.000) 21.503 11.841 ( 23.373 0.000 0.000) 23.373 12.789 ( 3.324 0.000 0.000) 3.324 12.959 ( -32.022 0.000 0.000) 32.022 13.666 ( -11.496 0.000 0.000) 11.496 13.931 ( -7.512 0.000 0.000) 7.512 15.223 ( 11.799 0.000 0.000) 11.799 15.250 ( 3.337 0.000 -0.000) 3.337 15.760 ( -12.319 0.000 0.000) 12.319 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.764 ( 22.036 0.000 0.000) 22.036 1.945 ( 9.954 0.000 0.000) 9.954 2.051 ( 4.502 0.000 0.000) 4.502 2.575 ( 7.371 0.000 0.000) 7.371 3.156 ( 5.108 0.000 0.000) 5.108 3.218 ( 1.036 0.000 0.000) 1.036 3.252 ( 5.237 0.000 0.000) 5.237 3.570 ( 7.703 0.000 0.000) 7.703 3.751 ( 8.602 0.000 0.000) 8.602 4.036 ( 0.607 0.000 0.000) 0.607 5.770 ( 25.204 0.000 0.000) 25.204 6.144 ( -10.426 0.000 0.000) 10.426 8.739 ( -26.439 0.000 0.000) 26.439 10.258 ( 26.109 0.000 0.000) 26.109 10.579 ( 32.002 0.000 0.000) 32.002 10.645 ( 15.617 0.000 0.000) 15.617 12.120 ( 6.831 0.000 0.000) 6.831 12.401 ( -22.947 0.000 0.000) 22.947 12.944 ( 11.337 0.000 0.000) 11.337 13.397 ( -15.353 0.000 0.000) 15.353 13.765 ( -8.863 0.000 0.000) 8.863 15.255 ( -8.800 0.000 0.000) 8.800 15.381 ( 8.288 0.000 0.000) 8.288 15.573 ( -4.957 0.000 -0.000) 4.957 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.097 ( 5.401 0.000 0.000) 5.401 2.121 ( 2.534 0.000 0.000) 2.534 2.220 ( 22.997 0.000 0.000) 22.997 2.642 ( 0.918 0.000 0.000) 0.918 3.209 ( -0.976 0.000 -0.000) 0.976 3.221 ( -6.525 0.000 0.000) 6.525 3.245 ( 3.581 0.000 0.000) 3.581 3.699 ( 3.727 0.000 0.000) 3.727 3.992 ( 12.423 0.000 0.000) 12.423 4.046 ( 0.350 0.000 0.000) 0.350 6.006 ( -3.620 0.000 0.000) 3.620 6.200 ( 17.157 0.000 0.000) 17.157 8.209 ( -24.263 0.000 0.000) 24.263 10.731 ( 20.203 0.000 0.000) 20.203 10.905 ( 10.442 0.000 0.000) 10.442 11.205 ( 29.721 0.000 0.000) 29.721 12.041 ( -13.381 0.000 0.000) 13.381 12.196 ( 1.978 0.000 0.000) 1.978 13.058 ( -18.208 0.000 0.000) 18.208 13.187 ( 11.713 0.000 0.000) 11.713 13.591 ( -8.136 0.000 0.000) 8.136 14.999 ( -13.764 0.000 0.000) 13.764 15.501 ( -3.330 0.000 0.000) 3.330 15.539 ( 6.793 0.000 -0.000) 6.793 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.154 ( 0.808 0.000 0.000) 0.808 2.167 ( 1.696 0.000 0.000) 1.696 2.648 ( 0.088 0.000 0.000) 0.088 2.658 ( 19.929 0.000 -0.000) 19.929 3.016 ( -13.712 0.000 0.000) 13.712 3.193 ( -0.472 0.000 0.000) 0.472 3.294 ( 1.281 0.000 0.000) 1.281 3.728 ( 0.105 0.000 0.000) 0.105 4.050 ( 0.111 0.000 0.000) 0.111 4.175 ( 4.998 0.000 0.000) 4.998 5.973 ( -0.449 0.000 0.000) 0.449 6.436 ( 6.078 0.000 0.000) 6.078 7.853 ( -9.761 0.000 0.000) 9.761 11.022 ( 7.896 0.000 0.000) 7.896 11.055 ( 4.139 0.000 0.000) 4.139 11.708 ( 17.417 0.000 0.000) 17.417 11.858 ( -4.822 0.000 0.000) 4.822 12.221 ( 0.609 0.000 0.000) 0.609 12.714 ( -13.321 0.000 0.000) 13.321 13.369 ( 5.384 0.000 0.000) 5.384 13.466 ( -3.579 0.000 0.000) 3.579 14.781 ( -6.469 0.000 0.000) 6.469 15.446 ( -1.709 0.000 0.000) 1.709 15.635 ( 2.509 0.000 -0.000) 2.509 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.864 ( 8.737 8.737 0.000) 12.357 1.092 ( -3.586 -3.586 0.000) 5.071 1.480 ( 26.884 26.884 0.000) 38.020 1.747 ( 6.554 6.554 0.000) 9.269 2.134 ( 15.805 15.805 0.000) 22.352 2.906 ( 2.740 2.740 0.000) 3.874 3.089 ( -3.946 -3.946 -0.000) 5.580 3.142 ( 10.382 10.382 0.000) 14.682 4.151 ( 1.142 1.142 0.000) 1.615 4.181 ( 9.288 9.288 0.000) 13.135 4.383 ( -9.104 -9.104 0.000) 12.875 6.967 ( -9.871 -9.871 0.000) 13.960 