----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:48:18]------------------------- 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/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.878144220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.878144220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.700654040000000 Atomic positions (fractional): *1 Er 0.00000000000000 0.50000000000000 0.12217026227939 167.259 2 Er 0.50000000000000 0.00000000000000 0.87782973772061 167.259 *3 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 4 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 *5 As 0.50000000000000 0.00000000000000 0.31292380521810 74.922 6 As 0.00000000000000 0.50000000000000 0.68707619478189 74.922 *7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.878144220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.878144220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.700654040000000 Atomic positions (fractional): *1 Er 0.00000000000000 0.50000000000000 0.12217026227939 167.259 > 1 2 Er 0.50000000000000 0.00000000000000 0.87782973772061 167.259 > 2 *3 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 3 4 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 4 *5 As 0.50000000000000 0.00000000000000 0.31292380521810 74.922 > 5 6 As 0.00000000000000 0.50000000000000 0.68707619478189 74.922 > 6 *7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 7 8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.634432660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.634432660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.401308080000000 Atomic positions (fractional): *1 Er 0.00000000000000 0.16666666666667 0.06108513113969 167.259 > 1 2 Er 0.33333333333333 0.16666666666667 0.06108513113969 167.259 > 1 3 Er 0.66666666666667 0.16666666666667 0.06108513113969 167.259 > 1 4 Er 0.00000000000000 0.50000000000000 0.06108513113969 167.259 > 1 5 Er 0.33333333333333 0.50000000000000 0.06108513113969 167.259 > 1 6 Er 0.66666666666667 0.50000000000000 0.06108513113969 167.259 > 1 7 Er 0.00000000000000 0.83333333333333 0.06108513113969 167.259 > 1 8 Er 0.33333333333333 0.83333333333333 0.06108513113969 167.259 > 1 9 Er 0.66666666666667 0.83333333333333 0.06108513113969 167.259 > 1 10 Er 0.00000000000000 0.16666666666667 0.56108513113969 167.259 > 1 11 Er 0.33333333333333 0.16666666666667 0.56108513113969 167.259 > 1 12 Er 0.66666666666667 0.16666666666667 0.56108513113969 167.259 > 1 13 Er 0.00000000000000 0.50000000000000 0.56108513113969 167.259 > 1 14 Er 0.33333333333333 0.50000000000000 0.56108513113969 167.259 > 1 15 Er 0.66666666666667 0.50000000000000 0.56108513113969 167.259 > 1 16 Er 0.00000000000000 0.83333333333333 0.56108513113969 167.259 > 1 17 Er 0.33333333333333 0.83333333333333 0.56108513113969 167.259 > 1 18 Er 0.66666666666667 0.83333333333333 0.56108513113969 167.259 > 1 19 Er 0.16666666666667 0.00000000000000 0.43891486886031 167.259 > 2 20 Er 0.50000000000000 0.00000000000000 0.43891486886031 167.259 > 2 21 Er 0.83333333333333 0.00000000000000 0.43891486886031 167.259 > 2 22 Er 0.16666666666667 0.33333333333333 0.43891486886031 167.259 > 2 23 Er 0.50000000000000 0.33333333333333 0.43891486886031 167.259 > 2 24 Er 0.83333333333333 0.33333333333333 0.43891486886031 167.259 > 2 25 Er 0.16666666666667 0.66666666666667 0.43891486886031 167.259 > 2 26 Er 0.50000000000000 0.66666666666667 0.43891486886031 167.259 > 2 27 Er 0.83333333333333 0.66666666666667 0.43891486886031 167.259 > 2 28 Er 0.16666666666667 0.00000000000000 0.93891486886031 167.259 > 2 29 Er 0.50000000000000 0.00000000000000 0.93891486886031 167.259 > 2 30 Er 0.83333333333333 0.00000000000000 0.93891486886031 167.259 > 2 31 Er 0.16666666666667 0.33333333333333 0.93891486886031 167.259 > 2 32 Er 0.50000000000000 0.33333333333333 0.93891486886031 167.259 > 2 33 Er 0.83333333333333 0.33333333333333 0.93891486886031 167.259 > 2 34 Er 0.16666666666667 0.66666666666667 0.93891486886031 167.259 > 2 35 Er 0.50000000000000 0.66666666666667 0.93891486886031 167.259 > 2 36 Er 0.83333333333333 0.66666666666667 0.93891486886031 167.259 > 2 *37 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 3 38 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 3 39 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 3 40 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 3 41 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 3 42 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 3 43 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 3 44 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 3 45 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 3 46 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 3 47 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 3 48 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 3 49 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 3 50 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 3 51 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 3 52 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 3 53 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 3 54 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 3 55 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 4 56 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 4 57 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 4 58 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 4 59 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 4 60 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 4 61 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 4 62 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 4 63 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 4 64 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 4 65 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 4 66 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 4 67 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 4 68 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 4 69 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 4 70 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 4 71 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 4 72 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 4 *73 As 0.16666666666667 0.00000000000000 0.15646190260905 74.922 > 5 74 As 0.50000000000000 0.00000000000000 0.15646190260905 74.922 > 5 75 As 0.83333333333333 0.00000000000000 0.15646190260905 74.922 > 5 76 As 0.16666666666667 0.33333333333333 0.15646190260905 74.922 > 5 77 As 0.50000000000000 0.33333333333333 0.15646190260905 74.922 > 5 78 As 0.83333333333333 0.33333333333333 0.15646190260905 74.922 > 5 79 As 0.16666666666667 0.66666666666667 0.15646190260905 74.922 > 5 80 As 0.50000000000000 0.66666666666667 0.15646190260905 74.922 > 5 81 As 0.83333333333333 0.66666666666667 0.15646190260905 74.922 > 5 82 As 0.16666666666667 0.00000000000000 0.65646190260905 74.922 > 5 83 As 0.50000000000000 0.00000000000000 0.65646190260905 74.922 > 5 84 As 0.83333333333333 0.00000000000000 0.65646190260905 74.922 > 5 85 As 0.16666666666667 0.33333333333333 0.65646190260905 74.922 > 5 86 As 0.50000000000000 0.33333333333333 0.65646190260905 74.922 > 5 87 As 0.83333333333333 0.33333333333333 0.65646190260905 74.922 > 5 88 As 0.16666666666667 0.66666666666667 0.65646190260905 74.922 > 5 89 As 0.50000000000000 0.66666666666667 0.65646190260905 74.922 > 5 90 As 0.83333333333333 0.66666666666667 0.65646190260905 74.922 > 5 91 As 0.00000000000000 0.16666666666667 0.34353809739095 74.922 > 6 92 As 0.33333333333333 0.16666666666667 0.34353809739095 74.922 > 6 93 As 0.66666666666667 0.16666666666667 0.34353809739095 74.922 > 6 94 As 0.00000000000000 0.50000000000000 0.34353809739095 74.922 > 6 95 As 0.33333333333333 0.50000000000000 0.34353809739095 74.922 > 6 96 As 0.66666666666667 0.50000000000000 0.34353809739095 74.922 > 6 97 As 0.00000000000000 0.83333333333333 0.34353809739095 74.922 > 6 98 As 0.33333333333333 0.83333333333333 0.34353809739095 74.922 > 6 99 As 0.66666666666667 0.83333333333333 0.34353809739095 74.922 > 6 100 As 0.00000000000000 0.16666666666667 0.84353809739095 74.922 > 6 101 As 0.33333333333333 0.16666666666667 0.84353809739095 74.922 > 6 102 As 0.66666666666667 0.16666666666667 0.84353809739095 74.922 > 6 103 As 0.00000000000000 0.50000000000000 0.84353809739095 74.922 > 6 104 As 0.33333333333333 0.50000000000000 0.84353809739095 74.922 > 6 105 As 0.66666666666667 0.50000000000000 0.84353809739095 74.922 > 6 106 As 0.00000000000000 0.83333333333333 0.84353809739095 74.922 > 6 107 As 0.33333333333333 0.83333333333333 0.84353809739095 74.922 > 6 108 As 0.66666666666667 0.83333333333333 0.84353809739095 74.922 > 6 *109 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 7 110 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 7 111 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 7 112 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 7 113 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 7 114 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 7 115 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 7 116 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 7 117 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 7 118 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 7 119 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 7 120 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 7 121 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 7 122 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 7 123 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 7 124 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 7 125 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 7 126 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 7 127 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 8 128 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 8 129 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 8 130 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 8 131 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 8 132 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 8 133 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 8 134 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 8 135 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 8 136 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 8 137 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 8 138 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 8 139 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 8 140 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 8 141 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 8 142 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 8 143 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 8 144 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.3222801 0.0000000 0.0000000 0.0000000 15.3222801 0.0000000 0.0000000 0.0000000 8.4956462 -------------------------- Born effective charges -------------------------- 1 Er 5.0276670 0.0000000 0.0000000 0.0000000 5.0276670 0.0000000 0.0000000 0.0000000 4.9140097 2 Er 5.0276670 0.0000000 0.0000000 0.0000000 5.0276670 0.0000000 0.0000000 0.0000000 4.9140097 3 Zn 2.0966695 0.0000000 0.0000000 0.0000000 2.0966695 0.0000000 0.0000000 0.0000000 0.8632166 4 Zn 2.0966695 0.0000000 0.0000000 0.0000000 2.0966695 0.0000000 0.0000000 0.0000000 0.8632166 5 As -4.1287848 0.0000000 0.0000000 0.0000000 -4.1287848 0.0000000 0.0000000 0.0000000 -1.8388156 6 As -4.1287848 0.0000000 0.0000000 0.0000000 -4.1287848 0.0000000 0.0000000 0.0000000 -1.8388156 7 O -2.9955518 0.0000000 0.0000000 0.0000000 -2.9955518 0.0000000 0.0000000 0.0000000 -3.9384106 8 O -2.9955518 0.0000000 0.0000000 0.0000000 -2.9955518 0.0000000 0.0000000 0.0000000 -3.9384106 ---------------------------------------------------------------------------- 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: 436 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (428, 420), data: False |-- (40, 40), data: True |-- (100, 96), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.356 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.366 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 436 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (428, 420), data: False |-- (40, 40), data: True |-- (100, 96), data: True |-- (128, 128), data: True |-- (160, 156), 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 2026-01-09 04:48:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:48:24]------------------------- 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/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.878144220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.878144220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.700654040000000 Atomic positions (fractional): 1 Er 0.00000000000000 0.50000000000000 0.12217026227939 167.259 2 Er 0.50000000000000 0.00000000000000 0.87782973772061 167.259 3 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 4 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 5 As 0.50000000000000 0.00000000000000 0.31292380521810 74.922 6 As 0.00000000000000 0.50000000000000 0.68707619478189 74.922 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.634432660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.634432660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.401308080000000 Atomic positions (fractional): 1 Er 0.00000000000000 0.16666666666667 0.06108513113969 167.259 > 1 2 Er 0.33333333333333 0.16666666666667 0.06108513113969 167.259 > 1 3 Er 0.66666666666667 0.16666666666667 0.06108513113969 167.259 > 1 4 Er 0.00000000000000 0.50000000000000 0.06108513113969 167.259 > 1 5 Er 0.33333333333333 0.50000000000000 0.06108513113969 167.259 > 1 6 Er 0.66666666666667 0.50000000000000 0.06108513113969 167.259 > 1 7 Er 0.00000000000000 0.83333333333333 0.06108513113969 167.259 > 1 8 Er 0.33333333333333 0.83333333333333 0.06108513113969 167.259 > 1 9 Er 0.66666666666667 0.83333333333333 0.06108513113969 167.259 > 1 10 Er 0.00000000000000 0.16666666666667 0.56108513113969 167.259 > 1 11 Er 0.33333333333333 0.16666666666667 0.56108513113969 167.259 > 1 12 Er 0.66666666666667 0.16666666666667 0.56108513113969 167.259 > 1 13 Er 0.00000000000000 0.50000000000000 0.56108513113969 167.259 > 1 14 Er 0.33333333333333 0.50000000000000 0.56108513113969 167.259 > 1 15 Er 0.66666666666667 0.50000000000000 0.56108513113969 167.259 > 1 16 Er 0.00000000000000 0.83333333333333 0.56108513113969 167.259 > 1 17 Er 0.33333333333333 0.83333333333333 0.56108513113969 167.259 > 1 18 Er 0.66666666666667 0.83333333333333 0.56108513113969 167.259 > 1 19 Er 0.16666666666667 0.00000000000000 0.43891486886031 167.259 > 19 20 Er 0.50000000000000 0.00000000000000 0.43891486886031 167.259 > 19 21 Er 0.83333333333333 0.00000000000000 0.43891486886031 167.259 > 19 22 Er 0.16666666666667 0.33333333333333 0.43891486886031 167.259 > 19 23 Er 0.50000000000000 0.33333333333333 0.43891486886031 167.259 > 19 24 Er 0.83333333333333 0.33333333333333 0.43891486886031 167.259 > 19 25 Er 0.16666666666667 0.66666666666667 0.43891486886031 167.259 > 19 26 Er 0.50000000000000 0.66666666666667 0.43891486886031 167.259 > 19 27 Er 0.83333333333333 0.66666666666667 0.43891486886031 167.259 > 19 28 Er 0.16666666666667 0.00000000000000 0.93891486886031 167.259 > 19 29 Er 0.50000000000000 0.00000000000000 0.93891486886031 167.259 > 19 30 Er 0.83333333333333 0.00000000000000 0.93891486886031 167.259 > 19 31 Er 0.16666666666667 0.33333333333333 0.93891486886031 167.259 > 19 32 Er 0.50000000000000 0.33333333333333 0.93891486886031 167.259 > 19 33 Er 0.83333333333333 0.33333333333333 0.93891486886031 167.259 > 19 34 Er 0.16666666666667 0.66666666666667 0.93891486886031 167.259 > 19 35 Er 0.50000000000000 0.66666666666667 0.93891486886031 167.259 > 19 36 Er 0.83333333333333 0.66666666666667 0.93891486886031 167.259 > 19 37 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 37 38 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 37 39 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 37 40 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 37 41 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 37 42 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 37 43 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 37 44 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 37 45 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 37 46 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 37 47 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 37 48 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 37 49 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 37 50 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 37 51 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 37 52 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 37 53 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 37 54 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 37 55 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 55 56 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 55 57 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 55 58 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 55 59 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 55 60 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 55 61 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 55 62 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 55 63 