----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:13:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.990880200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.990880200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.764213850000001 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 P 0.50000000000000 0.00000000000000 0.66567305973692 30.974 4 P 0.00000000000000 0.50000000000000 0.33432694026308 30.974 *5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 6 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 *7 La 0.00000000000000 0.50000000000000 0.85875695431709 138.905 8 La 0.50000000000000 0.00000000000000 0.14124304568291 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.990880200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.990880200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.764213850000001 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 *3 P 0.50000000000000 0.00000000000000 0.66567305973692 30.974 > 3 4 P 0.00000000000000 0.50000000000000 0.33432694026308 30.974 > 4 *5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 5 6 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 6 *7 La 0.00000000000000 0.50000000000000 0.85875695431709 138.905 > 7 8 La 0.50000000000000 0.00000000000000 0.14124304568291 138.905 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.972640600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.972640600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.528427700000002 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 2 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 2 *37 P 0.16666666666667 0.00000000000000 0.33283652986846 30.974 > 3 38 P 0.50000000000000 0.00000000000000 0.33283652986846 30.974 > 3 39 P 0.83333333333333 0.00000000000000 0.33283652986846 30.974 > 3 40 P 0.16666666666667 0.33333333333333 0.33283652986846 30.974 > 3 41 P 0.50000000000000 0.33333333333333 0.33283652986846 30.974 > 3 42 P 0.83333333333333 0.33333333333333 0.33283652986846 30.974 > 3 43 P 0.16666666666667 0.66666666666667 0.33283652986846 30.974 > 3 44 P 0.50000000000000 0.66666666666667 0.33283652986846 30.974 > 3 45 P 0.83333333333333 0.66666666666667 0.33283652986846 30.974 > 3 46 P 0.16666666666667 0.00000000000000 0.83283652986846 30.974 > 3 47 P 0.50000000000000 0.00000000000000 0.83283652986846 30.974 > 3 48 P 0.83333333333333 0.00000000000000 0.83283652986846 30.974 > 3 49 P 0.16666666666667 0.33333333333333 0.83283652986846 30.974 > 3 50 P 0.50000000000000 0.33333333333333 0.83283652986846 30.974 > 3 51 P 0.83333333333333 0.33333333333333 0.83283652986846 30.974 > 3 52 P 0.16666666666667 0.66666666666667 0.83283652986846 30.974 > 3 53 P 0.50000000000000 0.66666666666667 0.83283652986846 30.974 > 3 54 P 0.83333333333333 0.66666666666667 0.83283652986846 30.974 > 3 55 P 0.00000000000000 0.16666666666667 0.16716347013154 30.974 > 4 56 P 0.33333333333333 0.16666666666667 0.16716347013154 30.974 > 4 57 P 0.66666666666667 0.16666666666667 0.16716347013154 30.974 > 4 58 P 0.00000000000000 0.50000000000000 0.16716347013154 30.974 > 4 59 P 0.33333333333333 0.50000000000000 0.16716347013154 30.974 > 4 60 P 0.66666666666667 0.50000000000000 0.16716347013154 30.974 > 4 61 P 0.00000000000000 0.83333333333333 0.16716347013154 30.974 > 4 62 P 0.33333333333333 0.83333333333333 0.16716347013154 30.974 > 4 63 P 0.66666666666667 0.83333333333333 0.16716347013154 30.974 > 4 64 P 0.00000000000000 0.16666666666667 0.66716347013154 30.974 > 4 65 P 0.33333333333333 0.16666666666667 0.66716347013154 30.974 > 4 66 P 0.66666666666667 0.16666666666667 0.66716347013154 30.974 > 4 67 P 0.00000000000000 0.50000000000000 0.66716347013154 30.974 > 4 68 P 0.33333333333333 0.50000000000000 0.66716347013154 30.974 > 4 69 P 0.66666666666667 0.50000000000000 0.66716347013154 30.974 > 4 70 P 0.00000000000000 0.83333333333333 0.66716347013154 30.974 > 4 71 P 0.33333333333333 0.83333333333333 0.66716347013154 30.974 > 4 72 P 0.66666666666667 0.83333333333333 0.66716347013154 30.974 > 4 *73 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 5 74 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 5 75 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 5 76 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 5 77 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 5 78 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 5 79 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 5 80 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 5 81 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 5 82 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 5 83 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 5 84 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 5 85 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 5 86 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 5 87 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 5 88 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 5 89 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 5 90 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 5 91 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 6 92 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 6 93 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 6 94 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 6 95 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 6 96 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 6 97 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 6 98 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 6 99 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 6 100 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 6 101 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 6 102 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 6 103 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 6 104 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 6 105 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 6 106 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 6 107 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 6 108 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 6 *109 La 0.00000000000000 0.16666666666667 0.42937847715855 138.905 > 7 110 La 0.33333333333333 0.16666666666667 0.42937847715855 138.905 > 7 111 La 0.66666666666667 0.16666666666667 0.42937847715855 138.905 > 7 112 La 0.00000000000000 0.50000000000000 0.42937847715855 138.905 > 7 113 La 0.33333333333333 0.50000000000000 0.42937847715855 138.905 > 7 114 La 0.66666666666667 0.50000000000000 0.42937847715855 138.905 > 7 115 La 0.00000000000000 0.83333333333333 0.42937847715855 138.905 > 7 116 La 0.33333333333333 0.83333333333333 0.42937847715855 138.905 > 7 117 La 0.66666666666667 0.83333333333333 0.42937847715855 138.905 > 7 118 La 0.00000000000000 0.16666666666667 0.92937847715855 138.905 > 7 119 La 0.33333333333333 0.16666666666667 0.92937847715855 138.905 > 7 120 La 0.66666666666667 0.16666666666667 0.92937847715855 138.905 > 7 121 La 0.00000000000000 0.50000000000000 0.92937847715855 138.905 > 7 122 La 0.33333333333333 0.50000000000000 0.92937847715855 138.905 > 7 123 La 0.66666666666667 0.50000000000000 0.92937847715855 138.905 > 7 124 La 0.00000000000000 0.83333333333333 0.92937847715855 138.905 > 7 125 La 0.33333333333333 0.83333333333333 0.92937847715855 138.905 > 7 126 La 0.66666666666667 0.83333333333333 0.92937847715855 138.905 > 7 127 La 0.16666666666667 0.00000000000000 0.07062152284145 138.905 > 8 128 La 0.50000000000000 0.00000000000000 0.07062152284145 138.905 > 8 129 La 0.83333333333333 0.00000000000000 0.07062152284145 138.905 > 8 130 La 0.16666666666667 0.33333333333333 0.07062152284145 138.905 > 8 131 La 0.50000000000000 0.33333333333333 0.07062152284145 138.905 > 8 132 La 0.83333333333333 0.33333333333333 0.07062152284145 138.905 > 8 133 La 0.16666666666667 0.66666666666667 0.07062152284145 138.905 > 8 134 La 0.50000000000000 0.66666666666667 0.07062152284145 138.905 > 8 135 La 0.83333333333333 0.66666666666667 0.07062152284145 138.905 > 8 136 La 0.16666666666667 0.00000000000000 0.57062152284145 138.905 > 8 137 La 0.50000000000000 0.00000000000000 0.57062152284145 138.905 > 8 138 La 0.83333333333333 0.00000000000000 0.57062152284145 138.905 > 8 139 La 0.16666666666667 0.33333333333333 0.57062152284145 138.905 > 8 140 La 0.50000000000000 0.33333333333333 0.57062152284145 138.905 > 8 141 La 0.83333333333333 0.33333333333333 0.57062152284145 138.905 > 8 142 La 0.16666666666667 0.66666666666667 0.57062152284145 138.905 > 8 143 La 0.50000000000000 0.66666666666667 0.57062152284145 138.905 > 8 144 La 0.83333333333333 0.66666666666667 0.57062152284145 138.905 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.0963359 0.0000000 0.0000000 0.0000000 12.0963359 0.0000000 0.0000000 0.0000000 7.7971802 -------------------------- Born effective charges -------------------------- 1 O -3.0958709 0.0000000 0.0000000 0.0000000 -3.0958709 0.0000000 0.0000000 0.0000000 -3.8923162 2 O -3.0958709 0.0000000 0.0000000 0.0000000 -3.0958709 0.0000000 0.0000000 0.0000000 -3.8923162 3 P -3.9716899 0.0000000 0.0000000 0.0000000 -3.9716899 0.0000000 0.0000000 0.0000000 -1.9796201 4 P -3.9716899 0.0000000 0.0000000 0.0000000 -3.9716899 0.0000000 0.0000000 0.0000000 -1.9796201 5 Zn 2.1856964 0.0000000 0.0000000 0.0000000 2.1856964 0.0000000 0.0000000 0.0000000 0.7196267 6 Zn 2.1856964 0.0000000 0.0000000 0.0000000 2.1856964 0.0000000 0.0000000 0.0000000 0.7196267 7 La 4.8818644 0.0000000 0.0000000 0.0000000 4.8818644 0.0000000 0.0000000 0.0000000 5.1523096 8 La 4.8818644 0.0000000 0.0000000 0.0000000 4.8818644 0.0000000 0.0000000 0.0000000 5.1523096 ---------------------------------------------------------------------------- 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): 0.012 Solver_block: 80 / 80 - Time: 0.313 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.328 --------------------------------- 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 2026-01-07 22:13:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:13:10]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.990880200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.990880200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.764213850000001 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 P 0.50000000000000 0.00000000000000 0.66567305973692 30.974 4 P 0.00000000000000 0.50000000000000 0.33432694026308 30.974 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 6 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 7 La 0.00000000000000 0.50000000000000 0.85875695431709 138.905 8 La 0.50000000000000 0.00000000000000 0.14124304568291 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.972640600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.972640600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.528427700000002 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 P 0.16666666666667 0.00000000000000 0.33283652986846 30.974 > 37 38 P 0.50000000000000 0.00000000000000 0.33283652986846 30.974 > 37 39 P 0.83333333333333 0.00000000000000 0.33283652986846 30.974 > 37 40 P 0.16666666666667 0.33333333333333 0.33283652986846 30.974 > 37 41 P 0.50000000000000 0.33333333333333 0.33283652986846 30.974 > 37 42 P 0.83333333333333 0.33333333333333 0.33283652986846 30.974 > 37 43 P 0.16666666666667 0.66666666666667 0.33283652986846 30.974 > 37 44 P 0.50000000000000 0.66666666666667 0.33283652986846 30.974 > 37 45 P 0.83333333333333 0.66666666666667 0.33283652986846 30.974 > 37 46 P 0.16666666666667 0.00000000000000 0.83283652986846 30.974 > 37 47 P 0.50000000000000 0.00000000000000 0.83283652986846 30.974 > 37 48 P 0.83333333333333 0.00000000000000 0.83283652986846 30.974 > 37 49 P 0.16666666666667 0.33333333333333 0.83283652986846 30.974 > 37 50 P 0.50000000000000 0.33333333333333 0.83283652986846 30.974 > 37 51 P 0.83333333333333 0.33333333333333 0.83283652986846 30.974 > 37 52 P 0.16666666666667 0.66666666666667 0.83283652986846 30.974 > 37 53 P 0.50000000000000 0.66666666666667 0.83283652986846 30.974 > 37 54 P 0.83333333333333 0.66666666666667 0.83283652986846 30.974 > 37 55 P 0.00000000000000 0.16666666666667 0.16716347013154 30.974 > 55 56 P 0.33333333333333 0.16666666666667 0.16716347013154 30.974 > 55 57 P 0.66666666666667 0.16666666666667 0.16716347013154 30.974 > 55 58 P 0.00000000000000 0.50000000000000 0.16716347013154 30.974 > 55 59 P 0.33333333333333 0.50000000000000 0.16716347013154 30.974 > 55 60 P 0.66666666666667 0.50000000000000 0.16716347013154 30.974 > 55 61 P 0.00000000000000 0.83333333333333 0.16716347013154 30.974 > 55 62 P 0.33333333333333 0.83333333333333 0.16716347013154 30.974 > 55 63 P 0.66666666666667 0.83333333333333 