8.807 ( -0.428 -0.428 0.000) 0.606 8.858 ( -3.704 -3.704 0.000) 5.238 9.602 ( -2.467 -2.467 0.000) 3.488 9.641 ( 28.373 28.373 0.000) 40.125 10.561 ( 54.808 54.808 0.000) 77.511 12.813 ( -4.600 -4.600 0.000) 6.505 13.859 ( -7.482 -7.482 0.000) 10.581 13.891 ( -8.961 -8.961 0.000) 12.673 14.011 ( -7.595 -7.595 0.000) 10.741 14.679 ( 23.481 23.481 0.000) 33.207 15.584 ( -14.889 -14.889 0.000) 21.056 16.103 ( -4.597 -4.597 0.000) 6.501 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.130 ( 8.145 2.461 0.000) 8.509 1.206 ( 21.592 -3.939 0.000) 21.948 1.902 ( 8.427 8.948 0.000) 12.292 2.014 ( 25.313 20.789 0.000) 32.755 2.524 ( 21.853 5.917 0.000) 22.640 2.981 ( 4.590 3.071 0.000) 5.522 3.041 ( -0.301 -3.652 0.000) 3.664 3.352 ( 9.064 5.730 0.000) 10.723 3.930 ( -14.758 -6.630 0.000) 16.179 4.248 ( 1.010 18.170 0.000) 18.198 4.672 ( 26.141 1.335 0.000) 26.175 6.703 ( -15.582 -4.782 0.000) 16.299 8.940 ( 10.474 -23.291 0.000) 25.538 8.977 ( 15.898 -18.443 0.000) 24.349 9.507 ( -6.733 -2.426 0.000) 7.157 10.211 ( 26.864 26.434 0.000) 37.689 11.539 ( 39.216 32.953 0.000) 51.223 12.710 ( -4.746 -8.138 0.000) 9.421 13.498 ( -26.802 -8.755 0.000) 28.196 13.711 ( -9.811 -13.604 0.000) 16.772 13.864 ( -7.451 -13.866 0.000) 15.742 15.169 ( 22.312 24.457 0.000) 33.105 15.365 ( -4.285 3.966 -0.000) 5.839 15.975 ( -7.727 -1.232 0.000) 7.825 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.396 ( 17.473 3.998 0.000) 17.924 1.624 ( 18.824 -3.777 0.000) 19.199 2.067 ( 7.726 11.290 0.000) 13.680 2.451 ( 17.327 13.659 0.000) 22.063 2.952 ( 18.697 -0.339 0.000) 18.700 3.079 ( 3.802 -5.304 0.000) 6.526 3.089 ( 6.886 3.178 0.000) 7.585 3.483 ( 4.328 3.333 0.000) 5.463 3.680 ( -9.055 -4.215 0.000) 9.988 4.290 ( 3.068 21.747 0.000) 21.963 5.231 ( 28.577 1.011 0.000) 28.594 6.382 ( -15.636 -3.145 0.000) 15.949 9.096 ( -5.750 -14.196 0.000) 15.316 9.387 ( 23.990 -27.802 0.000) 36.722 9.440 ( 9.137 -25.159 0.000) 26.766 10.684 ( 20.345 19.345 0.000) 28.074 12.087 ( 15.372 18.796 0.000) 24.281 12.682 ( 3.784 -9.818 0.000) 10.522 12.921 ( -27.699 -3.115 0.000) 27.873 13.482 ( -13.178 -16.495 0.000) 21.113 13.704 ( -8.540 -17.067 0.000) 19.085 15.405 ( 6.697 13.695 0.000) 15.245 15.444 ( 2.325 11.605 -0.000) 11.836 15.849 ( -2.538 12.756 -0.000) 13.006 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.794 ( 21.587 3.806 0.000) 21.920 1.934 ( 12.083 -0.072 0.000) 12.083 2.202 ( 5.757 13.496 0.000) 14.673 2.677 ( 5.662 9.063 0.000) 10.686 3.153 ( 4.707 0.431 0.000) 4.727 3.160 ( 2.913 -5.306 0.000) 6.053 3.288 ( 7.325 2.215 0.000) 7.652 3.565 ( 5.333 0.086 0.000) 5.333 3.609 ( 2.396 -6.144 0.000) 6.595 4.369 ( 4.873 24.536 0.000) 25.015 5.776 ( 25.091 0.698 0.000) 25.100 6.111 ( -10.736 -3.317 0.000) 11.237 8.736 ( -24.442 -0.568 0.000) 24.448 9.807 ( 21.661 -44.978 0.000) 49.922 9.895 ( 25.793 -31.672 0.000) 40.846 11.034 ( 15.063 6.784 0.000) 16.520 12.217 ( 1.254 3.328 0.000) 3.557 12.465 ( -17.252 7.239 0.000) 18.709 12.839 ( 8.370 -8.405 0.000) 11.862 13.186 ( -16.246 -18.494 0.000) 24.616 13.537 ( -7.251 -16.386 0.000) 17.919 15.303 ( -12.401 1.765 0.000) 12.526 15.577 ( 9.390 17.061 0.000) 19.475 15.855 ( 0.432 25.032 -0.000) 25.035 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.113 ( 6.074 2.134 0.000) 6.438 2.211 ( 15.341 6.368 0.000) 16.610 2.321 ( 10.400 11.902 0.000) 15.805 2.730 ( 0.924 8.086 0.000) 8.139 3.180 ( -0.225 -2.826 0.000) 2.835 3.193 ( -2.144 -0.127 0.000) 2.148 3.327 ( -0.280 5.248 0.000) 5.255 3.673 ( 3.751 -2.334 0.000) 4.418 3.718 ( 6.220 -10.098 0.000) 11.860 4.477 ( 5.529 25.600 0.000) 26.191 5.966 ( -3.899 -3.976 0.000) 5.569 6.204 ( 17.106 0.503 0.000) 17.113 8.237 ( -23.092 2.519 0.000) 23.229 10.213 ( 17.599 -46.702 0.000) 49.908 10.377 ( 21.278 -31.552 0.000) 38.057 11.301 ( 11.675 -12.100 0.000) 16.814 12.231 ( -6.340 17.727 0.000) 18.826 12.236 ( 1.675 -2.261 0.000) 2.814 12.842 ( -17.807 -17.633 0.000) 25.061 12.887 ( -4.676 -24.940 0.000) 25.375 13.476 ( 1.871 -6.957 0.000) 7.204 15.044 ( -12.119 4.150 0.000) 12.810 15.748 ( 7.149 18.142 0.000) 19.500 15.834 ( -2.149 27.217 -0.000) 27.301 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.189 ( 1.779 2.704 0.000) 3.237 2.312 ( 1.286 14.877 0.000) 14.932 2.688 ( 18.692 3.051 0.000) 18.940 2.740 ( 0.258 8.478 -0.000) 8.482 3.039 ( -12.201 2.375 0.000) 12.430 3.171 ( -0.363 -1.982 0.000) 2.015 3.337 ( 0.636 3.884 0.000) 3.936 3.707 ( 0.343 -1.936 0.000) 1.966 3.807 ( 2.314 -10.518 0.000) 10.770 4.565 ( 2.584 24.795 0.000) 24.929 5.930 ( -0.480 -4.289 0.000) 4.315 6.440 ( 6.067 0.430 0.000) 6.082 7.896 ( -9.358 4.085 0.000) 10.211 10.465 ( 6.778 -42.675 0.000) 43.209 10.692 ( 8.770 -29.336 0.000) 30.619 11.479 ( 5.113 -30.531 0.000) 30.956 12.214 ( 4.240 24.449 0.000) 24.814 12.292 ( 3.059 2.285 0.000) 3.818 12.507 ( -13.887 -14.503 0.000) 20.080 12.735 ( -6.967 -43.681 0.000) 44.233 13.546 ( 2.895 -3.116 0.000) 4.253 14.862 ( -5.198 7.729 0.000) 9.315 15.794 ( -1.289 28.191 0.000) 28.221 15.847 ( 2.593 18.436 -0.000) 18.617 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 ( 10.642 10.642 0.000) 15.050 1.296 ( 12.527 12.527 0.000) 17.716 2.112 ( 11.320 11.320 0.000) 16.008 2.424 ( 18.942 18.942 0.000) 26.789 2.701 ( 11.527 11.527 0.000) 16.302 2.984 ( -1.586 -1.586 0.000) 2.243 3.060 ( 4.663 4.663 0.000) 6.595 3.479 ( 6.040 6.040 0.000) 8.542 3.766 ( -8.829 -8.829 0.000) 12.485 4.679 ( 14.878 14.878 0.000) 21.040 4.746 ( 14.920 14.920 0.000) 21.100 6.546 ( -10.987 -10.987 0.000) 15.537 8.605 ( -9.155 -9.155 0.000) 12.947 8.744 ( -3.245 -3.245 0.000) 4.588 9.405 ( -7.855 -7.855 0.000) 11.109 10.666 ( 17.634 17.634 0.000) 24.938 12.166 ( 26.791 26.791 0.000) 37.889 12.499 ( -11.670 -11.670 0.000) 16.504 13.224 ( -17.943 -17.943 0.000) 25.376 13.397 ( -15.815 -15.815 0.000) 22.366 13.603 ( -11.995 -11.995 0.000) 16.964 15.502 ( 9.475 9.475 0.000) 13.400 15.545 ( 7.541 7.541 0.000) 10.664 16.022 ( 8.943 8.943 0.000) 12.647 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.544 ( 17.320 10.784 0.000) 20.403 1.633 ( 18.993 5.749 0.000) 19.844 2.335 ( 10.686 14.431 0.000) 17.956 2.738 ( 11.828 13.634 0.000) 18.050 2.964 ( 13.772 1.729 -0.000) 13.881 2.983 ( 1.576 -3.618 0.000) 3.946 3.162 ( 5.593 4.144 0.000) 6.961 3.569 ( 2.824 4.755 0.000) 5.531 3.611 ( -5.873 -2.694 -0.000) 6.461 4.794 ( 5.181 27.396 0.000) 27.881 5.271 ( 27.970 3.249 0.000) 28.158 6.282 ( -14.411 -6.982 0.000) 16.013 8.576 ( 5.280 -28.615 0.000) 29.098 8.840 ( 11.952 -23.408 0.000) 26.283 9.178 ( -15.031 -8.618 0.000) 17.326 10.892 ( 5.211 1.163 0.000) 5.340 12.225 ( -12.358 -13.290 0.000) 18.148 12.624 ( 15.742 11.213 0.000) 19.328 12.874 ( -15.505 -1.172 0.000) 15.549 13.086 ( -15.107 -21.374 0.000) 26.174 13.382 ( -9.887 -14.494 0.000) 17.545 15.504 ( -7.512 -2.216 0.000) 7.832 15.724 ( 12.106 16.932 0.000) 20.815 16.254 ( 10.160 21.873 0.000) 24.118 