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 55 64 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 55 65 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 55 66 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 55 67 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 55 68 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 55 69 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 55 70 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 55 71 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 55 72 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 55 73 As 0.16666666666667 0.00000000000000 0.15646190260905 74.922 > 73 74 As 0.50000000000000 0.00000000000000 0.15646190260905 74.922 > 73 75 As 0.83333333333333 0.00000000000000 0.15646190260905 74.922 > 73 76 As 0.16666666666667 0.33333333333333 0.15646190260905 74.922 > 73 77 As 0.50000000000000 0.33333333333333 0.15646190260905 74.922 > 73 78 As 0.83333333333333 0.33333333333333 0.15646190260905 74.922 > 73 79 As 0.16666666666667 0.66666666666667 0.15646190260905 74.922 > 73 80 As 0.50000000000000 0.66666666666667 0.15646190260905 74.922 > 73 81 As 0.83333333333333 0.66666666666667 0.15646190260905 74.922 > 73 82 As 0.16666666666667 0.00000000000000 0.65646190260905 74.922 > 73 83 As 0.50000000000000 0.00000000000000 0.65646190260905 74.922 > 73 84 As 0.83333333333333 0.00000000000000 0.65646190260905 74.922 > 73 85 As 0.16666666666667 0.33333333333333 0.65646190260905 74.922 > 73 86 As 0.50000000000000 0.33333333333333 0.65646190260905 74.922 > 73 87 As 0.83333333333333 0.33333333333333 0.65646190260905 74.922 > 73 88 As 0.16666666666667 0.66666666666667 0.65646190260905 74.922 > 73 89 As 0.50000000000000 0.66666666666667 0.65646190260905 74.922 > 73 90 As 0.83333333333333 0.66666666666667 0.65646190260905 74.922 > 73 91 As 0.00000000000000 0.16666666666667 0.34353809739095 74.922 > 91 92 As 0.33333333333333 0.16666666666667 0.34353809739095 74.922 > 91 93 As 0.66666666666667 0.16666666666667 0.34353809739095 74.922 > 91 94 As 0.00000000000000 0.50000000000000 0.34353809739095 74.922 > 91 95 As 0.33333333333333 0.50000000000000 0.34353809739095 74.922 > 91 96 As 0.66666666666667 0.50000000000000 0.34353809739095 74.922 > 91 97 As 0.00000000000000 0.83333333333333 0.34353809739095 74.922 > 91 98 As 0.33333333333333 0.83333333333333 0.34353809739095 74.922 > 91 99 As 0.66666666666667 0.83333333333333 0.34353809739095 74.922 > 91 100 As 0.00000000000000 0.16666666666667 0.84353809739095 74.922 > 91 101 As 0.33333333333333 0.16666666666667 0.84353809739095 74.922 > 91 102 As 0.66666666666667 0.16666666666667 0.84353809739095 74.922 > 91 103 As 0.00000000000000 0.50000000000000 0.84353809739095 74.922 > 91 104 As 0.33333333333333 0.50000000000000 0.84353809739095 74.922 > 91 105 As 0.66666666666667 0.50000000000000 0.84353809739095 74.922 > 91 106 As 0.00000000000000 0.83333333333333 0.84353809739095 74.922 > 91 107 As 0.33333333333333 0.83333333333333 0.84353809739095 74.922 > 91 108 As 0.66666666666667 0.83333333333333 0.84353809739095 74.922 > 91 109 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 109 110 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 109 111 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 109 112 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 109 113 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 109 114 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 109 115 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 109 116 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 109 117 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 109 118 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 109 119 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 109 120 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 109 121 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 109 122 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 109 123 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 109 124 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 109 125 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 109 126 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 109 127 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 127 128 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 127 129 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 127 130 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 127 131 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 127 132 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 127 133 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 127 134 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 127 135 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 127 136 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 127 137 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 127 138 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 127 139 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 127 140 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 127 141 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 127 142 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 127 143 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 127 144 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.3222801 0.0000000 0.0000000 0.0000000 15.3222801 0.0000000 0.0000000 0.0000000 8.4956462 -------------------------- Born effective charges -------------------------- 1 Er 5.0276670 0.0000000 0.0000000 0.0000000 5.0276670 0.0000000 0.0000000 0.0000000 4.9140097 2 Er 5.0276670 0.0000000 0.0000000 0.0000000 5.0276670 0.0000000 0.0000000 0.0000000 4.9140097 3 Zn 2.0966695 0.0000000 0.0000000 0.0000000 2.0966695 0.0000000 0.0000000 0.0000000 0.8632166 4 Zn 2.0966695 0.0000000 0.0000000 0.0000000 2.0966695 0.0000000 0.0000000 0.0000000 0.8632166 5 As -4.1287848 0.0000000 0.0000000 0.0000000 -4.1287848 0.0000000 0.0000000 0.0000000 -1.8388156 6 As -4.1287848 0.0000000 0.0000000 0.0000000 -4.1287848 0.0000000 0.0000000 0.0000000 -1.8388156 7 O -2.9955518 0.0000000 0.0000000 0.0000000 -2.9955518 0.0000000 0.0000000 0.0000000 -3.9384106 8 O -2.9955518 0.0000000 0.0000000 0.0000000 -2.9955518 0.0000000 0.0000000 0.0000000 -3.9384106 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:48:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:48:33]------------------------- 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/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.878144220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.878144220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.700654040000000 Atomic positions (fractional): 1 Er 0.00000000000000 0.50000000000000 0.12217026227939 167.259 2 Er 0.50000000000000 0.00000000000000 0.87782973772061 167.259 3 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 4 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 5 As 0.50000000000000 0.00000000000000 0.31292380521810 74.922 6 As 0.00000000000000 0.50000000000000 0.68707619478189 74.922 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.634432660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.634432660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.401308080000000 Atomic positions (fractional): 1 Er 0.00000000000000 0.16666666666667 0.06108513113969 167.259 > 1 2 Er 0.33333333333333 0.16666666666667 0.06108513113969 167.259 > 1 3 Er 0.66666666666667 0.16666666666667 0.06108513113969 167.259 > 1 4 Er 0.00000000000000 0.50000000000000 0.06108513113969 167.259 > 1 5 Er 0.33333333333333 0.50000000000000 0.06108513113969 167.259 > 1 6 Er 0.66666666666667 0.50000000000000 0.06108513113969 167.259 > 1 7 Er 0.00000000000000 0.83333333333333 0.06108513113969 167.259 > 1 8 Er 0.33333333333333 0.83333333333333 0.06108513113969 167.259 > 1 9 Er 0.66666666666667 0.83333333333333 0.06108513113969 167.259 > 1 10 Er 0.00000000000000 0.16666666666667 0.56108513113969 167.259 > 1 11 Er 0.33333333333333 0.16666666666667 0.56108513113969 167.259 > 1 12 Er 0.66666666666667 0.16666666666667 0.56108513113969 167.259 > 1 13 Er 0.00000000000000 0.50000000000000 0.56108513113969 167.259 > 1 14 Er 0.33333333333333 0.50000000000000 0.56108513113969 167.259 > 1 15 Er 0.66666666666667 0.50000000000000 0.56108513113969 167.259 > 1 16 Er 0.00000000000000 0.83333333333333 0.56108513113969 167.259 > 1 17 Er 0.33333333333333 0.83333333333333 0.56108513113969 167.259 > 1 18 Er 0.66666666666667 0.83333333333333 0.56108513113969 167.259 > 1 19 Er 0.16666666666667 0.00000000000000 0.43891486886031 167.259 > 19 20 Er 0.50000000000000 0.00000000000000 0.43891486886031 167.259 > 19 21 Er 0.83333333333333 0.00000000000000 0.43891486886031 167.259 > 19 22 Er 0.16666666666667 0.33333333333333 0.43891486886031 167.259 > 19 23 Er 0.50000000000000 0.33333333333333 0.43891486886031 167.259 > 19 24 Er 0.83333333333333 0.33333333333333 0.43891486886031 167.259 > 19 25 Er 0.16666666666667 0.66666666666667 0.43891486886031 167.259 > 19 26 Er 0.50000000000000 0.66666666666667 0.43891486886031 167.259 > 19 27 Er 0.83333333333333 0.66666666666667 0.43891486886031 167.259 > 19 28 Er 0.16666666666667 0.00000000000000 0.93891486886031 167.259 > 19 29 Er 0.50000000000000 0.00000000000000 0.93891486886031 167.259 > 19 30 Er 0.83333333333333 0.00000000000000 0.93891486886031 167.259 > 19 31 Er 0.16666666666667 0.33333333333333 0.93891486886031 167.259 > 19 32 Er 0.50000000000000 0.33333333333333 0.93891486886031 167.259 > 19 33 Er 0.83333333333333 0.33333333333333 0.93891486886031 167.259 > 19 34 Er 0.16666666666667 0.66666666666667 0.93891486886031 167.259 > 19 35 Er 0.50000000000000 0.66666666666667 0.93891486886031 167.259 > 19 36 Er 0.83333333333333 0.66666666666667 0.93891486886031 167.259 > 19 37 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 37 38 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 37 39 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 37 40 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 37 41 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 37 42 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 37 43 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 37 44 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 37 45 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 37 46 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 37 47 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 37 48 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 37 49 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 37 50 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 37 51 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 37 52 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 37 53 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 37 54 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 37 55 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 55 56 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 55 57 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 55 58 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 55 59 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 55 60 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 55 61 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 55 62 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 55 63 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 55 64 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 55 65 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 55 66 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 55 67 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 55 68 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 55 69 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 55 70 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 55 71 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 55 72 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 55 73 As 0.16666666666667 0.00000000000000 0.15646190260905 74.922 > 73 74 As 0.50000000000000 0.00000000000000 0.15646190260905 74.922 > 73 75 As 0.83333333333333 0.00000000000000 0.15646190260905 74.922 > 73 76 As 0.16666666666667 0.33333333333333 0.15646190260905 74.922 > 73 77 As 0.50000000000000 0.33333333333333 0.15646190260905 74.922 > 73 78 As 0.83333333333333 0.33333333333333 0.15646190260905 74.922 > 73 79 As 0.16666666666667 0.66666666666667 0.15646190260905 74.922 > 73 80 As 0.50000000000000 0.66666666666667 0.15646190260905 74.922 > 73 81 As 0.83333333333333 0.66666666666667 0.15646190260905 74.922 > 73 82 As 0.16666666666667 0.00000000000000 0.65646190260905 74.922 > 73 83 As 0.50000000000000 0.00000000000000 0.65646190260905 74.922 > 73 84 As 0.83333333333333 0.00000000000000 0.65646190260905 74.922 > 73 85 As 0.16666666666667 0.33333333333333 0.65646190260905 74.922 > 73 86 As 0.50000000000000 0.33333333333333 0.65646190260905 74.922 > 73 87 As 0.83333333333333 0.33333333333333 0.65646190260905 74.922 > 73 88 As 0.16666666666667 0.66666666666667 0.65646190260905 74.922 > 73 89 As 0.50000000000000 0.66666666666667 0.65646190260905 74.922 > 73 90 As 0.83333333333333 0.66666666666667 0.65646190260905 74.922 > 73 91 As 0.00000000000000 0.16666666666667 0.34353809739095 74.922 > 91 92 As 0.33333333333333 0.16666666666667 0.34353809739095 74.922 > 91 93 As 0.66666666666667 0.16666666666667 0.34353809739095 74.922 > 91 94 As 0.00000000000000 0.50000000000000 0.34353809739095 74.922 > 91 95 As 0.33333333333333 0.50000000000000 0.34353809739095 74.922 > 91 96 As 0.66666666666667 0.50000000000000 0.34353809739095 74.922 > 91 97 As 0.00000000000000 0.83333333333333 0.34353809739095 74.922 > 91 98 As 0.33333333333333 0.83333333333333 0.34353809739095 74.922 > 91 99 As 0.66666666666667 0.83333333333333 0.34353809739095 74.922 > 91 100 As 0.00000000000000 0.16666666666667 0.84353809739095 74.922 > 91 101 As 0.33333333333333 0.16666666666667 0.84353809739095 74.922 > 91 102 As 0.66666666666667 0.16666666666667 0.84353809739095 74.922 > 91 103 As 0.00000000000000 0.50000000000000 0.84353809739095 74.922 > 91 104 As 0.33333333333333 0.50000000000000 0.84353809739095 74.922 > 91 105 As 0.66666666666667 0.50000000000000 0.84353809739095 74.922 > 91 106 As 0.00000000000000 0.83333333333333 0.84353809739095 74.922 > 91 107 As 0.33333333333333 0.83333333333333 0.84353809739095 74.922 > 91 108 As 0.66666666666667 0.83333333333333 0.84353809739095 74.922 > 91 109 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 109 110 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 109 111 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 109 112 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 109 113 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 109 114 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 109 115 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 109 116 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 109 117 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 109 118 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 109 119 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 109 120 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 109 121 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 109 122 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 109 123 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 109 124 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 109 125 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 109 126 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 109 127 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 127 128 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 127 129 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 127 130 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 127 131 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 127 132 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 127 133 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 127 134 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 127 135 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 127 136 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 127 137 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 127 138 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 127 139 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 127 140 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 127 141 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 127 142 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 127 143 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 127 144 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.3222801 0.0000000 0.0000000 0.0000000 15.3222801 0.0000000 0.0000000 0.0000000 8.4956462 -------------------------- Born effective charges -------------------------- 1 Er 5.0276670 0.0000000 0.0000000 0.0000000 5.0276670 0.0000000 0.0000000 0.0000000 4.9140097 2 Er 5.0276670 0.0000000 0.0000000 0.0000000 5.0276670 0.0000000 0.0000000 0.0000000 4.9140097 3 Zn 2.0966695 0.0000000 0.0000000 0.0000000 2.0966695 0.0000000 0.0000000 0.0000000 0.8632166 4 Zn 2.0966695 0.0000000 0.0000000 0.0000000 2.0966695 0.0000000 0.0000000 0.0000000 0.8632166 5 As -4.1287848 0.0000000 0.0000000 0.0000000 -4.1287848 0.0000000 0.0000000 0.0000000 -1.8388156 6 As -4.1287848 0.0000000 0.0000000 0.0000000 -4.1287848 0.0000000 0.0000000 0.0000000 -1.8388156 7 O -2.9955518 0.0000000 0.0000000 0.0000000 -2.9955518 0.0000000 0.0000000 0.0000000 -3.9384106 8 O -2.9955518 