0.16716347013154 30.974 > 55 64 P 0.00000000000000 0.16666666666667 0.66716347013154 30.974 > 55 65 P 0.33333333333333 0.16666666666667 0.66716347013154 30.974 > 55 66 P 0.66666666666667 0.16666666666667 0.66716347013154 30.974 > 55 67 P 0.00000000000000 0.50000000000000 0.66716347013154 30.974 > 55 68 P 0.33333333333333 0.50000000000000 0.66716347013154 30.974 > 55 69 P 0.66666666666667 0.50000000000000 0.66716347013154 30.974 > 55 70 P 0.00000000000000 0.83333333333333 0.66716347013154 30.974 > 55 71 P 0.33333333333333 0.83333333333333 0.66716347013154 30.974 > 55 72 P 0.66666666666667 0.83333333333333 0.66716347013154 30.974 > 55 73 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 73 74 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 73 75 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 73 76 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 73 77 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 73 78 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 73 79 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 73 80 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 73 81 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 73 82 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 73 83 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 73 84 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 73 85 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 73 86 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 73 87 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 73 88 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 73 89 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 73 90 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 73 91 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 91 92 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 91 93 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 91 94 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 91 95 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 91 96 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 91 97 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 91 98 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 91 99 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 91 100 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 91 101 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 91 102 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 91 103 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 91 104 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 91 105 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 91 106 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 91 107 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 91 108 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 91 109 La 0.00000000000000 0.16666666666667 0.42937847715855 138.905 > 109 110 La 0.33333333333333 0.16666666666667 0.42937847715855 138.905 > 109 111 La 0.66666666666667 0.16666666666667 0.42937847715855 138.905 > 109 112 La 0.00000000000000 0.50000000000000 0.42937847715855 138.905 > 109 113 La 0.33333333333333 0.50000000000000 0.42937847715855 138.905 > 109 114 La 0.66666666666667 0.50000000000000 0.42937847715855 138.905 > 109 115 La 0.00000000000000 0.83333333333333 0.42937847715855 138.905 > 109 116 La 0.33333333333333 0.83333333333333 0.42937847715855 138.905 > 109 117 La 0.66666666666667 0.83333333333333 0.42937847715855 138.905 > 109 118 La 0.00000000000000 0.16666666666667 0.92937847715855 138.905 > 109 119 La 0.33333333333333 0.16666666666667 0.92937847715855 138.905 > 109 120 La 0.66666666666667 0.16666666666667 0.92937847715855 138.905 > 109 121 La 0.00000000000000 0.50000000000000 0.92937847715855 138.905 > 109 122 La 0.33333333333333 0.50000000000000 0.92937847715855 138.905 > 109 123 La 0.66666666666667 0.50000000000000 0.92937847715855 138.905 > 109 124 La 0.00000000000000 0.83333333333333 0.92937847715855 138.905 > 109 125 La 0.33333333333333 0.83333333333333 0.92937847715855 138.905 > 109 126 La 0.66666666666667 0.83333333333333 0.92937847715855 138.905 > 109 127 La 0.16666666666667 0.00000000000000 0.07062152284145 138.905 > 127 128 La 0.50000000000000 0.00000000000000 0.07062152284145 138.905 > 127 129 La 0.83333333333333 0.00000000000000 0.07062152284145 138.905 > 127 130 La 0.16666666666667 0.33333333333333 0.07062152284145 138.905 > 127 131 La 0.50000000000000 0.33333333333333 0.07062152284145 138.905 > 127 132 La 0.83333333333333 0.33333333333333 0.07062152284145 138.905 > 127 133 La 0.16666666666667 0.66666666666667 0.07062152284145 138.905 > 127 134 La 0.50000000000000 0.66666666666667 0.07062152284145 138.905 > 127 135 La 0.83333333333333 0.66666666666667 0.07062152284145 138.905 > 127 136 La 0.16666666666667 0.00000000000000 0.57062152284145 138.905 > 127 137 La 0.50000000000000 0.00000000000000 0.57062152284145 138.905 > 127 138 La 0.83333333333333 0.00000000000000 0.57062152284145 138.905 > 127 139 La 0.16666666666667 0.33333333333333 0.57062152284145 138.905 > 127 140 La 0.50000000000000 0.33333333333333 0.57062152284145 138.905 > 127 141 La 0.83333333333333 0.33333333333333 0.57062152284145 138.905 > 127 142 La 0.16666666666667 0.66666666666667 0.57062152284145 138.905 > 127 143 La 0.50000000000000 0.66666666666667 0.57062152284145 138.905 > 127 144 La 0.83333333333333 0.66666666666667 0.57062152284145 138.905 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.0963359 0.0000000 0.0000000 0.0000000 12.0963359 0.0000000 0.0000000 0.0000000 7.7971802 -------------------------- Born effective charges -------------------------- 1 O -3.0958709 0.0000000 0.0000000 0.0000000 -3.0958709 0.0000000 0.0000000 0.0000000 -3.8923162 2 O -3.0958709 0.0000000 0.0000000 0.0000000 -3.0958709 0.0000000 0.0000000 0.0000000 -3.8923162 3 P -3.9716899 0.0000000 0.0000000 0.0000000 -3.9716899 0.0000000 0.0000000 0.0000000 -1.9796201 4 P -3.9716899 0.0000000 0.0000000 0.0000000 -3.9716899 0.0000000 0.0000000 0.0000000 -1.9796201 5 Zn 2.1856964 0.0000000 0.0000000 0.0000000 2.1856964 0.0000000 0.0000000 0.0000000 0.7196267 6 Zn 2.1856964 0.0000000 0.0000000 0.0000000 2.1856964 0.0000000 0.0000000 0.0000000 0.7196267 7 La 4.8818644 0.0000000 0.0000000 0.0000000 4.8818644 0.0000000 0.0000000 0.0000000 5.1523096 8 La 4.8818644 0.0000000 0.0000000 0.0000000 4.8818644 0.0000000 0.0000000 0.0000000 5.1523096 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:13:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:13:20]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.990880200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.990880200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.764213850000001 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 P 0.50000000000000 0.00000000000000 0.66567305973692 30.974 4 P 0.00000000000000 0.50000000000000 0.33432694026308 30.974 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 6 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 7 La 0.00000000000000 0.50000000000000 0.85875695431709 138.905 8 La 0.50000000000000 0.00000000000000 0.14124304568291 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.972640600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.972640600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.528427700000002 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 P 0.16666666666667 0.00000000000000 0.33283652986846 30.974 > 37 38 P 0.50000000000000 0.00000000000000 0.33283652986846 30.974 > 37 39 P 0.83333333333333 0.00000000000000 0.33283652986846 30.974 > 37 40 P 0.16666666666667 0.33333333333333 0.33283652986846 30.974 > 37 41 P 0.50000000000000 0.33333333333333 0.33283652986846 30.974 > 37 42 P 0.83333333333333 0.33333333333333 0.33283652986846 30.974 > 37 43 P 0.16666666666667 0.66666666666667 0.33283652986846 30.974 > 37 44 P 0.50000000000000 0.66666666666667 0.33283652986846 30.974 > 37 45 P 0.83333333333333 0.66666666666667 0.33283652986846 30.974 > 37 46 P 0.16666666666667 0.00000000000000 0.83283652986846 30.974 > 37 47 P 0.50000000000000 0.00000000000000 0.83283652986846 30.974 > 37 48 P 0.83333333333333 0.00000000000000 0.83283652986846 30.974 > 37 49 P 0.16666666666667 0.33333333333333 0.83283652986846 30.974 > 37 50 P 0.50000000000000 0.33333333333333 0.83283652986846 30.974 > 37 51 P 0.83333333333333 0.33333333333333 0.83283652986846 30.974 > 37 52 P 0.16666666666667 0.66666666666667 0.83283652986846 30.974 > 37 53 P 0.50000000000000 0.66666666666667 0.83283652986846 30.974 > 37 54 P 0.83333333333333 0.66666666666667 0.83283652986846 30.974 > 37 55 P 0.00000000000000 0.16666666666667 0.16716347013154 30.974 > 55 56 P 0.33333333333333 0.16666666666667 0.16716347013154 30.974 > 55 57 P 0.66666666666667 0.16666666666667 0.16716347013154 30.974 > 55 58 P 0.00000000000000 0.50000000000000 0.16716347013154 30.974 > 55 59 P 0.33333333333333 0.50000000000000 0.16716347013154 30.974 > 55 60 P 0.66666666666667 0.50000000000000 0.16716347013154 30.974 > 55 61 P 0.00000000000000 0.83333333333333 0.16716347013154 30.974 > 55 62 P 0.33333333333333 0.83333333333333 0.16716347013154 30.974 > 55 63 P 0.66666666666667 0.83333333333333 0.16716347013154 30.974 > 55 64 P 0.00000000000000 0.16666666666667 0.66716347013154 30.974 > 55 65 P 0.33333333333333 0.16666666666667 0.66716347013154 30.974 > 55 66 P 0.66666666666667 0.16666666666667 0.66716347013154 30.974 > 55 67 P 0.00000000000000 0.50000000000000 0.66716347013154 30.974 > 55 68 P 0.33333333333333 0.50000000000000 0.66716347013154 30.974 > 55 69 P 0.66666666666667 0.50000000000000 0.66716347013154 30.974 > 55 70 P 0.00000000000000 0.83333333333333 0.66716347013154 30.974 > 55 71 P 0.33333333333333 0.83333333333333 0.66716347013154 30.974 > 55 72 P 0.66666666666667 0.83333333333333 0.66716347013154 30.974 > 55 73 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 73 74 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 73 75 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 73 76 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 73 77 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 73 78 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 73 79 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 73 80 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 73 81 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 73 82 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 73 83 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 73 84 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 73 85 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 73 86 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 73 87 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 73 88 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 73 89 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 73 90 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 73 91 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 91 92 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 91 93 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 91 94 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 91 95 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 91 96 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 91 97 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 91 98 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 91 99 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 91 100 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 91 101 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 91 102 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 91 103 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 91 104 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 91 105 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 91 106 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 91 107 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 91 108 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 91 109 La 0.00000000000000 0.16666666666667 0.42937847715855 138.905 > 109 110 La 0.33333333333333 0.16666666666667 0.42937847715855 138.905 > 109 111 La 0.66666666666667 0.16666666666667 0.42937847715855 138.905 > 109 112 La 0.00000000000000 0.50000000000000 0.42937847715855 138.905 > 109 113 La 0.33333333333333 0.50000000000000 0.42937847715855 138.905 > 109 114 La 0.66666666666667 0.50000000000000 0.42937847715855 138.905 > 109 115 La 0.00000000000000 0.83333333333333 0.42937847715855 138.905 > 109 116 La 0.33333333333333 0.83333333333333 0.42937847715855 138.905 > 109 117 La 0.66666666666667 0.83333333333333 0.42937847715855 138.905 > 109 118 La 0.00000000000000 0.16666666666667 0.92937847715855 138.905 > 109 119 La 