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.931 ( 20.938 9.853 0.000) 23.140 1.984 ( 14.856 5.769 0.000) 15.937 2.527 ( 8.251 17.617 0.000) 19.454 2.883 ( 3.420 10.217 0.000) 10.774 3.049 ( 4.248 -4.596 0.000) 6.259 3.178 ( 5.983 1.295 0.000) 6.122 3.303 ( 8.419 -0.199 0.000) 8.421 3.554 ( 0.268 -0.101 0.000) 0.287 3.602 ( 0.959 3.660 -0.000) 3.784 4.907 ( 5.886 28.190 0.000) 28.798 5.804 ( 24.544 2.299 0.000) 24.652 6.014 ( -11.426 -6.333 0.000) 13.063 8.670 ( -9.231 -11.503 0.000) 14.749 8.919 ( 2.446 -37.103 0.000) 37.183 9.178 ( 20.710 -36.485 0.000) 41.953 10.907 ( -2.779 -16.256 0.000) 16.492 11.990 ( -10.761 -24.914 0.000) 27.139 12.568 ( -16.622 -10.896 0.000) 19.875 12.777 ( -2.181 1.683 0.000) 2.755 12.855 ( -6.597 -1.375 0.000) 6.738 13.258 ( -0.671 -11.606 0.000) 11.625 15.327 ( -9.208 1.336 0.000) 9.304 15.961 ( 11.095 19.633 0.000) 22.551 16.379 ( 2.703 24.315 0.000) 24.465 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.206 ( 7.379 7.536 0.000) 10.547 2.359 ( 21.133 9.059 0.000) 22.993 2.661 ( 5.249 19.959 0.000) 20.638 2.926 ( 1.617 10.552 -0.000) 10.676 3.113 ( 1.919 -3.064 0.000) 3.616 3.223 ( -1.369 2.804 0.000) 3.120 3.415 ( 2.122 2.392 0.000) 3.198 3.604 ( 3.826 -2.019 0.000) 4.326 3.632 ( 2.042 -0.555 -0.000) 2.117 5.019 ( 4.965 27.843 0.000) 28.282 5.850 ( -4.813 -7.496 0.000) 8.908 6.224 ( 16.818 1.592 0.000) 16.893 8.287 ( -20.117 1.409 0.000) 20.166 9.218 ( 19.221 -50.997 0.000) 54.499 9.621 ( 22.133 -41.181 0.000) 46.752 10.799 ( -7.942 -33.110 0.000) 34.049 11.797 ( -8.542 -37.979 0.000) 38.928 12.237 ( -14.833 -23.409 0.000) 27.713 12.595 ( -12.568 -5.149 0.000) 13.582 12.793 ( -0.924 17.113 0.000) 17.138 13.319 ( 4.299 -9.906 0.000) 10.798 15.163 ( -6.755 7.605 0.000) 10.172 16.150 ( 7.496 20.136 0.000) 21.486 16.389 ( -0.979 25.667 -0.000) 25.686 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.295 ( 2.010 8.229 0.000) 8.471 2.690 ( 5.703 20.269 0.000) 21.056 2.791 ( 12.675 8.691 0.000) 15.369 2.952 ( 0.777 11.834 -0.000) 11.859 3.110 ( -9.386 4.448 0.000) 10.387 3.132 ( 0.264 -1.387 0.000) 1.412 3.429 ( 0.114 4.759 0.000) 4.760 3.661 ( 0.698 -2.169 0.000) 2.279 3.669 ( 1.980 -3.802 0.000) 4.287 5.091 ( 2.009 27.121 0.000) 27.195 5.803 ( -0.703 -8.374 0.000) 8.404 6.456 ( 5.982 1.263 0.000) 6.114 7.987 ( -8.291 3.534 0.000) 9.013 9.563 ( 12.107 -45.278 0.000) 46.868 9.981 ( 11.199 -39.463 0.000) 41.022 10.619 ( -7.670 -51.572 0.000) 52.139 11.657 ( -4.621 -52.227 0.000) 52.431 12.027 ( -5.496 -24.597 0.000) 25.203 12.385 ( -6.391 -2.596 0.000) 6.898 12.787 ( 0.027 23.050 0.000) 23.050 13.382 ( 1.700 -12.588 0.000) 12.702 15.070 ( -2.394 12.370 0.000) 12.600 16.252 ( 2.614 20.032 0.000) 20.202 16.366 ( -0.816 26.477 -0.000) 26.490 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.818 ( 16.290 16.290 0.000) 23.038 1.851 ( 15.017 15.017 0.000) 21.237 2.615 ( 13.238 13.238 0.000) 18.721 2.942 ( -0.062 -0.062 0.000) 0.087 2.964 ( 8.230 8.230 0.000) 11.639 3.033 ( 5.402 5.402 0.000) 7.639 3.254 ( 4.873 4.873 0.000) 6.892 3.576 ( -0.710 -0.710 0.000) 1.004 3.651 ( 3.090 3.090 -0.000) 4.369 5.315 ( 16.278 16.278 0.000) 23.020 5.393 ( 16.467 16.467 0.000) 23.288 6.098 ( -11.215 -11.215 0.000) 15.861 8.134 ( -13.955 -13.955 0.000) 19.735 8.524 ( -7.562 -7.562 0.000) 10.694 8.957 ( -14.353 -14.353 0.000) 20.298 10.779 ( -10.511 -10.511 0.000) 14.865 11.837 ( -21.663 -21.663 0.000) 30.637 12.579 ( -25.185 -25.185 0.000) 35.617 12.852 ( 7.722 7.722 0.000) 10.921 12.949 ( 4.207 4.207 0.000) 5.949 13.118 ( -11.717 -11.717 0.000) 16.570 15.436 ( -3.820 -3.820 0.000) 5.402 16.051 ( 15.279 15.279 0.000) 21.608 16.607 ( 12.829 12.829 0.000) 18.143 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.174 ( 15.545 12.962 0.000) 20.240 2.180 ( 19.560 14.804 0.000) 24.530 2.861 ( 11.196 14.916 0.000) 18.650 2.969 ( 3.152 -0.770 0.000) 3.245 3.085 ( 4.055 7.294 0.000) 8.345 3.170 ( 7.572 -1.167 0.000) 7.661 3.347 ( 4.164 4.817 0.000) 6.367 3.581 ( 0.951 2.280 0.000) 2.470 3.687 ( 0.564 4.238 -0.000) 4.276 5.464 ( 5.796 26.790 0.000) 27.409 5.860 ( -11.635 -9.035 0.000) 14.731 5.872 ( 23.252 4.473 0.000) 23.679 8.034 ( 3.425 -33.725 0.000) 33.898 8.538 ( 8.514 -25.637 0.000) 27.014 8.607 ( -19.605 -11.423 0.000) 22.691 10.525 ( -14.886 -19.261 0.000) 24.343 11.405 ( -21.186 -30.872 0.000) 37.442 12.064 ( -25.015 -31.255 0.000) 40.033 12.781 ( -13.338 -2.429 0.000) 13.557 13.031 ( 1.747 -12.081 -0.000) 12.206 13.051 ( 5.110 11.972 0.000) 13.017 15.370 ( -2.531 2.997 0.000) 3.923 16.322 ( 11.626 15.958 0.000) 19.744 16.774 ( 4.446 14.858 0.000) 15.509 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.418 ( 8.395 13.591 0.000) 15.975 2.581 ( 19.852 13.056 0.000) 23.760 3.048 ( 7.095 16.739 -0.000) 18.181 3.060 ( 5.183 0.562 0.000) 5.214 3.145 ( 2.301 8.335 0.000) 8.647 3.286 ( 2.235 2.649 0.000) 3.466 3.425 ( 4.245 1.539 0.000) 4.515 3.606 ( 1.441 1.559 0.000) 2.123 3.679 ( -1.209 4.357 -0.000) 4.522 5.565 ( 4.136 26.154 0.000) 26.479 5.672 ( -6.495 -10.147 0.000) 12.048 6.271 ( 15.992 3.033 0.000) 16.277 8.117 ( -8.666 -33.848 0.000) 34.940 8.360 ( 9.471 -19.209 0.000) 21.416 8.826 ( 18.667 -36.314 0.000) 40.831 10.144 ( -24.161 -28.735 0.000) 37.543 10.993 ( -19.866 -39.581 0.000) 44.287 11.642 ( -15.750 -34.454 0.000) 37.884 12.490 ( -14.064 -6.422 0.000) 15.461 13.054 ( 0.392 -16.754 0.000) 16.759 13.138 ( 3.418 15.292 0.000) 15.669 15.336 ( -0.932 9.256 0.000) 9.303 16.510 ( 7.113 15.394 0.000) 16.958 16.814 ( 0.287 16.586 0.000) 16.589 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.519 ( 2.231 13.989 0.000) 14.165 2.943 ( 15.204 10.716 0.000) 18.601 3.133 ( 1.595 1.819 0.000) 2.419 3.135 ( 1.069 13.257 -0.000) 13.300 3.186 ( 1.566 10.911 -0.000) 11.023 3.234 ( -6.123 13.407 0.000) 14.739 3.507 ( 2.859 2.698 0.000) 3.931 3.632 ( 0.849 -0.468 0.000) 0.970 3.649 ( -1.390 1.517 -0.000) 2.058 5.599 ( -1.394 -11.897 0.000) 11.979 5.623 ( 1.543 25.396 0.000) 25.443 6.491 ( 5.698 2.227 0.000) 6.118 7.897 ( -6.972 -18.408 0.000) 19.684 8.784 ( 24.489 -28.614 0.000) 37.662 9.182 ( 12.948 -38.974 0.000) 41.069 9.590 ( -27.418 -45.984 0.000) 53.538 10.650 ( -11.805 -46.356 0.000) 47.835 11.447 ( -4.359 -33.519 0.000) 33.801 12.276 ( -6.078 -8.130 0.000) 10.151 13.055 ( -0.065 -19.840 0.000) 19.840 13.184 ( 1.164 16.481 0.000) 16.522 15.327 ( -0.158 12.678 0.000) 12.679 16.605 ( 2.374 14.793 0.000) 14.983 16.809 ( -0.344 17.575 0.000) 17.579 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.472 ( 15.591 15.591 0.000) 22.050 2.511 ( 17.845 17.845 0.000) 25.236 2.987 ( 2.891 2.891 0.000) 4.088 3.110 ( 10.615 10.615 0.000) 15.011 3.189 ( 3.372 3.372 -0.000) 4.769 3.209 ( 5.077 5.077 0.000) 7.180 3.465 ( 6.376 6.376 0.000) 9.017 3.626 ( 1.798 1.798 0.000) 2.543 3.753 ( 2.081 2.081 -0.000) 2.943 5.657 ( -10.890 -10.890 0.000) 15.400 5.932 ( 13.908 13.908 0.000) 