0.0000000 0.0000000 0.0000000 -2.9955518 0.0000000 0.0000000 0.0000000 -3.9384106 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.82, Number of G-points: 307, Lambda: 0.31 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: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 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 1.522 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 -0.000) 0.000 2.680 ( -0.000 -0.000 0.000) 0.000 2.939 ( -0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 -0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.728 ( -0.000 0.000 0.000) 0.000 4.565 ( -0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 5.008 ( -0.000 -0.000 -0.000) 0.000 5.844 ( -0.000 0.000 -0.000) 0.000 5.844 ( 0.000 0.000 0.000) 0.000 5.867 ( -0.000 0.000 -0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 10.919 ( -0.000 0.000 0.000) 0.000 10.919 ( -0.000 0.000 0.000) 0.000 10.936 ( 0.000 0.000 0.000) 0.000 13.372 ( 0.000 0.000 0.000) 0.000 15.523 ( 0.000 0.000 -0.000) 0.000 15.523 ( -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: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 15.803 0.000 0.000) 15.803 0.457 ( 21.635 0.000 0.000) 21.635 0.936 ( 45.657 0.000 0.000) 45.657 1.596 ( 7.452 0.000 0.000) 7.452 1.816 ( 6.866 0.000 0.000) 6.866 2.581 ( -6.926 0.000 0.000) 6.926 2.934 ( -0.584 0.000 0.000) 0.584 3.147 ( 17.174 0.000 0.000) 17.174 3.623 ( -2.817 0.000 0.000) 2.817 3.710 ( -1.655 0.000 0.000) 1.655 3.763 ( 10.488 0.000 0.000) 10.488 4.581 ( 1.675 0.000 0.000) 1.675 4.971 ( -3.306 0.000 0.000) 3.306 5.705 ( 2.602 0.000 0.000) 2.602 5.824 ( -1.925 0.000 0.000) 1.925 5.837 ( -0.629 0.000 0.000) 0.629 5.851 ( -1.615 0.000 0.000) 1.615 6.804 ( -2.835 0.000 0.000) 2.835 10.888 ( -4.360 0.000 0.000) 4.360 11.012 ( 9.269 0.000 0.000) 9.269 12.529 ( 20.974 0.000 0.000) 20.974 13.194 ( -16.354 0.000 0.000) 16.354 15.472 ( -5.056 0.000 0.000) 5.056 15.567 ( 3.944 0.000 0.000) 3.944 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 20.848 0.000 0.000) 20.848 0.842 ( 17.200 0.000 0.000) 17.200 1.780 ( 38.608 0.000 0.000) 38.608 1.811 ( 13.746 0.000 0.000) 13.746 1.974 ( 8.028 0.000 0.000) 8.028 2.437 ( -7.609 0.000 0.000) 7.609 2.911 ( -1.888 0.000 0.000) 1.888 3.543 ( 21.565 0.000 0.000) 21.565 3.544 ( -4.985 0.000 0.000) 4.985 3.677 ( -1.135 0.000 0.000) 1.135 4.019 ( 13.958 0.000 0.000) 13.958 4.631 ( 3.340 0.000 0.000) 3.340 4.901 ( -3.167 0.000 0.000) 3.167 5.768 ( -3.726 0.000 0.000) 3.726 5.778 ( 3.329 0.000 0.000) 3.329 5.813 ( -0.570 0.000 0.000) 0.570 5.822 ( -0.784 0.000 0.000) 0.784 6.731 ( -4.139 0.000 0.000) 4.139 10.790 ( -4.736 0.000 0.000) 4.736 11.279 ( 17.390 0.000 0.000) 17.390 12.811 ( -20.029 0.000 0.000) 20.029 13.070 ( 31.698 0.000 0.000) 31.698 15.323 ( -9.977 0.000 0.000) 9.977 15.652 ( 4.032 0.000 0.000) 4.032 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 24.459 0.000 0.000) 24.459 1.151 ( 14.449 0.000 0.000) 14.449 2.090 ( 3.350 0.000 0.000) 3.350 2.114 ( 16.135 0.000 0.000) 16.135 2.280 ( -8.128 0.000 0.000) 8.128 2.440 ( 26.744 0.000 0.000) 26.744 2.850 ( -4.503 0.000 0.000) 4.503 3.433 ( -5.914 0.000 0.000) 5.914 3.689 ( 2.862 0.000 0.000) 2.862 3.950 ( 17.856 0.000 0.000) 17.856 4.276 ( 11.847 0.000 0.000) 11.847 4.713 ( 4.923 0.000 0.000) 4.923 4.858 ( -1.116 0.000 0.000) 1.116 5.678 ( -5.295 0.000 0.000) 5.295 5.751 ( -2.075 0.000 0.000) 2.075 5.812 ( -0.053 0.000 0.000) 0.053 5.925 ( 8.219 0.000 0.000) 8.219 6.653 ( -3.539 0.000 0.000) 3.539 10.733 ( -0.181 0.000 0.000) 0.181 11.689 ( 23.491 0.000 0.000) 23.491 12.457 ( -15.108 0.000 0.000) 15.108 13.720 ( 32.554 0.000 0.000) 32.554 15.078 ( -14.641 0.000 0.000) 14.641 15.712 ( 1.674 0.000 0.000) 1.674 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 14.015 0.000 0.000) 14.015 1.594 ( 25.491 0.000 0.000) 25.491 2.098 ( -2.281 0.000 0.000) 2.281 2.122 ( -7.465 0.000 0.000) 7.465 2.427 ( 14.934 0.000 0.000) 14.934 2.725 ( -8.191 0.000 0.000) 8.191 2.822 ( 11.834 0.000 0.000) 11.834 3.317 ( -5.771 0.000 0.000) 5.771 3.790 ( 6.584 0.000 0.000) 6.584 4.176 ( 4.189 0.000 0.000) 4.189 4.523 ( 13.369 0.000 0.000) 13.369 4.825 ( 6.291 0.000 0.000) 6.291 4.858 ( 1.240 0.000 0.000) 1.240 5.560 ( -6.552 0.000 0.000) 6.552 5.727 ( -0.217 0.000 0.000) 0.217 5.823 ( 1.170 0.000 0.000) 1.170 6.110 ( 10.081 0.000 0.000) 10.081 6.596 ( -2.250 0.000 0.000) 2.250 10.806 ( 7.787 0.000 0.000) 7.787 12.195 ( 27.170 0.000 0.000) 27.170 12.206 ( -10.848 0.000 0.000) 10.848 14.326 ( 27.961 0.000 0.000) 27.961 14.745 ( -18.935 0.000 0.000) 18.935 15.709 ( -2.072 0.000 0.000) 2.072 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 14.353 0.000 0.000) 14.353 1.982 ( -3.028 0.000 0.000) 3.028 2.022 ( -4.604 0.000 0.000) 4.604 2.100 ( 21.594 0.000 0.000) 21.594 2.528 ( -11.515 0.000 0.000) 11.515 2.697 ( 12.243 0.000 0.000) 12.243 2.929 ( -0.520 0.000 0.000) 0.520 3.202 ( -5.904 0.000 0.000) 5.904 3.910 ( 4.954 0.000 0.000) 4.954 4.167 ( -3.562 0.000 0.000) 3.562 4.766 ( 10.225 0.000 0.000) 10.225 4.904 ( 2.951 0.000 0.000) 2.951 4.960 ( 7.298 0.000 0.000) 7.298 5.421 ( -7.431 0.000 0.000) 7.431 5.743 ( 1.733 0.000 0.000) 1.733 5.846 ( 0.682 0.000 0.000) 0.682 6.305 ( 9.035 0.000 0.000) 9.035 6.560 ( -1.483 0.000 0.000) 1.483 11.039 ( 15.272 0.000 0.000) 15.272 11.992 ( -11.640 0.000 0.000) 11.640 12.751 ( 28.505 0.000 0.000) 28.505 14.331 ( -22.729 0.000 0.000) 22.729 14.818 ( 21.647 0.000 0.000) 21.647 15.625 ( -6.481 0.000 0.000) 6.481 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -1.156 0.000 0.000) 1.156 1.942 ( -2.886 0.000 0.000) 2.886 1.998 ( 14.381 0.000 0.000) 14.381 2.277 ( -13.552 0.000 0.000) 13.552 2.520 ( 18.701 0.000 0.000) 18.701 2.815 ( -10.655 0.000 0.000) 10.655 2.912 ( 9.422 0.000 0.000) 9.422 3.075 ( -7.167 0.000 0.000) 7.167 3.992 ( 3.856 0.000 0.000) 3.856 4.077 ( -4.744 0.000 0.000) 4.744 4.913 ( 4.527 0.000 0.000) 4.527 4.948 ( 0.765 0.000 0.000) 0.765 5.111 ( 7.838 0.000 0.000) 7.838 5.268 ( -7.876 0.000 0.000) 7.876 5.790 ( 2.738 0.000 0.000) 2.738 5.837 ( -1.653 0.000 0.000) 1.653 6.452 ( 5.500 0.000 0.000) 5.500 6.526 ( -2.327 0.000 0.000) 2.327 11.380 ( 18.136 0.000 0.000) 18.136 11.722 ( -15.691 0.000 0.000) 15.691 13.313 ( 27.890 0.000 0.000) 27.890 13.848 ( -25.819 0.000 0.000) 25.819 15.188 ( 15.805 0.000 0.000) 15.805 15.452 ( -10.958 0.000 0.000) 10.958 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 12.019 12.019 0.000) 16.997 0.821 ( 19.179 19.179 0.000) 27.123 1.182 ( 27.298 27.298 0.000) 38.605 1.505 ( -0.558 -0.558 0.000) 0.790 2.007 ( 11.629 11.629 0.000) 16.447 2.497 ( -6.568 -6.568 0.000) 9.288 3.062 ( 5.798 5.798 0.000) 8.199 3.200 ( 9.768 9.768 0.000) 13.814 3.566 ( -6.160 -6.160 0.000) 8.711 3.694 ( 1.549 1.549 0.000) 2.190 3.773 ( 6.053 6.053 0.000) 8.560 4.735 ( 6.781 6.781 0.000) 9.590 4.946 ( -2.218 -2.218 0.000) 3.137 5.730 ( 2.631 2.631 0.000) 3.720 5.776 ( -3.332 -3.332 0.000) 4.711 5.831 ( -1.890 -1.890 0.000) 2.673 5.860 ( 0.758 0.758 0.000) 1.072 6.777 ( -2.596 -2.596 0.000) 3.671 10.719 ( -6.102 -6.102 0.000) 8.630 11.045 ( 1.804 1.804 0.000) 2.552 12.867 ( 25.877 25.877 0.000) 36.595 13.041 ( -14.170 -14.170 0.000) 20.039 15.337 ( -9.378 -9.378 0.000) 13.263 15.683 ( 7.129 7.129 0.000) 10.083 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 19.217 8.158 0.000) 20.877 1.101 ( 11.337 20.390 0.000) 23.329 1.601 ( 9.750 -8.733 0.000) 13.089 1.851 ( 34.463 7.360 0.000) 35.240 2.232 ( 10.803 15.175 0.000) 18.627 2.353 ( -7.751 -6.869 0.000) 10.357 3.078 ( -1.606 14.265 0.000) 14.355 3.509 ( -0.363 -11.186 0.000) 11.191 3.538 ( 19.282 0.058 0.000) 19.282 3.634 ( -4.101 7.214 0.000) 8.298 4.015 ( 14.443 0.445 0.000) 14.450 4.814 ( 2.364 12.402 0.000) 12.626 4.900 ( -1.920 0.039 0.000) 1.921 5.700 ( -4.245 -4.875 0.000) 6.465 5.778 ( -2.406 -1.764 0.000) 2.984 5.814 ( 5.046 2.149 0.000) 5.484 5.862 ( -0.471 2.059 0.000) 2.113 6.712 ( -3.646 -1.854 0.000) 4.090 10.662 ( -1.395 -11.050 0.000) 11.138 11.148 ( 9.884 -7.267 0.000) 12.268 12.703 ( -18.101 -10.285 0.000) 20.819 13.449 ( 31.876 31.163 0.000) 44.579 15.120 ( -12.672 -15.537 0.000) 20.049 15.813 ( 5.628 11.192 0.000) 12.527 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 23.083 5.376 0.000) 23.701 1.307 ( 10.008 12.658 0.000) 16.136 1.830 ( 11.759 -9.232 0.000) 14.950 2.194 ( -8.219 -7.132 0.000) 10.882 2.415 ( 10.740 12.951 0.000) 16.825 2.469 ( 23.336 4.925 0.000) 23.850 3.019 ( -4.334 14.821 0.000) 15.442 3.508 ( -6.447 6.584 0.000) 9.215 3.545 ( 4.238 -11.149 0.000) 11.927 3.932 ( 16.955 -1.844 0.000) 17.055 4.290 ( 13.062 1.860 0.000) 13.194 4.859 ( 2.302 8.553 0.000) 8.857 4.880 ( 0.243 5.034 0.000) 5.040 5.610 ( -4.766 -5.433 0.000) 7.227 5.727 ( -2.101 -2.403 0.000) 3.192 5.846 ( -0.901 2.015 0.000) 2.207 5.949 ( 8.114 2.530 0.000) 8.499 6.645 ( -2.900 -0.683 0.000) 2.979 10.655 ( 1.372 -7.923 0.000) 8.041 11.442 ( 19.157 -18.514 0.000) 26.641 12.374 ( -14.479 -8.052 0.000) 16.567 14.089 ( 31.650 31.279 0.000) 44.498 14.830 ( -16.646 -20.357 0.000) 26.296 15.899 ( 2.905 14.245 0.000) 14.538 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 10.188 5.653 0.000) 11.651 1.616 ( 23.739 2.283 0.000) 23.848 2.014 ( 6.078 -3.000 0.000) 6.778 2.036 ( -7.358 -6.639 0.000) 9.910 2.584 ( 8.611 11.463 0.000) 14.337 2.837 ( 11.989 1.852 0.000) 12.131 2.903 ( -7.403 15.342 0.000) 17.035 3.380 ( -6.341 5.750 0.000) 8.559 3.674 ( 8.136 -9.690 0.000) 12.652 4.152 ( 4.683 -2.375 0.000) 5.251 4.551 ( 13.346 3.027 0.000) 13.685 4.882 ( 1.200 2.617 0.000) 2.879 4.939 ( 4.488 9.280 0.000) 10.308 5.508 ( -5.605 -4.562 0.000) 7.227 5.706 ( 0.083 -2.125 0.000) 2.126 5.838 ( 0.266 0.793 0.000) 0.836 6.128 ( 9.660 1.952 0.000) 9.855 6.599 ( -1.800 0.448 0.000) 1.855 10.743 ( 7.961 -6.366 0.000) 10.193 11.882 ( 24.719 -25.752 0.000) 35.696 12.126 ( -11.129 -7.984 0.000) 13.696 14.460 ( -20.684 -24.220 0.000) 31.850 14.675 ( 26.892 29.793 0.000) 40.134 15.922 ( -0.720 16.982 0.000) 16.997 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 7.787 -1.920 0.000) 8.020 1.899 ( -4.481 -8.190 0.000) 9.336 2.071 ( 19.341 1.021 0.000) 19.368 2.090 ( 3.123 7.016 0.000) 7.680 2.739 ( -8.204 17.006 0.000) 18.881 2.765 ( 9.185 6.056 0.000) 11.002 2.958 ( 0.899 3.117 0.000) 3.244 3.256 ( -6.320 4.954 0.000) 8.030 3.831 ( 6.997 -7.073 0.000) 9.949 4.152 ( -3.349 -1.638 0.000) 3.728 4.791 ( 10.122 2.790 0.000) 10.499 4.921 ( 2.589 2.568 0.000) 3.647 5.038 ( 5.216 6.017 0.000) 7.963 5.387 ( -6.489 -3.054 0.000) 7.172 5.731 ( 2.258 -1.312 0.000) 2.611 5.850 ( 0.436 -0.062 0.000) 0.441 6.314 ( 8.651 1.117 0.000) 8.723 6.568 ( -1.454 0.946 0.000) 1.735 10.971 ( 14.698 -6.806 0.000) 16.197 11.904 ( -11.972 -8.767 0.000) 14.838 12.403 ( 27.413 -29.623 0.000) 40.361 14.013 ( -24.276 -27.440 0.000) 36.637 15.146 ( 20.507 27.855 0.000) 34.590 15.867 ( -4.900 19.864 0.000) 20.459 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 2.273 -6.960 0.000) 7.322 1.828 ( -2.350 -7.056 0.000) 7.437 2.195 ( 7.491 10.994 0.000) 13.303 2.310 ( 0.409 2.261 0.000) 2.298 2.676 ( 5.606 14.120 0.000) 15.192 2.845 ( -6.176 4.038 0.000) 7.379 2.978 ( 6.564 5.740 0.000) 8.719 3.124 ( -7.098 4.590 0.000) 8.453 3.951 ( 5.491 -3.992 0.000) 6.789 4.059 ( -5.394 -2.021 0.000) 5.760 4.936 ( 4.383 2.659 0.000) 5.126 4.966 ( 1.092 2.335 0.000) 2.578 5.141 ( 5.357 2.291 0.000) 5.826 5.257 ( -6.378 -1.061 0.000) 6.465 5.787 ( 3.129 -0.441 0.000) 3.160 5.839 ( -1.715 -0.155 0.000) 1.722 6.456 ( 5.431 0.662 0.000) 5.471 6.532 ( -2.491 0.784 0.000) 2.612 11.299 ( 17.483 -8.088 0.000) 19.263 11.632 ( -15.503 -8.963 0.000) 17.908 12.956 ( 28.008 -30.824 0.000) 41.648 13.503 ( -26.876 -29.856 0.000) 40.170 15.491 ( 14.456 25.570 0.000) 29.373 15.726 ( -9.373 22.847 0.000) 24.695 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 15.426 15.426 0.000) 21.816 1.398 ( 5.847 5.847 0.000) 8.269 1.594 ( 9.368 9.368 0.000) 13.248 2.131 ( 20.703 20.703 0.000) 29.278 2.201 ( -8.133 -8.133 0.000) 11.502 2.501 ( 11.732 11.732 0.000) 16.592 3.344 ( 7.533 7.533 0.000) 10.653 3.354 ( -3.920 -3.920 0.000) 5.544 3.595 ( 9.111 9.111 0.000) 12.884 3.720 ( -0.442 -0.442 0.000) 0.625 4.115 ( 10.828 10.828 0.000) 15.314 4.902 ( 0.428 0.428 0.000) 0.605 5.004 ( 6.241 6.241 0.000) 8.826 5.596 ( -5.396 -5.396 0.000) 7.631 5.721 ( -3.420 -3.420 0.000) 4.836 5.883 ( -0.085 -0.085 0.000) 0.120 5.896 ( 5.647 5.647 0.000) 7.986 6.669 ( -2.164 -2.164 0.000) 3.060 10.477 ( -5.634 -5.634 0.000) 7.968 11.073 ( -0.370 -0.370 0.000) 0.523 12.444 ( -14.635 -14.635 0.000) 20.697 14.117 ( 34.262 34.262 0.000) 48.454 14.775 ( -18.985 -18.985 0.000) 26.850 16.022 ( 9.482 9.482 0.000) 13.409 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 19.080 10.756 0.000) 21.903 1.479 ( 4.379 3.156 0.000) 5.398 1.830 ( 12.686 8.616 0.000) 15.335 2.042 ( -7.543 -7.482 0.000) 10.624 2.574 ( 21.100 10.293 0.000) 23.477 2.694 ( 7.857 11.371 0.000) 13.821 3.349 ( 3.276 -7.555 0.000) 8.235 3.352 ( -3.683 16.756 0.000) 17.156 3.633 ( -5.842 4.407 0.000) 7.318 3.884 ( 14.334 -2.515 0.000) 14.553 4.380 ( 14.242 7.837 0.000) 16.256 4.919 ( 1.381 2.965 0.000) 3.271 5.085 ( 2.615 9.001 0.000) 9.373 5.493 ( -4.758 -5.916 0.000) 7.592 5.660 ( -2.288 -4.175 0.000) 4.760 5.862 ( -1.770 -0.686 0.000) 1.898 6.030 ( 7.748 5.639 0.000) 9.583 6.635 ( -1.135 -0.050 0.000) 1.136 10.448 ( 2.287 -11.080 0.000) 11.313 11.140 ( 7.488 -10.561 0.000) 12.946 12.158 ( -13.787 -13.154 0.000) 19.055 14.369 ( -22.004 -25.318 0.000) 33.544 14.770 ( 30.912 34.779 0.000) 46.531 16.180 ( 6.368 13.355 0.000) 14.795 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 5.112 1.688 0.000) 5.383 1.668 ( 14.182 1.564 0.000) 14.268 1.937 ( -0.385 -1.248 0.000) 1.306 2.073 ( 11.206 7.368 0.000) 13.412 2.805 ( 5.087 10.579 0.000) 11.739 2.916 ( 11.617 6.506 0.000) 13.315 3.243 ( -6.859 17.305 0.000) 18.615 3.478 ( 9.168 -9.013 0.000) 12.857 3.506 ( -6.586 6.004 0.000) 8.912 4.084 ( 5.006 -4.365 0.000) 6.642 4.655 ( 13.209 7.604 0.000) 15.242 4.957 ( 2.373 4.798 0.000) 5.352 5.124 ( 1.595 8.463 0.000) 8.612 5.406 ( -4.232 -5.134 0.000) 6.653 5.643 ( 0.750 -4.194 0.000) 4.260 5.830 ( -0.967 -1.858 0.000) 2.094 6.195 ( 8.635 4.887 0.000) 9.922 6.620 ( -0.583 1.788 0.000) 1.880 10.555 ( 8.298 -12.242 0.000) 14.789 11.376 ( 16.077 -22.429 0.000) 27.596 11.901 ( -12.339 -14.280 0.000) 18.873 13.902 ( -25.075 -30.709 0.000) 39.647 15.326 ( 24.932 33.338 0.000) 41.630 16.271 ( 2.726 17.130 0.000) 17.345 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 3.205 -0.334 0.000) 3.222 1.738 ( -1.941 -7.025 0.000) 7.289 2.140 ( 14.923 5.585 0.000) 15.934 2.259 ( 7.596 8.468 0.000) 11.375 2.909 ( 5.646 8.026 0.000) 9.813 3.059 ( 3.464 7.072 0.000) 7.875 3.099 ( -7.047 17.752 0.000) 19.100 3.374 ( -6.766 6.365 0.000) 9.290 3.672 ( 9.512 -8.135 0.000) 12.517 4.093 ( -3.169 -4.355 0.000) 5.386 4.888 ( 9.862 7.043 0.000) 12.119 5.008 ( 2.674 5.985 0.000) 6.555 5.155 ( 1.486 5.316 0.000) 5.520 5.318 ( -4.667 -3.377 0.000) 5.760 5.687 ( 3.373 -3.212 0.000) 4.658 5.825 ( 0.085 -2.668 0.000) 2.669 6.360 ( 7.698 3.713 0.000) 8.547 6.604 ( -1.178 2.750 0.000) 2.992 10.772 ( 13.333 -13.154 0.000) 18.730 11.653 ( -13.000 -16.103 0.000) 20.696 11.765 ( 22.789 -31.732 0.000) 39.068 13.378 ( -27.584 -34.799 0.000) 44.406 15.753 ( 18.008 30.951 0.000) 35.808 16.286 ( -1.337 20.930 0.000) 20.973 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 0.660 -2.140 0.000) 2.239 1.708 ( -0.749 -4.305 0.000) 4.370 2.366 ( 6.200 3.662 0.000) 7.201 2.377 ( 3.883 7.042 0.000) 8.042 2.992 ( 0.941 9.920 0.000) 9.964 2.999 ( -2.211 16.688 0.000) 16.834 3.113 ( 4.488 7.737 0.000) 8.944 3.237 ( -6.971 6.410 0.000) 9.470 3.845 ( 7.991 -6.359 0.000) 10.213 3.991 ( -6.598 -4.875 0.000) 8.204 5.031 ( 4.301 6.966 0.000) 8.187 5.054 ( 1.473 6.531 0.000) 6.695 5.181 ( 1.350 1.671 0.000) 2.149 5.230 ( -3.796 -1.431 0.000) 4.057 5.761 ( 3.614 -2.516 0.000) 4.404 5.814 ( -1.568 -2.630 0.000) 3.062 6.490 ( 5.203 2.976 0.000) 5.994 6.567 ( -2.714 2.900 0.000) 3.972 11.066 ( 15.780 -15.112 0.000) 21.849 11.376 ( -15.011 -16.545 0.000) 22.339 12.263 ( 26.978 -36.443 0.000) 45.342 12.818 ( -28.518 -37.048 0.000) 46.753 16.044 ( 11.478 28.030 0.000) 30.289 16.215 ( -5.955 24.647 0.000) 25.356 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 10.600 10.600 0.000) 14.990 1.538 ( 3.984 3.984 0.000) 5.635 1.930 ( -2.223 -2.223 0.000) 3.144 2.026 ( 9.935 9.935 0.000) 14.050 2.843 ( 14.429 14.429 0.000) 20.405 2.886 ( 8.605 8.605 0.000) 12.169 3.261 ( -1.061 -1.061 0.000) 1.500 3.584 ( 3.640 3.640 0.000) 5.147 3.655 ( -1.812 -1.812 0.000) 2.563 3.886 ( 4.581 4.581 0.000) 6.479 4.592 ( 12.538 12.538 0.000) 17.731 4.986 ( 3.773 3.773 0.000) 5.336 5.218 ( 4.604 4.604 0.000) 6.511 5.389 ( -4.303 -4.303 0.000) 6.085 5.577 ( -3.613 -3.613 0.000) 5.109 5.822 ( -2.893 -2.893 0.000) 4.091 6.163 ( 7.454 7.454 0.000) 10.542 6.646 ( 1.008 1.008 0.000) 1.426 10.288 ( -4.007 -4.007 0.000) 5.667 11.013 ( -2.682 -2.682 0.000) 3.792 11.875 ( -14.904 -14.904 0.000) 21.077 13.840 ( -27.834 -27.834 0.000) 39.363 15.418 ( 29.929 29.929 0.000) 42.326 16.415 ( 10.186 10.186 0.000) 14.406 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 4.518 3.899 0.000) 5.968 1.641 ( 0.424 -2.887 0.000) 2.918 2.032 ( 11.583 9.418 0.000) 14.928 2.225 ( 10.012 7.493 0.000) 12.505 2.988 ( 3.702 7.424 0.000) 8.296 3.104 ( 8.749 11.943 0.000) 14.805 3.334 ( 8.632 -5.332 0.000) 10.146 3.527 ( -6.244 9.690 0.000) 11.527 3.593 ( -4.393 2.502 0.000) 5.055 3.995 ( 3.459 -3.872 0.000) 5.192 4.841 ( 11.979 10.494 0.000) 15.926 5.067 ( 4.251 6.105 0.000) 7.439 5.267 ( 0.272 6.213 