0.33333333333333 0.16666666666667 0.92937847715855 138.905 > 109 120 La 0.66666666666667 0.16666666666667 0.92937847715855 138.905 > 109 121 La 0.00000000000000 0.50000000000000 0.92937847715855 138.905 > 109 122 La 0.33333333333333 0.50000000000000 0.92937847715855 138.905 > 109 123 La 0.66666666666667 0.50000000000000 0.92937847715855 138.905 > 109 124 La 0.00000000000000 0.83333333333333 0.92937847715855 138.905 > 109 125 La 0.33333333333333 0.83333333333333 0.92937847715855 138.905 > 109 126 La 0.66666666666667 0.83333333333333 0.92937847715855 138.905 > 109 127 La 0.16666666666667 0.00000000000000 0.07062152284145 138.905 > 127 128 La 0.50000000000000 0.00000000000000 0.07062152284145 138.905 > 127 129 La 0.83333333333333 0.00000000000000 0.07062152284145 138.905 > 127 130 La 0.16666666666667 0.33333333333333 0.07062152284145 138.905 > 127 131 La 0.50000000000000 0.33333333333333 0.07062152284145 138.905 > 127 132 La 0.83333333333333 0.33333333333333 0.07062152284145 138.905 > 127 133 La 0.16666666666667 0.66666666666667 0.07062152284145 138.905 > 127 134 La 0.50000000000000 0.66666666666667 0.07062152284145 138.905 > 127 135 La 0.83333333333333 0.66666666666667 0.07062152284145 138.905 > 127 136 La 0.16666666666667 0.00000000000000 0.57062152284145 138.905 > 127 137 La 0.50000000000000 0.00000000000000 0.57062152284145 138.905 > 127 138 La 0.83333333333333 0.00000000000000 0.57062152284145 138.905 > 127 139 La 0.16666666666667 0.33333333333333 0.57062152284145 138.905 > 127 140 La 0.50000000000000 0.33333333333333 0.57062152284145 138.905 > 127 141 La 0.83333333333333 0.33333333333333 0.57062152284145 138.905 > 127 142 La 0.16666666666667 0.66666666666667 0.57062152284145 138.905 > 127 143 La 0.50000000000000 0.66666666666667 0.57062152284145 138.905 > 127 144 La 0.83333333333333 0.66666666666667 0.57062152284145 138.905 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.0963359 0.0000000 0.0000000 0.0000000 12.0963359 0.0000000 0.0000000 0.0000000 7.7971802 -------------------------- Born effective charges -------------------------- 1 O -3.0958709 0.0000000 0.0000000 0.0000000 -3.0958709 0.0000000 0.0000000 0.0000000 -3.8923162 2 O -3.0958709 0.0000000 0.0000000 0.0000000 -3.0958709 0.0000000 0.0000000 0.0000000 -3.8923162 3 P -3.9716899 0.0000000 0.0000000 0.0000000 -3.9716899 0.0000000 0.0000000 0.0000000 -1.9796201 4 P -3.9716899 0.0000000 0.0000000 0.0000000 -3.9716899 0.0000000 0.0000000 0.0000000 -1.9796201 5 Zn 2.1856964 0.0000000 0.0000000 0.0000000 2.1856964 0.0000000 0.0000000 0.0000000 0.7196267 6 Zn 2.1856964 0.0000000 0.0000000 0.0000000 2.1856964 0.0000000 0.0000000 0.0000000 0.7196267 7 La 4.8818644 0.0000000 0.0000000 0.0000000 4.8818644 0.0000000 0.0000000 0.0000000 5.1523096 8 La 4.8818644 0.0000000 0.0000000 0.0000000 4.8818644 0.0000000 0.0000000 0.0000000 5.1523096 ---------------------------------------------------------------------------- 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: 0.80, Number of G-points: 323, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 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 2.041 ( -0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.985 ( -0.000 0.000 -0.000) 0.000 3.303 ( -0.000 0.000 0.000) 0.000 3.303 ( -0.000 -0.000 -0.000) 0.000 3.732 ( -0.000 0.000 0.000) 0.000 3.732 ( 0.000 -0.000 -0.000) 0.000 3.962 ( -0.000 0.000 0.000) 0.000 5.869 ( -0.000 0.000 -0.000) 0.000 6.178 ( 0.000 -0.000 0.000) 0.000 6.178 ( -0.000 0.000 -0.000) 0.000 6.957 ( 0.000 0.000 -0.000) 0.000 6.957 ( 0.000 0.000 -0.000) 0.000 8.098 ( -0.000 0.000 0.000) 0.000 8.849 ( -0.000 0.000 0.000) 0.000 9.118 ( 0.000 0.000 0.000) 0.000 9.426 ( 0.000 0.000 0.000) 0.000 9.426 ( 0.000 0.000 0.000) 0.000 13.341 ( 0.000 0.000 0.000) 0.000 13.341 ( -0.000 0.000 -0.000) 0.000 13.473 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 23.098 0.000 0.000) 23.098 0.568 ( 28.919 0.000 0.000) 28.919 1.052 ( 53.366 0.000 0.000) 53.366 2.091 ( 5.066 0.000 0.000) 5.066 2.214 ( 6.193 0.000 0.000) 6.193 2.901 ( -5.532 0.000 0.000) 5.532 3.307 ( 0.273 0.000 0.000) 0.273 3.550 ( 20.919 0.000 0.000) 20.919 3.715 ( -1.799 0.000 0.000) 1.799 3.872 ( 13.477 0.000 0.000) 13.477 3.946 ( -1.593 0.000 0.000) 1.593 5.809 ( -5.585 0.000 0.000) 5.585 6.194 ( 1.634 0.000 0.000) 1.634 6.953 ( -0.403 0.000 0.000) 0.403 7.030 ( 7.467 0.000 0.000) 7.467 7.573 ( 2.058 0.000 0.000) 2.058 8.100 ( 0.516 0.000 0.000) 0.516 8.842 ( -1.149 0.000 0.000) 1.149 9.109 ( -0.547 0.000 0.000) 0.547 9.490 ( 6.592 0.000 0.000) 6.592 11.996 ( 14.535 0.000 0.000) 14.535 12.913 ( -28.054 0.000 0.000) 28.054 13.291 ( -5.233 0.000 0.000) 5.233 13.774 ( 15.455 0.000 0.000) 15.455 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 26.583 0.000 0.000) 26.583 1.106 ( 26.797 0.000 0.000) 26.797 2.032 ( 47.363 0.000 0.000) 47.363 2.229 ( 8.974 0.000 0.000) 8.974 2.369 ( 9.513 0.000 0.000) 9.513 2.806 ( -4.420 0.000 0.000) 4.420 3.311 ( 0.118 0.000 0.000) 0.118 3.662 ( -3.661 0.000 0.000) 3.661 3.903 ( -2.804 0.000 0.000) 2.804 4.000 ( 23.728 0.000 0.000) 23.728 4.187 ( 17.776 0.000 0.000) 17.776 5.689 ( -5.982 0.000 0.000) 5.982 6.241 ( 3.168 0.000 0.000) 3.168 6.940 ( -0.939 0.000 0.000) 0.939 7.230 ( 12.533 0.000 0.000) 12.533 7.622 ( 3.006 0.000 0.000) 3.006 8.137 ( 3.995 0.000 0.000) 3.995 8.797 ( -3.284 0.000 0.000) 3.284 9.114 ( 1.325 0.000 0.000) 1.325 9.677 ( 12.704 0.000 0.000) 12.704 12.340 ( -30.498 0.000 0.000) 30.498 12.370 ( 23.070 0.000 0.000) 23.070 13.141 ( -10.240 0.000 0.000) 10.240 14.026 ( 10.768 0.000 0.000) 10.768 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 28.208 0.000 0.000) 28.208 1.596 ( 24.012 0.000 0.000) 24.012 2.425 ( 11.018 0.000 0.000) 11.018 2.524 ( 7.749 0.000 0.000) 7.749 2.730 ( -3.282 0.000 0.000) 3.282 2.878 ( 37.743 0.000 0.000) 37.743 3.307 ( -0.694 0.000 0.000) 0.694 3.573 ( -5.649 0.000 0.000) 5.649 3.846 ( -2.804 0.000 0.000) 2.804 4.346 ( 10.254 0.000 0.000) 10.254 4.574 ( 22.750 0.000 0.000) 22.750 5.600 ( -3.033 0.000 0.000) 3.033 6.315 ( 4.468 0.000 0.000) 4.468 6.915 ( -1.696 0.000 0.000) 1.696 7.473 ( 11.796 0.000 0.000) 11.796 7.696 ( 4.929 0.000 0.000) 4.929 8.274 ( 10.192 0.000 0.000) 10.192 8.731 ( -3.185 0.000 0.000) 3.185 9.167 ( 4.519 0.000 0.000) 4.519 9.973 ( 17.869 0.000 0.000) 17.869 11.770 ( -27.984 0.000 0.000) 27.984 12.838 ( 24.361 0.000 0.000) 24.361 12.899 ( -14.807 0.000 0.000) 14.807 14.190 ( 6.228 0.000 0.000) 6.228 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 26.025 0.000 0.000) 26.025 2.032 ( 21.169 0.000 0.000) 21.169 2.626 ( 2.768 0.000 0.000) 2.768 2.641 ( 11.146 0.000 0.000) 11.146 2.692 ( 0.086 0.000 0.000) 0.086 3.280 ( -2.252 0.000 0.000) 2.252 3.444 ( -7.706 0.000 0.000) 7.706 3.460 ( 19.891 0.000 0.000) 19.891 3.823 ( 2.378 0.000 0.000) 2.378 4.435 ( 0.110 0.000 0.000) 0.110 5.000 ( 20.365 0.000 0.000) 20.365 5.575 ( 0.346 0.000 0.000) 0.346 6.410 ( 5.372 0.000 0.000) 5.372 6.873 ( -2.678 0.000 0.000) 2.678 7.673 ( 9.154 0.000 0.000) 9.154 7.814 ( 7.004 0.000 0.000) 7.004 8.497 ( 11.546 0.000 0.000) 11.546 8.684 ( -1.457 0.000 0.000) 1.457 9.306 ( 10.352 0.000 0.000) 10.352 10.357 ( 21.696 0.000 0.000) 21.696 11.271 ( -23.898 0.000 0.000) 23.898 12.574 ( -18.732 0.000 0.000) 18.732 13.280 ( 21.077 0.000 0.000) 21.077 14.262 ( 1.092 0.000 0.000) 1.092 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 13.348 0.000 0.000) 13.348 2.413 ( 18.456 0.000 0.000) 18.456 2.634 ( -1.620 0.000 0.000) 1.620 2.792 ( 12.204 0.000 0.000) 12.204 2.846 ( 9.887 0.000 0.000) 9.887 3.208 ( -6.118 0.000 0.000) 6.118 3.284 ( -8.110 0.000 0.000) 8.110 3.575 ( -3.866 0.000 0.000) 3.866 3.992 ( 11.006 0.000 0.000) 11.006 4.384 ( -4.649 0.000 0.000) 4.649 5.339 ( 14.426 0.000 0.000) 14.426 5.603 ( 2.027 0.000 0.000) 2.027 6.518 ( 5.740 0.000 0.000) 5.740 6.811 ( -3.781 0.000 0.000) 3.781 7.832 ( 7.261 0.000 0.000) 7.261 7.939 ( 5.106 0.000 0.000) 5.106 8.676 ( 6.411 0.000 0.000) 6.411 8.681 ( 1.086 0.000 0.000) 1.086 9.578 ( 17.789 0.000 0.000) 17.789 10.800 ( 23.963 0.000 0.000) 23.963 10.835 ( -21.860 0.000 0.000) 21.860 12.182 ( -21.817 0.000 0.000) 21.817 13.641 ( 16.369 0.000 0.000) 16.369 14.232 ( -4.052 0.000 0.000) 4.052 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( 4.335 0.000 0.000) 4.335 2.581 ( -3.496 0.000 0.000) 3.496 2.743 ( 15.734 0.000 0.000) 15.734 3.018 ( -12.624 0.000 0.000) 12.624 3.018 ( 7.992 0.000 0.000) 7.992 3.115 ( 18.022 0.000 0.000) 18.022 3.155 ( -6.286 0.000 0.000) 6.286 3.415 ( -12.293 0.000 0.000) 12.293 4.160 ( 6.869 0.000 0.000) 6.869 4.279 ( -5.843 0.000 0.000) 5.843 5.549 ( 7.284 0.000 0.000) 7.284 5.623 ( -0.770 0.000 0.000) 0.770 6.628 ( 5.525 0.000 0.000) 5.525 6.728 ( -4.808 0.000 0.000) 4.808 7.946 ( 4.355 0.000 0.000) 4.355 7.990 ( 0.073 0.000 0.000) 0.073 8.717 ( 2.200 0.000 0.000) 2.200 8.740 ( 0.519 0.000 0.000) 0.519 9.973 ( 22.379 0.000 0.000) 22.379 10.410 ( -22.481 0.000 0.000) 22.481 11.271 ( 24.641 0.000 0.000) 24.641 11.740 ( -23.859 0.000 0.000) 23.859 13.914 ( 12.100 0.000 0.000) 12.100 14.111 ( -8.337 0.000 0.000) 8.337 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 16.369 16.369 0.000) 23.149 0.931 ( 22.936 22.936 0.000) 32.436 1.377 ( 33.751 33.751 0.000) 47.731 2.088 ( 2.541 2.541 0.000) 3.594 2.328 ( 8.446 8.446 0.000) 11.945 2.824 ( -5.452 -5.452 0.000) 7.711 3.494 ( 8.713 8.713 0.000) 12.322 3.586 ( 10.551 10.551 0.000) 14.922 3.838 ( 5.099 5.099 0.000) 7.211 3.860 ( -4.529 -4.529 0.000) 6.404 3.874 ( 6.985 6.985 0.000) 9.878 5.765 ( -4.171 -4.171 0.000) 5.899 6.262 ( 4.134 4.134 0.000) 5.847 7.011 ( 2.435 2.435 0.000) 3.443 7.039 ( 4.422 4.422 0.000) 6.253 7.648 ( 4.205 4.205 0.000) 5.947 8.104 ( 0.621 0.621 0.000) 0.878 8.833 ( -1.217 -1.217 0.000) 1.721 9.092 ( -1.161 -1.161 0.000) 1.642 9.395 ( -1.610 -1.610 0.000) 2.277 12.217 ( 18.093 18.093 0.000) 25.588 12.709 ( -20.153 -20.153 0.000) 28.501 13.162 ( -9.325 -9.325 0.000) 13.188 13.936 ( 12.285 12.285 0.000) 17.373 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 23.979 9.686 0.000) 25.862 1.346 ( 21.308 20.306 0.000) 29.434 2.137 ( 32.268 10.164 0.000) 33.831 2.209 ( 17.654 2.821 0.000) 17.878 2.508 ( 9.898 10.636 0.000) 14.529 2.728 ( -4.480 -5.873 0.000) 7.386 3.518 ( -0.724 17.900 0.000) 17.915 3.775 ( -2.840 9.766 0.000) 10.171 3.802 ( -2.072 -7.739 0.000) 8.012 4.009 ( 21.749 1.700 0.000) 21.815 4.177 ( 18.150 -0.584 0.000) 18.160 5.673 ( -4.698 -1.484 0.000) 4.927 6.335 ( 3.788 7.706 0.000) 8.587 7.003 ( -1.229 5.927 0.000) 6.053 7.230 ( 12.580 0.445 0.000) 12.588 7.703 ( 2.153 6.948 0.000) 7.274 8.142 ( 3.889 0.623 0.000) 3.939 8.785 ( -3.569 -1.333 0.000) 3.810 9.089 ( 1.145 -2.307 0.000) 2.575 9.486 ( 9.898 -14.288 0.000) 17.381 12.225 ( -27.882 -11.802 0.000) 30.277 12.626 ( 23.579 22.559 0.000) 32.632 12.962 ( -11.922 -15.698 0.000) 19.712 14.162 ( 10.532 11.605 0.000) 15.671 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 26.742 5.967 0.000) 27.399 1.756 ( 21.023 14.637 0.000) 25.616 2.356 ( 9.550 -1.919 0.000) 9.741 2.654 ( -2.997 -5.852 0.000) 6.575 2.688 ( 8.758 11.567 0.000) 14.508 2.929 ( 35.593 5.697 0.000) 36.046 3.493 ( -1.902 16.275 0.000) 16.386 3.685 ( -5.948 10.479 0.000) 12.049 3.768 ( -1.482 -6.756 0.000) 6.917 4.334 ( 10.024 -0.982 0.000) 10.072 4.577 ( 23.152 0.556 0.000) 23.158 5.603 ( -2.280 0.491 0.000) 2.332 6.416 ( 4.613 9.126 0.000) 10.226 6.972 ( -1.957 5.403 0.000) 5.746 7.478 ( 12.176 0.870 0.000) 12.207 7.755 ( 3.725 5.768 0.000) 6.866 8.272 ( 9.601 -0.184 0.000) 9.603 8.712 ( -3.533 -1.887 0.000) 4.005 9.141 ( 4.522 -2.535 0.000) 5.184 9.744 ( 16.337 -20.077 0.000) 25.884 11.689 ( -26.973 -8.364 0.000) 28.240 12.693 ( -15.986 -19.072 0.000) 24.885 13.093 ( 24.056 23.353 0.000) 33.527 14.330 ( 6.716 12.461 0.000) 14.156 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 24.870 3.419 0.000) 25.104 2.148 ( 19.476 10.879 0.000) 22.308 2.524 ( 7.048 -2.456 0.000) 7.464 2.625 ( 0.601 -5.109 0.000) 5.145 2.835 ( 6.889 11.742 0.000) 13.613 3.443 ( -3.363 14.204 0.000) 14.596 3.481 ( 18.655 2.538 0.000) 18.827 3.551 ( -7.856 10.172 0.000) 12.852 3.768 ( 3.794 -4.896 0.000) 6.195 4.426 ( 0.364 -0.747 0.000) 0.831 5.009 ( 20.632 0.993 0.000) 20.656 5.589 ( 0.840 1.657 0.000) 1.858 6.511 ( 5.192 9.530 0.000) 10.853 6.928 ( -2.632 5.221 0.000) 5.847 7.684 ( 9.341 1.462 0.000) 9.454 7.851 ( 5.987 3.832 0.000) 7.108 8.483 ( 11.096 -1.373 0.000) 11.181 8.661 ( -1.553 -2.312 0.000) 2.785 9.277 ( 9.991 -2.916 0.000) 10.408 10.102 ( 20.570 -23.325 0.000) 31.099 11.200 ( -23.708 -7.269 0.000) 24.797 12.347 ( -19.838 -21.489 0.000) 29.246 13.528 ( 20.588 22.867 0.000) 30.769 14.415 ( 2.019 13.995 0.000) 14.139 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 12.064 0.984 0.000) 12.104 2.501 ( 16.942 8.063 0.000) 