19.668 5.995 ( 12.998 12.998 0.000) 18.381 7.530 ( -16.040 -16.040 0.000) 22.683 8.203 ( -7.323 -7.323 0.000) 10.356 8.313 ( -16.610 -16.610 0.000) 23.490 10.177 ( -16.654 -16.654 0.000) 23.552 10.804 ( -28.744 -28.744 0.000) 40.650 11.408 ( -32.443 -32.443 0.000) 45.881 12.663 ( -11.470 -11.470 0.000) 16.221 12.780 ( -10.164 -10.164 0.000) 14.374 13.257 ( 8.460 8.460 0.000) 11.964 15.441 ( 3.897 3.897 0.000) 5.511 16.591 ( 10.930 10.930 0.000) 15.457 16.982 ( 6.499 6.499 0.000) 9.191 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.731 ( 9.023 16.906 0.000) 19.163 2.872 ( 17.376 15.603 0.000) 23.353 3.089 ( 6.797 2.616 0.000) 7.283 3.256 ( 3.221 5.513 -0.000) 6.385 3.298 ( 4.130 6.509 0.000) 7.709 3.338 ( 11.437 3.712 0.000) 12.024 3.576 ( 4.120 11.827 0.000) 12.524 3.644 ( 0.072 1.796 0.000) 1.797 3.765 ( -1.044 3.598 -0.000) 3.746 5.452 ( -8.748 -11.745 0.000) 14.645 6.042 ( 3.212 21.042 0.000) 21.286 6.338 ( 14.604 3.399 0.000) 14.994 7.352 ( -4.520 -33.715 0.000) 34.016 8.062 ( -4.178 -17.099 0.000) 17.602 8.236 ( 9.428 -21.415 0.000) 23.399 9.743 ( -29.398 -11.607 0.000) 31.606 10.267 ( -24.663 -32.361 0.000) 40.688 10.882 ( -17.496 -40.668 0.000) 44.272 12.343 ( -16.881 -7.878 0.000) 18.629 12.658 ( -3.951 -22.210 0.000) 22.559 13.389 ( 4.752 9.879 0.000) 10.962 15.514 ( 3.076 8.115 0.000) 8.678 16.761 ( 6.157 9.783 0.000) 11.560 17.059 ( 1.777 8.306 0.000) 8.494 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.836 ( 2.232 16.990 0.000) 17.136 3.149 ( 8.336 8.182 0.000) 11.680 3.199 ( 2.969 4.556 0.000) 5.438 3.302 ( 1.568 11.521 0.000) 11.627 3.375 ( 2.917 7.747 0.000) 8.278 3.544 ( 8.119 2.353 0.000) 8.453 3.618 ( 0.332 17.724 0.000) 17.727 3.635 ( -0.635 0.515 0.000) 0.818 3.709 ( -4.209 3.960 -0.000) 5.779 5.334 ( -2.870 -14.427 0.000) 14.710 6.084 ( 1.066 20.240 0.000) 20.268 6.539 ( 5.151 2.282 0.000) 5.634 7.265 ( -3.462 -37.754 0.000) 37.912 8.245 ( 19.463 -30.803 0.000) 36.436 8.475 ( 10.167 -30.696 0.000) 32.336 9.064 ( -32.634 -5.563 0.000) 33.105 9.861 ( -13.336 -31.558 0.000) 34.260 10.694 ( -3.445 -41.087 0.000) 41.232 12.082 ( -7.485 -10.601 0.000) 12.977 12.604 ( -1.361 -24.619 0.000) 24.656 13.451 ( 1.516 10.396 0.000) 10.506 15.557 ( 1.138 10.048 0.000) 10.112 16.841 ( 1.963 8.985 0.000) 9.197 17.074 ( 0.192 9.335 0.000) 9.337 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 3.043 ( 12.091 12.091 0.000) 17.099 3.165 ( 5.553 5.553 -0.000) 7.854 3.172 ( 12.782 12.782 0.000) 18.076 3.400 ( 9.359 9.359 0.000) 13.236 3.408 ( 4.688 4.688 -0.000) 6.630 3.424 ( 5.695 5.695 0.000) 8.054 3.664 ( -0.071 -0.071 0.000) 0.100 3.800 ( 9.555 9.555 0.000) 13.513 3.809 ( 0.622 0.622 -0.000) 0.880 5.214 ( -11.481 -11.481 0.000) 16.237 6.380 ( 8.136 8.136 0.000) 11.505 6.404 ( 7.369 7.369 0.000) 10.422 6.826 ( -19.171 -19.171 0.000) 27.112 7.762 ( -9.616 -9.616 0.000) 13.599 7.984 ( -4.549 -4.549 0.000) 6.433 9.554 ( -13.725 -13.725 0.000) 19.410 9.720 ( -21.964 -21.964 0.000) 31.061 10.116 ( -29.884 -29.884 0.000) 42.262 12.181 ( -12.387 -12.387 0.000) 17.518 12.223 ( -15.076 -15.076 0.000) 21.321 13.539 ( 5.342 5.342 0.000) 7.555 15.649 ( 5.275 5.275 0.000) 7.459 16.908 ( 5.124 5.124 0.000) 7.246 17.167 ( 3.098 3.098 0.000) 4.381 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 3.162 ( 1.986 14.571 0.000) 14.706 3.300 ( 4.630 5.051 -0.000) 6.851 3.314 ( 2.323 9.696 0.000) 9.971 3.493 ( 3.497 4.049 0.000) 5.350 3.556 ( 4.705 