0.000) 6.219 5.325 ( -2.371 -2.513 0.000) 3.455 5.545 ( 0.937 -5.446 0.000) 5.526 5.768 ( -2.096 -4.079 0.000) 4.586 6.315 ( 7.656 6.872 0.000) 10.288 6.667 ( 0.865 2.699 0.000) 2.834 10.301 ( 5.055 -11.731 0.000) 12.774 11.032 ( 4.757 -12.561 0.000) 13.431 11.578 ( -14.934 -17.802 0.000) 23.236 13.269 ( -29.618 -32.670 0.000) 44.097 15.943 ( 22.886 28.185 0.000) 36.306 16.581 ( 6.466 13.886 0.000) 15.317 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 0.619 -2.386 0.000) 2.465 1.698 ( 2.188 3.707 0.000) 4.304 2.282 ( 11.856 8.382 0.000) 14.519 2.401 ( 7.084 6.233 0.000) 9.435 3.058 ( 4.196 6.368 0.000) 7.626 3.226 ( 4.327 8.490 0.000) 9.529 3.392 ( -6.772 10.513 0.000) 12.505 3.488 ( -5.887 4.854 0.000) 7.630 3.534 ( 10.005 -4.948 0.000) 11.162 3.991 ( -3.526 -5.435 0.000) 6.479 5.051 ( 8.816 8.207 0.000) 12.045 5.146 ( 3.395 7.530 0.000) 8.260 5.250 ( -1.137 4.712 0.000) 4.848 5.280 ( -2.393 0.540 0.000) 2.453 5.604 ( 4.219 -4.937 0.000) 6.494 5.747 ( -0.298 -4.906 0.000) 4.915 6.459 ( 6.630 5.883 0.000) 8.864 6.672 ( -0.504 3.779 0.000) 3.813 10.468 ( 11.109 -16.574 0.000) 19.953 11.212 ( 13.676 -23.356 0.000) 27.065 11.284 ( -14.664 -20.507 0.000) 25.211 12.673 ( -30.235 -35.651 0.000) 46.745 16.323 ( 15.426 25.932 0.000) 30.173 16.669 ( 2.288 17.366 0.000) 17.516 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 2.143 0.773 0.000) 2.279 1.708 ( -1.027 2.919 0.000) 3.094 2.460 ( 5.450 5.706 0.000) 7.890 2.492 ( 1.857 5.331 0.000) 5.645 3.161 ( 5.731 5.838 0.000) 8.181 3.271 ( -5.507 8.725 0.000) 10.317 3.293 ( 3.004 9.457 0.000) 9.922 3.373 ( -5.289 7.664 0.000) 9.312 3.718 ( 8.710 -5.699 0.000) 10.409 3.879 ( -7.243 -5.846 0.000) 9.307 5.180 ( 3.996 4.231 0.000) 5.819 5.192 ( 1.393 4.275 0.000) 4.496 5.235 ( -1.771 5.577 0.000) 5.851 5.236 ( -0.668 6.782 0.000) 6.815 5.686 ( 3.616 -4.698 0.000) 5.928 5.736 ( -1.301 -4.945 0.000) 5.113 6.572 ( 4.678 4.999 0.000) 6.846 6.643 ( -2.473 4.419 0.000) 5.064 10.717 ( 13.602 -19.398 0.000) 23.692 10.996 ( -14.366 -21.082 0.000) 25.512 11.575 ( 22.571 -31.990 0.000) 39.151 12.086 ( -28.332 -35.861 0.000) 45.703 16.559 ( 8.508 23.385 0.000) 24.884 16.667 ( -2.606 20.544 0.000) 20.709 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.068 0.068 0.000) 0.096 1.718 ( 4.645 4.645 0.000) 6.570 2.249 ( 11.489 11.489 0.000) 16.247 2.380 ( 8.183 8.183 0.000) 11.572 3.108 ( 4.513 4.513 0.000) 6.382 3.241 ( -0.282 -0.282 0.000) 0.399 3.365 ( 10.088 10.088 0.000) 14.267 3.590 ( -3.269 -3.269 0.000) 4.623 3.605 ( -0.548 -0.548 0.000) 0.775 3.951 ( -1.258 -1.258 0.000) 1.780 5.038 ( 8.572 8.572 0.000) 12.123 5.193 ( 6.386 6.386 0.000) 9.031 5.318 ( 1.700 1.700 0.000) 2.404 5.374 ( 3.285 3.285 0.000) 4.646 5.446 ( -2.806 -2.806 0.000) 3.968 5.689 ( -3.342 -3.342 0.000) 4.726 6.454 ( 6.847 6.847 0.000) 9.683 6.717 ( 2.096 2.096 0.000) 2.965 10.143 ( -3.449 -3.449 0.000) 4.877 10.859 ( -5.096 -5.096 0.000) 7.207 11.215 ( -18.302 -18.302 0.000) 25.883 12.618 ( -32.764 -32.764 0.000) 46.336 16.431 ( 20.842 20.842 0.000) 29.475 16.817 ( 9.826 9.826 0.000) 13.896 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 3.691 2.882 0.000) 4.683 1.792 ( 2.375 5.207 0.000) 5.723 2.458 ( 9.015 9.000 0.000) 12.739 2.531 ( 6.265 7.210 0.000) 9.552 3.161 ( 2.115 4.283 0.000) 4.777 3.291 ( 4.933 -2.359 0.000) 5.468 3.473 ( -7.163 -1.753 0.000) 7.375 3.541 ( 7.187 5.403 0.000) 8.992 3.570 ( -2.734 2.827 0.000) 3.933 3.899 ( -4.413 -3.754 0.000) 5.793 5.165 ( 4.180 3.459 0.000) 5.425 5.287 ( 0.468 5.959 0.000) 5.977 5.356 ( 1.238 6.119 0.000) 6.243 5.372 ( 2.998 7.782 0.000) 8.340 5.506 ( 4.911 -4.240 0.000) 6.488 5.649 ( -0.749 -4.465 0.000) 4.527 6.579 ( 5.634 5.924 0.000) 8.175 6.742 ( 0.379 3.096 0.000) 3.119 10.168 ( 5.559 -12.267 0.000) 13.468 10.837 ( 3.377 -14.791 0.000) 15.172 10.868 ( -16.367 -20.713 0.000) 26.399 11.983 ( -30.815 -33.525 0.000) 45.535 16.768 ( 13.248 18.866 0.000) 23.053 16.968 ( 5.239 12.641 0.000) 13.684 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 4.466 5.230 0.000) 6.877 1.800 ( -1.658 5.842 0.000) 6.073 2.588 ( 3.784 7.008 0.000) 7.965 2.609 ( 1.496 6.668 0.000) 6.834 3.228 ( 4.559 1.129 0.000) 4.697 3.336 ( -6.279 -0.942 0.000) 6.349 3.401 ( 5.679 0.173 0.000) 5.682 3.501 ( -4.238 3.519 0.000) 5.509 3.664 ( 5.800 1.083 0.000) 5.900 3.786 ( -6.398 -2.946 0.000) 7.044 5.216 ( 1.603 1.890 0.000) 2.479 5.249 ( -2.056 2.785 0.000) 3.462 5.413 ( 2.031 9.172 0.000) 9.394 5.418 ( 1.345 9.687 0.000) 9.780 5.593 ( 3.512 -4.119 0.000) 5.413 5.638 ( -1.042 -4.354 0.000) 4.477 6.674 ( 3.828 4.927 0.000) 6.239 6.729 ( -1.738 3.998 0.000) 4.359 10.335 ( 10.571 -17.940 0.000) 20.823 10.573 ( -13.368 -20.650 0.000) 24.599 11.014 ( 14.865 -24.326 0.000) 28.508 11.419 ( -25.245 -30.988 0.000) 39.969 16.960 ( 6.203 16.955 0.000) 18.054 17.020 ( -0.039 14.957 0.000) 14.957 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 6.024 6.024 0.000) 8.520 1.884 ( 3.598 3.598 0.000) 5.089 2.622 ( 7.129 7.129 0.000) 10.082 2.675 ( 6.474 6.474 0.000) 9.155 3.218 ( -1.012 -1.012 0.000) 1.431 3.251 ( 2.705 2.705 0.000) 3.825 3.381 ( -6.153 -6.153 0.000) 8.701 3.583 ( -1.702 -1.702 0.000) 2.407 3.649 ( 4.468 4.468 0.000) 6.319 3.826 ( -3.766 -3.766 0.000) 5.327 5.219 ( 2.243 2.243 0.000) 3.171 5.337 ( -1.357 -1.357 0.000) 1.919 5.481 ( 2.122 2.122 0.000) 3.002 5.485 ( 6.387 6.387 0.000) 9.032 5.521 ( 6.102 6.102 0.000) 8.630 5.585 ( -1.735 -1.735 0.000) 2.454 6.685 ( 4.602 4.602 0.000) 6.509 6.787 ( 1.339 1.339 0.000) 1.894 10.016 ( -2.798 -2.798 0.000) 3.957 10.490 ( -16.835 -16.835 0.000) 23.809 10.626 ( -6.161 -6.161 0.000) 8.713 11.361 ( -28.651 -28.651 0.000) 40.519 17.070 ( 11.553 11.553 0.000) 16.338 17.167 ( 7.399 7.399 0.000) 10.464 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 5.041 6.618 0.000) 8.319 1.917 ( -0.571 5.395 0.000) 5.426 2.729 ( 3.429 6.937 0.000) 7.738 2.754 ( 1.131 7.470 0.000) 7.556 3.211 ( 1.259 -2.372 0.000) 2.686 3.269 ( -4.546 -4.794 0.000) 6.607 3.353 ( 6.911 -3.119 0.000) 7.582 3.498 ( -6.593 -3.401 0.000) 7.418 3.715 ( 2.442 2.655 0.000) 3.607 3.761 ( -2.595 -0.115 0.000) 2.598 5.256 ( 1.620 1.738 0.000) 2.376 5.292 ( -2.204 1.094 0.000) 2.461 5.531 ( 2.000 -0.098 0.000) 2.002 5.555 ( -0.667 0.644 0.000) 0.927 5.588 ( 3.460 6.312 0.000) 7.198 5.609 ( 1.466 4.605 0.000) 4.833 6.758 ( 2.771 3.491 0.000) 4.457 6.793 ( -0.739 2.379 0.000) 2.491 10.048 ( 5.428 -10.314 0.000) 11.655 10.213 ( -11.094 -14.946 0.000) 18.613 10.617 ( 6.007 -15.367 0.000) 16.499 10.874 ( -19.521 -23.425 0.000) 30.493 17.230 ( 4.638 10.212 0.000) 11.216 17.258 ( 1.672 8.947 0.000) 9.102 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 3.794 3.794 0.000) 5.366 1.992 ( 1.566 1.566 0.000) 2.215 2.847 ( 4.405 4.405 0.000) 6.230 2.869 ( 2.894 2.894 0.000) 4.093 3.168 ( -1.144 -1.144 0.000) 1.618 3.185 ( -2.922 -2.922 0.000) 4.133 3.322 ( 0.865 0.865 0.000) 1.224 3.397 ( -5.728 -5.728 0.000) 8.100 3.752 ( 1.105 1.105 0.000) 1.563 3.762 ( -0.035 -0.035 0.000) 0.049 5.280 ( 0.812 0.812 0.000) 1.149 5.294 ( -0.571 -0.571 0.000) 0.807 5.539 ( 0.729 0.729 0.000) 1.031 5.548 ( -0.296 -0.296 0.000) 0.419 5.688 ( 2.943 2.943 0.000) 4.161 5.694 ( 2.298 2.298 0.000) 3.250 6.809 ( 1.599 1.599 0.000) 2.262 6.821 ( 0.400 0.400 0.000) 0.566 9.937 ( -1.040 -1.040 0.000) 1.470 9.996 ( -6.882 -6.882 0.000) 9.733 10.428 ( -3.009 -3.009 0.000) 4.255 10.516 ( -11.858 -11.858 0.000) 16.769 17.366 ( 3.610 3.610 0.000) 5.105 17.374 ( 2.761 2.761 0.000) 3.905 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 0.000 0.000 17.094) 17.094 0.339 ( -0.000 0.000 17.094) 17.094 0.736 ( 0.000 -0.000 37.687) 37.687 1.461 ( 0.000 0.000 -6.043) 6.043 1.461 ( 0.000 0.000 -6.043) 6.043 2.958 ( 0.000 -0.000 -12.556) 12.556 2.992 ( -0.000 0.000 5.126) 5.126 2.992 ( 0.000 0.000 5.126) 5.126 3.620 ( 0.000 0.000 -3.189) 3.189 3.620 ( 0.000 0.000 -3.189) 3.189 3.734 ( 0.000 0.000 0.530) 0.530 4.568 ( 0.000 0.000 0.277) 0.277 4.568 ( 0.000 0.000 0.277) 0.277 5.023 ( -0.000 0.000 1.411) 1.411 5.842 ( -0.000 0.000 -0.173) 0.173 5.842 ( 0.000 0.000 -0.173) 0.173 5.871 ( -0.000 0.000 0.362) 0.362 7.394 ( 0.000 0.000 0.118) 0.118 10.921 ( -0.000 0.000 -1.400) 1.400 10.942 ( -0.000 -0.000 2.161) 2.161 10.942 ( 0.000 0.000 2.161) 2.161 15.521 ( -0.000 0.000 -0.143) 0.143 15.521 ( -0.000 0.000 -0.143) 0.143 16.187 ( -0.000 0.000 1.134) 1.134 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 17.996 0.000 11.262) 21.229 0.621 ( 9.800 0.000 20.882) 23.068 1.064 ( 34.136 0.000 14.718) 37.174 1.532 ( 7.288 0.000 -6.334) 9.656 1.662 ( 12.144 0.000 -11.465) 16.701 2.583 ( -11.842 0.000 -2.071) 12.022 2.984 ( -0.882 0.000 4.817) 4.897 3.251 ( 14.737 0.000 7.463) 16.519 3.594 ( -2.496 0.000 -2.856) 3.793 3.693 ( -0.018 0.000 -1.664) 1.664 3.748 ( 9.647 0.000 -1.414) 9.750 4.584 ( 1.650 0.000 0.252) 1.669 4.947 ( -1.211 0.000 -3.257) 3.475 5.212 ( 23.389 0.000 -25.467) 34.577 5.823 ( -1.917 0.000 -0.165) 1.924 5.851 ( 0.244 0.000 0.210) 0.322 5.854 ( -1.389 0.000 0.439) 1.456 7.067 ( -15.904 0.000 12.602) 20.292 10.879 ( -3.621 0.000 -0.714) 3.690 11.032 ( 8.965 0.000 1.865) 9.157 11.882 ( 54.743 0.000 -21.540) 58.829 14.386 ( -81.707 0.000 57.058) 99.657 15.471 ( -5.061 0.000 -0.145) 5.063 15.599 ( 1.840 0.000 3.174) 3.669 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 13.684 0.000 16.710) 21.598 0.924 ( 15.749 0.000 8.016) 17.672 1.748 ( 14.048 0.000 -6.266) 15.382 1.763 ( 29.753 0.000 -3.230) 29.928 1.897 ( 14.006 0.000 -4.784) 14.800 2.421 ( -5.935 0.000 -2.207) 6.332 2.952 ( -2.468 0.000 3.905) 4.619 3.525 ( -4.398 0.000 -1.914) 4.796 3.591 ( 15.896 0.000 3.940) 16.377 3.687 ( 3.155 0.000 1.165) 3.363 4.016 ( 14.929 0.000 -0.358) 14.933 4.633 ( 3.305 0.000 0.192) 3.311 4.890 ( -2.711 0.000 -0.955) 2.875 5.549 ( 13.003 0.000 -17.137) 21.512 5.766 ( -3.710 0.000 -0.143) 3.713 5.809 ( -2.660 0.000 0.674) 2.744 5.854 ( -0.021 0.000 0.457) 0.457 6.841 ( -8.468 0.000 8.081) 11.705 10.796 ( -4.035 0.000 0.501) 4.065 11.291 ( 16.911 0.000 1.104) 16.947 12.729 ( 24.210 0.000 -4.005) 24.539 13.330 ( -23.240 0.000 19.745) 30.495 15.321 ( -10.002 0.000 -0.169) 10.004 15.657 ( 3.033 0.000 0.308) 3.048 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 19.872 0.000 7.535) 21.252 1.207 ( 13.223 0.000 5.460) 14.306 1.982 ( 2.686 0.000 -9.570) 9.940 2.061 ( 16.737 0.000 -5.148) 17.510 2.289 ( 1.306 0.000 0.258) 1.332 2.427 ( 18.811 0.000 -1.473) 18.869 2.878 ( -5.211 0.000 2.554) 5.804 3.427 ( -5.255 0.000 -0.617) 5.291 3.683 ( 3.151 0.000 -0.361) 3.172 3.982 ( 15.495 0.000 2.653) 15.720 4.301 ( 13.738 0.000 2.355) 13.939 4.715 ( 4.895 0.000 0.132) 4.897 4.859 ( -0.401 0.000 0.024) 0.402 5.677 ( -5.273 0.000 -0.108) 5.274 5.749 ( 1.343 0.000 -2.508) 2.845 5.765 ( 2.660 0.000 -2.838) 3.890 5.887 ( 5.651 0.000 -2.384) 6.133 6.704 ( -5.473 0.000 4.418) 7.034 10.748 ( -0.004 0.000 1.312) 1.312 11.691 ( 23.015 0.000 0.181) 23.016 12.527 ( -20.287 0.000 6.671) 21.356 13.681 ( 32.723 0.000 -3.805) 32.943 15.076 ( -14.709 0.000 -0.255) 14.711 15.702 ( 1.240 0.000 -0.919) 1.544 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 13.080 0.000 3.326) 13.496 1.593 ( 21.774 0.000 0.125) 21.774 1.979 ( -1.450 0.000 -6.742) 6.896 2.233 ( -4.120 0.000 6.074) 7.340 2.384 ( 15.303 0.000 -3.934) 15.801 2.742 ( -8.466 0.000 1.399) 8.580 2.754 ( 10.587 0.000 -6.583) 12.467 3.321 ( -5.433 0.000 0.395) 5.447 3.781 ( 6.138 0.000 -0.707) 6.178 4.175 ( 3.725 0.000 -0.080) 3.725 4.576 ( 13.780 0.000 4.677) 14.552 4.826 ( 6.277 0.000 0.093) 6.277 4.875 ( 2.019 0.000 1.495) 2.512 5.559 ( -6.526 0.000 -0.063) 6.527 5.723 ( -0.595 0.000 -0.311) 0.672 5.813 ( 1.288 0.000 -0.899) 1.571 6.080 ( 11.326 0.000 -2.891) 11.689 6.620 ( -3.192 0.000 2.221) 3.889 10.817 ( 7.179 0.000 0.937) 7.239 12.189 ( 26.836 0.000 -0.596) 26.843 12.197 ( -13.593 0.000 -0.972) 13.627 14.297 ( 28.505 0.000 -2.668) 28.630 14.740 ( -19.056 0.000 -0.433) 19.061 15.696 ( -2.083 0.000 -1.264) 2.437 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 13.707 0.000 1.797) 13.824 1.891 ( 2.597 0.000 -4.659) 5.333 2.059 ( 9.545 0.000 -1.519) 9.666 2.156 ( 2.320 0.000 6.752) 7.139 2.523 ( -10.143 0.000 -0.533) 10.157 2.682 ( 11.335 0.000 -1.406) 11.422 2.847 ( -0.727 0.000 -7.949) 7.982 3.208 ( -6.053 0.000 0.548) 6.078 3.897 ( 5.094 0.000 -1.081) 5.208 4.166 ( -3.428 0.000 -0.156) 3.432 4.816 ( 9.819 0.000 4.395) 10.757 4.931 ( 3.258 0.000 2.676) 4.217 4.961 ( 7.290 0.000 0.073) 7.290 5.420 ( -7.407 0.000 -0.015) 7.407 5.733 ( 1.503 0.000 -0.950) 1.778 5.833 ( 0.503 0.000 -1.226) 1.325 6.293 ( 9.570 0.000 -1.219) 9.647 6.570 ( -2.002 0.000 0.968) 2.224 11.031 ( 14.044 0.000 -0.805) 14.067 11.947 ( -12.557 0.000 -4.289) 13.269 12.740 ( 28.367 0.000 -1.041) 28.386 14.323 ( -22.881 0.000 -0.695) 22.892 14.799 ( 22.094 0.000 -1.771) 22.165 15.613 ( -6.316 0.000 -1.081) 6.407 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 2.454 0.000 1.069) 2.677 1.999 ( -5.171 0.000 4.487) 6.847 2.007 ( 13.978 0.000 0.799) 14.001 2.279 ( -13.330 0.000 0.219) 13.332 2.469 ( 16.846 0.000 -4.894) 17.542 2.739 ( -9.885 0.000 -7.461) 12.384 2.901 ( 9.940 0.000 -0.985) 9.988 3.074 ( -7.618 0.000 -0.047) 7.618 3.986 ( 4.283 0.000 -0.530) 4.316 4.077 ( -4.888 0.000 -0.095) 4.889 4.954 ( 4.021 0.000 3.672) 5.445 4.980 ( 1.045 0.000 3.082) 3.254 5.112 ( 7.827 0.000 0.055) 7.827 5.268 ( -7.858 0.000 0.026) 7.858 5.776 ( 2.616 0.000 -1.307) 2.924 5.822 ( -1.629 0.000 -1.435) 2.171 6.446 ( 5.816 0.000 -0.469) 5.834 6.528 ( -2.707 0.000 0.153) 2.711 11.347 ( 16.956 0.000 -3.149) 17.246 11.673 ( -15.317 0.000 -4.708) 16.024 13.301 ( 27.921 0.000 -1.134) 27.944 13.837 ( -25.949 0.000 -0.971) 25.967 15.176 ( 16.072 0.000 -1.107) 16.110 15.443 ( -10.935 0.000 -0.882) 10.970 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 5.768 5.768 18.653) 20.359 0.857 ( 17.060 17.060 3.426) 24.369 1.309 ( 23.835 23.835 12.989) 36.123 1.456 ( -0.041 -0.041 -4.631) 4.631 1.872 ( 12.561 12.561 -12.007) 21.441 2.483 ( -6.391 -6.391 -2.120) 9.283 3.110 ( 5.543 5.543 4.666) 9.123 3.287 ( 8.012 8.012 6.872) 13.252 3.574 ( -5.717 -5.717 0.526) 8.102 3.678 ( 2.218 2.218 -1.663) 3.550 3.754 ( 6.191 6.191 -1.705) 8.920 4.733 ( 6.657 6.657 -0.212) 9.416 4.930 ( -1.868 -1.868 -1.644) 3.112 5.349 ( 11.874 11.874 -25.559) 30.582 5.771 ( -3.439 -3.439 -0.401) 4.880 5.835 ( -1.860 -1.860 0.578) 2.693 5.883 ( 1.311 1.311 0.569) 1.939 6.961 ( -8.036 -8.036 11.169) 15.934 10.768 ( -5.161 -5.161 4.344) 8.493 11.013 ( 1.251 1.251 -2.760) 3.278 12.423 ( 37.497 37.497 -14.968) 55.101 13.835 ( -39.174 -39.174 42.837) 70.030 15.332 ( -9.537 -9.537 -0.476) 13.495 15.704 ( 6.373 6.373 1.843) 9.199 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 13.587 4.050 11.022) 17.958 1.157 ( 12.538 16.666 5.016) 21.450 1.549 ( 10.106 -7.399 -4.983) 13.480 1.889 ( 29.971 9.302 4.051) 31.642 2.070 ( 5.892 7.182 -12.904) 15.900 2.403 ( -0.399 1.622 1.774) 2.437 3.116 ( -2.307 14.019 3.610) 14.659 3.511 ( -0.615 -8.576 0.186) 8.600 3.592 ( 15.088 -1.476 4.390) 15.783 3.632 ( -0.729 7.085 0.233) 7.127 4.010 ( 15.356 0.225 -0.448) 15.364 4.810 ( 2.451 12.378 -0.383) 12.624 4.890 ( -1.601 0.044 -0.986) 1.881 5.591 ( 11.542 4.385 -16.203) 20.371 5.697 ( -3.833 -5.138 -0.733) 6.451 5.785 ( -2.927 -2.403 0.572) 3.830 5.893 ( -0.145 2.141 0.788) 2.286 6.809 ( -6.825 -2.900 7.435) 10.501 10.706 ( -2.163 -8.462 3.860) 9.549 11.126 ( 10.802 -9.293 -1.806) 14.363 12.834 ( -12.584 -4.721 11.629) 17.773 13.454 ( 18.249 21.670 0.618) 28.338 15.113 ( -12.783 -15.845 -0.701) 20.371 15.820 ( 5.090 11.322 0.632) 12.430 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 19.170 3.076 3.161) 19.671 1.368 ( 9.751 10.751 5.207) 15.420 1.800 ( 12.724 -7.639 -3.237) 15.190 2.077 ( -2.261 -4.567 -10.027) 11.248 2.404 ( 16.281 7.453 -1.875) 18.003 2.499 ( 12.012 9.561 2.812) 15.608 3.045 ( -4.894 14.720 2.286) 15.680 3.493 ( -3.736 2.654 -1.092) 4.711 3.568 ( 1.799 -5.824 1.725) 6.335 3.956 ( 15.273 -2.318 2.178) 15.601 4.308 ( 14.484 1.262 1.774) 14.647 4.859 ( 2.722 9.433 -0.010) 9.818 4.879 ( 0.710 4.037 -0.170) 4.102 5.604 ( -4.637 -5.662 -0.590) 7.342 5.729 ( -2.428 -2.638 0.205) 3.592 5.799 ( 6.136 2.935 -5.532) 8.768 5.909 ( 4.577 1.884 -2.166) 5.402 6.695 ( -4.636 -0.772 4.345) 6.401 10.685 ( 0.766 -6.509 2.685) 7.082 11.433 ( 19.486 -19.469 -0.735) 27.555 12.431 ( -19.327 -9.405 5.414) 22.166 14.048 ( 32.166 31.184 -3.968) 44.976 14.821 ( -16.741 -20.706 -0.897) 26.642 15.899 ( 2.673 14.873 -0.002) 15.112 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 12.557 4.884 1.484) 13.555 1.608 ( 18.180 1.297 -0.103) 18.227 1.922 ( -1.202 -4.196 -5.875) 7.319 2.104 ( 5.459 -5.286 3.017) 8.175 2.573 ( 7.215 11.868 -1.096) 13.933 2.779 ( 9.504 3.875 -4.455) 11.189 2.923 ( -6.877 15.078 1.094) 16.608 3.387 ( -5.908 5.959 0.629) 8.415 3.674 ( 7.390 -8.961 0.055) 11.616 4.150 ( 4.036 -2.462 -0.186) 4.732 4.589 ( 13.651 1.883 3.485) 14.214 4.900 ( 2.103 2.709 1.615) 3.790 4.940 ( 4.618 9.255 0.109) 10.344 5.504 ( -5.496 -4.810 -0.386) 7.313 5.701 ( -0.241 -2.305 -0.461) 2.363 5.831 ( 0.252 1.112 -0.560) 1.270 6.095 ( 11.002 1.716 -3.117) 11.563 6.624 ( -2.716 0.540 2.294) 3.596 10.759 ( 7.084 -5.842 1.452) 9.297 11.876 ( 24.698 -25.788 -0.588) 35.712 12.113 ( -13.457 -8.284 -1.254) 15.852 14.449 ( -20.740 -24.556 -1.033) 32.159 14.643 ( 27.358 29.581 -2.940) 40.400 15.919 ( -0.762 17.781 -0.211) 17.799 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 7.422 -1.584 2.021) 7.854 1.881 ( -1.383 -4.942 -1.625) 5.383 1.982 ( 15.852 -0.154 -4.346) 16.438 2.197 ( 5.147 4.379 6.068) 9.082 2.714 ( -0.710 12.164 -2.519) 12.442 2.762 ( 1.162 10.183 -0.372) 10.256 2.898 ( 0.578 5.357 -5.498) 7.698 3.265 ( -6.494 5.211 0.780) 8.363 3.821 ( 6.841 -6.790 -0.805) 9.672 4.146 ( -3.363 -2.081 -0.627) 4.004 4.826 ( 9.726 1.675 3.058) 10.332 4.953 ( 2.978 2.779 3.008) 5.064 5.041 ( 5.301 6.093 0.349) 8.084 5.385 ( -6.372 -3.175 -0.164) 7.121 5.720 ( 2.100 -1.329 -0.976) 2.670 5.838 ( 0.201 0.135 -1.027) 1.055 6.301 ( 9.277 1.040 -1.290) 9.424 6.580 ( -1.966 1.065 1.079) 2.483 10.967 ( 13.462 -6.515 -0.506) 14.964 11.861 ( -12.702 -8.510 -4.056) 15.818 12.396 ( 27.333 -29.335 -0.699) 40.101 14.001 ( -24.270 -27.651 -1.076) 36.807 15.124 ( 21.003 27.641 -2.057) 34.777 15.864 ( -4.943 20.513 -0.270) 21.102 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 2.988 -6.182 2.263) 7.230 1.859 ( -1.600 -7.223 2.923) 7.955 2.195 ( 8.255 9.148 -0.286) 12.325 2.311 ( 0.255 2.999 0.158) 3.014 2.644 ( 3.070 15.044 -2.906) 15.626 2.784 ( -6.398 5.398 -6.025) 10.314 2.964 ( 8.019 5.642 -1.180) 9.876 3.125 ( -7.665 4.717 0.059) 9.000 3.943 ( 5.641 -4.175 -0.763) 7.059 4.053 ( -5.434 -2.505 -0.626) 6.016 4.967 ( 4.400 1.770 2.735) 5.474 4.999 ( 0.959 2.326 3.144) 4.027 5.144 ( 5.241 2.480 0.327) 5.807 5.258 ( -6.262 -1.017 0.053) 6.344 5.775 ( 3.042 -0.353 -1.223) 3.297 5.825 ( -1.721 -0.016 -1.297) 2.155 6.451 ( 5.804 0.721 -0.408) 5.862 6.535 ( -2.882 0.905 0.273) 3.033 11.270 ( 16.365 -7.710 -2.783) 18.303 11.587 ( -15.106 -8.520 -4.292) 17.866 12.947 ( 27.919 -30.570 -0.862) 41.409 13.492 ( -26.808 -29.831 -1.007) 40.119 15.478 ( 14.900 25.541 -1.168) 29.593 15.720 ( -9.608 23.152 -0.524) 25.072 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 12.165 12.165 4.739) 17.845 1.423 ( 6.208 6.208 2.388) 9.098 1.543 ( 9.552 9.552 -4.803) 14.338 2.063 ( -4.954 -4.954 -12.447) 14.283 2.186 ( 19.590 19.590 5.142) 28.178 2.547 ( 10.046 10.046 3.249) 14.574 3.336 ( 0.219 0.219 0.667) 0.735 3.413 ( 3.019 3.019 3.989) 5.843 3.628 ( 8.180 8.180 3.030) 11.959 3.733 ( 0.207 0.207 1.162) 1.198 4.106 ( 11.006 11.006 -0.797) 15.586 4.895 ( 0.738 0.738 -0.682) 1.247 5.001 ( 6.322 6.322 -0.274) 8.945 5.587 ( -5.512 -5.512 -0.872) 7.844 5.707 ( 0.951 0.951 -5.760) 5.915 5.741 ( 3.824 3.824 -6.365) 8.352 5.916 ( 0.285 0.285 0.520) 0.657 6.741 ( -3.532 -3.532 5.868) 7.706 10.546 ( -5.637 -5.637 6.340) 10.185 11.036 ( -0.127 -0.127 -3.421) 3.425 12.543 ( -18.935 -18.935 9.323) 28.355 14.069 ( 34.372 34.372 -4.753) 48.842 14.764 ( -19.121 -19.121 -1.097) 27.064 16.032 ( 9.581 9.581 0.873) 13.578 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 17.014 9.519 -0.428) 19.501 1.509 ( 4.588 3.019 2.813) 6.171 1.803 ( 13.192 7.416 -2.837) 15.397 1.956 ( -4.065 -6.323 -8.380) 11.257 2.585 ( 18.176 12.344 1.079) 21.998 2.725 ( 7.595 10.894 2.867) 13.587 3.339 ( 1.932 -0.779 0.306) 2.106 3.395 ( -3.300 10.295 2.687) 11.140 3.658 ( -5.495 5.164 2.293) 7.881 3.898 ( 13.459 -3.093 1.350) 13.876 4.382 ( 14.953 6.917 0.210) 16.477 4.923 ( 2.117 3.241 0.276) 3.881 5.084 ( 2.723 9.172 -0.124) 9.569 5.483 ( -4.736 -6.068 -0.962) 7.757 5.652 ( -2.535 -4.725 -0.626) 5.398 5.852 ( 0.538 1.026 -1.421) 1.833 5.966 ( 7.964 4.933 -5.126) 10.679 6.682 ( -2.345 -0.391 3.997) 4.650 10.503 ( 1.095 -10.534 5.050) 11.733 11.117 ( 8.393 -10.742 -2.175) 13.804 12.181 ( -16.755 -14.920 2.211) 22.544 14.355 ( -22.067 -25.394 -1.276) 33.666 14.728 ( 31.252 34.798 -4.003) 46.943 16.192 ( 6.468 13.885 1.105) 15.357 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 5.736 2.374 2.556) 6.714 1.640 ( 14.316 1.806 -2.145) 14.588 1.857 ( 0.495 -0.426 -6.247) 6.281 2.108 ( 12.508 4.596 1.547) 13.415 2.802 ( 4.792 11.537 -0.473) 12.501 2.900 ( 9.161 8.004 -0.814) 12.193 3.263 ( -7.076 17.398 1.527) 18.844 3.466 ( 5.954 -5.507 -0.480) 8.125 3.543 ( -4.024 3.215 2.755) 5.841 4.080 ( 4.256 -4.463 -0.353) 6.177 4.667 ( 13.468 6.225 1.204) 14.885 4.977 ( 3.183 4.954 1.851) 6.173 5.126 ( 1.744 8.527 0.125) 8.704 5.398 ( -4.081 -5.301 -0.790) 6.736 5.632 ( 0.711 -4.491 -0.969) 4.650 5.830 ( -1.193 -1.592 -0.029) 1.990 6.159 ( 10.055 4.907 -3.322) 11.671 6.647 ( -1.386 1.815 2.383) 3.301 10.583 ( 6.921 -11.787 2.588) 13.912 11.368 ( 16.692 -22.390 -0.703) 27.936 11.882 ( -13.704 -14.486 -1.785) 20.020 13.888 ( -25.057 -30.695 -1.313) 39.645 15.291 ( 25.327 33.199 -3.330) 41.890 16.284 ( 2.693 17.805 1.194) 18.047 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 2.883 -0.415 2.515) 3.848 1.743 ( 0.313 -5.919 0.707) 5.970 2.070 ( 15.564 6.725 -5.220) 17.740 2.310 ( 7.590 6.062 3.215) 10.232 2.891 ( 4.675 9.132 -1.828) 10.421 3.013 ( 2.641 9.279 -2.920) 10.080 3.116 ( -6.955 16.688 0.469) 18.085 3.388 ( -7.075 6.480 1.192) 9.668 3.667 ( 8.981 -7.879 -0.410) 11.954 4.081 ( -3.381 -4.508 -1.208) 5.763 4.899 ( 9.531 5.760 1.047) 11.186 5.039 ( 2.941 5.796 2.871) 7.105 5.160 ( 1.691 5.420 0.454) 5.696 5.314 ( -4.364 -3.460 -0.330) 5.579 5.677 ( 3.437 -3.131 -0.958) 4.747 5.819 ( -0.167 -2.382 -0.589) 2.460 6.346 ( 8.453 3.689 -1.375) 9.324 6.618 ( -1.671 2.862 1.291) 3.557 10.774 ( 12.115 -12.807 0.173) 17.630 11.619 ( -13.295 -15.527 -3.284) 20.703 11.764 ( 22.895 -31.330 -0.072) 38.804 13.365 ( -27.425 -34.675 -1.136) 44.224 15.727 ( 18.612 30.851 -2.390) 36.109 16.295 ( -1.630 21.492 0.895) 21.572 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 1.304 -2.634 2.863) 4.103 1.746 ( -0.405 -3.185 3.523) 4.767 2.327 ( 9.058 5.118 -2.701) 10.749 2.403 ( 1.195 5.372 1.168) 5.626 2.950 ( 0.878 12.560 -3.304) 13.017 2.990 ( -3.643 15.931 -1.541) 16.414 3.098 ( 5.770 7.533 -1.270) 9.573 3.240 ( -7.662 6.417 0.180) 9.996 3.834 ( 7.790 -6.352 -1.017) 10.102 3.977 ( -6.530 -5.042 -1.293) 8.351 5.039 ( 4.681 5.494 0.828) 7.264 5.082 ( 0.582 5.988 2.293) 6.439 5.189 ( 1.431 1.967 0.788) 2.557 5.234 ( -3.343 -1.028 0.449) 3.526 5.751 ( 3.618 -2.253 -0.894) 4.355 5.805 ( -1.608 -2.312 -0.864) 2.946 6.487 ( 5.682 3.032 -0.290) 6.447 6.573 ( -3.131 3.011 0.501) 4.373 11.047 ( 14.872 -14.522 -1.849) 20.868 11.343 ( -14.600 -15.752 -3.131) 21.705 12.261 ( 26.758 -36.005 -0.209) 44.859 12.810 ( -28.233 -36.769 -0.704) 46.364 16.031 ( 12.176 28.089 -1.141) 30.636 16.216 ( -6.524 24.955 0.075) 25.794 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 10.426 10.426 -2.279) 14.920 1.573 ( 4.187 4.187 3.354) 6.806 1.857 ( -1.350 -1.350 -7.117) 7.368 2.000 ( 10.655 10.655 -2.536) 15.281 2.871 ( 14.575 14.575 2.334) 20.744 2.907 ( 7.494 7.494 2.074) 10.800 3.264 ( -1.125 -1.125 0.368) 1.634 3.614 ( 3.317 3.317 2.810) 5.468 3.690 ( -1.642 -1.642 3.303) 4.037 3.886 ( 3.981 3.981 -0.022) 5.630 4.582 ( 12.337 12.337 -0.966) 17.474 4.999 ( 4.360 4.360 1.177) 6.278 5.220 ( 4.687 4.687 0.194) 6.631 5.378 ( -4.214 -4.214 -1.071) 6.055 5.560 ( -3.927 -3.927 -1.549) 5.765 5.827 ( -2.773 -2.773 0.411) 3.943 6.109 ( 8.603 8.603 -4.843) 13.096 6.683 ( 0.417 0.417 3.217) 3.270 10.338 ( -4.832 -4.832 4.702) 8.295 10.997 ( -1.943 -1.943 -1.540) 3.150 11.870 ( -15.981 -15.981 -0.525) 22.606 13.827 ( -27.780 -27.780 -1.281) 39.308 15.377 ( 30.057 30.057 -3.880) 42.683 16.436 ( 10.500 10.500 1.919) 14.973 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 1.641 -1.813 -1.327) 2.782 1.664 ( 4.533 3.821 3.350) 6.810 1.967 ( 11.859 10.107 -5.794) 16.624 2.225 ( 11.474 6.834 -0.417) 13.361 3.004 ( 2.967 7.695 1.515) 8.385 3.101 ( 7.322 12.225 -0.195) 14.251 3.337 ( 8.442 -5.175 0.290) 9.906 3.550 ( -6.575 9.974 1.970) 12.108 3.622 ( -4.914 2.372 2.803) 6.134 3.986 ( 3.041 -4.345 -0.826) 5.367 4.831 ( 12.094 9.755 -0.917) 15.565 5.090 ( 4.609 6.220 2.218) 8.053 5.269 ( 0.404 5.759 0.165) 5.775 5.317 ( -2.423 -1.950 -0.838) 3.222 5.530 ( 1.441 -5.546 -1.437) 5.908 5.771 ( -2.260 -3.920 0.306) 4.535 6.284 ( 8.695 7.305 -2.800) 11.696 6.692 ( 0.296 2.527 2.233) 3.385 10.329 ( 3.849 -12.121 2.692) 12.999 11.031 ( 5.509 -11.899 -0.053) 13.113 11.559 ( -15.227 -17.590 -1.778) 23.333 13.257 ( -29.484 -32.482 -1.100) 43.881 15.907 ( 23.266 28.264 -3.417) 36.767 16.604 ( 6.424 14.253 2.187) 15.786 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 1.965 -1.466 1.311) 2.780 1.736 ( 2.323 3.402 3.461) 5.381 2.229 ( 12.923 9.173 -4.430) 16.455 2.422 ( 7.579 5.510 1.276) 9.457 3.057 ( 3.367 6.842 0.079) 7.626 3.202 ( 3.684 9.103 -2.060) 10.033 3.400 ( -7.309 9.941 0.613) 12.354 3.496 ( -3.782 3.045 0.679) 4.903 3.543 ( 6.633 -2.432 0.859) 7.117 3.976 ( -3.649 -5.537 -1.376) 6.773 5.040 ( 8.492 7.578 -0.851) 11.413 5.171 ( 3.403 7.111 2.176) 8.178 5.255 ( -1.826 3.780 0.072) 4.198 5.276 ( -1.003 1.279 0.091) 1.628 5.598 ( 4.554 -4.522 -0.547) 6.441 5.747 ( -0.419 -4.535 0.007) 4.554 6.445 ( 7.322 5.992 -1.263) 9.545 6.687 ( -0.948 3.772 1.373) 4.125 10.474 ( 10.179 -16.495 0.606) 19.393 11.222 ( 13.878 -22.690 0.926) 26.614 11.265 ( -14.475 -19.593 -1.858) 24.431 12.665 ( -29.959 -35.353 -0.708) 46.345 16.297 ( 16.103 26.031 -2.408) 30.704 16.687 ( 1.842 17.673 1.726) 17.852 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 2.832 1.057 3.244) 4.434 1.748 ( -1.041 2.703 3.732) 4.724 2.438 ( 7.396 6.379 -1.760) 9.924 2.506 ( 0.593 5.292 0.856) 5.393 3.147 ( 5.358 6.403 -1.221) 8.438 3.260 ( -5.060 8.335 -1.526) 9.870 3.272 ( 2.622 10.003 -1.360) 10.430 3.373 ( -6.232 7.204 -0.093) 9.526 3.712 ( 8.290 -5.216 -0.602) 9.813 3.865 ( -7.005 -5.653 -1.233) 9.085 5.155 ( 3.401 4.690 -1.242) 5.925 5.208 ( -2.456 1.943 -0.820) 3.237 5.232 ( 2.796 7.320 1.925) 8.068 5.268 ( -0.688 5.688 2.038) 6.081 5.685 ( 3.699 -4.189 -0.166) 5.591 5.735 ( -1.311 -4.453 -0.092) 4.643 6.570 ( 5.187 5.032 -0.205) 7.230 6.650 ( -2.903 4.446 0.623) 5.346 10.710 ( 13.129 -18.775 -0.710) 22.921 10.982 ( -14.060 -20.054 -1.415) 24.532 11.583 ( 22.224 -31.398 0.797) 38.476 12.086 ( -27.887 -35.443 -0.005) 45.099 16.549 ( 9.344 23.526 -0.950) 25.332 16.673 ( -3.358 20.758 0.578) 21.036 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 1.232 1.232 0.795) 1.915 1.751 ( 4.406 4.406 3.023) 6.926 2.197 ( 12.138 12.138 -4.951) 17.866 2.381 ( 8.698 8.698 0.079) 12.301 3.123 ( 4.308 4.308 1.401) 6.251 3.240 ( -0.412 -0.412 -0.082) 0.589 3.363 ( 9.420 9.420 -0.177) 13.323 3.611 ( -3.438 -3.438 2.045) 5.274 3.632 ( -1.001 -1.001 2.438) 2.819 3.933 ( -1.442 -1.442 -1.647) 2.622 5.023 ( 8.778 8.778 -1.387) 12.491 5.215 ( 6.055 6.055 2.160) 8.831 5.301 ( 1.597 1.597 -1.514) 2.719 5.390 ( 3.440 3.440 1.339) 5.046 5.431 ( -2.331 -2.331 -1.534) 3.636 5.695 ( -3.197 -3.197 0.590) 4.560 6.433 ( 7.375 7.375 -1.881) 10.598 6.737 ( 1.796 1.796 1.805) 3.116 10.160 ( -4.081 -4.081 1.631) 5.998 10.872 ( -4.412 -4.412 1.313) 6.376 11.204 ( -17.746 -17.746 -1.003) 25.117 12.610 ( -32.524 -32.524 -0.699) 46.002 16.399 ( 21.215 21.215 -3.001) 30.152 16.844 ( 9.776 9.776 2.492) 14.048 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 4.410 3.450 2.643) 6.191 1.822 ( 2.398 4.791 2.765) 6.029 2.423 ( 10.083 9.943 -3.257) 14.530 2.544 ( 6.849 6.957 1.030) 9.816 3.164 ( 1.262 4.283 0.431) 4.486 3.284 ( 4.403 -1.450 -0.815) 4.707 3.484 ( -6.769 -0.580 1.054) 6.875 3.519 ( 3.442 2.997 -1.134) 4.703 3.598 ( -0.873 3.086 1.641) 3.603 3.883 ( -4.137 -3.671 -1.486) 5.727 5.158 ( 4.608 4.037 -0.495) 6.146 5.294 ( -0.424 4.699 0.516) 4.746 5.346 ( 2.834 7.414 -1.803) 8.139 5.375 ( 2.185 6.031 1.149) 6.517 5.515 ( 5.229 -3.181 0.795) 6.172 5.657 ( -0.692 -3.980 0.791) 4.116 6.568 ( 6.120 6.120 -0.969) 8.709 6.756 ( 0.040 2.977 1.250) 3.229 10.175 ( 5.239 -12.219 0.654) 13.311 10.860 ( 3.245 -14.279 2.158) 14.801 10.869 ( -15.547 -19.581 0.101) 25.003 11.981 ( -30.471 -33.242 -0.161) 45.095 16.747 ( 13.900 19.182 -2.023) 23.775 16.989 ( 4.779 12.624 2.004) 13.647 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 4.549 5.149 3.332) 7.636 1.833 ( -1.439 5.411 3.060) 6.381 2.579 ( 5.305 7.650 -0.663) 9.333 2.624 ( 0.875 6.695 1.185) 6.855 3.219 ( 4.358 1.225 -0.779) 4.593 3.328 ( -5.661 -0.618 -0.981) 5.778 3.392 ( 4.035 1.036 -0.737) 4.230 3.486 ( -4.380 2.784 -1.391) 5.374 3.666 ( 5.306 1.070 0.117) 5.414 3.779 ( -5.867 -2.584 -0.668) 6.446 5.216 ( 1.913 2.484 0.134) 3.138 5.254 ( -2.105 2.990 0.307) 3.670 5.407 ( 2.252 8.934 -0.874) 9.255 5.420 ( 1.069 8.230 0.414) 8.309 5.604 ( 3.504 -3.341 1.032) 4.950 5.648 ( -0.958 -3.784 0.915) 4.009 6.672 ( 4.277 4.973 -0.136) 6.561 6.736 ( -2.132 3.969 0.615) 4.547 10.341 ( 10.703 -17.247 0.494) 20.304 10.580 ( -13.271 -19.527 0.639) 23.618 11.033 ( 14.342 -23.874 1.859) 27.913 11.426 ( -24.673 -30.674 0.716) 39.372 16.953 ( 7.003 17.159 -0.626) 18.543 17.029 ( -0.776 15.032 0.854) 15.077 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 6.090 6.090 3.196) 9.187 1.908 ( 3.455 3.455 2.198) 5.357 2.606 ( 8.161 8.161 -1.539) 11.644 2.685 ( 6.467 6.467 0.896) 9.189 3.212 ( -1.094 -1.094 -0.503) 1.627 3.260 ( 2.620 2.620 0.929) 3.820 3.397 ( -6.308 -6.308 1.473) 9.041 3.555 ( -1.228 -1.228 -2.452) 3.005 3.656 ( 3.152 3.152 0.475) 4.482 3.817 ( -3.267 -3.267 -0.854) 4.698 5.220 ( 2.531 2.531 0.428) 3.605 5.337 ( -0.836 -0.836 0.092) 1.185 5.483 ( 4.434 4.434 -2.250) 6.662 5.486 ( 5.298 5.298 0.077) 7.493 5.519 ( 4.029 4.029 1.869) 5.997 5.605 ( -1.046 -1.046 1.859) 2.375 6.678 ( 4.872 4.872 -0.548) 6.912 6.798 ( 1.135 1.135 0.966) 1.874 10.026 ( -2.452 -2.452 0.970) 3.601 10.510 ( -16.056 -16.056 1.876) 22.784 10.656 ( -6.115 -6.115 2.871) 9.112 11.364 ( -28.370 -28.370 0.337) 40.123 17.057 ( 12.051 12.051 -1.249) 17.088 17.185 ( 7.077 7.077 1.677) 10.148 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 4.736 6.292 2.864) 8.380 1.942 ( -0.352 5.062 2.278) 5.562 2.733 ( 4.291 7.545 0.400) 8.688 2.766 ( 1.171 7.246 1.128) 7.427 3.204 ( 1.397 -2.234 -0.561) 2.694 3.271 ( -4.963 -4.228 0.190) 6.522 3.356 ( 5.731 -2.811 0.260) 6.388 3.480 ( -5.781 -2.975 -1.732) 6.728 3.711 ( 2.344 2.289 -0.392) 3.299 3.757 ( -2.599 -0.167 -0.369) 2.630 5.262 ( 1.849 1.860 0.911) 2.776 5.300 ( -2.090 1.219 0.937) 2.595 5.542 ( 1.748 2.002 -0.369) 2.683 5.551 ( 1.034 3.838 -1.000) 4.098 5.596 ( 2.627 4.379 1.046) 5.213 5.612 ( 0.792 1.588 1.507) 2.329 6.758 ( 3.092 3.581 -0.016) 4.731 6.799 ( -1.028 2.316 0.533) 2.589 10.069 ( 6.039 -9.491 1.915) 11.412 10.241 ( -11.089 -14.000 2.658) 18.056 10.641 ( 5.391 -15.388 2.313) 16.468 10.885 ( -18.992 -23.337 1.073) 30.108 17.227 ( 5.222 10.448 -0.211) 11.682 17.267 ( 1.145 8.881 0.858) 8.995 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 3.500 3.500 2.208) 5.420 2.013 ( 1.547 1.547 1.927) 2.916 2.860 ( 4.612 4.612 1.191) 6.631 2.880 ( 3.061 3.061 0.960) 4.434 3.163 ( -1.014 -1.014 -0.427) 1.496 3.188 ( -3.415 -3.415 0.280) 4.838 3.329 ( 0.855 0.855 0.729) 1.411 3.394 ( -4.846 -4.846 -0.334) 6.862 3.743 ( 1.052 1.052 -0.809) 1.694 3.755 ( -0.234 -0.234 -0.683) 0.759 5.288 ( 0.889 0.889 1.204) 1.741 5.303 ( -0.591 -0.591 1.263) 1.515 5.565 ( 0.901 0.901 1.605) 2.049 5.572 ( 0.162 0.162 1.358) 1.377 5.677 ( 2.461 2.461 -0.508) 3.517 5.679 ( 2.341 2.341 -1.025) 3.466 6.811 ( 1.724 1.724 0.180) 2.444 6.825 ( 0.296 0.296 0.388) 0.570 9.974 ( -0.368 -0.368 3.442) 3.481 10.037 ( -6.611 -6.611 3.931) 10.142 10.446 ( -3.430 -3.430 1.802) 5.175 10.529 ( -11.725 -11.725 1.174) 16.624 17.369 ( 3.841 3.841 0.233) 5.436 17.381 ( 2.587 2.587 0.622) 3.711 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -0.000 0.000 13.599) 13.599 0.640 ( 0.000 0.000 13.599) 13.599 1.313 ( 0.000 0.000 -8.544) 8.544 1.313 ( 0.000 0.000 -8.544) 8.544 1.428 ( -0.000 -0.000 33.946) 33.946 2.621 ( 0.000 -0.000 -21.824) 21.824 3.111 ( 0.000 0.000 6.415) 6.415 3.111 ( 0.000 -0.000 6.415) 6.415 3.539 ( -0.000 0.000 -4.707) 4.707 3.539 ( 0.000 0.000 -4.707) 4.707 3.745 ( -0.000 0.000 0.534) 0.534 4.573 ( 0.000 -0.000 0.276) 0.276 4.573 ( -0.000 -0.000 0.276) 0.276 5.052 ( 0.000 0.000 1.278) 1.278 5.838 ( 0.000 0.000 -0.169) 0.169 5.838 ( 0.000 0.000 -0.169) 0.169 5.878 ( 0.000 0.000 0.361) 0.361 7.397 ( 0.000 0.000 0.116) 0.116 10.891 ( 0.000 0.000 -1.406) 1.406 10.988 ( -0.000 0.000 2.149) 2.149 10.988 ( -0.000 0.000 2.149) 2.149 15.518 ( -0.000 0.000 -0.143) 0.143 15.518 ( 0.000 0.000 -0.143) 0.143 16.211 ( 0.000 0.000 1.131) 1.131 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 15.300 0.000 13.073) 20.125 0.904 ( 18.310 0.000 10.154) 20.937 1.372 ( 6.363 0.000 -9.786) 11.673 1.387 ( 7.318 0.000 0.477) 7.334 1.558 ( 13.415 0.000 16.060) 20.926 2.446 ( -9.550 0.000 -12.622) 15.827 3.094 ( -1.758 0.000 5.825) 6.085 3.362 ( 17.732 0.000 4.157) 18.212 3.523 ( -1.584 0.000 -4.100) 4.395 3.650 ( 5.392 0.000 -2.722) 6.040 3.724 ( 4.739 0.000 -0.693) 4.789 4.589 ( 1.600 0.000 0.251) 1.619 4.817 ( 16.949 0.000 -6.521) 18.161 4.998 ( -2.060 0.000 -2.556) 3.283 5.819 ( -1.902 0.000 -0.162) 1.909 5.852 ( 0.780 0.000 -0.017) 0.780 5.865 ( -1.362 0.000 0.523) 1.459 7.207 ( -13.613 0.000 3.529) 14.063 10.862 ( -2.683 0.000 -0.954) 2.848 11.071 ( 8.362 0.000 1.857) 8.566 11.678 ( 53.659 0.000 -3.835) 53.796 15.044 ( -70.193 0.000 16.676) 72.147 15.468 ( -5.069 0.000 -0.145) 5.071 15.672 ( -7.689 0.000 3.624) 8.501 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 12.641 0.000 11.423) 17.038 1.161 ( 8.861 0.000 15.573) 17.918 1.588 ( 15.455 0.000 -9.895) 18.351 1.611 ( 12.132 0.000 -10.324) 15.930 1.917 ( 21.206 0.000 5.871) 22.004 2.335 ( -1.747 0.000 -6.853) 7.072 3.037 ( -4.047 0.000 4.243) 5.864 3.479 ( -2.830 0.000 -2.506) 3.780 3.640 ( 1.852 0.000 0.764) 2.004 3.733 ( 15.811 0.000 3.194) 16.130 4.008 ( 17.519 0.000 -0.310) 17.522 4.637 ( 3.236 0.000 0.192) 3.241 4.875 ( -2.460 0.000 -0.430) 2.497 5.261 ( 19.656 0.000 -11.289) 22.667 5.763 ( -3.680 0.000 -0.142) 3.683 5.825 ( -2.541 0.000 0.811) 2.668 5.856 ( -0.340 0.000 -0.119) 0.360 6.964 ( -10.581 0.000 4.282) 11.414 10.801 ( -2.922 0.000 -0.024) 2.923 11.314 ( 15.956 0.000 1.102) 15.994 