18.763 2.602 ( 1.013 -0.873 0.000) 1.338 2.731 ( 11.964 -3.965 0.000) 12.604 2.973 ( 7.639 10.551 0.000) 13.026 3.356 ( -6.343 12.212 0.000) 13.761 3.393 ( -7.573 10.595 0.000) 13.023 3.576 ( -3.708 0.076 0.000) 3.708 3.969 ( 11.930 -1.539 0.000) 12.029 4.379 ( -4.457 -0.209 0.000) 4.462 5.352 ( 14.688 1.462 0.000) 14.761 5.624 ( 2.200 2.258 0.000) 3.153 6.612 ( 5.224 9.104 0.000) 10.497 6.870 ( -3.386 5.711 0.000) 6.639 7.843 ( 7.197 1.457 0.000) 7.343 7.960 ( 4.446 2.258 0.000) 4.986 8.658 ( 6.348 -1.873 0.000) 6.619 8.658 ( 1.249 -2.228 0.000) 2.554 9.537 ( 16.972 -4.154 0.000) 17.473 10.528 ( 23.341 -25.359 0.000) 34.465 10.765 ( -21.887 -7.209 0.000) 23.044 11.934 ( -22.904 -23.602 0.000) 32.888 13.878 ( 15.724 21.910 0.000) 26.969 14.407 ( -2.798 16.099 0.000) 16.341 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 4.231 0.078 0.000) 4.231 2.571 ( -2.898 -0.038 0.000) 2.898 2.806 ( 13.681 5.615 0.000) 14.789 2.958 ( 3.381 -2.829 0.000) 4.408 3.122 ( 7.426 9.527 0.000) 12.079 3.234 ( -3.011 10.253 0.000) 10.686 3.286 ( -1.809 10.586 0.000) 10.739 3.436 ( -10.149 2.210 0.000) 10.387 4.150 ( 7.353 -0.513 0.000) 7.371 4.276 ( -5.965 -0.032 0.000) 5.965 5.567 ( 7.502 1.905 0.000) 7.740 5.644 ( -0.885 2.244 0.000) 2.412 6.710 ( 4.826 8.031 0.000) 9.369 6.797 ( -4.170 6.750 0.000) 7.934 7.957 ( 4.343 1.263 0.000) 4.523 8.002 ( -0.190 1.417 0.000) 1.430 8.698 ( 2.321 -1.920 0.000) 3.012 8.722 ( 0.551 -1.858 0.000) 1.938 9.916 ( 21.595 -5.828 0.000) 22.368 10.342 ( -22.154 -6.962 0.000) 23.222 10.994 ( 24.767 -26.069 0.000) 35.958 11.473 ( -24.666 -25.327 0.000) 35.354 14.136 ( 11.146 20.472 0.000) 23.310 14.311 ( -7.081 18.444 0.000) 19.757 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 18.241 18.241 0.000) 25.797 1.732 ( 18.376 18.376 0.000) 25.987 2.246 ( 5.633 5.633 0.000) 7.966 2.559 ( 27.273 27.273 0.000) 38.569 2.623 ( -4.717 -4.717 0.000) 6.670 2.721 ( 10.985 10.985 0.000) 15.535 3.685 ( -3.900 -3.900 0.000) 5.516 3.825 ( 6.244 6.244 0.000) 8.830 3.915 ( 5.305 5.305 0.000) 7.502 4.118 ( 8.998 8.998 0.000) 12.725 4.253 ( 12.850 12.850 0.000) 18.172 5.642 ( -1.478 -1.478 0.000) 2.091 6.482 ( 7.142 7.142 0.000) 10.101 7.098 ( 1.590 1.590 0.000) 2.248 7.307 ( 9.393 9.393 0.000) 13.284 7.825 ( 4.788 4.788 0.000) 6.771 8.173 ( 3.053 3.053 0.000) 4.318 8.739 ( -3.500 -3.500 0.000) 4.950 9.048 ( -0.997 -0.997 0.000) 1.410 9.303 ( -3.031 -3.031 0.000) 4.286 11.900 ( -21.118 -21.118 0.000) 29.865 12.623 ( -18.600 -18.600 0.000) 26.304 13.115 ( 26.499 26.499 0.000) 37.476 14.397 ( 11.781 11.781 0.000) 16.661 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 22.582 12.614 0.000) 25.867 2.066 ( 16.847 15.761 0.000) 23.071 2.384 ( 8.274 4.487 0.000) 9.412 2.553 ( -2.305 -4.150 0.000) 4.747 2.915 ( 9.015 11.413 0.000) 14.544 3.124 ( 28.785 14.873 0.000) 32.401 3.643 ( -0.835 -5.297 0.000) 5.363 3.810 ( -3.730 13.021 0.000) 13.544 3.907 ( -4.793 10.839 0.000) 11.851 4.332 ( 9.153 1.831 0.000) 9.335 4.622 ( 22.571 5.318 0.000) 23.189 5.625 ( -0.072 1.858 0.000) 1.860 6.612 ( 6.509 10.398 0.000) 12.267 7.085 ( -1.829 4.895 0.000) 5.226 7.539 ( 12.632 6.591 0.000) 14.248 7.891 ( 2.774 7.450 0.000) 7.949 8.274 ( 7.518 0.632 0.000) 7.545 8.661 ( -4.055 -3.307 0.000) 5.233 9.076 ( 3.838 -4.367 0.000) 5.814 9.362 ( 8.396 -16.061 0.000) 18.123 11.454 ( -24.106 -15.719 0.000) 28.778 12.249 ( -20.347 -25.509 0.000) 32.630 13.612 ( 24.485 28.226 0.000) 37.366 14.597 ( 8.659 14.010 0.000) 16.470 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 21.420 7.860 0.000) 22.817 2.385 ( 15.918 12.026 0.000) 19.950 2.541 ( 7.315 4.082 0.000) 8.377 2.546 ( 2.225 -2.451 0.000) 3.310 3.064 ( 6.732 11.495 0.000) 13.321 3.563 ( 8.992 4.321 0.000) 9.976 3.687 ( 12.019 -0.685 0.000) 12.039 3.714 ( -6.176 10.889 0.000) 12.519 3.787 ( -7.085 13.354 0.000) 15.117 4.428 ( 1.150 1.730 0.000) 2.077 5.051 ( 20.821 3.855 0.000) 21.174 5.644 ( 2.030 4.046 0.000) 4.527 6.732 ( 5.825 12.382 0.000) 13.683 7.046 ( -2.023 6.135 0.000) 6.460 7.754 ( 9.376 6.461 0.000) 11.387 7.955 ( 3.949 6.567 0.000) 7.662 8.448 ( 9.644 -2.143 0.000) 9.879 8.602 ( -1.774 -3.625 0.000) 4.035 9.195 ( 8.727 -5.812 0.000) 10.485 9.600 ( 15.701 -25.522 0.000) 29.965 10.996 ( -23.178 -13.806 0.000) 26.978 11.832 ( -22.968 -30.251 0.000) 37.982 14.042 ( 19.886 28.221 0.000) 34.524 14.724 ( 4.489 16.712 0.000) 17.305 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 9.421 3.613 0.000) 10.090 2.615 ( 3.328 3.889 0.000) 5.118 2.689 ( 13.222 0.013 0.000) 13.222 2.694 ( 12.443 8.995 0.000) 15.354 3.193 ( 7.088 11.476 0.000) 13.488 3.572 ( -2.736 -0.809 0.000) 2.853 3.577 ( -7.618 9.108 0.000) 11.874 3.645 ( -7.561 13.973 0.000) 15.887 3.979 ( 12.823 3.704 0.000) 13.348 4.397 ( -3.706 2.738 0.000) 4.608 5.401 ( 15.131 3.813 0.000) 15.604 5.692 ( 2.448 4.865 0.000) 5.446 6.833 ( 4.600 12.857 0.000) 13.655 7.007 ( -2.055 7.795 0.000) 8.061 7.906 ( 6.554 5.518 0.000) 8.567 8.028 ( 2.972 4.760 0.000) 5.612 8.600 ( 1.572 -3.578 0.000) 3.908 8.607 ( 6.089 -3.293 0.000) 6.923 9.420 ( 14.685 -8.053 0.000) 16.749 9.952 ( 20.540 -31.510 0.000) 37.613 10.562 ( -21.866 -13.594 0.000) 25.747 11.366 ( -25.261 -33.399 0.000) 41.876 14.372 ( 14.355 27.178 0.000) 30.736 14.768 ( 0.043 19.756 0.000) 19.756 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 4.675 3.412 0.000) 5.788 2.607 ( -2.752 3.961 0.000) 4.823 2.913 ( 8.304 4.622 0.000) 9.503 2.931 ( 7.818 -0.130 0.000) 7.819 3.340 ( 7.951 12.165 0.000) 14.533 3.454 ( -3.665 9.255 0.000) 9.954 3.489 ( -4.962 2.638 0.000) 5.620 3.497 ( -7.610 12.057 0.000) 14.258 4.172 ( 7.879 3.580 0.000) 8.654 4.302 ( -5.872 3.458 0.000) 6.815 5.625 ( 7.984 4.181 0.000) 9.013 5.711 ( -1.238 4.675 0.000) 4.836 6.909 ( 3.328 11.839 0.000) 12.298 6.964 ( -2.472 9.893 0.000) 10.197 8.007 ( 3.917 4.343 0.000) 5.848 8.052 ( -0.586 3.912 0.000) 3.955 8.647 ( 2.549 -3.290 0.000) 4.162 8.671 ( 0.644 -3.318 0.000) 3.380 9.753 ( 19.420 -10.897 0.000) 22.269 10.148 ( -21.157 -12.955 0.000) 24.808 10.384 ( 24.094 -34.671 0.000) 42.221 10.869 ( -25.893 -35.091 0.000) 43.610 14.597 ( 9.075 25.354 0.000) 26.930 14.726 ( -4.387 22.796 0.000) 23.214 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 16.985 16.985 0.000) 24.021 2.343 ( 13.155 13.155 0.000) 18.604 2.505 ( -0.587 -0.587 0.000) 0.830 2.507 ( 7.871 7.871 0.000) 11.131 3.115 ( 9.176 9.176 0.000) 12.977 3.476 ( 20.098 20.098 0.000) 28.422 3.573 ( -2.106 -2.106 0.000) 2.978 3.906 ( -1.692 -1.692 0.000) 2.393 4.039 ( 1.710 1.710 0.000) 2.418 4.425 ( 6.252 6.252 0.000) 8.842 4.826 ( 15.877 15.877 0.000) 22.453 5.673 ( 3.111 3.111 0.000) 4.400 6.803 ( 9.230 9.230 0.000) 13.053 7.135 ( 0.809 0.809 0.000) 1.144 7.732 ( 11.992 11.992 0.000) 16.959 8.014 ( 4.922 4.922 0.000) 6.961 8.308 ( 3.257 3.257 0.000) 4.606 8.592 ( -3.670 -3.670 0.000) 5.190 8.986 ( -3.010 -3.010 0.000) 4.256 9.198 ( -1.717 -1.717 0.000) 2.428 11.098 ( -20.741 -20.741 0.000) 29.332 11.743 ( -26.638 -26.638 0.000) 37.672 14.132 ( 25.022 25.022 0.000) 35.387 14.845 ( 11.419 11.419 0.000) 16.148 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 16.023 11.032 0.000) 19.454 2.543 ( 5.164 2.327 0.000) 5.664 2.568 ( 9.706 6.792 0.000) 11.847 2.682 ( 9.956 10.364 0.000) 14.371 3.266 ( 6.698 9.286 0.000) 11.450 3.549 ( -0.467 -2.839 0.000) 2.877 3.813 ( -6.880 -0.176 0.000) 6.882 3.845 ( 17.093 13.279 0.000) 21.645 4.002 ( -4.586 7.526 0.000) 8.813 4.505 ( 1.566 5.570 0.000) 5.786 5.177 ( 18.791 9.656 0.000) 21.127 5.742 ( 3.816 5.863 0.000) 6.996 6.964 ( 7.380 11.363 0.000) 13.549 7.141 ( 0.202 3.719 0.000) 3.725 7.941 ( 8.684 12.319 0.000) 15.072 8.086 ( 3.008 6.480 0.000) 7.144 8.406 ( 6.720 -1.995 0.000) 7.009 8.534 ( -1.806 -2.949 0.000) 3.458 9.016 ( 6.057 -13.022 0.000) 14.362 9.244 ( 5.895 -9.553 0.000) 11.226 10.677 ( -22.409 -18.991 0.000) 29.374 11.226 ( -27.089 -31.911 0.000) 41.858 14.561 ( 19.310 24.820 0.000) 31.447 15.029 ( 7.518 14.435 0.000) 16.276 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 7.678 6.622 0.000) 10.139 2.704 ( 3.996 4.533 0.000) 6.042 2.733 ( 13.241 4.442 0.000) 13.966 2.864 ( 8.345 9.336 0.000) 12.522 3.394 ( 7.135 8.880 0.000) 11.391 3.542 ( -0.560 -1.960 0.000) 2.039 3.666 ( -7.815 0.172 0.000) 7.817 3.886 ( -7.079 10.216 0.000) 12.429 4.118 ( 11.286 9.859 0.000) 14.986 4.491 ( -2.751 6.281 0.000) 6.857 5.507 ( 14.709 7.285 0.000) 16.415 5.809 ( 2.667 6.979 0.000) 7.471 7.081 ( 4.599 12.388 0.000) 13.214 7.148 ( 0.520 6.672 0.000) 6.692 8.064 ( 4.519 10.562 0.000) 11.488 8.135 ( 1.833 5.802 0.000) 6.085 8.534 ( 1.731 -2.752 0.000) 3.251 8.535 ( 5.642 -4.001 0.000) 6.916 9.201 ( 12.811 -16.424 0.000) 20.830 9.422 ( 12.700 -19.964 0.000) 23.661 10.250 ( -21.532 -18.475 0.000) 28.372 10.699 ( -27.415 -34.788 0.000) 44.292 14.872 ( 12.990 23.886 0.000) 27.190 15.132 ( 3.108 17.434 0.000) 17.709 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 5.457 6.975 0.000) 8.856 2.716 ( -2.389 6.615 0.000) 7.034 2.953 ( 7.617 2.545 0.000) 8.031 2.988 ( 3.581 4.090 0.000) 5.436 3.495 ( 0.682 0.035 0.000) 0.683 3.536 ( -4.872 0.259 0.000) 4.879 3.577 ( 7.256 9.541 0.000) 11.987 3.737 ( -8.291 11.147 0.000) 13.892 4.293 ( 7.297 8.298 0.000) 11.050 4.412 ( -5.182 7.275 0.000) 8.932 5.729 ( 8.218 6.650 0.000) 10.572 5.823 ( -1.682 6.831 0.000) 7.035 7.141 ( 1.751 11.794 0.000) 11.924 7.155 ( 0.024 9.628 0.000) 9.628 8.127 ( 2.217 7.735 0.000) 8.046 8.151 ( -0.198 5.886 0.000) 5.890 8.582 ( 2.436 -2.967 0.000) 3.839 8.601 ( 0.996 -3.656 0.000) 3.789 9.496 ( 17.267 -16.429 0.000) 23.834 9.737 ( 19.993 -30.208 0.000) 36.225 9.853 ( -19.641 -17.427 0.000) 26.258 10.182 ( -25.627 -34.893 0.000) 43.293 15.064 ( 6.998 22.321 0.000) 23.392 15.146 ( -1.670 20.141 0.000) 20.210 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 9.769 9.769 0.000) 13.815 2.648 ( 8.796 8.796 0.000) 12.440 2.678 ( 5.236 5.236 0.000) 7.405 2.902 ( 11.330 11.330 0.000) 16.023 3.419 ( 6.635 6.635 0.000) 9.384 3.502 ( -1.688 -1.688 0.000) 2.387 3.744 ( -5.971 -5.971 0.000) 8.444 4.070 ( -0.019 -0.019 0.000) 0.026 4.106 ( 12.766 12.766 0.000) 18.053 4.592 ( 2.613 2.613 0.000) 3.696 5.414 ( 13.988 13.988 0.000) 19.782 5.858 ( 5.788 5.788 0.000) 8.186 7.162 ( 8.946 8.946 0.000) 12.651 7.204 ( 3.217 3.217 0.000) 4.550 8.180 ( 10.700 10.700 0.000) 15.131 8.183 ( 3.256 3.256 0.000) 4.605 8.383 ( 0.332 0.332 0.000) 0.470 8.502 ( -0.220 -0.220 0.000) 0.311 8.820 ( -4.856 -4.856 0.000) 6.867 9.152 ( -1.585 -1.585 0.000) 2.241 10.280 ( -21.639 -21.639 0.000) 30.602 10.621 ( -30.547 -30.547 0.000) 43.200 14.982 ( 18.635 18.635 0.000) 26.353 15.270 ( 10.449 10.449 0.000) 14.777 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 7.290 7.936 0.000) 10.776 2.773 ( 4.315 2.899 0.000) 5.199 2.855 ( 11.344 8.074 0.000) 13.924 3.073 ( 5.467 11.920 0.000) 13.114 3.475 ( -0.533 -1.322 0.000) 1.425 3.554 ( 7.451 4.298 0.000) 8.602 3.612 ( -7.112 -4.961 0.000) 8.671 4.020 ( -4.712 3.620 0.000) 5.943 4.317 ( 9.004 9.951 0.000) 13.420 4.602 ( -1.383 4.482 0.000) 4.691 5.678 ( 12.536 10.068 0.000) 16.079 5.948 ( 3.138 7.003 0.000) 7.674 7.271 ( 3.603 6.262 0.000) 7.224 7.300 ( 5.142 10.110 0.000) 11.343 8.221 ( 1.231 2.529 0.000) 2.813 8.277 ( 0.314 9.837 0.000) 9.842 8.464 ( 6.597 -2.486 0.000) 7.050 8.521 ( 1.983 1.939 0.000) 2.773 8.849 ( 7.429 -15.898 0.000) 17.548 9.172 ( 3.800 -9.115 0.000) 9.876 9.866 ( -20.710 -20.780 0.000) 29.338 10.054 ( -28.019 -31.574 0.000) 42.213 15.276 ( 11.858 17.746 0.000) 21.343 15.427 ( 5.721 12.990 0.000) 14.194 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( 4.710 6.758 0.000) 8.238 2.823 ( 0.249 3.899 0.000) 3.907 3.042 ( 7.214 7.254 0.000) 10.230 3.115 ( -0.601 9.597 0.000) 9.616 3.461 ( -0.414 -2.658 0.000) 2.690 3.495 ( -4.341 -3.851 0.000) 5.803 3.726 ( 9.605 5.130 0.000) 10.889 3.898 ( -7.836 5.265 0.000) 9.440 4.458 ( 5.831 8.110 0.000) 9.989 4.550 ( -3.784 6.361 0.000) 7.401 5.875 ( 7.575 8.101 0.000) 11.091 5.964 ( -1.737 7.418 0.000) 7.618 7.333 ( 2.567 8.881 0.000) 9.245 7.355 ( 0.650 10.277 0.000) 10.297 8.242 ( 1.072 2.510 0.000) 2.729 8.264 ( -1.092 4.605 0.000) 4.732 8.557 ( 2.486 0.396 0.000) 2.517 8.562 ( 1.557 1.766 0.000) 2.354 9.089 ( 17.109 -22.737 0.000) 28.455 9.305 ( 10.148 -16.383 0.000) 19.271 9.475 ( -21.037 -22.525 0.000) 30.821 9.578 ( -19.404 -25.774 0.000) 32.262 15.441 ( 5.389 16.579 0.000) 17.433 15.487 ( 0.463 15.028 0.000) 15.035 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( 5.919 5.919 0.000) 8.371 2.829 ( 2.960 2.960 0.000) 4.186 3.038 ( 10.519 10.519 0.000) 14.877 3.269 ( 6.231 6.231 0.000) 8.812 3.455 ( 0.210 0.210 0.000) 0.297 3.501 ( -5.937 -5.937 0.000) 8.396 3.630 ( 4.274 4.274 0.000) 6.044 4.030 ( -2.368 -2.368 0.000) 3.349 4.483 ( 7.104 7.104 0.000) 10.046 4.653 ( 0.947 0.947 0.000) 1.340 5.873 ( 9.557 9.557 0.000) 