5.027 0.000) 6.885 3.614 ( 11.010 10.092 0.000) 14.935 3.642 ( -1.680 -0.057 -0.000) 1.681 3.777 ( -4.282 5.411 0.000) 6.901 3.939 ( 3.770 12.615 0.000) 13.166 5.031 ( -5.556 -15.595 0.000) 16.555 6.417 ( 0.620 12.784 0.000) 12.799 6.569 ( -6.615 -29.614 0.000) 30.344 6.575 ( 4.590 1.237 0.000) 4.754 7.724 ( 3.407 -17.868 0.000) 18.189 7.981 ( 1.757 -18.447 0.000) 18.531 9.098 ( -20.839 4.493 0.000) 21.318 9.409 ( -8.363 -13.801 0.000) 16.137 9.855 ( -2.536 -40.695 0.000) 40.774 11.881 ( -9.209 -8.817 0.000) 12.750 12.111 ( -2.435 -23.217 0.000) 23.344 13.608 ( 1.671 5.561 0.000) 5.807 15.721 ( 1.803 6.214 0.000) 6.471 16.973 ( 1.558 4.477 -0.000) 4.740 17.201 ( 0.669 3.858 0.000) 3.916 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 3.377 ( 4.182 4.182 0.000) 5.914 3.382 ( 4.406 4.406 0.000) 6.230 3.500 ( 6.203 6.203 0.000) 8.772 3.545 ( 1.399 1.399 0.000) 1.979 3.601 ( 2.794 2.794 0.000) 3.952 3.629 ( -1.055 -1.055 0.000) 1.491 3.691 ( -1.981 -1.981 -0.000) 2.801 4.010 ( 12.095 12.095 0.000) 17.105 4.119 ( 4.957 4.957 0.000) 7.010 4.739 ( -11.382 -11.382 0.000) 16.097 6.146 ( -11.314 -11.314 0.000) 16.000 6.588 ( 2.510 2.510 0.000) 3.549 6.591 ( 2.174 2.174 0.000) 3.075 7.545 ( -2.070 -2.070 0.000) 2.927 7.737 ( -6.069 -6.069 0.000) 8.583 9.149 ( -5.604 -5.604 0.000) 7.925 9.220 ( -12.585 -12.585 0.000) 17.798 9.266 ( -2.301 -2.301 0.000) 3.254 11.752 ( -6.811 -6.811 0.000) 9.632 11.756 ( -6.993 -6.993 0.000) 9.889 13.680 ( 1.729 1.729 0.000) 2.445 15.804 ( 2.081 2.081 0.000) 2.943 17.029 ( 1.313 1.313 -0.000) 1.857 17.246 ( 0.947 0.947 0.000) 1.339 =================== 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 2236.031 2236.031 744.622 -0.000 -0.000 0.000 3/24336 20.0 711.634 711.634 139.248 -0.000 -0.000 0.000 3/24336 30.0 334.652 334.652 38.478 0.000 -0.000 0.000 3/24336 40.0 209.884 209.884 18.999 0.000 -0.000 0.000 3/24336 50.0 147.497 147.497 12.259 0.000 0.000 0.000 3/24336 60.0 110.600 110.600 8.976 0.000 0.000 0.000 3/24336 70.0 86.663 86.663 7.047 0.000 0.000 0.000 3/24336 80.0 70.188 70.188 5.782 0.000 0.000 0.000 3/24336 90.0 58.368 58.368 4.892 0.000 0.000 0.000 3/24336 100.0 49.611 49.611 4.236 0.000 0.000 0.000 3/24336 110.0 42.947 42.947 3.735 0.000 0.000 0.000 3/24336 120.0 37.760 37.760 3.341 0.000 0.000 0.000 3/24336 130.0 33.637 33.637 3.024 0.000 0.000 0.000 3/24336 140.0 30.301 30.301 2.763 0.000 0.000 0.000 3/24336 150.0 27.557 27.557 2.546 0.000 0.000 0.000 3/24336 160.0 25.267 25.267 2.363 0.000 0.000 0.000 3/24336 170.0 23.331 23.331 2.206 0.000 0.000 0.000 3/24336 180.0 21.674 21.674 2.069 0.000 0.000 0.000 3/24336 190.0 20.241 20.241 1.950 0.000 0.000 0.000 3/24336 200.0 18.991 18.991 1.845 0.000 0.000 0.000 3/24336 210.0 17.891 17.891 1.751 0.000 0.000 0.000 3/24336 220.0 16.916 16.916 1.667 0.000 0.000 0.000 3/24336 230.0 16.045 16.045 1.591 0.000 0.000 0.000 3/24336 240.0 15.262 15.262 1.522 0.000 0.000 0.000 3/24336 250.0 14.555 14.555 1.459 0.000 0.000 0.000 3/24336 260.0 13.913 13.913 1.402 0.000 0.000 0.000 3/24336 270.0 13.328 13.328 1.349 0.000 0.000 0.000 3/24336 280.0 12.791 12.791 1.300 0.000 0.000 0.000 3/24336 290.0 12.298 12.298 1.255 0.000 0.000 0.000 3/24336 300.0 11.843 11.843 1.213 0.000 0.000 0.000 3/24336 310.0 11.421 11.421 1.174 0.000 0.000 0.000 3/24336 320.0 11.029 11.029 1.137 0.000 0.000 0.000 3/24336 330.0 10.664 10.664 1.103 0.000 0.000 0.000 3/24336 340.0 10.324 10.324 1.070 0.000 