12.690 ( 43.937 0.000 -0.493) 43.940 13.667 ( -56.642 0.000 13.272) 58.177 15.318 ( -10.053 0.000 -0.169) 10.055 15.659 ( 1.378 0.000 -0.095) 1.381 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 10.051 0.000 6.873) 12.176 1.351 ( 11.266 0.000 10.258) 15.236 1.780 ( 5.153 0.000 -10.494) 11.690 1.942 ( 18.872 0.000 -6.415) 19.933 2.285 ( 10.233 0.000 -0.425) 10.242 2.386 ( 9.585 0.000 -2.424) 9.887 2.930 ( -6.875 0.000 2.349) 7.266 3.413 ( -3.747 0.000 -0.700) 3.811 3.680 ( 3.301 0.000 -0.021) 3.301 4.027 ( 11.817 0.000 1.729) 11.943 4.354 ( 16.922 0.000 2.761) 17.146 4.717 ( 4.842 0.000 0.134) 4.844 4.855 ( 0.672 0.000 -0.370) 0.767 5.629 ( 16.188 0.000 -5.839) 17.209 5.675 ( -5.230 0.000 -0.109) 5.231 5.772 ( -2.221 0.000 1.052) 2.457 5.852 ( 0.857 0.000 -1.487) 1.716 6.785 ( -7.507 0.000 3.335) 8.215 10.770 ( 0.337 0.000 0.703) 0.779 11.694 ( 22.063 0.000 0.181) 22.064 12.674 ( -31.950 0.000 7.373) 32.790 13.595 ( 34.917 0.000 -4.413) 35.195 15.070 ( -14.847 0.000 -0.255) 14.849 15.682 ( 0.609 0.000 -0.929) 1.110 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 10.901 0.000 3.786) 11.539 1.606 ( 13.576 0.000 1.153) 13.625 1.862 ( 4.614 0.000 -5.009) 6.810 2.301 ( 16.779 0.000 -4.033) 17.257 2.344 ( -0.546 0.000 5.616) 5.642 2.602 ( 7.496 0.000 -8.314) 11.194 2.767 ( -9.357 0.000 1.011) 9.411 3.329 ( -4.796 0.000 0.388) 4.812 3.771 ( 5.476 0.000 -0.302) 5.485 4.173 ( 2.821 0.000 -0.121) 2.823 4.665 ( 14.067 0.000 3.924) 14.604 4.828 ( 6.249 0.000 0.097) 6.249 4.901 ( 3.800 0.000 0.925) 3.911 5.558 ( -6.476 0.000 -0.065) 6.476 5.719 ( -1.202 0.000 -0.120) 1.208 5.803 ( 0.981 0.000 0.223) 1.006 6.014 ( 13.881 0.000 -3.536) 14.324 6.665 ( -4.712 0.000 2.053) 5.140 10.832 ( 6.114 0.000 0.461) 6.132 12.174 ( -19.214 0.000 -1.115) 19.246 12.176 ( 26.167 0.000 -0.597) 26.174 14.243 ( 29.594 0.000 -2.385) 29.690 14.731 ( -19.297 0.000 -0.433) 19.302 15.670 ( -2.073 0.000 -1.122) 2.358 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 12.294 0.000 1.944) 12.446 1.827 ( 8.004 0.000 -1.958) 8.240 2.017 ( 10.490 0.000 -2.249) 10.729 2.298 ( -2.918 0.000 7.875) 8.398 2.509 ( -6.157 0.000 -0.840) 6.214 2.654 ( 8.425 0.000 -1.198) 8.510 2.659 ( -1.407 0.000 -10.654) 10.746 3.219 ( -6.363 0.000 0.497) 6.383 3.880 ( 5.213 0.000 -0.605) 5.248 4.160 ( -3.271 0.000 -0.376) 3.293 4.899 ( 9.243 0.000 3.621) 9.927 4.963 ( 7.272 0.000 0.077) 7.273 4.987 ( 4.214 0.000 2.468) 4.884 5.420 ( -7.358 0.000 -0.017) 7.358 5.714 ( 0.801 0.000 -0.824) 1.149 5.809 ( -0.163 0.000 -0.983) 0.996 6.266 ( 10.860 0.000 -1.283) 10.936 6.591 ( -3.016 0.000 0.946) 3.161 11.012 ( 11.781 0.000 -1.030) 11.826 11.855 ( -14.313 0.000 -4.452) 14.990 12.718 ( 28.089 0.000 -1.044) 28.108 14.308 ( -23.186 0.000 -0.696) 23.196 14.763 ( 22.862 0.000 -1.604) 22.918 15.592 ( -6.064 0.000 -0.987) 6.144 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 6.808 0.000 3.392) 7.606 2.024 ( 13.128 0.000 0.837) 13.155 2.091 ( -4.505 0.000 4.205) 6.162 2.284 ( -12.870 0.000 0.221) 12.871 2.367 ( 10.310 0.000 -4.218) 11.140 2.562 ( -7.986 0.000 -9.962) 12.768 2.880 ( 10.967 0.000 -0.991) 11.012 3.073 ( -8.486 0.000 -0.080) 8.486 3.977 ( 4.768 0.000 -0.351) 4.781 4.073 ( -4.920 0.000 -0.230) 4.925 5.026 ( 3.582 0.000 3.294) 4.866 5.046 ( 1.307 0.000 3.087) 3.353 5.113 ( 7.802 0.000 0.057) 7.802 5.269 ( -7.818 0.000 0.026) 7.818 5.747 ( 2.321 0.000 -1.439) 2.731 5.791 ( -1.739 0.000 -1.512) 2.305 6.437 ( 6.440 0.000 -0.396) 6.453 6.531 ( -3.413 0.000 0.169) 3.417 11.280 ( 14.676 0.000 -3.186) 15.017 11.573 ( -14.492 0.000 -4.752) 15.251 13.277 ( 27.983 0.000 -1.137) 28.006 13.817 ( -26.208 0.000 -0.972) 26.226 15.153 ( 16.533 0.000 -1.078) 16.568 15.424 ( -10.928 0.000 -0.875) 10.963 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 11.877 11.877 3.605) 17.179 0.993 ( 5.721 5.721 17.178) 18.988 1.356 ( 2.136 2.136 -4.891) 5.748 1.577 ( 13.282 13.282 -5.528) 19.580 1.674 ( 11.576 11.576 10.656) 19.534 2.382 ( -3.376 -3.376 -8.971) 10.162 3.216 ( 4.869 4.869 5.547) 8.842 3.399 ( 8.154 8.154 4.319) 12.313 3.568 ( -3.614 -3.614 -1.477) 5.320 3.636 ( 3.805 3.805 -2.397) 5.891 3.727 ( 5.470 5.470 -0.695) 7.767 4.729 ( 6.404 6.404 -0.197) 9.059 4.880 ( 4.620 4.620 -3.740) 7.528 4.999 ( 5.691 5.691 -9.559) 12.496 5.763 ( -3.676 -3.676 -0.437) 5.217 5.847 ( -1.757 -1.757 0.594) 2.554 5.890 ( 1.626 1.626 0.245) 2.312 7.104 ( -8.553 -8.553 4.211) 12.808 10.831 ( -2.950 -2.950 0.786) 4.245 10.982 ( -0.240 -0.240 0.681) 0.761 12.266 ( 43.814 43.814 -3.621) 62.068 14.442 ( -52.141 -52.141 19.954) 76.390 15.322 ( -9.854 -9.854 -0.476) 13.944 15.737 ( 4.730 4.730 1.289) 6.812 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 6.700 0.148 15.345) 16.745 1.251 ( 16.250 6.781 3.805) 18.015 1.447 ( 8.312 -2.546 -4.454) 9.768 1.777 ( 5.634 4.124 -15.981) 17.440 2.015 ( 20.399 10.253 7.343) 23.982 2.394 ( 4.910 7.143 -2.565) 9.039 3.195 ( -3.971 13.705 4.053) 14.833 3.501 ( -2.023 -4.650 -1.236) 5.220 3.624 ( -1.891 5.760 0.316) 6.071 3.696 ( 16.869 -2.013 4.153) 17.489 4.002 ( 17.420 0.103 -0.264) 17.422 4.800 ( 2.671 12.302 -0.591) 12.602 4.872 ( -1.397 -0.145 -0.670) 1.556 5.308 ( 18.912 5.388 -11.381) 22.721 5.684 ( -4.224 -5.724 -0.600) 7.139 5.799 ( -2.988 -2.651 0.684) 4.053 5.901 ( -0.432 2.394 0.217) 2.442 6.926 ( -8.660 -3.532 4.187) 10.248 10.766 ( -3.031 -3.637 1.633) 5.008 11.106 ( 11.862 -12.953 0.198) 17.565 13.049 ( 17.114 18.044 8.791) 26.377 13.475 ( -23.543 -7.234 1.405) 24.669 15.098 ( -13.014 -16.442 -0.716) 20.982 15.831 ( 4.323 11.743 0.372) 12.519 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 11.977 -0.694 8.481) 14.692 1.468 ( 7.783 6.723 4.551) 11.247 1.713 ( 12.106 -3.792 -5.504) 13.829 1.862 ( 7.498 -5.903 -11.191) 14.707 2.376 ( 14.051 8.357 -0.582) 16.359 2.539 ( 8.714 12.507 1.174) 15.289 3.090 ( -6.583 14.546 2.047) 16.097 3.473 ( -1.986 1.916 -0.874) 2.895 3.599 ( 0.948 -2.797 1.343) 3.244 3.997 ( 12.111 -2.788 1.751) 12.550 4.349 ( 16.943 0.104 2.078) 17.071 4.858 ( 3.289 10.278 -0.051) 10.791 4.873 ( 1.749 2.943 -0.481) 3.457 5.591 ( -3.828 -5.908 -0.568) 7.063 5.672 ( 15.068 3.538 -5.872) 16.554 5.739 ( -2.132 -3.506 0.637) 4.152 5.884 ( -0.575 1.966 -0.863) 2.223 6.774 ( -6.498 -0.944 3.266) 7.334 10.731 ( 0.054 -4.022 1.666) 4.354 11.424 ( 19.596 -20.837 -0.042) 28.604 12.546 ( -29.432 -12.401 5.523) 32.412 13.962 ( 34.034 31.190 -4.191) 46.354 14.802 ( -16.908 -21.387 -0.901) 27.278 15.899 ( 2.360 16.150 0.020) 16.322 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 14.661 1.674 2.037) 14.897 1.628 ( 8.983 1.970 1.730) 9.358 1.807 ( 2.540 -4.718 -5.705) 7.827 2.131 ( 13.592 -5.741 -0.163) 14.756 2.551 ( 5.315 10.758 -0.829) 12.027 2.703 ( 6.337 9.165 -2.958) 11.528 2.937 ( -8.703 15.380 0.448) 17.677 3.399 ( -5.123 6.266 0.547) 8.112 3.678 ( 6.110 -7.805 0.247) 9.915 4.146 ( 2.855 -2.636 -0.196) 3.891 4.657 ( 13.734 0.212 2.974) 14.054 4.929 ( 4.160 2.838 1.053) 5.145 4.943 ( 4.847 9.287 0.284) 10.479 5.496 ( -5.292 -5.315 -0.396) 7.510 5.694 ( -0.986 -2.607 -0.135) 2.791 5.827 ( -0.126 1.470 0.290) 1.503 6.025 ( 13.739 1.470 -3.650) 14.291 6.670 ( -4.156 0.602 2.063) 4.679 10.785 ( 5.601 -4.779 0.969) 7.426 11.865 ( 24.482 -25.736 -0.389) 35.523 12.084 ( -18.213 -8.856 -1.449) 20.304 14.427 ( -20.821 -25.185 -1.000) 32.692 14.583 ( 28.312 29.041 -2.764) 40.652 15.916 ( -0.847 19.322 -0.112) 19.341 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 6.870 -0.798 2.329) 7.298 1.853 ( 7.473 0.322 -0.988) 7.545 1.912 ( 12.003 -5.014 -2.894) 13.326 2.305 ( 4.022 1.289 4.954) 6.510 2.645 ( 2.670 8.085 -4.502) 9.631 2.752 ( -7.194 14.093 -0.650) 15.836 2.793 ( 3.039 9.949 -4.120) 11.189 3.279 ( -6.929 5.555 0.608) 8.902 3.808 ( 6.478 -6.504 -0.507) 9.193 4.132 ( -3.438 -2.755 -0.681) 4.458 4.883 ( 8.990 0.182 2.379) 9.301 5.014 ( 3.935 2.897 2.722) 5.593 5.050 ( 5.558 6.173 0.579) 8.327 5.382 ( -6.128 -3.404 -0.182) 7.013 5.700 ( 1.560 -1.397 -0.875) 2.269 5.819 ( -0.495 0.463 -0.825) 1.068 6.273 ( 10.687 0.953 -1.326) 10.811 6.602 ( -2.936 1.242 1.026) 3.349 10.954 ( 11.162 -5.879 -0.697) 12.635 11.774 ( -14.113 -8.004 -4.227) 16.766 12.381 ( 27.130 -28.748 -0.684) 39.534 13.979 ( -24.252 -28.003 -1.018) 37.059 15.081 ( 21.924 27.165 -1.933) 34.962 15.859 ( -5.088 21.761 -0.219) 22.349 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 4.524 -5.104 3.545) 7.686 1.924 ( 0.189 -7.344 3.343) 8.071 2.168 ( 11.474 5.006 -2.630) 12.792 2.326 ( -2.840 4.248 1.615) 5.359 2.589 ( -2.066 16.593 -2.288) 16.877 2.645 ( -4.860 9.172 -7.400) 12.747 2.942 ( 9.483 5.618 -0.999) 11.067 3.125 ( -8.628 4.824 -0.067) 9.885 3.928 ( 5.751 -4.608 -0.620) 7.395 4.039 ( -5.408 -3.323 -0.643) 6.380 5.020 ( 4.843 0.320 2.314) 5.377 5.063 ( 0.493 1.857 2.905) 3.483 5.153 ( 4.896 2.937 0.586) 5.739 5.259 ( -5.961 -0.841 0.083) 6.021 5.748 ( 2.849 -0.128 -1.322) 3.144 5.797 ( -1.860 0.309 -1.335) 2.310 6.443 ( 6.530 0.829 -0.348) 6.592 6.541 ( -3.603 1.118 0.274) 3.782 11.211 ( 14.173 -6.974 -2.832) 16.048 11.496 ( -14.240 -7.683 -4.368) 16.760 12.929 ( 27.762 -30.048 -0.858) 40.919 13.472 ( -26.701 -29.725 -0.966) 39.968 15.454 ( 15.730 25.489 -1.135) 29.973 15.709 ( -10.089 23.758 -0.523) 25.816 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 5.655 5.655 11.003) 13.602 1.438 ( 12.891 12.891 -4.221) 18.712 1.478 ( 4.030 4.030 1.888) 6.004 1.776 ( -2.370 -2.370 -16.465) 16.802 2.295 ( 16.581 16.581 5.180) 24.014 2.595 ( 11.172 11.172 1.591) 15.880 3.363 ( -2.341 -2.341 1.779) 3.758 3.479 ( 4.866 4.866 2.383) 7.282 3.691 ( 6.487 6.487 2.948) 9.636 3.756 ( 1.682 1.682 1.033) 2.593 4.093 ( 11.313 11.313 -0.388) 16.004 4.879 ( 1.161 1.161 -0.801) 1.827 4.995 ( 6.488 6.488 -0.272) 9.179 5.497 ( 13.134 13.134 -9.577) 20.897 5.567 ( -5.755 -5.755 -0.954) 8.195 5.729 ( -3.935 -3.935 0.280) 5.571 5.923 ( -0.292 -0.292 0.213) 0.464 6.840 ( -4.687 -4.687 3.794) 7.638 10.668 ( -5.136 -5.136 4.879) 8.750 10.974 ( -0.124 -0.124 -2.128) 2.135 12.742 ( -28.028 -28.028 9.614) 40.786 13.960 ( 35.877 35.877 -5.662) 51.053 14.740 ( -19.394 -19.394 -1.099) 27.449 16.049 ( 9.917 9.917 0.803) 14.047 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 11.970 5.521 4.444) 13.911 1.569 ( 5.083 3.539 2.964) 6.867 1.710 ( 3.184 0.496 -8.729) 9.305 1.776 ( 13.042 1.231 -6.989) 14.848 2.610 ( 13.623 14.559 1.249) 19.977 2.784 ( 7.447 10.990 2.731) 13.553 3.355 ( 2.277 -4.243 1.101) 4.940 3.437 ( -5.562 14.599 1.467) 15.691 3.705 ( -4.952 6.785 2.192) 8.681 3.926 ( 11.606 -4.109 1.235) 12.374 4.389 ( 16.277 4.929 0.533) 17.015 4.925 ( 3.540 3.894 -0.043) 5.263 5.082 ( 2.995 9.536 -0.088) 9.996 5.462 ( -4.676 -6.436 -1.030) 8.022 5.643 ( -2.649 -5.824 -0.282) 6.404 5.789 ( 12.367 7.656 -4.253) 15.154 5.902 ( -0.290 0.049 -1.375) 1.406 6.754 ( -3.746 -0.882 3.009) 4.885 10.602 ( -1.055 -8.806 4.269) 9.843 11.076 ( 9.986 -11.653 -1.536) 15.423 12.227 ( -22.718 -18.431 2.134) 29.333 14.329 ( -22.172 -25.553 -1.268) 33.855 14.642 ( 32.105 34.866 -4.059) 47.570 16.216 ( 6.708 14.947 1.135) 16.422 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 13.410 1.554 -0.521) 13.510 1.673 ( 5.166 2.523 3.045) 6.506 1.734 ( 4.332 -0.072 -6.146) 7.520 2.105 ( 15.678 2.542 -1.383) 15.943 2.792 ( 4.864 13.745 -0.286) 14.584 2.900 ( 4.586 9.611 0.470) 10.659 3.287 ( -8.125 17.977 0.882) 19.747 3.463 ( 5.714 -5.077 0.032) 7.644 3.593 ( -5.022 4.262 2.091) 6.911 4.072 ( 2.826 -4.736 -0.432) 5.531 4.693 ( 13.790 3.747 1.256) 14.345 5.013 ( 4.894 5.499 1.559) 7.524 5.129 ( 1.977 8.575 0.191) 8.802 5.381 ( -3.693 -5.618 -0.808) 6.771 5.614 ( 0.366 -5.271 -0.697) 5.329 5.832 ( -1.796 -1.336 0.243) 2.251 6.090 ( 12.780 5.297 -3.332) 14.230 6.693 ( -2.595 1.754 2.025) 3.730 10.634 ( 4.405 -10.625 2.262) 11.723 11.355 ( 17.697 -22.463 -0.504) 28.601 11.843 ( -16.478 -14.828 -1.916) 22.250 13.861 ( -24.964 -30.673 -1.255) 39.568 15.221 ( 26.152 32.853 -3.275) 42.118 16.309 ( 2.608 19.113 1.229) 19.330 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 3.545 -3.658 1.287) 5.254 1.774 ( 4.124 -0.718 2.272) 4.762 1.979 ( 16.104 6.700 -3.765) 17.844 2.350 ( 8.219 3.198 0.842) 8.859 2.854 ( 2.310 12.412 -1.503) 12.714 2.970 ( 3.209 9.491 -1.553) 10.138 3.114 ( -8.961 17.893 -0.441) 20.017 3.411 ( -7.792 6.856 0.979) 10.425 3.660 ( 7.954 -7.518 -0.320) 10.949 4.055 ( -3.765 -4.898 -1.227) 6.299 4.921 ( 9.017 3.721 1.033) 9.809 5.097 ( 3.141 5.269 2.604) 6.664 5.168 ( 2.069 5.331 0.329) 5.728 5.309 ( -3.588 -3.311 -0.150) 4.885 5.656 ( 3.465 -3.057 -0.972) 4.722 5.807 ( -0.724 -1.886 -0.499) 2.081 6.317 ( 9.948 3.755 -1.297) 10.712 6.644 ( -2.541 3.002 1.157) 4.100 10.777 ( 9.753 -12.037 0.069) 15.493 11.548 ( -13.901 -14.355 -3.450) 20.278 11.763 ( 23.070 -30.545 -0.066) 38.278 13.343 ( -27.073 -34.407 -1.020) 43.792 15.677 ( 19.810 30.610 -2.324) 36.535 16.314 ( -2.233 22.595 0.902) 22.723 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 2.653 -2.792 3.827) 5.430 1.821 ( 0.464 -2.180 3.591) 4.226 2.269 ( 12.032 5.708 -2.987) 13.649 2.414 ( -1.975 4.577 0.024) 4.985 2.886 ( 1.364 14.486 -2.863) 14.829 2.953 ( -6.055 17.640 -1.785) 18.736 3.075 ( 7.330 7.297 -0.954) 10.386 3.242 ( -8.853 6.437 0.003) 10.946 3.813 ( 7.347 -6.394 -0.930) 9.784 3.950 ( -6.347 -5.407 -1.261) 8.433 5.056 ( 4.938 3.271 0.714) 5.966 5.121 ( -1.227 3.771 1.462) 4.226 5.208 ( 1.981 2.504 1.007) 3.348 5.248 ( -2.321 0.383 0.917) 2.525 5.732 ( 3.667 -1.688 -0.937) 4.144 5.787 ( -1.744 -1.648 -0.846) 2.544 6.481 ( 6.570 3.151 -0.236) 7.290 6.583 ( -3.875 3.201 0.466) 5.048 11.007 ( 13.021 -13.382 -1.936) 18.771 11.276 ( -13.736 -14.220 -3.274) 20.040 12.257 ( 26.382 -35.091 -0.175) 43.903 12.796 ( -27.705 -36.160 -0.593) 45.558 16.008 ( 13.544 28.208 -1.104) 31.310 16.217 ( -7.647 25.579 0.080) 26.698 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 8.433 8.433 0.015) 11.925 1.647 ( 4.444 4.444 3.720) 7.303 1.691 ( 1.692 1.692 -9.200) 9.506 1.943 ( 12.134 12.134 -2.880) 17.400 2.907 ( 13.849 13.849 1.265) 19.627 2.958 ( 6.533 6.533 2.660) 9.614 3.274 ( -1.376 -1.376 0.557) 2.024 3.670 ( 2.959 2.959 2.513) 4.881 3.760 ( -1.250 -1.250 3.467) 3.892 3.884 ( 2.686 2.686 -0.245) 3.806 4.562 ( 11.798 11.798 -0.931) 16.711 5.023 ( 5.766 5.766 1.081) 8.225 5.226 ( 5.036 5.036 0.379) 7.132 5.354 ( -4.182 -4.182 -1.292) 6.053 5.530 ( -4.761 -4.761 -1.310) 6.859 5.837 ( -2.686 -2.686 0.628) 3.849 6.012 ( 10.665 10.665 -4.491) 15.737 6.742 ( -0.392 -0.392 2.504) 2.564 10.435 ( -6.327 -6.327 4.537) 10.032 10.965 ( -0.576 -0.576 -1.432) 1.647 11.858 ( -18.106 -18.106 -0.562) 25.612 13.800 ( -27.673 -27.673 -1.283) 39.156 15.294 ( 30.327 30.327 -3.910) 43.067 16.476 ( 11.112 11.112 1.937) 15.834 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 4.083 -0.006 -1.348) 4.300 1.735 ( 4.266 3.744 3.363) 6.597 1.851 ( 13.303 10.158 -5.259) 17.545 2.207 ( 13.420 7.355 -1.208) 15.351 3.040 ( 2.128 8.228 2.093) 8.753 3.096 ( 4.773 12.126 -0.427) 13.038 3.344 ( 8.241 -4.904 0.344) 9.596 3.586 ( -7.715 10.665 1.540) 13.253 3.682 ( -6.090 2.502 2.880) 7.186 3.968 ( 2.226 -5.268 -0.969) 5.801 4.812 ( 12.446 8.097 -0.892) 14.875 5.139 ( 5.289 6.815 2.428) 8.962 5.273 ( 0.300 4.704 0.287) 4.723 5.297 ( -2.205 -0.854 -1.058) 2.591 5.499 ( 2.313 -5.913 -1.502) 6.525 5.778 ( -2.567 -3.667 0.309) 4.487 6.229 ( 10.560 8.215 -2.501) 13.611 6.734 ( -0.556 2.221 1.839) 2.936 10.386 ( 1.473 -12.801 2.648) 13.155 11.030 ( 6.977 -10.625 -0.038) 12.711 11.521 ( -15.852 -17.101 -1.820) 23.389 13.235 ( -29.169 -32.140 -1.075) 43.416 15.835 ( 24.052 28.398 -3.419) 37.372 16.650 ( 6.331 14.971 2.187) 16.401 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 4.866 0.033 1.747) 5.170 1.806 ( 2.571 2.968 3.213) 5.073 2.143 ( 14.854 9.666 -3.979) 18.164 2.435 ( 8.573 5.405 0.095) 10.135 3.069 ( 1.724 8.015 1.358) 8.310 3.158 ( 2.495 9.034 -2.425) 9.681 3.411 ( -8.814 10.611 0.515) 13.804 3.508 ( 0.474 0.287 0.469) 0.726 3.559 ( 0.171 0.727 0.671) 1.004 3.947 ( -3.825 -5.641 -1.436) 6.965 5.025 ( 8.450 6.440 -0.590) 10.641 5.208 ( 1.589 5.282 1.041) 5.613 5.249 ( -1.861 1.850 -0.041) 2.624 5.293 ( 1.515 3.714 1.134) 4.168 5.586 ( 5.261 -3.699 -0.675) 6.467 5.747 ( -0.636 -3.822 0.043) 3.874 6.420 ( 8.583 6.246 -1.098) 10.672 6.714 ( -1.684 3.734 1.184) 4.264 10.486 ( 8.273 -16.324 0.564) 18.309 11.224 ( -14.084 -17.745 -1.957) 22.739 11.242 ( 14.227 -21.307 0.907) 25.637 12.651 ( -29.338 -34.798 -0.607) 45.519 16.247 ( 17.475 26.203 -2.383) 31.586 16.724 ( 0.959 18.290 1.725) 18.397 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 3.906 1.229 3.655) 5.489 1.826 ( -0.730 2.189 3.651) 4.319 2.401 ( 10.279 7.595 -1.838) 12.912 2.516 ( -0.807 5.830 0.220) 5.890 3.126 ( 3.999 7.951 -0.653) 8.924 3.213 ( 0.284 7.278 -2.612) 7.737 3.258 ( -2.540 10.924 -0.404) 11.223 3.368 ( -7.901 6.234 -0.351) 10.071 3.699 ( 7.580 -4.411 -0.607) 8.791 3.840 ( -6.495 -5.202 -1.196) 8.407 5.137 ( 3.333 4.466 -0.652) 5.610 5.189 ( -2.311 2.811 -0.875) 3.743 5.269 ( 2.739 4.673 1.583) 5.643 5.307 ( -0.581 5.343 1.727) 5.645 5.681 ( 3.936 -3.173 -0.191) 5.060 5.733 ( -1.353 -3.487 -0.059) 3.741 6.566 ( 6.096 5.105 -0.146) 7.952 6.662 ( -3.644 4.491 0.565) 5.810 10.694 ( 12.094 -17.573 -0.850) 21.350 10.950 ( -13.468 -18.011 -1.602) 22.547 11.601 ( 21.623 -30.158 0.888) 37.120 12.087 ( -26.993 -34.592 0.148) 43.878 16.529 ( 11.013 23.802 -0.919) 26.243 16.686 ( -4.846 21.193 0.595) 21.749 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 3.715 3.715 1.042) 5.356 1.812 ( 3.828 3.828 2.806) 6.098 2.090 ( 13.223 13.223 -5.210) 19.412 2.382 ( 9.747 9.747 0.077) 13.784 3.154 ( 3.909 3.909 1.518) 5.733 3.239 ( -0.676 -0.676 0.012) 0.956 3.360 ( 8.480 8.480 -0.110) 11.993 3.655 ( -3.754 -3.754 2.079) 5.702 3.681 ( -2.312 -2.312 2.253) 3.971 3.898 ( -1.654 -1.654 -1.777) 2.937 4.994 ( 9.431 9.431 -1.401) 13.410 5.267 ( 5.311 5.311 3.059) 8.110 5.272 ( 0.840 0.840 -1.287) 1.751 5.392 ( -1.339 -1.339 -2.392) 3.051 5.414 ( 4.082 4.082 1.033) 5.864 5.707 ( -2.906 -2.906 0.555) 4.147 6.396 ( 8.329 8.329 -1.608) 11.888 6.772 ( 1.321 1.321 1.501) 2.396 10.195 ( -5.356 -5.356 1.628) 7.747 10.900 ( -3.030 -3.030 1.317) 4.483 11.183 ( -16.639 -16.639 -1.004) 23.552 12.595 ( -32.043 -32.043 -0.700) 45.322 16.336 ( 21.966 21.966 -3.013) 31.211 16.896 ( 9.681 9.681 2.487) 13.915 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 5.750 4.428 2.934) 7.828 1.877 ( 2.414 3.957 2.463) 5.249 2.353 ( 12.694 11.226 -3.418) 17.287 2.562 ( 7.469 7.204 0.706) 10.401 3.182 ( -0.005 3.752 1.475) 4.031 3.259 ( 2.884 0.923 -1.671) 3.459 3.497 ( 2.661 1.732 -0.112) 3.177 3.517 ( -7.624 -0.991 1.068) 7.762 3.619 ( -2.180 2.588 0.499) 3.420 3.853 ( -3.484 -3.406 -1.343) 5.054 5.154 ( 5.922 5.899 0.179) 8.360 5.288 ( -0.898 3.925 -1.683) 4.364 5.317 ( 2.143 4.501 -0.349) 4.998 5.400 ( 2.860 5.537 1.151) 6.337 5.532 ( 5.675 -0.947 0.823) 5.812 5.674 ( -0.539 -3.067 0.777) 3.209 6.550 ( 6.981 6.490 -0.800) 9.565 6.781 ( -0.514 2.773 1.073) 3.017 10.188 ( 4.515 -12.154 0.601) 12.979 10.869 ( -14.889 -17.477 0.005) 22.959 10.907 ( 3.947 -13.001 2.240) 13.770 11.978 ( -29.717 -32.726 -0.120) 44.205 16.704 ( 15.220 19.804 -2.020) 25.059 17.031 ( 3.871 12.598 2.012) 13.332 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 4.474 4.747 3.348) 7.331 1.895 ( -0.874 4.458 2.802) 5.337 2.566 ( 8.029 8.836 -0.580) 11.953 2.646 ( 0.319 7.084 0.923) 7.151 3.209 ( 3.248 1.287 0.024) 3.494 3.295 ( -2.476 1.006 -2.231) 3.481 3.384 ( -0.741 1.657 0.004) 1.815 3.457 ( -5.016 1.540 -1.479) 5.452 3.666 ( 4.794 1.116 -0.109) 4.924 3.765 ( -4.989 -1.989 -0.593) 5.404 5.223 ( 1.907 4.217 0.574) 4.664 5.256 ( -1.644 4.051 -0.101) 4.373 5.387 ( 3.620 6.423 -0.983) 7.438 5.429 ( -0.342 6.178 0.481) 6.206 5.625 ( 3.509 -1.775 1.006) 4.059 5.667 ( -0.804 -2.615 0.914) 2.885 6.670 ( 5.061 5.060 -0.076) 7.157 6.748 ( -2.800 3.919 0.557) 4.849 10.349 ( 10.879 -15.894 0.310) 19.263 10.592 ( -13.167 -17.250 0.459) 21.705 11.074 ( 13.372 -22.914 2.015) 26.607 11.443 ( -23.445 -30.072 0.864) 38.141 16.940 ( 8.612 17.553 -0.607) 19.562 17.048 ( -2.244 15.181 0.874) 15.371 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 6.006 6.006 3.200) 9.076 1.951 ( 3.171 3.171 1.923) 4.879 2.572 ( 10.405 10.405 -1.699) 14.813 2.703 ( 6.389 6.389 0.782) 9.070 3.203 ( -1.214 -1.214 -0.365) 1.756 3.283 ( 2.522 2.522 1.261) 3.783 3.427 ( -6.696 -6.696 1.416) 9.575 3.503 ( -1.716 -1.716 -2.578) 3.540 3.663 ( 2.126 2.126 0.277) 3.019 3.799 ( -2.555 -2.555 -0.855) 3.713 5.248 ( 3.503 3.503 2.556) 5.575 5.341 ( 0.500 0.500 0.244) 0.748 5.410 ( 4.919 4.919 -4.669) 8.378 5.488 ( 3.171 3.171 0.074) 4.485 5.566 ( 3.669 3.669 2.181) 5.628 5.642 ( 0.005 0.005 1.687) 1.687 6.668 ( 5.348 5.348 -0.423) 7.575 6.817 ( 0.795 0.795 0.843) 1.406 10.046 ( -1.850 -1.850 0.849) 2.751 10.549 ( -14.497 -14.497 1.850) 20.585 10.718 ( -5.928 -5.928 2.999) 8.904 11.371 ( -27.807 -27.807 0.337) 39.327 17.030 ( 13.049 13.049 -1.250) 18.497 17.220 ( 6.434 6.434 1.692) 9.256 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 4.007 5.519 2.634) 7.311 1.987 ( 0.087 4.398 1.992) 4.829 2.742 ( 6.003 8.566 0.501) 10.472 2.788 ( 1.457 6.888 0.928) 7.101 3.195 ( 1.472 -2.158 -0.300) 2.629 3.275 ( -5.722 -2.890 0.169) 6.413 3.362 ( 3.250 -2.104 0.323) 3.886 3.442 ( -4.040 -2.315 -1.944) 5.046 3.703 ( 2.007 1.742 -0.311) 2.676 3.748 ( -2.504 -0.387 -0.556) 2.594 5.298 ( 1.841 2.942 2.758) 4.433 5.328 ( -1.264 2.545 1.771) 3.348 5.492 ( 2.991 3.685 -3.763) 6.057 5.521 ( 0.112 2.681 -1.962) 3.324 5.635 ( 2.516 2.678 2.180) 4.273 5.654 ( 0.365 1.636 2.108) 2.693 6.758 ( 3.642 3.739 0.031) 5.220 6.810 ( -1.514 2.209 0.489) 2.723 10.107 ( 7.251 -7.860 1.691) 10.826 10.296 ( -11.214 -12.011 2.549) 16.629 10.692 ( 4.159 -15.394 2.540) 16.147 10.909 ( -17.783 -23.239 1.166) 29.285 17.223 ( 6.397 10.912 -0.206) 12.651 17.285 ( 0.087 8.740 0.872) 8.784 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 2.911 2.911 1.921) 4.543 2.050 ( 1.505 1.505 1.655) 2.697 2.885 ( 4.862 4.862 1.112) 6.966 2.897 ( 3.380 3.380 0.729) 4.835 3.155 ( -0.885 -0.885 -0.347) 1.298 3.193 ( -4.285 -4.285 0.234) 6.064 3.346 ( 0.709 0.709 0.925) 1.364 3.385 ( -2.886 -2.886 -0.502) 4.112 3.727 ( 0.799 0.799 -0.724) 1.342 3.739 ( -0.492 -0.492 -0.845) 1.095 5.336 ( 1.137 1.137 3.821) 4.145 5.349 ( -0.109 -0.109 3.472) 3.476 5.542 ( 1.558 1.558 -3.891) 4.471 5.551 ( 0.619 0.619 -3.312) 3.426 5.692 ( 2.031 2.031 1.944) 3.468 5.697 ( 1.473 1.473 2.021) 2.903 6.815 ( 1.934 1.934 0.195) 2.742 6.833 ( 0.120 0.120 0.368) 0.405 10.045 ( 1.145 1.145 3.279) 3.657 10.120 ( -6.049 -6.049 3.945) 9.420 10.486 ( -4.439 -4.439 1.987) 6.585 10.554 ( -11.461 -11.461 1.171) 16.251 17.374 ( 4.301 4.301 0.233) 6.087 17.394 ( 2.232 2.232 0.627) 3.218 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 1.202 ( -0.000 -0.000 -0.000) 0.000 1.202 ( 0.000 -0.000 -0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 -0.000) 0.000 3.188 ( -0.000 -0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.479 ( -0.000 0.000 -0.000) 0.000 3.479 ( 0.000 -0.000 -0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 5.065 ( -0.000 0.000 0.000) 0.000 5.836 ( 0.000 0.000 0.000) 0.000 5.836 ( -0.000 0.000 0.000) 0.000 5.882 ( 0.000 0.000 0.000) 0.000 7.398 ( -0.000 0.000 0.000) 0.000 10.876 ( 0.000 0.000 0.000) 0.000 11.010 ( -0.000 -0.000 0.000) 0.000 11.010 ( 0.000 0.000 0.000) 0.000 15.517 ( 0.000 0.000 0.000) 0.000 15.517 ( 0.000 0.000 0.000) 0.000 16.223 ( 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: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 18.219 0.000 0.000) 18.219 1.021 ( 18.481 0.000 0.000) 18.481 1.226 ( 2.413 0.000 -0.000) 2.413 1.305 ( 8.339 0.000 0.000) 8.339 1.907 ( 1.094 0.000 0.000) 1.094 2.199 ( -2.576 0.000 -0.000) 2.576 3.162 ( -2.604 0.000 0.000) 2.604 3.408 ( 17.907 0.000 0.000) 17.907 3.472 ( -0.725 0.000 -0.000) 0.725 3.614 ( 9.311 0.000 0.000) 9.311 3.720 ( 1.660 0.000 0.000) 1.660 4.592 ( 1.575 0.000 0.000) 1.575 4.759 ( 16.357 0.000 0.000) 16.357 4.978 ( -6.563 0.000 0.000) 6.563 5.817 ( -1.895 0.000 0.000) 1.895 5.852 ( 0.841 0.000 0.000) 0.841 5.870 ( -1.215 0.000 0.000) 1.215 7.237 ( -12.278 0.000 0.000) 12.278 10.851 ( -2.304 0.000 0.000) 2.304 11.091 ( 8.063 0.000 0.000) 8.063 11.650 ( 52.178 0.000 0.000) 52.178 15.184 ( -57.602 0.000 0.000) 57.602 15.466 ( -5.073 0.000 0.000) 5.073 15.710 ( -14.120 0.000 0.000) 14.120 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 4.789 0.000 0.000) 4.789 1.385 ( 15.968 0.000 0.000) 15.968 1.425 ( 22.659 0.000 -0.000) 22.659 1.434 ( 3.834 0.000 -0.000) 3.834 2.030 ( 11.361 0.000 0.000) 11.361 2.217 ( 4.737 0.000 -0.000) 4.737 3.084 ( -5.259 0.000 0.000) 5.259 3.450 ( -1.631 0.000 0.000) 1.631 3.643 ( 0.270 0.000 0.000) 0.270 3.768 ( 16.826 0.000 -0.000) 16.826 4.006 ( 19.345 0.000 0.000) 19.345 4.639 ( 3.202 0.000 0.000) 3.202 4.873 ( -3.356 0.000 0.000) 3.356 5.148 ( 21.508 0.000 0.000) 21.508 5.762 ( -3.666 0.000 0.000) 3.666 5.835 ( -2.327 0.000 0.000) 2.327 5.854 ( -0.640 0.000 0.000) 0.640 7.004 ( -10.669 0.000 0.000) 10.669 10.799 ( -2.418 0.000 0.000) 2.418 11.326 ( 15.480 0.000 0.000) 15.480 12.689 ( 48.590 0.000 0.000) 48.590 13.798 ( -65.706 0.000 0.000) 65.706 15.316 ( -10.079 0.000 0.000) 10.079 15.657 ( 0.729 0.000 0.000) 0.729 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 7.180 0.000 0.000) 7.180 1.501 ( 4.189 0.000 0.000) 4.189 1.631 ( 9.629 0.000 -0.000) 9.629 1.866 ( 21.302 0.000 -0.000) 21.302 2.281 ( 11.829 0.000 0.000) 11.829 2.357 ( 7.773 0.000 -0.000) 7.773 2.954 ( -7.848 0.000 0.000) 7.848 3.406 ( -2.865 0.000 0.000) 2.865 3.680 ( 3.350 0.000 0.000) 3.350 4.044 ( 10.473 0.000 0.000) 10.473 4.385 ( 18.091 0.000 0.000) 18.091 4.719 ( 4.816 0.000 0.000) 4.816 4.850 ( 0.961 0.000 0.000) 0.961 5.570 ( 19.688 0.000 0.000) 19.688 5.673 ( -5.209 0.000 0.000) 5.209 5.788 ( -1.565 0.000 0.000) 1.565 5.833 ( -1.209 0.000 0.000) 1.209 6.818 ( -8.039 0.000 0.000) 8.039 10.776 ( 0.536 0.000 0.000) 0.536 11.696 ( 21.587 0.000 0.000) 21.587 12.755 ( -39.660 0.000 0.000) 39.660 13.545 ( 38.110 0.000 0.000) 38.110 15.068 ( -14.915 0.000 0.000) 14.915 15.673 ( 0.400 0.000 0.000) 0.400 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 9.527 0.000 0.000) 9.527 1.622 ( 8.071 0.000 0.000) 8.071 1.809 ( 9.010 0.000 -0.000) 9.010 2.257 ( 17.885 0.000 0.000) 17.885 2.450 ( 4.877 0.000 0.000) 4.877 2.466 ( 2.331 0.000 -0.000) 2.331 2.777 ( -9.847 0.000 0.000) 9.847 3.333 ( -4.497 0.000 0.000) 4.497 3.768 ( 5.215 0.000 0.000) 5.215 4.172 ( 2.391 0.000 0.000) 2.391 4.706 ( 14.080 0.000 0.000) 14.080 4.829 ( 6.235 0.000 0.000) 6.235 4.908 ( 4.679 0.000 0.000) 4.679 5.557 ( -6.451 0.000 0.000) 6.451 5.718 ( -1.111 0.000 0.000) 1.111 5.813 ( -0.780 0.000 0.000) 0.780 5.972 ( 16.275 0.000 0.000) 16.275 6.686 ( -5.341 0.000 0.000) 5.341 10.835 ( 5.677 0.000 0.000) 5.677 12.162 ( -22.102 0.000 0.000) 22.102 12.170 ( 25.832 0.000 0.000) 25.832 14.219 ( 30.139 0.000 0.000) 30.139 14.726 ( -19.418 0.000 0.000) 19.418 15.659 ( -2.058 0.000 0.000) 2.058 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 11.505 0.000 0.000) 11.505 1.811 ( 10.479 0.000 0.000) 10.479 1.992 ( 9.052 0.000 0.000) 9.052 2.446 ( -3.812 0.000 0.000) 3.812 2.480 ( -1.416 0.000 -0.000) 1.416 2.499 ( -3.503 0.000 0.000) 3.503 2.642 ( 6.401 0.000 0.000) 6.401 3.225 ( -6.523 0.000 0.000) 6.523 3.874 ( 5.224 0.000 0.000) 5.224 4.156 ( -3.225 0.000 0.000) 3.225 4.937 ( 9.086 0.000 0.000) 9.086 4.964 ( 7.263 0.000 0.000) 7.263 5.011 ( 4.846 0.000 -0.000) 4.846 5.420 ( -7.333 0.000 0.000) 7.333 5.706 ( 0.321 0.000 0.000) 0.321 5.800 ( -0.725 0.000 0.000) 0.725 6.252 ( 11.655 0.000 0.000) 11.655 6.601 ( -3.515 0.000 0.000) 3.515 11.000 ( 10.754 0.000 0.000) 10.754 11.807 ( -15.155 0.000 0.000) 15.155 12.707 ( 27.950 0.000 0.000) 27.950 14.301 ( -23.338 0.000 0.000) 23.338 14.747 ( 23.180 0.000 0.000) 23.180 15.581 ( -5.978 0.000 0.000) 5.978 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 9.557 0.000 0.000) 9.557 2.033 ( 12.677 0.000 0.000) 12.677 2.122 ( 1.579 0.000 0.000) 1.579 2.286 ( -12.629 0.000 0.000) 12.629 2.364 ( -1.866 0.000 0.000) 1.866 2.415 ( -4.499 0.000 -0.000) 4.499 2.870 ( 11.483 0.000 0.000) 11.483 3.072 ( -8.906 0.000 0.000) 8.906 3.973 ( 4.896 0.000 0.000) 4.896 4.071 ( -4.862 0.000 0.000) 4.862 5.061 ( 3.408 0.000 0.000) 3.408 5.078 ( 1.554 0.000 -0.000) 1.554 5.114 ( 7.788 0.000 0.000) 7.788 5.269 ( -7.798 0.000 0.000) 7.798 5.732 ( 2.102 0.000 0.000) 2.102 5.775 ( -1.871 0.000 -0.000) 1.871 6.433 ( 6.751 0.000 0.000) 6.751 6.533 ( -3.739 0.000 0.000) 3.739 11.246 ( 13.575 0.000 0.000) 13.575 11.523 ( -14.040 0.000 0.000) 14.040 13.265 ( 28.014 0.000 0.000) 28.014 13.807 ( -26.339 0.000 0.000) 26.339 15.142 ( 16.727 0.000 0.000) 16.727 15.415 ( -10.943 0.000 0.000) 10.943 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 8.125 8.125 0.000) 11.491 1.296 ( 14.431 14.431 0.001) 20.408 1.303 ( 4.444 4.444 0.000) 6.285 1.317 ( 2.846 2.846 -0.001) 4.025 1.937 ( 4.376 4.376 0.000) 6.188 2.210 ( 2.789 2.789 -0.000) 3.945 3.281 ( 4.405 4.405 0.000) 6.229 3.444 ( 8.492 8.492 0.000) 12.010 3.542 ( -1.736 -1.736 0.000) 2.454 3.606 ( 4.872 4.872 0.000) 6.890 3.724 ( 4.437 4.437 0.000) 6.275 4.727 ( 6.277 6.277 0.000) 8.877 4.828 ( 11.922 11.922 0.000) 16.861 4.929 ( -3.877 -3.877 0.000) 5.483 5.758 ( -3.808 -3.808 0.000) 5.385 5.853 ( -1.692 -1.692 0.000) 2.393 5.893 ( 1.715 1.715 0.000) 2.425 7.142 ( -8.156 -8.156 0.000) 11.534 10.825 ( -2.127 -2.127 0.000) 3.008 11.003 ( -0.731 -0.731 0.000) 1.034 12.236 ( 44.701 44.701 0.000) 63.217 14.626 ( -52.647 -52.647 0.000) 74.454 15.317 ( -10.013 -10.013 0.000) 14.160 15.750 ( 3.909 3.909 0.000) 5.528 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 20.278 -1.558 0.000) 20.337 1.337 ( 2.194 2.188 0.000) 3.099 1.427 ( 5.087 0.871 0.000) 5.161 1.516 ( 7.820 1.986 -0.000) 8.068 2.114 ( 12.711 8.523 0.000) 15.304 2.346 ( 10.147 11.851 -0.000) 15.602 3.241 ( -5.196 13.904 0.000) 14.844 3.483 ( -1.880 -2.848 0.000) 3.413 3.628 ( -1.174 5.432 0.000) 5.557 3.738 ( 16.313 -2.684 0.000) 16.532 4.000 ( 18.646 0.182 0.000) 18.647 4.793 ( 2.853 12.227 0.000) 12.556 4.866 ( -1.865 -0.439 0.000) 1.916 5.194 ( 21.139 5.357 0.000) 21.807 5.677 ( -4.292 -5.994 0.000) 7.372 5.806 ( -2.936 -2.768 0.000) 4.035 5.903 ( -0.612 2.525 0.000) 2.598 6.966 ( -8.828 -3.595 0.000) 9.532 10.776 ( -2.523 -2.264 0.000) 3.390 11.116 ( 11.391 -13.654 0.000) 17.781 13.135 ( 43.201 36.246 0.000) 56.392 13.492 ( -54.178 -27.968 0.000) 60.971 15.090 ( -13.133 -16.730 0.000) 21.269 15.834 ( 4.085 12.028 0.000) 12.703 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 6.274 -0.097 0.000) 6.275 1.528 ( 5.434 2.927 0.000) 6.172 1.605 ( 7.330 -2.326 -0.000) 7.690 1.739 ( 19.807 -7.244 -0.000) 21.090 2.374 ( 11.843 9.220 0.000) 15.009 2.549 ( 8.863 14.216 0.000) 16.752 3.112 ( -7.673 14.502 0.000) 16.407 3.464 ( -1.101 1.853 0.000) 2.156 3.613 ( 0.754 -1.806 0.000) 1.957 4.015 ( 10.717 -2.827 0.000) 11.084 4.372 ( 17.906 -0.501 0.000) 17.913 4.859 ( 3.836 11.422 0.000) 12.049 4.865 ( 1.883 1.703 0.000) 2.539 5.589 ( -4.648 -6.637 0.000) 8.103 5.608 ( 19.350 4.054 0.000) 19.770 5.748 ( -2.147 -3.921 0.000) 4.470 5.875 ( -2.016 2.325 0.000) 3.078 6.807 ( -7.007 -1.019 0.000) 7.081 10.746 ( 0.058 -3.057 0.000) 3.057 11.426 ( 19.279 -21.117 0.000) 28.594 12.606 ( -34.946 -14.173 0.000) 37.711 13.917 ( 35.617 31.396 0.000) 47.480 14.792 ( -16.980 -21.718 0.000) 27.568 15.899 ( 2.268 16.793 0.000) 16.946 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 11.132 1.146 0.000) 11.191 1.649 ( 6.747 2.442 0.000) 7.175 1.737 ( 7.075 -6.201 -0.000) 9.408 2.122 ( 16.992 -5.997 0.000) 18.019 2.544 ( 5.050 9.220 0.000) 10.512 2.674 ( 4.060 13.035 0.000) 13.652 2.941 ( -9.444 15.262 0.000) 17.948 3.405 ( -4.756 6.368 0.000) 7.948 3.681 ( 5.538 -7.315 0.000) 9.175 4.144 ( 2.299 -2.713 0.000) 3.556 4.688 ( 13.605 -0.441 0.000) 13.612 4.938 ( 5.092 3.036 0.000) 5.928 4.947 ( 5.109 9.248 0.000) 10.565 5.492 ( -5.219 -5.582 0.000) 7.642 5.693 ( -1.254 -2.647 0.000) 2.929 5.835 ( -1.675 1.305 0.000) 2.123 5.982 ( 16.265 1.547 0.000) 16.338 6.691 ( -4.743 0.596 0.000) 4.781 10.794 ( 5.021 -4.243 0.000) 6.574 11.862 ( 24.296 -25.643 0.000) 35.325 12.069 ( -20.672 -9.124 0.000) 22.596 14.417 ( -20.846 -25.479 0.000) 32.920 14.554 ( 28.799 28.712 0.000) 40.666 15.915 ( -0.893 20.063 0.000) 20.083 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 7.182 0.032 0.000) 7.182 1.846 ( 13.979 3.265 0.000) 14.355 1.879 ( 6.624 -8.185 0.000) 10.529 2.363 ( 6.052 -2.884 0.000) 6.704 2.585 ( -0.382 10.050 0.000) 10.057 2.739 ( -8.846 17.399 0.000) 19.518 2.761 ( 4.629 9.463 0.000) 10.534 3.285 ( -7.156 5.674 0.000) 9.133 3.803 ( 6.280 -6.439 0.000) 8.994 4.125 ( -3.489 -3.030 0.000) 4.621 4.907 ( 8.663 -0.307 0.000) 8.668 5.041 ( 4.471 2.989 -0.000) 5.378 5.058 ( 5.773 6.089 0.000) 8.390 5.380 ( -6.001 -3.517 0.000) 6.956 5.692 ( 1.155 -1.464 0.000) 1.865 5.811 ( -1.008 0.586 0.000) 1.166 6.259 ( 11.511 0.935 0.000) 11.549 6.613 ( -3.402 1.310 0.000) 3.646 10.946 ( 10.103 -5.535 0.000) 11.520 11.729 ( -14.794 -7.754 0.000) 16.703 12.374 ( 27.005 -28.449 0.000) 39.226 13.968 ( -24.241 -28.147 0.000) 37.147 15.061 ( 22.346 26.902 0.000) 34.972 15.856 ( -5.189 22.362 0.000) 22.956 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 5.160 -4.498 0.000) 6.845 1.963 ( 1.023 -8.475 0.000) 8.537 2.127 ( 13.842 4.771 0.000) 14.641 2.353 ( -6.988 1.910 0.000) 7.244 2.556 ( -1.732 12.842 -0.000) 12.959 2.568 ( -4.817 17.641 0.000) 18.287 2.931 ( 10.000 5.652 0.000) 11.487 3.124 ( -9.069 4.843 0.000) 10.281 3.922 ( 5.740 -4.839 0.000) 7.507 4.032 ( -5.357 -3.684 0.000) 6.501 5.043 ( 5.132 -0.373 0.000) 5.145 5.093 ( 0.364 1.543 -0.000) 1.585 5.161 ( 4.589 3.152 0.000) 5.568 5.260 ( -5.747 -0.682 0.000) 5.787 5.733 ( 2.712 0.004 0.000) 2.712 5.783 ( -1.991 0.500 -0.000) 2.052 6.440 ( 6.888 0.876 0.000) 6.944 6.544 ( -3.938 1.214 0.000) 4.121 11.181 ( 13.098 -6.616 0.000) 14.675 11.449 ( -13.770 -7.287 0.000) 15.580 12.920 ( 27.693 -29.781 0.000) 40.667 13.461 ( -26.663 -29.645 0.000) 39.871 15.442 ( 16.115 25.465 0.000) 30.136 15.704 ( -10.334 24.060 0.000) 26.185 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 1.345 1.345 0.000) 1.903 1.391 ( 12.454 12.454 0.000) 17.613 1.501 ( 5.090 5.090 0.000) 7.198 1.522 ( -0.210 -0.210 -0.000) 0.297 2.350 ( 14.227 14.227 0.000) 20.120 2.609 ( 12.836 12.836 0.000) 18.153 3.384 ( -3.808 -3.808 0.000) 5.385 3.500 ( 6.028 6.028 0.000) 8.524 3.722 ( 5.579 5.579 -0.000) 7.890 3.766 ( 2.625 2.625 0.000) 3.712 4.090 ( 11.409 11.409 0.000) 16.135 4.870 ( 1.227 1.227 0.000) 1.735 4.992 ( 6.574 6.574 0.000) 9.296 5.400 ( 15.077 15.077 0.000) 21.322 5.557 ( -5.884 -5.884 0.000) 8.321 5.733 ( -4.266 -4.266 0.000) 6.033 5.925 ( -0.431 -0.431 0.000) 0.610 6.877 ( -4.927 -4.927 0.000) 6.968 10.710 ( -4.120 -4.120 0.000) 5.827 10.960 ( -0.877 -0.877 0.000) 1.240 12.846 ( -33.557 -33.557 0.000) 47.457 13.896 ( 37.954 37.954 0.000) 53.675 14.729 ( -19.530 -19.530 0.000) 27.620 16.058 ( 10.143 10.143 0.000) 14.344 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 7.477 3.048 0.000) 8.074 1.538 ( 2.356 -3.195 -0.000) 3.970 1.603 ( 5.210 4.243 0.000) 6.719 1.718 ( 18.889 5.274 0.000) 19.612 2.623 ( 