0.000 0.000 3/24336 350.0 10.005 10.005 1.040 0.000 0.000 0.000 3/24336 360.0 9.706 9.706 1.011 0.000 0.000 0.000 3/24336 370.0 9.424 9.424 0.984 0.000 0.000 0.000 3/24336 380.0 9.160 9.160 0.959 0.000 0.000 0.000 3/24336 390.0 8.909 8.909 0.934 0.000 0.000 0.000 3/24336 400.0 8.673 8.673 0.911 0.000 0.000 0.000 3/24336 410.0 8.449 8.449 0.889 0.000 0.000 0.000 3/24336 420.0 8.237 8.237 0.869 0.000 0.000 0.000 3/24336 430.0 8.035 8.035 0.849 0.000 0.000 0.000 3/24336 440.0 7.844 7.844 0.830 0.000 0.000 0.000 3/24336 450.0 7.661 7.661 0.812 0.000 0.000 0.000 3/24336 460.0 7.487 7.487 0.794 0.000 0.000 0.000 3/24336 470.0 7.321 7.321 0.778 0.000 0.000 0.000 3/24336 480.0 7.162 7.162 0.762 0.000 0.000 0.000 3/24336 490.0 7.010 7.010 0.746 0.000 0.000 0.000 3/24336 500.0 6.864 6.864 0.732 0.000 0.000 0.000 3/24336 510.0 6.725 6.725 0.718 0.000 0.000 0.000 3/24336 520.0 6.591 6.591 0.704 0.000 0.000 0.000 3/24336 530.0 6.463 6.463 0.691 0.000 0.000 0.000 3/24336 540.0 6.339 6.339 0.678 0.000 0.000 0.000 3/24336 550.0 6.220 6.220 0.666 0.000 0.000 0.000 3/24336 560.0 6.106 6.106 0.655 0.000 0.000 0.000 3/24336 570.0 5.996 5.996 0.643 0.000 0.000 0.000 3/24336 580.0 5.890 5.890 0.633 0.000 0.000 0.000 3/24336 590.0 5.787 5.787 0.622 0.000 0.000 0.000 3/24336 600.0 5.688 5.688 0.612 0.000 0.000 0.000 3/24336 610.0 5.593 5.593 0.602 0.000 0.000 0.000 3/24336 620.0 5.500 5.500 0.592 0.000 0.000 0.000 3/24336 630.0 5.411 5.411 0.583 0.000 0.000 0.000 3/24336 640.0 5.325 5.325 0.574 0.000 0.000 0.000 3/24336 650.0 5.241 5.241 0.566 0.000 0.000 0.000 3/24336 660.0 5.160 5.160 0.557 0.000 0.000 0.000 3/24336 670.0 5.082 5.082 0.549 0.000 0.000 0.000 3/24336 680.0 5.005 5.005 0.541 0.000 0.000 0.000 3/24336 690.0 4.932 4.932 0.533 0.000 0.000 0.000 3/24336 700.0 4.860 4.860 0.526 0.000 0.000 0.000 3/24336 710.0 4.790 4.790 0.519 0.000 0.000 0.000 3/24336 720.0 4.723 4.723 0.512 0.000 0.000 0.000 3/24336 730.0 4.657 4.657 0.505 0.000 0.000 0.000 3/24336 740.0 4.593 4.593 0.498 0.000 0.000 0.000 3/24336 750.0 4.531 4.531 0.491 0.000 0.000 0.000 3/24336 760.0 4.470 4.470 0.485 0.000 0.000 0.000 3/24336 770.0 4.411 4.411 0.479 0.000 0.000 0.000 3/24336 780.0 4.354 4.354 0.473 0.000 0.000 0.000 3/24336 790.0 4.298 4.298 0.467 0.000 0.000 0.000 3/24336 800.0 4.244 4.244 0.461 0.000 0.000 0.000 3/24336 810.0 4.191 4.191 0.456 0.000 0.000 0.000 3/24336 820.0 4.139 4.139 0.450 0.000 0.000 0.000 3/24336 830.0 4.089 4.089 0.445 0.000 0.000 0.000 3/24336 840.0 4.039 4.039 0.440 0.000 0.000 0.000 3/24336 850.0 3.991 3.991 0.435 0.000 0.000 0.000 3/24336 860.0 3.944 3.944 0.430 0.000 0.000 0.000 3/24336 870.0 3.899 3.899 0.425 0.000 0.000 0.000 3/24336 880.0 3.854 3.854 0.420 0.000 0.000 0.000 3/24336 890.0 3.810 3.810 0.415 0.000 0.000 0.000 3/24336 900.0 3.767 3.767 0.411 0.000 0.000 0.000 3/24336 910.0 3.726 3.726 0.406 0.000 0.000 0.000 3/24336 920.0 3.685 3.685 0.402 0.000 0.000 0.000 3/24336 930.0 3.645 3.645 0.398 0.000 0.000 0.000 3/24336 940.0 3.606 3.606 0.394 0.000 0.000 0.000 3/24336 950.0 3.567 3.567 0.390 0.000 0.000 0.000 3/24336 960.0 3.530 3.530 0.386 0.000 0.000 0.000 3/24336 970.0 3.493 3.493 0.382 0.000 0.000 0.000 3/24336 980.0 3.457 3.457 0.378 0.000 0.000 0.000 3/24336 990.0 3.422 3.422 0.374 0.000 0.000 0.000 3/24336 1000.0 3.388 3.388 0.370 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 10:53:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|