11.943 14.951 0.000) 19.136 2.812 ( 7.327 11.381 0.000) 13.536 3.368 ( 2.362 -6.600 0.000) 7.010 3.450 ( -6.553 17.457 0.000) 18.647 3.728 ( -4.755 7.623 0.000) 8.984 3.938 ( 10.660 -4.576 0.000) 11.601 4.396 ( 16.846 3.880 0.000) 17.287 4.924 ( 4.206 4.281 0.000) 6.001 5.081 ( 3.169 9.731 0.000) 10.235 5.451 ( -4.651 -6.686 0.000) 8.144 5.641 ( -2.146 -6.281 0.000) 6.638 5.742 ( 15.720 9.281 0.000) 18.256 5.891 ( -2.682 -0.866 0.000) 2.818 6.785 ( -4.181 -1.068 0.000) 4.315 10.644 ( -1.783 -7.498 0.000) 7.707 11.063 ( 10.443 -12.502 0.000) 16.289 12.250 ( -25.732 -20.191 0.000) 32.708 14.315 ( -22.213 -25.636 0.000) 33.921 14.599 ( 32.635 34.925 0.000) 47.800 16.228 ( 6.843 15.476 0.000) 16.921 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 5.651 -4.428 0.000) 7.179 1.646 ( 13.101 4.864 -0.000) 13.975 1.707 ( 5.284 3.253 0.000) 6.205 2.085 ( 17.035 2.163 0.000) 17.171 2.791 ( 4.901 14.665 0.000) 15.463 2.906 ( 2.695 10.127 0.000) 10.480 3.295 ( -8.796 18.337 0.000) 20.337 3.463 ( 5.734 -5.012 0.000) 7.616 3.614 ( -5.592 4.929 0.000) 7.454 4.067 ( 2.141 -4.934 0.000) 5.378 4.707 ( 13.860 2.624 0.000) 14.107 5.029 ( 5.804 5.975 0.000) 8.329 5.131 ( 2.048 8.523 0.000) 8.766 5.372 ( -3.449 -5.764 0.000) 6.717 5.608 ( 0.067 -5.774 0.000) 5.774 5.836 ( -2.454 -1.515 0.000) 2.884 6.054 ( 14.434 5.807 0.000) 15.559 6.713 ( -3.076 1.691 0.000) 3.510 10.657 ( 3.315 -9.907 0.000) 10.447 11.350 ( 18.041 -22.583 0.000) 28.904 11.823 ( -17.887 -14.964 0.000) 23.322 13.847 ( -24.892 -30.666 0.000) 39.498 15.187 ( 26.581 32.643 0.000) 42.097 16.323 ( 2.556 19.748 0.000) 19.912 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 6.270 -4.663 -0.000) 7.814 1.800 ( 4.182 1.253 0.000) 4.366 1.941 ( 15.558 6.394 0.000) 16.820 2.354 ( 9.064 1.978 0.000) 9.277 2.840 ( 0.882 14.412 0.000) 14.439 2.955 ( 3.282 9.368 0.000) 9.926 3.108 ( -9.764 18.377 0.000) 20.810 3.420 ( -8.149 7.075 0.000) 10.792 3.656 ( 7.448 -7.392 0.000) 10.494 4.042 ( -3.939 -5.137 0.000) 6.473 4.932 ( 8.766 2.846 0.000) 9.216 5.124 ( 3.131 5.150 0.000) 6.027 5.171 ( 2.215 4.928 0.000) 5.403 5.308 ( -3.050 -2.954 0.000) 4.246 5.646 ( 3.404 -3.107 0.000) 4.609 5.802 ( -1.042 -1.676 0.000) 1.973 6.304 ( 10.720 3.836 0.000) 11.386 6.656 ( -2.935 3.045 0.000) 4.229 10.777 ( 8.614 -11.615 0.000) 14.460 11.511 ( -14.208 -13.758 0.000) 19.778 11.762 ( 23.135 -30.162 0.000) 38.013 13.332 ( -26.883 -34.264 0.000) 43.551 15.653 ( 20.402 30.469 0.000) 36.669 16.324 ( -2.542 23.138 0.000) 23.277 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 3.067 -3.650 -0.000) 4.767 1.858 ( 1.347 -1.287 0.000) 1.863 2.235 ( 13.107 6.327 0.000) 14.554 2.412 ( -3.546 4.191 0.000) 5.490 2.857 ( 1.562 15.852 0.000) 15.928 2.934 ( -6.766 17.993 0.000) 19.223 3.065 ( 7.791 7.270 0.000) 10.656 3.242 ( -9.390 6.449 0.000) 11.391 3.804 ( 7.110 -6.435 0.000) 9.589 3.937 ( -6.234 -5.601 0.000) 8.380 5.063 ( 4.890 2.330 0.000) 5.417 5.135 ( -2.041 2.364 0.000) 3.123 5.219 ( 2.388 2.835 0.000) 3.707 5.259 ( -1.864 1.211 0.000) 2.222 5.722 ( 3.706 -1.394 0.000) 3.959 5.778 ( -1.839 -1.295 0.000) 2.249 6.479 ( 6.991 3.209 0.000) 7.692 6.588 ( -4.215 3.283 0.000) 5.343 10.986 ( 12.080 -12.831 0.000) 17.622 11.241 ( -13.283 -13.478 0.000) 18.923 12.255 ( 26.226 -34.617 0.000) 43.430 12.790 ( -27.461 -35.832 0.000) 45.145 15.996 ( 14.212 28.267 0.000) 31.639 16.218 ( -8.201 25.896 0.000) 27.164 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 1.227 1.227 0.000) 1.735 1.558 ( 9.252 9.252 -0.000) 13.084 1.688 ( 4.294 4.294 0.000) 6.073 1.911 ( 13.103 13.103 0.000) 18.531 2.919 ( 13.416 13.416 0.000) 18.973 2.986 ( 6.217 6.217 0.000) 8.793 3.280 ( -1.546 -1.546 0.000) 2.187 3.696 ( 2.915 2.915 0.000) 4.123 3.799 ( -0.987 -0.987 0.000) 1.396 3.880 ( 1.945 1.945 -0.000) 2.750 4.552 ( 11.445 11.445 0.000) 16.185 5.034 ( 6.603 6.603 0.000) 9.338 5.231 ( 5.422 5.422 0.000) 7.667 5.339 ( -4.357 -4.357 0.000) 6.161 5.517 ( -5.303 -5.303 0.000) 7.499 5.846 ( -3.289 -3.289 0.000) 4.652 5.963 ( 12.238 12.238 0.000) 17.307 6.767 ( -0.692 -0.692 0.000) 0.979 10.483 ( -6.946 -6.946 0.000) 9.823 10.951 ( 0.002 0.002 0.000) 0.002 11.852 ( -19.156 -19.156 0.000) 27.091 13.786 ( -27.619 -27.619 0.000) 39.059 15.253 ( 30.472 30.472 0.000) 43.094 16.497 ( 11.410 11.410 0.000) 16.136 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 5.230 0.890 0.000) 5.306 1.769 ( 4.634 4.126 0.000) 6.205 1.798 ( 13.630 9.307 0.000) 16.504 2.193 ( 14.226 8.155 0.000) 16.398 3.071 ( 2.761 6.520 0.000) 7.080 3.084 ( 2.780 13.822 -0.000) 14.099 3.348 ( 8.179 -4.770 0.000) 9.468 3.602 ( -8.336 11.084 0.000) 13.869 3.713 ( -6.826 2.728 0.000) 7.351 3.957 ( 1.867 -5.762 -0.000) 6.056 4.803 ( 12.660 7.176 0.000) 14.552 5.165 ( 5.743 7.434 0.000) 9.394 5.278 ( -0.857 6.469 0.000) 6.525 5.284 ( -1.111 -2.775 -0.000) 2.989 5.483 ( 2.675 -6.238 0.000) 6.788 5.781 ( -2.740 -3.590 0.000) 4.516 6.203 ( 11.465 8.718 0.000) 14.403 6.753 ( -0.897 2.080 0.000) 2.265 10.414 ( 0.308 -13.084 0.000) 13.088 11.030 ( 7.688 -10.020 0.000) 12.630 11.502 ( -16.183 -16.826 0.000) 23.345 13.223 ( -28.989 -31.986 0.000) 43.168 15.799 ( 24.458 28.453 0.000) 37.521 16.674 ( 6.280 15.323 0.000) 16.560 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 6.504 0.785 -0.000) 6.551 1.839 ( 2.647 2.677 0.000) 3.765 2.100 ( 15.607 9.628 0.000) 18.338 2.434 ( 9.100 5.760 0.000) 10.770 3.101 ( 0.250 10.369 0.000) 10.372 3.117 ( 2.555 6.917 -0.000) 7.374 3.417 ( -9.746 11.592 0.000) 15.145 3.512 ( 2.743 -0.877 0.000) 2.880 3.566 ( -3.001 1.628 0.000) 3.414 3.931 ( -3.854 -5.652 0.000) 6.841 5.019 ( 8.531 5.913 0.000) 10.380 5.212 ( -0.727 2.675 0.000) 2.772 5.254 ( -0.217 3.649 0.000) 3.655 5.306 ( 2.331 3.828 0.000) 4.482 5.578 ( 5.650 -3.286 0.000) 6.537 5.748 ( -0.735 -3.479 0.000) 3.555 6.409 ( 9.182 6.388 0.000) 11.185 6.726 ( -2.002 3.709 0.000) 4.215 10.492 ( 7.299 -16.230 0.000) 17.795 11.203 ( -14.175 -16.751 0.000) 21.944 11.252 ( 14.668 -20.653 0.000) 25.332 12.645 ( -28.997 -34.538 0.000) 45.096 16.222 ( 18.168 26.276 0.000) 31.946 16.742 ( 0.521 18.601 0.000) 18.608 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 4.261 1.090 -0.000) 4.399 1.864 ( -0.382 1.830 0.000) 1.870 2.381 ( 11.631 8.341 0.000) 14.313 2.517 ( -1.345 6.304 0.000) 6.446 3.123 ( 2.507 9.534 0.000) 9.858 3.182 ( 1.630 5.891 0.000) 6.113 3.254 ( -3.229 11.462 0.000) 11.908 3.364 ( -8.663 5.661 0.000) 10.349 3.693 ( 7.282 -4.075 0.000) 8.344 3.827 ( -6.218 -4.942 0.000) 7.943 5.131 ( 3.245 4.364 0.000) 5.438 5.180 ( -2.110 2.599 0.000) 3.348 5.285 ( 2.743 4.091 0.000) 4.926 5.325 ( -0.677 5.112 0.000) 5.157 5.679 ( 4.095 -2.663 0.000) 4.885 5.733 ( -1.387 -3.012 0.000) 3.316 6.564 ( 6.513 5.143 0.000) 8.299 6.668 ( -3.974 4.510 0.000) 6.011 10.684 ( 11.537 -16.992 0.000) 20.538 10.932 ( -13.180 -16.998 0.000) 21.509 11.610 ( 21.366 -29.515 0.000) 36.436 12.089 ( -26.546 -34.160 0.000) 43.262 16.519 ( 11.845 23.936 0.000) 26.706 16.692 ( -5.581 21.415 0.000) 22.130 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 5.078 5.078 0.000) 7.181 1.841 ( 3.491 3.491 0.000) 4.937 2.034 ( 13.631 13.631 0.000) 19.278 2.383 ( 10.281 10.281 0.000) 14.540 3.170 ( 3.713 3.713 0.000) 5.251 3.240 ( -0.808 -0.808 0.000) 1.143 3.359 ( 8.132 8.132 0.000) 11.500 3.677 ( -3.905 -3.905 0.000) 5.523 3.705 ( -3.192 -3.192 0.000) 4.515 3.878 ( -1.594 -1.594 -0.000) 2.254 4.979 ( 9.858 9.858 -0.000) 13.941 5.258 ( 0.349 0.349 0.000) 0.494 5.312 ( 6.357 6.357 0.000) 8.990 5.354 ( -2.279 -2.279 -0.000) 3.223 5.425 ( 4.429 4.429 0.000) 6.264 5.713 ( -2.763 -2.763 0.000) 3.908 6.380 ( 8.780 8.780 0.000) 12.417 6.787 ( 1.123 1.123 0.000) 1.588 10.212 ( -5.997 -5.997 0.000) 8.481 10.914 ( -2.333 -2.333 0.000) 3.300 11.173 ( -16.088 -16.088 0.000) 22.752 12.588 ( -31.803 -31.803 0.000) 44.976 16.304 ( 22.345 22.345 0.000) 31.600 16.922 ( 9.636 9.636 0.000) 13.627 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 6.339 4.806 0.000) 7.955 1.902 ( 2.397 3.558 0.000) 4.290 2.316 ( 14.117 11.826 0.000) 18.416 2.569 ( 7.658 7.462 0.000) 10.692 3.211 ( -1.013 1.155 0.000) 1.536 3.229 ( 2.501 4.417 0.000) 5.075 3.495 ( 3.377 -0.006 0.000) 3.377 3.531 ( -8.877 -0.375 -0.000) 8.884 3.622 ( -3.092 2.535 0.000) 3.998 3.839 ( -3.110 -3.211 0.000) 4.470 5.159 ( 7.142 7.777 0.000) 10.559 5.264 ( -0.080 3.240 0.000) 3.241 5.316 ( 0.176 2.350 0.000) 2.356 5.412 ( 3.285 5.356 0.000) 6.283 5.541 ( 5.817 0.183 0.000) 5.820 5.682 ( -0.452 -2.638 0.000) 2.676 6.541 ( 7.377 6.668 0.000) 9.944 6.792 ( -0.750 2.685 0.000) 2.787 10.195 ( 4.115 -12.133 0.000) 12.812 10.869 ( -14.473 -16.381 0.000) 21.859 10.931 ( 4.199 -12.363 0.000) 13.057 11.977 ( -29.306 -32.493 0.000) 43.757 16.683 ( 15.888 20.110 0.000) 25.629 17.052 ( 3.424 12.589 0.000) 13.046 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 4.281 4.399 0.000) 6.138 1.924 ( -0.520 3.949 0.000) 3.983 2.560 ( 9.466 9.519 0.000) 13.424 2.655 ( 0.201 7.326 0.000) 7.328 3.216 ( 1.870 0.718 -0.000) 2.003 3.265 ( -0.373 2.593 0.000) 2.619 3.387 ( -3.003 1.649 -0.000) 3.426 3.440 ( -5.420 1.070 0.000) 5.524 3.664 ( 4.721 1.155 0.000) 4.861 3.759 ( -4.636 -1.756 0.000) 4.957 5.232 ( 1.365 5.698 -0.000) 5.859 5.253 ( -0.909 4.690 -0.000) 4.777 5.376 ( 4.342 4.501 0.000) 6.253 5.435 ( -1.046 5.140 0.000) 5.245 5.636 ( 3.514 -1.003 0.000) 3.654 5.677 ( -0.733 -2.036 0.000) 2.164 6.669 ( 5.416 5.102 0.000) 7.441 6.754 ( -3.095 3.897 0.000) 4.976 10.352 ( 10.922 -15.233 0.000) 18.744 10.596 ( -13.156 -16.100 0.000) 20.791 11.096 ( 12.927 -22.407 0.000) 25.868 11.452 ( -22.793 -29.778 0.000) 37.500 16.934 ( 9.421 17.745 0.000) 20.091 17.057 ( -2.976 15.255 0.000) 15.542 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 5.825 5.825 0.000) 8.238 1.971 ( 3.033 3.033 0.000) 4.289 2.554 ( 11.649 11.649 0.000) 16.474 2.711 ( 6.321 6.321 0.000) 8.939 3.199 ( -1.265 -1.265 0.000) 1.789 3.298 ( 2.595 2.595 0.000) 3.671 3.442 ( -6.918 -6.918 0.000) 9.784 3.474 ( -2.226 -2.226 0.000) 3.148 3.666 ( 1.897 1.897 0.000) 2.682 3.790 ( -2.358 -2.358 0.000) 3.335 5.309 ( 6.410 6.410 -0.000) 9.065 5.327 ( 2.388 2.388 0.000) 3.377 5.344 ( 1.310 1.310 0.000) 1.852 5.488 ( 2.065 2.065 0.000) 2.920 5.588 ( 3.864 3.864 0.000) 5.465 5.660 ( 0.437 0.437 0.000) 0.618 6.664 ( 5.566 5.566 0.000) 7.871 6.826 ( 0.648 0.648 0.000) 0.917 10.054 ( -1.589 -1.589 0.000) 2.247 10.569 ( -13.718 -13.718 0.000) 19.400 10.750 ( -5.793 -5.793 0.000) 8.193 11.375 ( -27.526 -27.526 0.000) 38.928 17.017 ( 13.550 13.550 0.000) 19.163 17.238 ( 6.115 6.115 0.000) 8.647 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 3.589 5.073 0.000) 6.214 2.008 ( 0.303 4.079 0.000) 4.090 2.748 ( 6.872 9.047 0.000) 11.361 2.797 ( 1.671 6.692 0.000) 6.897 3.193 ( 1.471 -2.306 0.000) 2.735 3.277 ( -6.084 -1.988 0.000) 6.401 3.367 ( 1.820 -1.671 0.000) 2.470 3.419 ( -2.992 -2.166 0.000) 3.694 3.700 ( 1.741 1.593 0.000) 2.359 3.741 ( -2.391 -0.587 0.000) 2.462 5.343 ( 0.413 4.969 0.000) 4.986 5.349 ( 0.090 4.332 -0.000) 4.333 5.438 ( 4.676 1.695 0.000) 4.973 5.497 ( -1.209 0.901 0.000) 1.508 5.658 ( 2.467 2.911 0.000) 3.816 5.676 ( 0.437 2.040 0.000) 2.087 6.759 ( 3.887 3.811 0.000) 5.444 6.815 ( -1.729 2.162 0.000) 2.768 10.124 ( 7.837 -7.061 0.000) 10.548 10.323 ( -11.349 -10.971 0.000) 15.785 10.720 ( 3.557 -15.369 0.000) 15.775 10.922 ( -17.098 -23.226 0.000) 28.841 17.221 ( 6.989 11.140 0.000) 13.151 17.294 ( -0.445 8.667 0.000) 8.678 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 2.623 2.623 0.000) 3.709 2.067 ( 1.484 1.484 0.000) 2.098 2.896 ( 4.903 4.903 0.000) 6.934 2.905 ( 3.527 3.527 0.000) 4.988 3.151 ( -0.856 -0.856 0.000) 1.211 3.196 ( -4.685 -4.685 0.000) 6.625 3.358 ( 0.437 0.437 0.000) 0.618 3.378 ( -1.667 -1.667 0.000) 2.357 3.720 ( 0.567 0.567 0.000) 0.802 3.730 ( -0.526 -0.526 0.000) 0.744 5.404 ( 1.165 1.165 0.000) 1.647 5.404 ( 1.118 1.118 -0.000) 1.581 5.471 ( 1.884 1.884 -0.000) 2.664 5.496 ( -0.549 -0.549 0.000) 0.776 5.715 ( 1.979 1.979 0.000) 2.799 5.720 ( 1.410 1.410 0.000) 1.994 6.817 ( 2.027 2.027 0.000) 2.867 6.837 ( 0.041 0.041 0.000) 0.058 10.079 ( 1.980 1.980 0.000) 2.800 10.162 ( -5.757 -5.757 0.000) 8.142 10.508 ( -5.020 -5.020 0.000) 7.099 10.566 ( -11.330 -11.330 0.000) 16.023 17.376 ( 4.531 4.531 0.000) 6.408 17.401 ( 2.051 2.051 0.000) 2.900 =================== 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 10.0 316.889 316.889 309.568 0.000 0.000 0.000 3/24336 20.0 106.428 106.428 73.072 0.000 0.000 0.000 3/24336 30.0 59.112 59.112 32.898 0.000 0.000 0.000 3/24336 40.0 40.462 40.462 20.317 0.000 0.000 0.000 3/24336 50.0 30.505 30.505 14.472 0.000 0.000 0.000 3/24336 60.0 24.440 24.440 11.178 0.000 0.000 0.000 3/24336 70.0 20.439 20.439 9.095 0.000 0.000 0.000 3/24336 80.0 17.639 17.639 7.667 0.000 0.000 0.000 3/24336 90.0 15.583 15.583 6.631 0.000 0.000 0.000 3/24336 100.0 14.012 14.012 5.845 -0.000 0.000 0.000 3/24336 110.0 12.770 12.770 5.229 -0.000 0.000 0.000 3/24336 120.0 11.761 11.761 4.732 -0.000 0.000 0.000 3/24336 130.0 10.921 10.921 4.322 -0.000 0.000 0.000 3/24336 140.0 10.209 10.209 3.980 -0.000 0.000 0.000 3/24336 150.0 9.595 9.595 3.688 -0.000 0.000 0.000 3/24336 160.0 9.058 9.058 3.437 -0.000 0.000 0.000 3/24336 170.0 8.584 8.584 3.218 -0.000 0.000 0.000 3/24336 180.0 8.160 8.160 3.026 -0.000 0.000 0.000 3/24336 190.0 7.779 7.779 2.856 -0.000 0.000 0.000 3/24336 200.0 7.434 7.434 2.705 -0.000 0.000 0.000 3/24336 210.0 7.120 7.120 2.569 -0.000 0.000 0.000 3/24336 220.0 6.832 6.832 2.446 -0.000 0.000 0.000 3/24336 230.0 6.567 6.567 2.334 -0.000 0.000 0.000 3/24336 240.0 6.322 6.322 2.233 -0.000 0.000 0.000 3/24336 250.0 6.095 6.095 2.140 -0.000 0.000 0.000 3/24336 260.0 5.883 5.883 2.054 -0.000 0.000 0.000 3/24336 270.0 5.686 5.686 1.975 -0.000 0.000 0.000 3/24336 280.0 5.502 5.502 1.903 -0.000 0.000 0.000 3/24336 290.0 5.329 5.329 1.835 -0.000 0.000 0.000 3/24336 300.0 5.167 5.167 1.772 -0.000 0.000 0.000 3/24336 310.0 5.014 5.014 1.713 -0.000 0.000 0.000 3/24336 320.0 4.870 4.870 1.658 -0.000 0.000 0.000 3/24336 330.0 4.733 4.733 1.607 -0.000 0.000 0.000 3/24336 340.0 4.604 4.604 1.559 -0.000 0.000 0.000 3/24336 350.0 4.482 4.482 1.513 -0.000 0.000 0.000 3/24336 360.0 4.366 4.366 1.470 -0.000 0.000 0.000 3/24336 370.0 4.256 4.256 1.430 -0.000 0.000 0.000 3/24336 380.0 4.151 4.151 1.391 -0.000 0.000 0.000 3/24336 390.0 4.051 4.051 1.355 -0.000 0.000 0.000 3/24336 400.0 3.956 3.956 1.321 -0.000 0.000 0.000 3/24336 410.0 3.865 3.865 1.288 -0.000 0.000 0.000 3/24336 420.0 3.778 3.778 1.257 -0.000 0.000 0.000 3/24336 430.0 3.695 3.695 1.227 -0.000 0.000 0.000 3/24336 440.0 3.615 3.615 1.199 -0.000 0.000 0.000 3/24336 450.0 3.539 3.539 1.172 -0.000 0.000 0.000 3/24336 460.0 3.466 3.466 1.146 -0.000 0.000 0.000 3/24336 470.0 3.395 3.395 1.121 -0.000 0.000 0.000 3/24336 480.0 3.328 3.328 1.098 -0.000 0.000 0.000 3/24336 490.0 3.263 3.263 1.075 -0.000 0.000 0.000 3/24336 500.0 3.200 3.200 1.053 -0.000 0.000 0.000 3/24336 510.0 3.140 3.140 1.033 -0.000 0.000 0.000 3/24336 520.0 3.082 3.082 1.013 -0.000 0.000 0.000 3/24336 530.0 3.026 3.026 0.993 -0.000 0.000 0.000 3/24336 540.0 2.972 2.972 0.975 -0.000 0.000 0.000 3/24336 550.0 2.920 2.920 0.957 -0.000 0.000 0.000 3/24336 560.0 2.870 2.870 0.940 -0.000 0.000 0.000 3/24336 570.0 2.821 2.821 0.923 -0.000 0.000 0.000 3/24336 580.0 2.774 2.774 0.907 -0.000 0.000 0.000 3/24336 590.0 2.729 2.729 0.892 -0.000 0.000 0.000 3/24336 600.0 2.685 2.685 0.877 -0.000 0.000 0.000 3/24336 610.0 2.642 2.642 0.862 -0.000 0.000 0.000 3/24336 620.0 2.601 2.601 0.848 -0.000 0.000 0.000 3/24336 630.0 2.561 2.561 0.835 -0.000 0.000 0.000 3/24336 640.0 2.522 2.522 0.821 -0.000 0.000 0.000 3/24336 650.0 2.484 2.484 0.809 -0.000 0.000 0.000 3/24336 660.0 2.447 2.447 0.796 -0.000 0.000 0.000 3/24336 670.0 2.412 2.412 0.784 -0.000 0.000 0.000 3/24336 680.0 2.377 2.377 0.773 -0.000 0.000 0.000 3/24336 690.0 2.344 2.344 0.762 -0.000 0.000 0.000 3/24336 700.0 2.311 2.311 0.751 -0.000 0.000 0.000 3/24336 710.0 2.279 2.279 0.740 -0.000 0.000 0.000 3/24336 720.0 2.248 2.248 0.730 -0.000 0.000 0.000 3/24336 730.0 2.218 2.218 0.720 -0.000 0.000 0.000 3/24336 740.0 2.189 2.189 0.710 -0.000 0.000 0.000 3/24336 750.0 2.160 2.160 0.700 -0.000 0.000 0.000 3/24336 760.0 2.132 2.132 0.691 -0.000 0.000 0.000 3/24336 770.0 2.105 2.105 0.682 -0.000 0.000 0.000 3/24336 780.0 2.079 2.079 0.673 -0.000 0.000 0.000 3/24336 790.0 2.053 2.053 0.665 -0.000 0.000 0.000 3/24336 800.0 2.028 2.028 0.657 -0.000 0.000 0.000 3/24336 810.0 2.003 2.003 0.648 -0.000 0.000 0.000 3/24336 820.0 1.979 1.979 0.640 -0.000 0.000 0.000 3/24336 830.0 1.956 1.956 0.633 -0.000 0.000 0.000 3/24336 840.0 1.933 1.933 0.625 -0.000 0.000 0.000 3/24336 850.0 1.911 1.911 0.618 -0.000 0.000 0.000 3/24336 860.0 1.889 1.889 0.611 -0.000 0.000 0.000 3/24336 870.0 1.867 1.867 0.604 -0.000 0.000 0.000 3/24336 880.0 1.846 1.846 0.597 -0.000 0.000 0.000 3/24336 890.0 1.826 1.826 0.590 -0.000 0.000 0.000 3/24336 900.0 1.806 1.806 0.583 -0.000 0.000 0.000 3/24336 910.0 1.787 1.787 0.577 -0.000 0.000 0.000 3/24336 920.0 1.767 1.767 0.571 -0.000 0.000 0.000 3/24336 930.0 1.749 1.749 0.565 -0.000 0.000 0.000 3/24336 940.0 1.730 1.730 0.558 -0.000 0.000 0.000 3/24336 950.0 1.712 1.712 0.553 -0.000 0.000 0.000 3/24336 960.0 1.695 1.695 0.547 -0.000 0.000 0.000 3/24336 970.0 1.678 1.678 0.541 -0.000 0.000 0.000 3/24336 980.0 1.661 1.661 0.536 -0.000 0.000 0.000 3/24336 990.0 1.644 1.644 0.530 -0.000 0.000 0.000 3/24336 1000.0 1.628 1.628 0.525 -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 2026-01-09 04:49:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|