13.516 6.059 ( 4.063 4.063 0.000) 5.746 7.392 ( 6.147 6.147 0.000) 8.694 7.459 ( 6.109 6.109 0.000) 8.639 8.241 ( 0.356 0.356 0.000) 0.504 8.330 ( -2.709 -2.709 0.000) 3.831 8.527 ( 7.064 7.064 0.000) 9.990 8.590 ( 3.838 3.838 0.000) 5.427 8.659 ( -2.949 -2.949 0.000) 4.170 9.040 ( -4.157 -4.157 0.000) 5.879 9.478 ( -18.848 -18.848 0.000) 26.656 9.493 ( -26.268 -26.268 0.000) 37.148 15.552 ( 10.932 10.932 0.000) 15.461 15.627 ( 7.690 7.690 0.000) 10.875 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 2.172 3.570 0.000) 4.178 2.878 ( 1.665 2.317 0.000) 2.853 3.232 ( 8.339 11.560 0.000) 14.254 3.307 ( -0.452 6.213 0.000) 6.229 3.409 ( -2.677 -4.541 0.000) 5.271 3.435 ( -3.357 3.133 0.000) 4.592 3.768 ( 9.383 -0.607 0.000) 9.403 3.936 ( -7.210 -1.231 0.000) 7.314 4.590 ( 4.087 5.463 0.000) 6.823 4.645 ( -1.649 3.456 0.000) 3.829 6.026 ( 5.919 7.106 0.000) 9.248 6.092 ( -0.837 5.371 0.000) 5.436 7.493 ( 3.895 7.359 0.000) 8.326 7.526 ( 0.762 7.040 0.000) 7.082 8.250 ( 0.695 -0.519 0.000) 0.868 8.276 ( -2.196 -1.818 0.000) 2.850 8.629 ( 2.931 5.479 0.000) 6.214 8.638 ( 1.703 4.633 0.000) 4.936 8.740 ( 10.016 -12.171 0.000) 15.762 9.031 ( 3.549 -12.034 0.000) 12.547 9.038 ( -20.205 -19.910 0.000) 28.366 9.181 ( -11.897 -17.337 0.000) 21.027 15.698 ( 4.291 10.076 0.000) 10.952 15.720 ( 1.917 9.076 0.000) 9.277 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( 1.392 1.392 0.000) 1.969 2.920 ( 1.084 1.084 0.000) 1.533 3.316 ( -0.809 -0.809 0.000) 1.143 3.331 ( -2.447 -2.447 0.000) 3.460 3.457 ( 10.255 10.255 0.000) 14.503 3.567 ( 2.691 2.691 0.000) 3.806 3.743 ( 1.531 1.531 0.000) 2.165 3.858 ( -6.506 -6.506 0.000) 9.201 4.666 ( 2.399 2.399 0.000) 3.392 4.684 ( 0.569 0.569 0.000) 0.805 6.132 ( 3.617 3.617 0.000) 5.115 6.157 ( 1.137 1.137 0.000) 1.608 7.599 ( 3.238 3.238 0.000) 4.580 7.613 ( 1.844 1.844 0.000) 2.608 8.248 ( 0.076 0.076 0.000) 0.107 8.249 ( -0.490 -0.490 0.000) 0.693 8.622 ( 0.763 0.763 0.000) 1.079 8.712 ( 2.287 2.287 0.000) 3.235 8.716 ( 1.988 1.988 0.000) 2.811 8.741 ( -10.765 -10.765 0.000) 15.224 8.867 ( -3.828 -3.828 0.000) 5.413 8.916 ( -8.975 -8.975 0.000) 12.693 15.829 ( 3.536 3.536 0.000) 5.000 15.836 ( 2.849 2.849 0.000) 4.029 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 0.000 0.000 24.740) 24.740 0.488 ( 0.000 0.000 24.740) 24.740 0.796 ( 0.000 0.000 41.175) 41.175 1.962 ( 0.000 0.000 -7.934) 7.934 1.962 ( -0.000 -0.000 -7.934) 7.934 3.345 ( 0.000 0.000 -15.524) 15.524 3.351 ( 0.000 0.000 4.624) 4.624 3.351 ( -0.000 0.000 4.624) 4.624 3.715 ( -0.000 0.000 -1.792) 1.792 3.715 ( 0.000 0.000 -1.792) 1.792 3.966 ( 0.000 0.000 0.350) 0.350 5.908 ( 0.000 0.000 3.553) 3.553 6.187 ( 0.000 0.000 0.779) 0.779 6.187 ( -0.000 0.000 0.779) 0.779 6.965 ( -0.000 -0.000 0.764) 0.764 6.965 ( 0.000 0.000 0.764) 0.764 8.847 ( 0.000 0.000 -0.192) 0.192 9.112 ( 0.000 0.000 -0.625) 0.625 9.280 ( 0.000 0.000 -0.034) 0.034 9.434 ( 0.000 0.000 0.774) 0.774 9.434 ( 0.000 -0.000 0.774) 0.774 13.341 ( 0.000 0.000 -0.022) 0.022 13.341 ( 0.000 0.000 -0.022) 0.022 16.160 ( 0.000 0.000 0.218) 0.218 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 13.468 0.000 20.167) 24.251 0.746 ( 21.724 0.000 15.954) 26.953 1.271 ( 40.512 0.000 20.338) 45.330 2.014 ( 5.285 0.000 -7.727) 9.362 2.094 ( 9.482 0.000 -10.063) 13.826 2.923 ( -13.369 0.000 -1.653) 13.471 3.352 ( 0.065 0.000 4.427) 4.427 3.634 ( 18.199 0.000 5.823) 19.108 3.698 ( -1.703 0.000 -1.696) 2.404 3.854 ( 12.289 0.000 -1.707) 12.407 3.949 ( 0.047 0.000 0.201) 0.206 5.795 ( -6.332 0.000 -0.604) 6.361 6.202 ( 1.591 0.000 0.739) 1.754 6.851 ( 25.779 0.000 -29.842) 39.435 6.960 ( -0.473 0.000 0.699) 0.844 7.077 ( 11.252 0.000 -2.758) 11.585 8.534 ( -17.307 0.000 17.997) 24.969 8.845 ( -1.245 0.000 0.261) 1.272 9.102 ( -0.586 0.000 -0.604) 0.842 9.496 ( 6.451 0.000 0.639) 6.482 11.001 ( 68.402 0.000 -38.732) 78.607 13.255 ( -13.693 0.000 4.347) 14.366 13.291 ( -5.218 0.000 -0.008) 5.218 14.770 ( -65.405 0.000 55.774) 85.957 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 21.400 0.000 10.197) 23.706 1.202 ( 24.239 0.000 9.381) 25.991 2.080 ( 37.811 0.000 2.635) 37.903 2.158 ( 9.407 0.000 -7.103) 11.788 2.292 ( 13.278 0.000 -5.573) 14.401 2.792 ( -2.237 0.000 -1.718) 2.821 3.351 ( -0.272 0.000 3.859) 3.869 3.649 ( -3.488 0.000 -1.424) 3.768 3.892 ( -2.410 0.000 -1.038) 2.624 4.044 ( 21.851 0.000 3.856) 22.188 4.199 ( 18.778 0.000 1.094) 18.810 5.671 ( -5.784 0.000 -1.591) 5.999 6.247 ( 3.082 0.000 0.619) 3.144 6.946 ( -1.063 0.000 0.516) 1.182 7.198 ( 15.382 0.000 -10.087) 18.394 7.311 ( 11.356 0.000 -13.539) 17.671 8.364 ( -2.994 0.000 13.653) 13.978 8.803 ( -2.991 0.000 0.557) 3.043 9.107 ( 1.360 0.000 -0.661) 1.512 9.680 ( 12.486 0.000 0.295) 12.489 11.940 ( 30.853 0.000 -16.549) 35.011 12.746 ( -29.462 0.000 14.459) 32.819 13.141 ( -10.226 0.000 0.022) 10.226 14.210 ( -5.192 0.000 16.015) 16.835 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 25.358 0.000 2.900) 25.523 1.656 ( 22.611 0.000 6.007) 23.395 2.364 ( 11.640 0.000 -6.068) 13.127 2.378 ( 5.509 0.000 -12.250) 13.431 2.783 ( 5.628 0.000 3.031) 6.392 2.894 ( 30.533 0.000 1.483) 30.569 3.338 ( -1.229 0.000 2.982) 3.226 3.563 ( -5.421 0.000 -1.018) 5.516 3.842 ( -2.410 0.000 -0.379) 2.440 4.355 ( 9.360 0.000 0.849) 9.399 4.613 ( 23.596 0.000 3.744) 23.891 5.591 ( -2.307 0.000 -0.853) 2.460 6.319 ( 4.349 0.000 0.429) 4.370 6.918 ( -1.844 0.000 0.260) 1.862 7.467 ( 11.526 0.000 -0.878) 11.559 7.524 ( 11.404 0.000 -13.889) 17.971 8.388 ( 5.296 0.000 8.721) 10.203 8.742 ( -3.059 0.000 1.006) 3.221 9.164 ( 4.897 0.000 -0.265) 4.904 9.972 ( 17.665 0.000 -0.107) 17.665 11.848 ( -28.974 0.000 7.779) 30.001 12.779 ( 24.461 0.000 -5.674) 25.111 12.899 ( -14.815 0.000 0.030) 14.815 14.221 ( 2.748 0.000 2.579) 3.769 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 24.258 0.000 -1.631) 24.313 2.069 ( 20.220 0.000 3.807) 20.576 2.466 ( 4.922 0.000 -9.800) 10.967 2.594 ( 11.883 0.000 -4.720) 12.786 2.834 ( 1.357 0.000 8.176) 8.288 3.299 ( -2.923 0.000 1.845) 3.457 3.405 ( 17.710 0.000 -5.330) 18.495 3.439 ( -7.409 0.000 -0.493) 7.425 3.827 ( 2.335 0.000 0.350) 2.361 4.434 ( -0.272 0.000 -0.122) 0.298 5.049 ( 20.736 0.000 4.667) 21.254 5.583 ( 1.322 0.000 0.772) 1.531 6.412 ( 5.238 0.000 0.191) 5.241 6.873 ( -2.810 0.000 -0.004) 2.810 7.654 ( 8.553 0.000 -1.923) 8.766 7.735 ( 9.860 0.000 -7.384) 12.318 8.538 ( 8.898 0.000 3.771) 9.664 8.695 ( -1.579 0.000 0.959) 1.848 9.310 ( 10.573 0.000 0.372) 10.579 10.353 ( 21.577 0.000 -0.411) 21.581 11.299 ( -26.425 0.000 2.785) 26.571 12.574 ( -18.779 0.000 -0.020) 18.779 13.246 ( 22.281 0.000 -3.228) 22.514 14.256 ( 0.255 0.000 -0.627) 0.677 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 13.733 0.000 -3.240) 14.110 2.435 ( 17.787 0.000 2.230) 17.927 2.603 ( 8.150 0.000 -2.933) 8.661 2.813 ( 10.655 0.000 -3.243) 11.138 2.856 ( 3.546 0.000 6.101) 7.057 3.212 ( -6.846 0.000 0.425) 6.859 3.286 ( -7.788 0.000 0.224) 7.792 3.520 ( -3.318 0.000 -5.744) 6.634 3.968 ( 9.780 0.000 -1.918) 9.966 4.376 ( -5.045 0.000 -0.813) 5.110 5.391 ( 14.384 0.000 4.908) 15.198 5.628 ( 2.738 0.000 2.334) 3.598 6.518 ( 5.623 0.000 -0.045) 5.623 6.809 ( -3.860 0.000 -0.203) 3.866 7.805 ( 7.011 0.000 -2.617) 7.484 7.890 ( 5.891 0.000 -4.681) 7.525 8.678 ( 3.454 0.000 0.574) 3.501 8.692 ( 2.692 0.000 0.749) 2.795 9.580 ( 17.388 0.000 0.204) 17.389 10.794 ( 23.949 0.000 -0.532) 23.954 10.828 ( -22.981 0.000 -0.614) 22.989 12.181 ( -21.903 0.000 -0.145) 21.904 13.623 ( 16.931 0.000 -1.670) 17.013 14.220 ( -4.090 0.000 -1.210) 4.265 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 7.212 0.000 0.859) 7.263 2.627 ( -4.377 0.000 4.016) 5.940 2.754 ( 15.265 0.000 1.110) 15.305 3.000 ( 8.507 0.000 -1.773) 8.690 3.021 ( -12.077 0.000 0.328) 12.081 3.080 ( 16.286 0.000 -3.220) 16.601 3.151 ( -6.976 0.000 -0.395) 6.988 3.364 ( -12.022 0.000 -5.123) 13.068 4.132 ( 7.306 0.000 -2.428) 7.699 4.262 ( -6.385 0.000 -1.582) 6.578 5.596 ( 6.821 0.000 4.362) 8.097 5.660 ( -0.216 0.000 3.413) 3.420 6.626 ( 5.457 0.000 -0.221) 5.462 6.725 ( -4.813 0.000 -0.282) 4.821 7.915 ( 4.111 0.000 -3.032) 5.108 7.952 ( 0.478 0.000 -3.628) 3.659 8.716 ( 1.978 0.000 -0.134) 1.982 8.738 ( 0.290 0.000 -0.186) 0.344 9.964 ( 21.744 0.000 -0.863) 21.761 10.393 ( -22.452 0.000 -1.574) 22.507 11.266 ( 24.707 0.000 -0.478) 24.712 11.737 ( -23.957 0.000 -0.319) 23.960 13.903 ( 12.248 0.000 -1.074) 12.295 14.100 ( -8.254 0.000 -1.071) 8.323 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 10.973 10.973 14.585) 21.296 1.025 ( 19.581 19.581 9.125) 29.156 1.558 ( 28.441 28.441 16.650) 43.532 2.026 ( 3.314 3.314 -6.223) 7.790 2.210 ( 8.490 8.490 -11.085) 16.342 2.818 ( -5.944 -5.944 -1.765) 8.589 3.526 ( 7.874 7.874 3.232) 11.596 3.653 ( 8.527 8.527 5.107) 13.095 3.828 ( 1.524 1.524 -2.283) 3.140 3.835 ( 5.861 5.861 -0.302) 8.294 3.906 ( 1.690 1.690 2.162) 3.223 5.748 ( -4.306 -4.306 -1.240) 6.215 6.273 ( 4.243 4.243 1.002) 6.084 6.965 ( 7.492 7.492 -13.069) 16.824 7.039 ( 4.036 4.036 -0.024) 5.708 7.146 ( 10.252 10.252 -18.592) 23.577 8.451 ( -6.299 -6.299 16.341) 18.611 8.835 ( -1.264 -1.264 0.097) 1.790 9.090 ( -0.894 -0.894 -0.493) 1.357 9.409 ( -1.405 -1.405 1.625) 2.566 11.559 ( 40.258 40.258 -30.184) 64.440 13.154 ( -17.157 -17.157 13.029) 27.541 13.159 ( -9.438 -9.438 -0.259) 13.349 14.411 ( -19.544 -19.544 37.396) 46.502 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 20.605 7.052 6.699) 22.785 1.411 ( 20.448 17.267 6.265) 27.486 2.123 ( 11.213 3.441 -4.084) 12.420 2.234 ( 30.330 10.429 2.348) 32.159 2.370 ( 9.963 5.684 -9.504) 14.896 2.771 ( 1.346 0.358 2.223) 2.623 3.541 ( -1.309 16.206 2.338) 16.426 3.763 ( -3.243 8.642 -1.164) 9.303 3.814 ( -1.750 -4.229 0.935) 4.671 4.044 ( 20.344 0.940 3.272) 20.626 4.188 ( 19.168 -0.568 1.126) 19.210 5.656 ( -4.473 -1.367 -1.485) 4.907 6.345 ( 3.672 8.052 0.932) 8.899 7.006 ( -0.977 6.001 0.162) 6.082 7.220 ( 13.095 1.129 -2.663) 13.410 7.368 ( 11.114 6.503 -21.132) 24.746 8.362 ( -2.119 -0.267 12.849) 13.025 8.790 ( -3.296 -1.489 0.377) 3.636 9.088 ( 1.082 -1.631 -0.281) 1.977 9.498 ( 9.555 -13.651 1.314) 16.714 12.151 ( 8.825 11.417 -5.013) 15.276 12.714 ( -10.332 1.939 6.301) 12.256 12.967 ( -11.791 -15.915 0.583) 19.816 14.277 ( 1.828 6.656 10.034) 12.179 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 24.739 4.781 1.295) 25.230 1.806 ( 20.199 13.293 4.812) 24.655 2.309 ( 9.200 -0.625 -5.195) 10.584 2.430 ( 4.353 0.309 -13.363) 14.057 2.834 ( 7.417 6.309 5.410) 11.139 2.946 ( 29.714 6.047 2.230) 30.405 3.508 ( -2.160 14.814 1.606) 15.056 3.677 ( -5.575 10.197 -0.834) 11.651 3.777 ( -1.642 -4.822 0.843) 5.163 4.342 ( 9.287 -1.061 0.762) 9.378 4.611 ( 23.819 0.107 3.315) 24.049 5.595 ( -1.597 0.591 -0.727) 1.852 6.423 ( 4.452 9.410 0.661) 10.431 6.975 ( -2.076 5.530 0.340) 5.917 7.468 ( 11.660 0.436 -0.951) 11.707 7.576 ( 10.674 5.309 -14.523) 18.789 8.387 ( 4.831 -0.145 8.514) 9.790 8.721 ( -3.403 -2.067 0.827) 4.067 9.141 ( 4.716 -2.187 -0.011) 5.198 9.748 ( 15.990 -19.560 0.499) 25.269 11.769 ( -29.755 -8.686 7.811) 31.966 12.690 ( -15.761 -19.102 -0.333) 24.767 13.035 ( 25.066 23.358 -5.574) 34.713 14.353 ( 4.418 11.849 1.919) 12.791 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 23.660 3.149 -2.058) 23.957 2.181 ( 18.597 10.253 3.235) 21.481 2.439 ( 5.445 -1.357 -7.867) 9.663 2.569 ( 9.282 -2.059 -3.868) 10.264 2.929 ( 3.608 9.108 7.097) 12.097 3.415 ( 10.780 4.895 -4.245) 12.577 3.463 ( 0.592 11.612 0.271) 11.630 3.555 ( -6.208 10.243 -0.079) 11.977 3.778 ( 3.555 -4.063 0.937) 5.479 4.424 ( -0.023 -0.781 -0.145) 0.795 5.051 ( 20.940 0.379 4.079) 21.337 5.598 ( 1.716 1.637 0.769) 2.493 6.515 ( 5.040 9.737 0.369) 10.971 6.929 ( -2.747 5.349 0.118) 6.015 7.663 ( 8.890 1.332 -2.037) 9.217 7.770 ( 9.025 3.591 -7.558) 12.307 8.526 ( 8.471 -1.177 3.850) 9.379 8.670 ( -1.639 -2.455 0.838) 3.069 9.281 ( 10.101 -2.898 0.377) 10.515 10.101 ( 20.370 -22.993 -0.050) 30.719 11.226 ( -26.025 -7.573 2.489) 27.218 12.343 ( -19.912 -21.762 -0.382) 29.500 13.494 ( 21.636 22.963 -3.153) 31.707 14.414 ( 1.419 14.287 -0.259) 14.360 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 12.854 1.413 -2.871) 13.246 2.518 ( 16.016 7.276 1.567) 17.661 2.584 ( 8.672 -0.181 -1.994) 8.900 2.737 ( 9.184 -3.515 0.358) 9.840 2.998 ( 4.590 10.595 2.837) 11.890 3.352 ( -6.804 11.458 -0.437) 13.333 3.393 ( -7.138 10.389 -0.011) 12.605 3.534 ( -3.619 1.594 -4.235) 5.794 3.948 ( 10.745 -1.310 -1.764) 10.968 4.371 ( -4.846 -0.252 -0.838) 4.925 5.398 ( 14.653 0.795 4.284) 15.287 5.647 ( 2.806 2.043 2.136) 4.075 6.614 ( 5.108 9.284 0.121) 10.597 6.869 ( -3.449 5.867 -0.051) 6.806 7.817 ( 7.020 1.547 -2.535) 7.623 7.912 ( 5.336 2.285 -4.640) 7.431 8.659 ( 2.472 -1.967 0.540) 3.205 8.672 ( 3.806 -1.985 0.896) 4.385 9.539 ( 16.615 -4.209 0.153) 17.141 10.524 ( 23.131 -25.131 -0.349) 34.158 10.760 ( -22.741 -7.138 -0.494) 23.840 11.928 ( -22.943 -23.870 -0.493) 33.112 13.859 ( 16.273 21.862 -1.746) 27.309 14.400 ( -2.888 16.500 -0.738) 16.767 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 6.778 0.464 1.177) 6.895 2.613 ( -3.332 -0.320 3.644) 4.948 2.813 ( 12.989 5.183 0.657) 14.000 2.942 ( 5.010 -3.002 -1.628) 6.064 3.113 ( 6.765 10.045 -0.749) 12.134 3.227 ( -2.920 10.540 -0.631) 10.955 3.273 ( -4.103 10.663 -1.197) 11.488 3.395 ( -9.894 3.216 -4.086) 11.177 4.124 ( 7.706 -0.352 -2.304) 8.050 4.259 ( -6.451 -0.019 -1.566) 6.638 5.608 ( 7.121 1.332 3.831) 8.195 5.677 ( -0.426 1.845 3.043) 3.584 6.709 ( 4.760 8.208 -0.053) 9.489 6.796 ( -4.171 6.925 -0.113) 8.085 7.927 ( 4.111 1.432 -2.873) 5.216 7.966 ( 0.249 1.566 -3.488) 3.831 8.697 ( 2.128 -1.854 -0.079) 2.824 8.721 ( 0.301 -1.733 -0.075) 1.760 9.908 ( 21.062 -5.718 -0.761) 21.838 10.328 ( -22.115 -6.737 -1.367) 23.158 10.989 ( 24.698 -26.015 -0.427) 35.874 11.467 ( -24.644 -25.473 -0.505) 35.446 14.125 ( 11.395 20.497 -1.053) 23.476 14.303 ( -7.139 18.672 -0.808) 20.007 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 16.519 16.519 2.393) 23.484 1.755 ( 17.497 17.497 2.271) 24.849 2.216 ( 6.395 6.395 -2.986) 9.525 2.389 ( 1.135 1.135 -15.645) 15.727 2.627 ( 24.027 24.027 5.071) 34.356 2.859 ( 8.049 8.049 7.256) 13.499 3.672 ( -3.063 -3.063 -0.738) 4.394 3.851 ( 4.847 4.847 1.959) 7.130 3.934 ( 5.209 5.209 1.735) 7.569 4.136 ( 8.742 8.742 1.715) 12.482 4.266 ( 13.106 13.106 1.298) 18.580 5.629 ( -1.226 -1.226 -1.239) 2.131 6.497 ( 7.243 7.243 1.472) 10.349 7.110 ( 1.717 1.717 1.071) 2.654 7.290 ( 8.975 8.975 -1.699) 12.806 7.533 ( 9.471 9.471 -20.660) 24.622 8.357 ( 0.057 0.057 10.752) 10.753 8.742 ( -3.486 -3.486 0.185) 4.933 9.063 ( -0.430 -0.430 0.840) 1.037 9.317 ( -3.304 -3.304 1.935) 5.058 12.008 ( -21.820 -21.820 10.431) 32.573 12.616 ( -18.679 -18.679 -0.661) 26.424 13.046 ( 26.412 26.412 -6.697) 37.947 14.440 ( 9.357 9.357 3.690) 13.738 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 21.557 11.982 -0.561) 24.670 2.086 ( 16.960 14.545 1.925) 22.426 2.355 ( 6.250 4.655 -4.583) 9.041 2.411 ( 3.827 -0.697 -10.028) 10.756 3.010 ( 8.566 10.601 6.340) 15.032 3.142 ( 24.969 14.303 2.339) 28.870 3.632 ( -0.938 -4.176 -0.766) 4.348 3.829 ( -4.010 11.270 1.472) 12.052 3.923 ( -4.495 11.871 1.530) 12.786 4.338 ( 8.540 1.670 0.597) 8.723 4.644 ( 22.936 4.529 2.104) 23.474 5.620 ( 0.518 2.038 -0.491) 2.159 6.626 ( 6.338 10.733 1.352) 12.537 7.093 ( -2.084 5.137 0.795) 5.600 7.519 ( 12.442 6.013 -2.035) 13.968 7.712 ( 8.882 8.160 -14.108) 18.561 8.386 ( 3.592 0.200 7.782) 8.574 8.666 ( -3.944 -3.567 0.396) 5.332 9.089 ( 3.380 -3.223 1.046) 4.786 9.372 ( 8.182 -16.380 1.179) 18.348 11.514 ( -26.933 -17.273 5.774) 32.513 12.242 ( -20.340 -25.657 -0.647) 32.748 13.563 ( 25.696 28.931 -4.657) 38.974 14.610 ( 7.828 13.674 1.153) 15.798 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 20.934 7.974 -2.275) 22.517 2.402 ( 15.273 11.133 1.602) 18.968 2.437 ( 5.556 1.161 -7.201) 9.169 2.566 ( 9.183 2.754 -0.335) 9.593 3.133 ( 4.705 10.988 6.049) 13.396 3.522 ( 8.741 6.311 -3.623) 11.374 3.661 ( 6.172 0.393 -1.712) 6.417 3.728 ( -6.265 9.613 1.060) 11.523 3.827 ( -3.078 12.586 2.981) 13.295 4.424 ( 0.732 1.521 -0.315) 1.717 5.078 ( 21.018 2.885 2.572) 21.371 5.652 ( 2.690 4.027 0.728) 4.897 6.742 ( 5.623 12.773 0.969) 13.989 7.051 ( -2.130 6.341 0.469) 6.706 7.730 ( 9.325 6.354 -2.301) 11.516 7.869 ( 7.242 6.496 -7.649) 12.375 8.496 ( 7.139 -1.837 4.056) 8.414 8.607 ( -1.780 -3.860 0.501) 4.280 9.200 ( 8.417 -5.601 0.513) 10.123 9.605 ( 15.455 -25.365 0.544) 29.707 11.013 ( -24.790 -14.336 1.628) 28.683 11.825 ( -23.033 -30.314 -0.722) 38.078 14.012 ( 20.623 28.427 -2.889) 35.238 14.728 ( 4.219 16.982 0.325) 17.502 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 10.798 4.479 -1.691) 11.812 2.599 ( 9.314 3.318 -2.003) 10.088 2.671 ( 12.160 4.023 -0.312) 12.812 2.737 ( 9.895 5.570 2.841) 11.705 3.217 ( 4.909 11.353 2.455) 12.610 3.528 ( -3.990 3.476 -3.173) 6.171 3.598 ( -6.618 6.140 0.755) 9.059 3.637 ( -6.759 13.146 -0.736) 14.800 3.967 ( 11.258 4.654 -1.066) 12.228 4.387 ( -4.056 2.566 -1.010) 4.905 5.430 ( 15.141 2.824 2.746) 15.645 5.710 ( 2.810 4.566 1.663) 5.613 6.840 ( 4.455 13.223 0.639) 13.968 7.011 ( -2.078 8.050 0.353) 8.321 7.882 ( 6.569 5.730 -2.244) 9.001 7.981 ( 4.091 4.944 -4.413) 7.788 8.604 ( 1.475 -3.569 0.376) 3.880 8.622 ( 4.983 -3.030 1.393) 5.996 9.420 ( 14.399 -8.178 -0.007) 16.560 9.952 ( 20.322 -31.261 0.102) 37.286 10.559 ( -22.442 -13.472 -0.334) 26.177 11.357 ( -25.254 -33.421 -0.784) 41.897 14.354 ( 14.863 27.209 -1.786) 31.055 14.768 ( -0.129 20.094 -0.013) 20.094 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 6.483 3.855 1.859) 7.768 2.643 ( -2.736 3.614 3.312) 5.614 2.900 ( 8.898 2.078 -1.696) 9.294 2.929 ( 6.673 2.518 0.125) 7.133 3.338 ( 7.433 12.240 -0.137) 14.320 3.436 ( -2.991 7.915 -1.840) 8.659 3.478 ( -5.723 4.975 -0.987) 7.647 3.493 ( -7.824 12.334 -0.443) 14.613 4.150 ( 7.967 3.906 -1.999) 9.095 4.285 ( -6.192 3.456 -1.590) 7.268 5.652 ( 7.803 3.354 2.543) 8.866 5.734 ( -1.014 4.104 2.151) 4.743 6.914 ( 3.250 12.168 0.427) 12.602 6.968 ( -2.455 10.192 0.342) 10.489 7.982 ( 3.715 4.679 -2.388) 6.434 8.020 ( -0.075 4.237 -3.048) 5.220 8.648 ( 2.461 -3.155 0.100) 4.003 8.674 ( 0.329 -3.060 0.268) 3.089 9.748 ( 19.152 -10.796 -0.558) 21.993 10.139 ( -21.077 -12.650 -0.867) 24.597 10.381 ( 23.796 -34.504 -0.243) 41.915 10.862 ( -25.734 -35.058 -0.621) 43.493 14.587 ( 9.463 25.417 -0.977) 27.139 14.722 ( -4.649 23.001 -0.388) 23.469 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 16.732 16.732 -1.621) 23.718 2.354 ( 13.139 13.139 1.051) 18.611 2.403 ( 1.997 1.997 -8.989) 9.422 2.498 ( 8.261 8.261 -0.984) 11.724 3.200 ( 8.540 8.540 7.193) 14.057 3.471 ( 18.320 18.320 -0.342) 25.911 3.566 ( -2.185 -2.185 -0.531) 3.135 3.912 ( -1.807 -1.807 0.535) 2.611 4.072 ( 2.386 2.386 3.018) 4.528 4.424 ( 5.700 5.700 -0.155) 8.062 4.837 ( 15.581 15.581 0.971) 22.056 5.674 ( 3.500 3.500 0.040) 4.950 6.820 ( 9.302 9.302 1.745) 13.270 7.144 ( 0.729 0.729 0.898) 1.367 7.706 ( 11.994 11.994 -2.554) 17.153 7.869 ( 7.792 7.792 -11.272) 15.764 8.401 ( 1.578 1.578 6.375) 6.754 8.592 ( -3.762 -3.762 0.035) 5.320 9.017 ( -3.148 -3.148 2.815) 5.267 9.196 ( -1.905 -1.905 -0.092) 2.696 11.127 ( -22.224 -22.224 2.784) 31.552 11.736 ( -26.582 -26.582 -0.710) 37.599 14.095 ( 25.619 25.619 -3.421) 36.392 14.855 ( 11.318 11.318 0.866) 16.030 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 16.264 11.479 -1.838) 19.992 2.486 ( 7.186 4.403 -4.866) 9.731 2.574 ( 9.445 6.426 0.578) 11.439 2.692 ( 11.381 10.108 0.697) 15.238 3.328 ( 4.765 8.877 5.678) 11.565 3.541 ( -0.395 -2.552 -0.687) 2.672 3.788 ( 10.063 10.336 -3.780) 14.912 3.823 ( -4.073 0.825 0.157) 4.158 4.058 ( -1.644 9.462 4.307) 10.525 4.495 ( 1.230 5.103 -0.986) 5.341 5.186 ( 18.844 8.842 0.825) 20.832 5.750 ( 4.163 5.917 0.774) 7.276 6.981 ( 7.287 11.713 1.691) 13.898 7.149 ( 0.201 3.871 0.795) 3.957 7.917 ( 8.824 12.367 -2.357) 15.374 8.005 ( 6.167 7.077 -6.835) 11.612 8.459 ( 4.535 -1.958 4.086) 6.410 8.536 ( -1.651 -3.094 0.141) 3.510 9.030 ( 4.899 -12.746 1.307) 13.718 9.245 ( 6.211 -9.779 0.135) 11.585 10.684 ( -23.132 -19.375 0.733) 30.183 11.219 ( -27.065 -31.757 -0.613) 41.730 14.535 ( 19.775 25.076 -2.475) 32.031 15.037 ( 7.424 14.584 0.745) 16.382 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 9.075 7.547 -0.028) 11.803 2.690 ( 10.425 5.937 -1.969) 12.157 2.728 ( 8.364 3.146 0.064) 8.936 2.891 ( 8.420 9.232 2.506) 12.744 3.410 ( 4.720 7.843 1.407) 9.262 3.536 ( -0.400 -0.556 -0.323) 0.757 3.672 ( -7.757 0.101 0.529) 7.776 3.859 ( -4.724 9.445 -2.551) 10.864 4.131 ( 8.284 11.001 1.037) 13.810 4.476 ( -2.883 6.059 -1.407) 6.856 5.517 ( 14.800 6.400 0.980) 16.154 5.821 ( 2.742 6.708 1.152) 7.337 7.095 ( 4.427 12.838 1.420) 13.654 7.157 ( 0.583 6.969 0.853) 7.045 8.043 ( 4.705 10.263 -2.020) 11.469 8.097 ( 3.199 6.961 -3.395) 8.380 8.535 ( 2.105 -3.243 0.173) 3.870 8.559 ( 4.241 -3.372 1.958) 5.761 9.198 ( 12.300 -16.521 -0.308) 20.599 9.428 ( 12.767 -19.816 0.535) 23.579 10.250 ( -21.726 -18.287 -0.052) 28.398 10.693 ( -27.368 -34.551 -0.561) 44.081 14.855 ( 13.438 24.013 -1.650) 27.567 15.137 ( 2.885 17.610 0.472) 17.851 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( 6.288 6.987 2.190) 9.651 2.741 ( -1.871 5.748 2.325) 6.477 2.938 ( 8.549 3.166 -1.442) 9.230 3.000 ( 2.140 4.651 1.141) 5.245 3.481 ( 1.148 0.389 -1.337) 1.804 3.538 ( -5.442 0.280 0.140) 5.451 3.576 ( 6.617 9.623 -0.075) 11.678 3.728 ( -7.926 10.731 -0.863) 13.368 4.281 ( 6.859 8.922 -1.176) 11.315 4.396 ( -5.148 7.423 -1.503) 9.158 5.741 ( 8.264 5.908 1.091) 10.217 5.835 ( -1.718 6.312 1.156) 6.643 7.152 ( 1.628 12.166 1.115) 12.325 7.165 ( 0.081 10.037 0.961) 10.083 8.109 ( 2.229 7.869 -1.762) 8.366 8.129 ( 0.193 6.831 -2.057) 7.137 8.585 ( 2.566 -2.917 0.316) 3.897 8.609 ( 0.565 -3.396 0.759) 3.525 9.489 ( 17.385 -16.670 -0.634) 24.094 9.739 ( 19.555 -29.609 0.290) 35.485 9.850 ( -19.667 -17.263 -0.308) 26.171 10.179 ( -25.373 -34.559 -0.280) 42.874 15.055 ( 7.441 22.423 -0.826) 23.640 15.146 ( -2.037 20.274 -0.072) 20.376 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 10.716 10.716 -0.473) 15.162 2.620 ( 9.767 9.767 -2.590) 14.053 2.681 ( 5.166 5.166 0.268) 7.310 2.912 ( 11.566 11.566 0.908) 16.382 3.470 ( 5.591 5.591 4.923) 9.314 3.492 ( -1.782 -1.782 -0.940) 2.690 3.749 ( -5.949 -5.949 0.465) 8.426 3.977 ( 5.605 5.605 -5.486) 9.640 4.199 ( 6.677 6.677 5.301) 10.828 4.575 ( 2.451 2.451 -1.619) 3.826 5.412 ( 13.735 13.735 -0.167) 19.425 5.867 ( 5.779 5.779 0.845) 8.216 7.185 ( 9.151 9.151 2.212) 13.130 7.215 ( 3.382 3.382 1.076) 4.903 8.119 ( 4.743 4.743 -5.164) 8.465 8.161 ( 10.990 10.990 -1.818) 15.649 8.430 ( -0.458 -0.458 3.350) 3.412 8.503 ( -0.188 -0.188 0.161) 0.311 8.830 ( -5.408 -5.408 0.913) 7.703 9.154 ( -1.402 -1.402 0.214) 1.994 10.283 ( -21.691 -21.691 0.335) 30.677 10.618 ( -30.404 -30.404 -0.309) 42.998 14.961 ( 18.941 18.941 -1.970) 26.859 15.279 ( 10.420 10.420 0.870) 14.762 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( 7.832 8.206 1.054) 11.393 2.776 ( 4.425 2.790 0.261) 5.238 2.842 ( 12.043 9.004 -1.266) 15.090 3.093 ( 6.089 11.292 1.860) 12.964 3.462 ( -0.768 -1.406 -1.223) 2.015 3.578 ( 5.821 4.078 2.372) 7.492 3.618 ( -6.969 -4.800 0.554) 8.481 3.989 ( -3.362 3.788 -3.038) 5.905 4.339 ( 7.126 9.799 1.892) 12.263 4.585 ( -1.213 4.551 -1.597) 4.974 5.675 ( 12.617 9.619 -0.271) 15.868 5.955 ( 2.983 6.752 0.690) 7.414 7.284 ( 3.739 6.601 1.346) 7.705 7.325 ( 5.097 10.575 2.358) 11.974 8.182 ( 2.403 3.586 -2.979) 5.245 8.283 ( 1.305 10.869 -0.132) 10.948 8.478 ( 5.118 -2.910 1.193) 6.006 8.524 ( 2.191 1.037 0.376) 2.453 8.847 ( 6.991 -15.750 -0.164) 17.232 9.178 ( 3.997 -9.027 0.590) 9.890 9.870 ( -20.704 -20.518 0.371) 29.151 10.053 ( -27.872 -31.327 -0.078) 41.932 15.262 ( 12.233 17.956 -1.343) 21.768 15.434 ( 5.504 12.997 0.643) 14.129 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( 4.576 6.100 1.329) 7.740 2.831 ( 0.641 3.260 0.719) 3.399 3.045 ( 8.163 8.281 0.270) 11.631 3.136 ( -1.243 9.571 1.995) 9.855 3.452 ( 0.129 -2.603 -0.868) 2.747 3.498 ( -4.777 -3.633 0.327) 6.010 3.723 ( 8.634 4.988 -0.295) 9.976 3.881 ( -7.289 4.973 -1.605) 8.969 4.457 ( 5.119 8.546 -0.140) 9.963 4.539 ( -3.400 6.670 -1.088) 7.565 5.874 ( 7.756 7.646 -0.012) 10.891 5.968 ( -1.944 7.043 0.346) 7.314 7.350 ( 2.762 9.318 1.616) 9.853 7.377 ( 0.397 10.821 2.035) 11.018 8.226 ( 2.290 3.372 -1.228) 4.257 8.268 ( -1.883 5.707 0.143) 6.012 8.559 ( 2.451 0.571 0.156) 2.522 8.567 ( 1.464 0.565 0.492) 1.645 9.084 ( 17.106 -22.309 -0.505) 28.117 9.314 ( 10.198 -16.341 0.862) 19.281 9.474 ( -21.499 -22.497 -0.202) 31.118 9.585 ( -18.891 -25.205 0.677) 31.506 15.435 ( 5.797 16.709 -0.612) 17.696 15.489 ( 0.106 15.087 0.106) 15.087 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 5.641 5.641 0.797) 8.017 2.830 ( 2.937 2.937 0.153) 4.156 3.043 ( 11.319 11.319 0.528) 16.017 3.280 ( 5.999 5.999 1.038) 8.547 3.435 ( -0.782 -0.782 -1.612) 1.955 3.516 ( -4.783 -4.783 1.072) 6.849 3.645 ( 3.581 3.581 1.614) 5.316 4.004 ( -2.040 -2.040 -2.632) 3.906 4.497 ( 6.572 6.572 1.266) 9.381 4.641 ( 1.284 1.284 -1.210) 2.182 5.865 ( 9.510 9.510 -0.695) 13.468 6.061 ( 3.811 3.811 0.234) 5.394 7.412 ( 6.463 6.463 1.902) 9.336 7.492 ( 6.412 6.412 3.147) 9.598 8.217 ( 0.921 0.921 -1.784) 2.208 8.369 ( -2.745 -2.745 3.137) 4.991 8.511 ( 6.544 6.544 -1.450) 9.368 8.583 ( 3.719 3.719 -0.742) 5.312 8.665 ( -2.285 -2.285 0.461) 3.265 9.050 ( -3.945 -3.945 0.906) 5.653 9.488 ( -18.624 -18.624 0.899) 26.354 9.496 ( -26.151 -26.151 0.200) 36.984 15.543 ( 11.205 11.205 -0.896) 15.872 15.633 ( 7.547 7.547 0.515) 10.686 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.879 ( 1.985 3.260 0.355) 3.833 2.880 ( 1.717 2.219 0.170) 2.811 3.245 ( 8.315 11.603 1.331) 14.337 3.315 ( -0.369 5.043 0.840) 5.126 3.398 ( -1.496 -3.264 -0.809) 3.680 3.448 ( -4.078 2.667 1.139) 5.004 3.764 ( 8.392 -0.473 -0.323) 8.411 3.918 ( -6.648 -1.109 -1.803) 6.976 4.594 ( 3.608 5.521 0.319) 6.603 4.640 ( -1.239 3.752 -0.507) 3.984 6.020 ( 6.072 6.936 -0.569) 9.236 6.090 ( -1.067 5.129 -0.208) 5.243 7.520 ( 4.292 7.970 2.532) 9.400 7.560 ( 0.531 7.741 3.202) 8.395 8.244 ( 2.142 -0.469 -0.271) 2.210 8.300 ( -3.573 -1.362 1.929) 4.283 8.613 ( 3.698 3.488 -1.284) 5.243 8.634 ( 1.354 4.704 -0.607) 4.932 8.747 ( 9.740 -10.879 0.642) 14.617 9.037 ( -10.267 -16.358 0.528) 19.320 9.048 ( -6.228 -14.948 1.028) 16.226 9.193 ( -11.799 -16.983 1.196) 20.714 15.694 ( 4.585 10.212 -0.365) 11.200 15.722 ( 1.667 9.062 0.145) 9.215 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.917 ( 1.380 1.380 0.078) 1.954 2.921 ( 1.034 1.034 0.101) 1.465 3.315 ( -0.908 -0.908 -0.131) 1.291 3.328 ( -2.335 -2.335 -0.307) 3.316 3.470 ( 9.902 9.902 1.197) 14.055 3.574 ( 2.615 2.615 0.617) 3.749 3.742 ( 1.318 1.318 -0.114) 1.868 3.846 ( -5.964 -5.964 -1.149) 8.512 4.669 ( 2.277 2.277 0.232) 3.229 4.683 ( 0.751 0.751 -0.057) 1.063 6.125 ( 3.633 3.633 -0.693) 5.185 6.151 ( 1.001 1.001 -0.549) 1.519 7.639 ( 3.853 3.853 3.753) 6.616 7.657 ( 2.067 2.067 4.226) 5.139 8.243 ( 0.725 0.725 0.027) 1.026 8.267 ( -1.572 -1.572 1.302) 2.577 8.616 ( 1.553 1.553 -0.623) 2.283 8.699 ( 1.258 1.258 -1.539) 2.352 8.705 ( 0.990 0.990 -0.530) 1.497 8.745 ( -10.882 -10.882 0.422) 15.395 8.894 ( -2.961 -2.961 2.362) 4.808 8.942 ( -8.090 -8.090 2.295) 11.669 15.828 ( 3.655 3.655 -0.126) 5.171 15.836 ( 2.771 2.771 0.058) 3.920 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.000 0.000 20.080) 20.080 0.921 ( 0.000 0.000 20.080) 20.080 1.548 ( -0.000 0.000 37.187) 37.187 1.764 ( -0.000 0.000 -11.977) 11.977 1.764 ( -0.000 -0.000 -11.977) 11.977 2.943 ( -0.000 -0.000 -25.440) 25.440 3.458 ( -0.000 0.000 5.966) 5.966 3.458 ( 0.000 0.000 5.966) 5.966 3.664 ( -0.000 0.000 -3.470) 3.470 3.664 ( 0.000 0.000 -3.470) 3.470 3.973 ( -0.000 -0.000 0.351) 0.351 5.978 ( 0.000 0.000 3.200) 3.200 6.203 ( -0.000 0.000 0.780) 0.780 6.203 ( 0.000 0.000 0.780) 0.780 6.981 ( 0.000 0.000 0.770) 0.770 6.981 ( 0.000 0.000 0.770) 0.770 8.843 ( 0.000 0.000 -0.194) 0.194 9.099 ( -0.000 0.000 -0.627) 0.627 9.279 ( 0.000 0.000 -0.034) 0.034 9.450 ( 0.000 0.000 0.772) 0.772 9.450 ( -0.000 0.000 0.772) 0.772 13.341 ( -0.000 0.000 -0.022) 0.022 13.341 ( 0.000 0.000 -0.022) 0.022 16.164 ( 0.000 0.000 0.218) 0.218 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 10.054 0.000 20.842) 23.140 1.079 ( 14.873 0.000 17.351) 22.853 1.664 ( 13.694 0.000 10.445) 17.223 1.820 ( 5.734 0.000 -11.830) 13.146 1.931 ( 15.242 0.000 1.542) 15.320 2.770 ( -8.867 0.000 -14.277) 16.807 3.454 ( -0.407 0.000 5.707) 5.721 3.650 ( -1.438 0.000 -3.302) 3.602 3.712 ( 19.380 0.000 2.830) 19.585 3.814 ( 12.813 0.000 -2.386) 13.033 3.957 ( 0.821 0.000 0.657) 1.052 5.811 ( -10.520 0.000 1.985) 10.705 6.217 ( 1.504 0.000 0.740) 1.676 6.470 ( 19.888 0.000 -10.975) 22.715 6.975 ( -0.614 0.000 0.703) 0.934 7.083 ( 8.769 0.000 0.892) 8.814 8.737 ( -15.910 0.000 5.575) 16.858 8.846 ( -1.874 0.000 -0.369) 1.910 9.092 ( -0.554 0.000 -0.402) 0.684 9.510 ( 6.168 0.000 0.637) 6.201 10.599 ( 67.754 0.000 -9.458) 68.411 13.291 ( -5.189 0.000 -0.008) 5.189 13.291 ( -7.217 0.000 0.783) 7.259 15.402 ( -60.583 0.000 16.271) 62.730 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 11.848 0.000 16.416) 20.245 1.427 ( 19.838 0.000 13.287) 23.877 1.947 ( 11.751 0.000 -14.565) 18.714 1.978 ( 10.425 0.000 -11.223) 15.318 2.344 ( 26.916 0.000 8.933) 28.359 2.727 ( 4.255 0.000 -5.232) 6.744 3.440 ( -1.166 0.000 4.949) 5.084 3.608 ( -2.993 0.000 -2.809) 4.105 3.868 ( -1.641 0.000 -1.325) 2.109 4.115 ( 18.711 0.000 2.968) 18.945 4.224 ( 21.996 0.000 1.443) 22.044 5.643 ( -6.382 0.000 -1.080) 6.473 6.260 ( 2.912 0.000 0.622) 2.977 6.874 ( 21.216 0.000 -13.707) 25.259 6.957 ( -1.314 0.000 0.518) 1.412 7.272 ( 10.279 0.000 0.489) 10.291 8.550 ( -4.725 0.000 6.038) 7.668 8.812 ( -2.244 0.000 0.191) 2.252 9.096 ( 1.435 0.000 -0.364) 1.481 9.686 ( 12.050 0.000 0.294) 12.053 11.738 ( 48.236 0.000 -5.592) 48.559 12.920 ( -32.719 0.000 5.049) 33.106 13.142 ( -10.198 0.000 0.022) 10.198 14.487 ( -26.625 0.000 10.693) 28.692 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 17.519 0.000 6.308) 18.620 1.810 ( 19.458 0.000 9.792) 21.783 2.123 ( 8.082 0.000 -13.228) 15.502 2.210 ( 13.317 0.000 -9.681) 16.464 2.821 ( 14.990 0.000 1.130) 15.033 2.922 ( 19.157 0.000 1.147) 19.191 3.405 ( -2.480 0.000 3.738) 4.486 3.534 ( -4.735 0.000 -2.022) 5.149 3.833 ( -1.459 0.000 -0.495) 1.541 4.373 ( 7.847 0.000 0.845) 7.892 4.694 ( 25.096 0.000 4.008) 25.414 5.572 ( -0.989 0.000 -0.978) 1.391 6.328 ( 4.110 0.000 0.432) 4.132 6.923 ( -2.142 0.000 0.258) 2.157 7.264 ( 18.713 0.000 -10.769) 21.591 7.460 ( 8.933 0.000 -0.486) 8.946 8.528 ( 2.162 0.000 5.259) 5.686 8.761 ( -2.787 0.000 0.830) 2.908 9.161 ( 5.580 0.000 -0.050) 5.580 9.970 ( 17.258 0.000 -0.107) 17.258 12.035 ( -33.589 0.000 10.593) 35.220 12.645 ( 27.211 0.000 -7.669) 28.271 12.900 ( -14.833 0.000 0.030) 14.833 14.262 ( -2.927 0.000 1.351) 3.224 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 19.574 0.000 -1.571) 19.637 2.169 ( 17.710 0.000 6.422) 18.838 2.300 ( 10.832 0.000 -6.886) 12.835 2.477 ( 13.926 0.000 -7.153) 15.656 2.981 ( 4.238 0.000 7.349) 8.483 3.278 ( 12.750 0.000 -7.427) 14.756 3.339 ( -4.549 0.000 2.078) 5.001 3.425 ( -6.473 0.000 -0.914) 6.538 3.834 ( 2.402 0.000 0.340) 2.426 4.431 ( -1.116 0.000 -0.144) 1.125 5.148 ( 21.202 0.000 4.731) 21.724 5.598 ( 3.218 0.000 0.581) 3.270 6.416 ( 4.970 0.000 0.195) 4.974 6.873 ( -3.075 0.000 -0.008) 3.075 7.579 ( 13.515 0.000 -6.848) 15.151 7.617 ( 7.671 0.000 -2.249) 7.994 8.611 ( 5.459 0.000 3.164) 6.310 8.713 ( -1.939 0.000 0.796) 2.096 9.319 ( 10.930 0.000 0.468) 10.940 10.344 ( 21.339 0.000 -0.411) 21.343 11.362 ( -31.873 0.000 3.212) 32.034 12.574 ( -18.875 0.000 -0.020) 18.875 13.180 ( 24.794 0.000 -3.077) 24.984 14.239 ( -1.014 0.000 -1.022) 1.440 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 16.719 0.000 -2.576) 16.917 2.493 ( 15.928 0.000 3.603) 16.330 2.541 ( 13.292 0.000 -2.967) 13.620 2.735 ( 12.644 0.000 -4.498) 13.420 3.000 ( -1.369 0.000 8.690) 8.798 3.220 ( -8.088 0.000 0.307) 8.094 3.291 ( -7.291 0.000 0.223) 7.294 3.369 ( -2.500 0.000 -9.506) 9.829 3.939 ( 7.603 0.000 -0.948) 7.661 4.359 ( -5.717 0.000 -0.805) 5.773 5.491 ( 14.046 0.000 4.629) 14.789 5.674 ( 4.061 0.000 2.065) 4.556 6.517 ( 5.386 0.000 -0.042) 5.386 6.805 ( -4.018 0.000 -0.207) 4.023 7.749 ( 6.485 0.000 -2.744) 7.041 7.790 ( 7.579 0.000 -4.909) 9.030 8.692 ( 0.635 0.000 0.608) 0.879 8.706 ( 2.931 0.000 0.699) 3.014 9.584 ( 16.567 0.000 0.222) 16.568 10.783 ( 23.921 0.000 -0.532) 23.927 10.817 ( -25.303 0.000 -0.449) 25.307 12.178 ( -22.074 0.000 -0.145) 22.075 13.590 ( 17.958 0.000 -1.527) 18.023 14.193 ( -4.052 0.000 -1.341) 4.268 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 12.106 0.000 2.650) 12.393 2.699 ( -1.144 0.000 2.488) 2.738 2.782 ( 13.975 0.000 1.643) 14.071 2.959 ( 10.478 0.000 -2.270) 10.721 3.028 ( 7.842 0.000 -0.849) 7.887 3.029 ( -11.476 0.000 0.412) 11.483 3.141 ( -8.453 0.000 -0.519) 8.469 3.234 ( -10.398 0.000 -8.054) 13.152 4.089 ( 7.649 0.000 -1.733) 7.843 4.232 ( -7.130 0.000 -1.340) 7.255 5.683 ( 5.891 0.000 3.932) 7.083 5.727 ( 0.799 0.000 3.039) 3.142 6.621 ( 5.320 0.000 -0.219) 5.324 6.719 ( -4.821 0.000 -0.283) 4.829 7.850 ( 3.649 0.000 -3.159) 4.827 7.875 ( 1.351 0.000 -3.722) 3.959 8.713 ( 1.544 0.000 -0.131) 1.550 8.734 ( -0.176 0.000 -0.132) 0.219 9.946 ( 20.528 0.000 -0.816) 20.544 10.362 ( -22.429 0.000 -1.468) 22.477 11.255 ( 24.839 0.000 -0.478) 24.844 11.730 ( -24.154 0.000 -0.319) 24.156 13.881 ( 12.459 0.000 -1.042) 12.502 14.077 ( -8.033 0.000 -1.120) 8.110 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 4.719 4.719 21.723) 22.725 1.232 ( 13.534 13.534 11.227) 22.190 1.821 ( 12.887 12.887 -3.686) 18.593 1.874 ( 5.404 5.404 -8.861) 11.702 2.044 ( 12.596 12.596 6.938) 19.117 2.715 ( -1.974 -1.974 -9.529) 9.929 3.604 ( 6.262 6.262 4.521) 9.944 3.725 ( 7.372 7.372 2.244) 10.664 3.775 ( 3.024 3.024 -3.299) 5.401 3.828 ( 8.245 8.245 -0.462) 11.669 3.946 ( 1.772 1.772 1.757) 3.061 5.738 ( -5.996 -5.996 0.379) 8.487 6.295 ( 4.522 4.522 1.106) 6.490 6.597 ( 13.791 13.791 -14.300) 24.184 7.038 ( 3.192 3.192 -0.106) 4.515 7.090 ( 3.413 3.413 0.938) 4.916 8.648 ( -7.203 -7.203 5.814) 11.729 8.832 ( -1.288 -1.288 -0.432) 1.872 9.069 ( -0.939 -0.939 -1.386) 1.920 9.453 ( -0.441 -0.441 2.447) 2.525 11.207 ( 48.069 48.069 -9.536) 68.645 13.154 ( -9.663 -9.663 -0.260) 13.668 13.276 ( -8.619 -8.619 2.822) 12.512 14.949 ( -35.887 -35.887 17.333) 53.630 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 12.109 2.130 14.533) 19.036 1.554 ( 18.780 10.762 7.948) 23.059 1.995 ( 7.523 5.186 -11.137) 14.406 2.031 ( 8.245 3.531 -13.704) 16.378 2.438 ( 25.577 10.249 8.928) 28.964 2.775 ( 8.086 6.019 -1.869) 10.252 3.600 ( -2.216 13.072 3.651) 13.752 3.729 ( -3.270 9.462 -2.469) 10.311 3.828 ( -1.284 -0.515 0.400) 1.440 4.107 ( 17.583 -0.150 2.697) 17.789 4.216 ( 21.813 -0.383 1.520) 21.869 5.628 ( -4.609 -1.365 -1.193) 4.953 6.365 ( 3.395 8.901 0.946) 9.573 6.932 ( 17.485 6.603 -11.742) 22.072 7.038 ( 0.481 7.781 -2.149) 8.087 7.252 ( 10.383 -1.885 -0.106) 10.553 8.535 ( -3.628 -1.467 5.608) 6.839 8.794 ( -2.615 -1.808 0.027) 3.179 9.076 ( 1.676 -1.580 -0.829) 2.448 9.533 ( 8.391 -11.315 2.053) 14.235 12.085 ( 37.364 28.879 -1.897) 47.262 12.804 ( -29.953 -10.611 2.832) 31.903 12.983 ( -14.346 -16.638 0.986) 21.991 14.455 ( -11.728 -0.900 7.113) 13.746 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 18.278 2.314 5.146) 19.129 1.921 ( 18.682 9.596 6.950) 22.122 2.124 ( 6.836 0.334 -12.900) 14.604 2.230 ( 12.299 2.486 -7.765) 14.756 2.886 ( 16.143 6.850 1.093) 17.570 3.004 ( 16.864 8.368 2.834) 19.038 3.551 ( -2.951 12.260 2.738) 12.904 3.651 ( -4.861 10.187 -1.928) 11.451 3.793 ( -1.578 -1.727 0.665) 2.432 4.359 ( 7.920 -1.192 0.790) 8.048 4.683 ( 25.033 -0.862 3.511) 25.293 5.579 ( -0.320 0.821 -0.824) 1.207 6.437 ( 4.140 10.035 0.682) 10.877 6.983 ( -2.262 5.823 0.409) 6.260 7.315 ( 17.651 5.254 -10.925) 21.413 7.450 ( 9.793 -0.634 -0.956) 9.859 8.520 ( 2.051 -0.798 4.916) 5.387 8.737 ( -3.069 -2.444 0.647) 3.976 9.141 ( 5.324 -1.849 -0.033) 5.636 9.762 ( 15.045 -18.129 0.828) 23.573 11.943 ( -36.692 -10.449 8.965) 39.190 12.685 ( -15.414 -19.084 -0.029) 24.531 12.910 ( 28.607 23.976 -6.610) 37.907 14.384 ( 0.727 11.113 1.049) 11.186 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 19.896 2.628 -1.743) 20.144 2.260 ( 16.171 8.018 4.503) 18.604 2.291 ( 11.131 -0.096 -6.058) 12.673 2.484 ( 13.508 1.254 -5.113) 14.497 3.060 ( 4.299 7.854 6.422) 11.019 3.312 ( 10.162 4.524 -5.836) 12.562 3.483 ( -4.044 12.161 1.512) 12.905 3.543 ( -6.170 10.589 -1.133) 12.308 3.797 ( 3.061 -2.644 0.869) 4.137 4.421 ( -0.859 -0.846 -0.171) 1.218 5.137 ( 21.348 -0.851 4.122) 21.759 5.612 ( 3.413 1.642 0.620) 3.838 6.523 ( 4.742 10.197 0.407) 11.253 6.932 ( -2.988 5.666 0.159) 6.408 7.609 ( 11.429 2.702 -5.317) 12.891 7.627 ( 9.733 1.892 -3.907) 10.657 8.598 ( 5.259 -1.235 3.060) 6.208 8.687 ( -1.899 -2.681 0.705) 3.360 9.290 ( 10.298 -2.899 0.444) 10.707 10.102 ( 19.887 -22.208 0.083) 29.811 11.280 ( -30.855 -8.403 2.689) 32.092 12.335 ( -20.084 -22.312 -0.369) 30.022 13.429 ( 23.789 23.108 -3.039) 33.303 14.405 ( 0.503 15.026 -0.531) 15.044 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 16.357 2.284 -2.156) 16.656 2.526 ( 13.042 -0.169 -2.204) 13.228 2.565 ( 14.544 5.913 1.897) 15.814 2.729 ( 11.562 0.231 -1.231) 11.630 3.085 ( -0.650 8.449 6.149) 10.470 3.328 ( -5.998 7.570 -2.984) 10.108 3.392 ( -6.342 10.228 -0.071) 12.034 3.436 ( -5.190 7.443 -4.704) 10.220 3.920 ( 8.488 -1.170 -0.907) 8.617 4.353 ( -5.515 -0.325 -0.831) 5.587 5.485 ( 14.382 -0.421 4.062) 14.951 5.689 ( 3.932 1.678 1.911) 4.683 6.616 ( 4.866 9.679 0.153) 10.835 6.868 ( -3.585 6.216 -0.029) 7.176 7.763 ( 6.657 1.763 -2.634) 7.373 7.813 ( 7.132 2.455 -4.818) 8.951 8.671 ( 0.538 -2.229 0.443) 2.336 8.690 ( 3.307 -1.547 0.915) 3.764 9.542 ( 15.873 -4.322 0.170) 16.451 10.518 ( 22.912 -24.682 -0.225) 33.678 10.749 ( -24.730 -7.055 -0.500) 25.722 11.918 ( -23.004 -24.377 -0.473) 33.521 13.824 ( 17.304 21.719 -1.641) 27.818 14.383 ( -2.993 17.345 -0.831) 17.621 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 11.102 1.124 3.053) 11.569 2.679 ( -0.115 -0.509 2.398) 2.454 2.820 ( 11.336 2.855 -0.330) 11.695 2.913 ( 5.296 -2.052 -0.523) 5.704 3.102 ( 3.996 10.787 -0.222) 11.505 3.211 ( -2.768 10.438 -1.207) 10.866 3.250 ( -8.206 10.200 -1.035) 13.132 3.298 ( -8.278 6.778 -5.231) 11.909 4.082 ( 7.990 -0.248 -1.718) 8.177 4.228 ( -7.142 -0.042 -1.356) 7.269 5.685 ( 6.341 0.333 3.487) 7.244 5.738 ( 0.425 1.151 2.731) 2.994 6.708 ( 4.622 8.587 -0.032) 9.752 6.793 ( -4.174 7.298 -0.098) 8.408 7.865 ( 3.661 1.808 -2.974) 5.052 7.892 ( 1.180 1.883 -3.575) 4.209 8.696 ( 1.769 -1.741 -0.085) 2.483 8.720 ( -0.206 -1.501 -0.032) 1.515 9.892 ( 20.021 -5.546 -0.744) 20.788 10.300 ( -22.087 -6.356 -1.308) 23.021 10.980 ( 24.595 -25.892 -0.420) 35.714 11.457 ( -24.605 -25.719 -0.477) 35.597 14.103 ( 11.828 20.540 -1.027) 23.724 14.286 ( -7.213 19.143 -0.845) 20.474 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 11.140 11.140 8.514) 17.907 1.809 ( 15.448 15.448 3.044) 22.058 2.067 ( 2.608 2.608 -17.234) 17.624 2.146 ( 8.200 8.200 -3.757) 12.189 2.732 ( 18.857 18.857 4.912) 27.116 2.961 ( 12.271 12.271 3.479) 17.699 3.668 ( -3.001 -3.001 0.216) 4.249 3.878 ( 3.974 3.974 0.736) 5.669 3.969 ( 5.359 5.359 1.628) 7.752 4.171 ( 8.234 8.234 1.673) 11.764 4.297 ( 13.344 13.344 1.627) 18.941 5.603 ( -0.850 -0.850 -1.202) 1.700 6.530 ( 7.483 7.483 1.731) 10.723 7.111 ( 7.587 7.587 -3.507) 11.288 7.214 ( 7.500 7.500 -8.858) 13.819 7.251 ( 8.071 8.071 -2.023) 11.593 8.504 ( -1.351 -1.351 4.820) 5.184 8.743 ( -3.386 -3.386 -0.060) 4.789 9.061 ( 0.572 0.572 -0.818) 1.151 9.377 ( -3.687 -3.687 3.546) 6.305 12.243 ( -24.763 -24.763 12.662) 37.239 12.602 ( -18.837 -18.837 -0.662) 26.647 12.889 ( 27.985 27.985 -8.970) 40.580 14.504 ( 5.554 5.554 2.561) 8.262 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 17.632 9.598 2.115) 20.186 2.130 ( 16.083 11.011 1.002) 19.518 2.146 ( 7.193 3.244 -10.506) 13.139 2.323 ( 10.173 6.737 -3.037) 12.573 3.082 ( 14.720 12.887 1.602) 19.630 3.216 ( 14.077 12.562 4.190) 19.327 3.623 ( -1.221 -3.638 -0.129) 3.839 3.851 ( -4.371 9.855 0.692) 10.803 3.955 ( -4.080 13.539 1.587) 14.229 4.351 ( 7.303 1.351 0.639) 7.454 4.689 ( 23.614 2.879 2.217) 23.892 5.609 ( 1.671 2.421 -0.542) 2.991 6.656 ( 5.927 11.550 1.548) 13.073 7.111 ( -2.579 5.764 1.019) 6.397 7.463 ( 14.625 9.730 -10.529) 20.480 7.474 ( 12.055 4.635 -2.249) 13.110 8.503 ( 1.660 -0.809 4.166) 4.557 8.672 ( -3.646 -4.071 0.221) 5.469 9.102 ( 3.675 -1.847 0.275) 4.122 9.407 ( 6.699 -16.310 2.113) 17.758 11.637 ( -32.767 -20.591 5.912) 39.148 12.229 ( -20.367 -26.035 -0.608) 33.061 13.465 ( 28.352 30.494 -4.732) 41.906 14.630 ( 6.568 13.343 0.771) 14.892 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 19.102 7.903 -2.164) 20.785 2.305 ( 10.773 2.597 -5.603) 12.417 2.443 ( 14.180 9.300 2.457) 17.134 2.544 ( 12.795 5.262 -1.792) 13.950 3.251 ( 3.816 10.888 5.611) 12.830 3.448 ( 6.418 8.635 -3.779) 11.404 3.638 ( 2.959 0.019 -0.693) 3.039 3.743 ( -6.482 9.416 0.522) 11.443 3.876 ( -2.381 12.853 1.906) 13.209 4.418 ( -0.134 1.154 -0.328) 1.207 5.132 ( 21.322 0.951 2.618) 21.504 5.666 ( 3.966 4.031 0.643) 5.691 6.764 ( 5.184 13.632 1.094) 14.625 7.062 ( -2.382 6.799 0.602) 7.230 7.680 ( 9.471 6.156 -2.535) 11.576 7.721 ( 11.244 7.021 -6.663) 14.837 8.567 ( 4.539 -1.904 2.853) 5.689 8.617 ( -1.785 -4.286 0.415) 4.661 9.211 ( 7.977 -5.243 0.514) 9.560 9.618 ( 14.714 -25.055 0.746) 29.066 11.047 ( -28.061 -15.454 1.650) 32.078 11.810 ( -23.145 -30.440 -0.716) 38.247 13.952 ( 22.086 28.783 -2.821) 36.390 14.734 ( 3.801 17.625 0.207) 18.031 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 15.095 6.211 -0.834) 16.344 2.547 ( 13.219 2.784 -2.822) 13.800 2.674 ( 9.981 4.072 0.352) 10.786 2.787 ( 11.298 6.238 2.146) 13.083 3.280 ( 0.737 10.386 3.918) 11.125 3.454 ( -3.487 5.605 -4.389) 7.927 3.607 ( -7.485 7.834 0.201) 10.837 3.623 ( -5.522 11.396 -0.601) 12.677 3.948 ( 8.338 5.830 -0.749) 10.202 4.366 ( -4.688 2.256 -0.995) 5.297 5.487 ( 15.052 0.964 2.659) 15.316 5.744 ( 3.485 4.040 1.521) 5.548 6.854 ( 4.139 13.988 0.721) 14.605 7.019 ( -2.158 8.584 0.424) 8.862 7.835 ( 6.642 6.258 -2.222) 9.392 7.888 ( 6.066 5.482 -4.499) 9.332 8.611 ( 1.153 -3.737 0.286) 3.921 8.650 ( 3.312 -2.543 1.234) 4.354 9.420 ( 13.757 -8.429 0.009) 16.134 9.955 ( 19.900 -30.802 0.189) 36.672 10.551 ( -23.672 -13.256 -0.394) 27.133 11.342 ( -25.188 -33.441 -0.726) 41.872 14.317 ( 15.850 27.229 -1.736) 31.554 14.767 ( -0.439 20.804 -0.058) 20.809 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 9.504 4.470 3.883) 11.197 2.706 ( 0.500 3.218 2.284) 3.978 2.853 ( 9.073 1.164 -2.642) 9.521 2.935 ( 2.427 3.456 0.415) 4.244 3.337 ( 5.870 12.160 0.070) 13.503 3.389 ( -0.985 7.640 -2.781) 8.190 3.460 ( -7.045 7.858 -0.735) 10.579 3.483 ( -8.212 12.853 -0.453) 15.259 4.112 ( 8.020 4.214 -1.720) 9.221 4.253 ( -6.703 3.367 -1.462) 7.643 5.703 ( 7.400 1.849 2.374) 7.989 5.777 ( -0.577 3.080 1.971) 3.702 6.923 ( 3.079 12.847 0.479) 13.219 6.975 ( -2.426 10.806 0.386) 11.081 7.932 ( 3.277 5.444 -2.395) 6.790 7.955 ( 1.000 4.914 -3.132) 5.913 8.649 ( 2.325 -2.918 0.069) 3.732 8.679 ( -0.282 -2.609 0.262) 2.637 9.735 ( 18.586 -10.667 -0.615) 21.438 10.121 ( -21.106 -12.083 -0.896) 24.336 10.376 ( 23.401 -34.162 -0.210) 41.409 10.850 ( -25.416 -34.933 -0.528) 43.204 14.567 ( 10.205 25.534 -0.961) 27.514 14.714 ( -5.147 23.425 -0.405) 23.988 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 15.274 15.274 -0.744) 21.613 2.227 ( 6.583 6.583 -8.186) 12.397 2.382 ( 13.230 13.230 1.808) 18.798 2.471 ( 8.913 8.913 -1.779) 12.730 3.328 ( 10.627 10.627 5.174) 15.895 3.468 ( 13.383 13.383 0.058) 18.927 3.558 ( -2.465 -2.465 -0.316) 3.501 3.921 ( -1.910 -1.910 0.365) 2.725 4.132 ( 3.349 3.349 2.754) 5.479 4.421 ( 4.578 4.578 -0.111) 6.475 4.857 ( 14.960 14.960 0.984) 21.179 5.674 ( 4.282 4.282 0.009) 6.056 6.860 ( 9.428 9.428 2.039) 13.489 7.165 ( 0.517 0.517 1.118) 1.335 7.649 ( 12.049 12.049 -2.890) 17.283 7.671 ( 11.257 11.257 -8.361) 17.982 8.497 ( 0.433 0.433 3.520) 3.573 8.592 ( -3.933 -3.933 -0.145) 5.565 9.067 ( -2.258 -2.258 1.894) 3.713 9.203 ( -3.445 -3.445 0.829) 4.942 11.185 ( -25.202 -25.202 2.789) 35.750 11.721 ( -26.469 -26.469 -0.712) 37.440 14.024 ( 26.794 26.794 -3.393) 38.044 14.871 ( 11.255 11.255 0.740) 15.934 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 16.764 12.373 -1.918) 20.924 2.397 ( 10.877 6.870 -3.768) 13.405 2.587 ( 8.474 5.664 0.618) 10.212 2.702 ( 13.920 10.888 0.327) 17.675 3.440 ( 0.817 7.575 4.816) 9.013 3.536 ( 0.896 -0.311 0.823) 1.255 3.711 ( 9.843 9.267 -3.978) 14.092 3.830 ( -6.436 -0.475 0.360) 6.464 4.130 ( -1.501 11.135 2.863) 11.595 4.475 ( 0.565 4.159 -0.951) 4.304 5.204 ( 18.961 7.171 0.852) 20.289 5.766 ( 4.831 6.042 0.728) 7.770 7.019 ( 7.023 12.436 1.896) 14.407 7.167 ( 0.157 4.146 0.927) 4.251 7.860 ( 9.024 10.918 -3.529) 14.597 7.885 ( 10.111 10.419 -4.486) 15.196 8.521 ( 0.997 -3.280 1.743) 3.846 8.543 ( 0.341 -2.444 0.894) 2.624 9.057 ( 2.766 -12.093 1.307) 12.474 9.249 ( 6.702 -10.439 0.216) 12.407 10.700 ( -24.600 -20.137 0.727) 31.799 11.206 ( -26.992 -31.452 -0.606) 41.451 14.483 ( 20.692 25.553 -2.456) 32.972 15.052 ( 7.276 14.925 0.706) 16.619 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 12.708 9.338 1.188) 15.815 2.637 ( 13.342 6.658 -3.138) 15.238 2.734 ( 6.729 2.607 0.354) 7.225 2.941 ( 9.547 9.132 2.240) 13.400 3.431 ( -0.056 3.672 0.424) 3.697 3.542 ( -0.510 4.739 1.092) 4.890 3.684 ( -7.702 0.007 0.627) 7.727 3.805 ( -1.403 7.868 -2.752) 8.453 4.148 ( 4.157 12.806 0.624) 13.478 4.447 ( -3.146 5.610 -1.366) 6.575 5.538 ( 14.946 4.663 0.986) 15.687 5.844 ( 2.878 6.213 1.078) 6.932 7.126 ( 4.049 13.770 1.547) 14.436 7.176 ( 0.653 7.519 0.907) 7.601 7.998 ( 5.400 8.766 -2.284) 10.546 8.031 ( 5.063 10.436 -2.905) 11.957 8.538 ( 2.083 -3.430 0.152) 4.016 8.595 ( 2.895 -3.104 1.512) 4.506 9.192 ( 11.193 -16.666 -0.259) 20.077 9.439 ( 12.944 -19.594 0.545) 23.490 10.248 ( -22.194 -17.899 -0.125) 28.513 10.682 ( -27.197 -34.086 -0.489) 43.610 14.820 ( 14.330 24.244 -1.637) 28.210 15.147 ( 2.451 17.981 0.458) 18.153 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 7.269 6.184 3.521) 10.172 2.786 ( 0.382 4.225 1.869) 4.636 2.901 ( 10.355 4.614 -2.278) 11.563 3.026 ( -1.349 6.194 1.350) 6.481 3.452 ( 2.181 0.984 -1.450) 2.798 3.540 ( -6.609 0.531 0.028) 6.631 3.575 ( 5.273 9.879 -0.036) 11.198 3.710 ( -7.113 9.797 -0.864) 12.137 4.256 ( 6.053 10.020 -1.214) 11.770 4.365 ( -5.113 7.642 -1.478) 9.313 5.763 ( 8.320 4.496 1.054) 9.515 5.859 ( -1.772 5.346 1.086) 5.735 7.177 ( 1.338 12.943 1.204) 13.068 7.186 ( 0.213 10.788 0.974) 10.834 8.072 ( 2.306 7.996 -1.773) 8.509 8.087 ( 0.883 8.977 -1.990) 9.237 8.591 ( 2.790 -2.799 0.262) 3.961 8.624 ( -0.176 -3.003 0.643) 3.076 9.475 ( 17.496 -17.089 -0.741) 24.468 9.747 ( 19.000 -28.562 0.454) 34.307 9.842 ( -19.978 -16.885 -0.510) 26.163 10.175 ( -24.813 -33.840 -0.119) 41.962 15.038 ( 8.320 22.622 -0.819) 24.118 15.144 ( -2.760 20.550 -0.074) 20.734 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 13.197 13.197 -0.048) 18.664 2.566 ( 10.723 10.723 -2.660) 15.396 2.686 ( 5.017 5.017 0.272) 7.100 2.931 ( 12.092 12.092 0.923) 17.125 3.473 ( -2.019 -2.019 -0.909) 2.996 3.583 ( 3.807 3.807 6.242) 8.243 3.758 ( -5.906 -5.906 0.407) 8.362 3.876 ( 5.993 5.993 -5.170) 9.928 4.284 ( 5.500 5.500 3.349) 8.468 4.541 ( 2.097 2.097 -1.654) 3.396 5.408 ( 13.236 13.236 -0.164) 18.720 5.884 ( 5.760 5.760 0.808) 8.186 7.233 ( 9.508 9.508 2.388) 13.656 7.239 ( 3.687 3.687 1.168) 5.343 8.028 ( 6.958 6.958 -3.795) 10.546 8.121 ( 11.626 11.626 -1.991) 16.562 8.471 ( -1.052 -1.052 0.772) 1.677 8.517 ( -0.331 -0.331 1.299) 1.381 8.849 ( -6.509 -6.509 0.911) 9.250 9.158 ( -1.043 -1.043 0.210) 1.490 10.290 ( -21.794 -21.794 0.339) 30.823 10.612 ( -30.115 -30.115 -0.309) 42.590 14.920 ( 19.547 19.547 -1.971) 27.713 15.298 ( 10.376 10.376 0.861) 14.700 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 8.549 7.931 1.569) 11.766 2.781 ( 4.610 2.604 0.252) 5.301 2.813 ( 13.747 11.397 -1.640) 17.932 3.132 ( 7.458 10.368 1.870) 12.908 3.436 ( -1.305 -1.579 -1.283) 2.417 3.629 ( -6.449 -4.231 0.486) 7.729 3.636 ( 1.950 3.360 3.356) 5.134 3.920 ( -1.244 3.701 -3.709) 5.385 4.375 ( 4.360 9.945 1.605) 10.977 4.551 ( -0.891 4.592 -1.653) 4.962 5.669 ( 12.787 8.720 -0.251) 15.479 5.969 ( 2.684 6.276 0.657) 6.858 7.313 ( 3.994 7.148 1.422) 8.311 7.374 ( 4.913 11.582 2.412) 12.810 8.131 ( 4.158 4.914 -2.080) 6.765 8.270 ( 3.091 12.509 -0.920) 12.918 8.496 ( 3.361 -1.040 0.501) 3.553 8.537 ( 2.252 -2.217 0.783) 3.256 8.844 ( 6.131 -15.487 -0.125) 16.657 9.190 ( 4.403 -8.846 0.585) 9.898 9.878 ( -20.783 -19.958 0.331) 28.816 10.052 ( -27.485 -30.864 -0.032) 41.328 15.233 ( 12.987 18.370 -1.345) 22.537 15.447 ( 5.074 13.018 0.644) 13.987 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 4.095 4.412 1.301) 6.159 2.845 ( 1.361 2.152 0.626) 2.622 3.052 ( 10.222 10.545 0.414) 14.693 3.180 ( -2.487 9.489 2.247) 10.064 3.433 ( 1.366 -2.354 -1.018) 2.906 3.505 ( -5.667 -3.285 0.283) 6.557 3.719 ( 6.337 4.771 -0.065) 7.932 3.846 ( -5.896 4.266 -1.816) 7.501 4.453 ( 3.699 9.470 -0.211) 10.169 4.515 ( -2.658 7.219 -1.162) 7.780 5.874 ( 8.103 6.758 0.004) 10.551 5.975 ( -2.334 6.327 0.336) 6.752 7.384 ( 3.088 10.111 1.647) 10.699 7.419 ( -0.097 11.890 2.016) 12.060 8.205 ( 3.682 4.898 -0.852) 6.187 8.267 ( -2.343 7.970 -0.194) 8.310 8.561 ( 2.559 0.325 0.091) 2.581 8.577 ( 1.047 -1.077 0.413) 1.558 9.074 ( 17.090 -21.432 -0.469) 27.416 9.332 ( 10.371 -16.235 0.892) 19.286 9.468 ( -22.255 -22.194 -0.290) 31.432 9.600 ( -18.080 -24.307 0.765) 30.304 15.422 ( 6.616 16.964 -0.609) 18.219 15.491 ( -0.606 15.205 0.110) 15.217 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 5.067 5.067 0.653) 7.196 2.834 ( 2.890 2.890 0.151) 4.090 3.056 ( 12.920 12.920 0.693) 18.285 3.305 ( 5.716 5.716 1.453) 8.213 3.403 ( -1.276 -1.276 -1.675) 2.462 3.533 ( -4.164 -4.164 0.696) 5.929 3.686 ( 1.998 1.998 2.434) 3.729 3.942 ( -1.294 -1.294 -3.391) 3.853 4.524 ( 5.649 5.649 1.339) 8.101 4.614 ( 1.919 1.919 -1.391) 3.050 5.851 ( 9.427 9.427 -0.669) 13.349 6.066 ( 3.329 3.329 0.228) 4.714 7.452 ( 7.038 7.038 1.902) 10.133 7.559 ( 6.987 6.987 3.199) 10.386 8.189 ( 1.976 1.976 -1.002) 2.968 8.429 ( -2.777 -2.777 2.910) 4.889 8.482 ( 6.079 6.079 -1.362) 8.704 8.563 ( 3.545 3.545 -1.320) 5.184 8.672 ( -1.521 -1.521 0.287) 2.170 9.069 ( -3.508 -3.508 0.911) 5.044 9.500 ( -25.925 -25.925 0.196) 36.664 9.507 ( -18.169 -18.169 0.914) 25.712 15.524 ( 11.754 11.754 -0.897) 16.646 15.643 ( 7.261 7.261 0.519) 10.282 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( 1.800 2.003 0.159) 2.698 2.886 ( 1.692 2.749 0.308) 3.243 3.273 ( 7.843 11.206 1.311) 13.740 3.334 ( -0.571 2.880 1.074) 3.126 3.383 ( 0.579 -2.266 -0.808) 2.474 3.471 ( -4.397 3.435 1.047) 5.677 3.760 ( 5.993 -0.248 -0.064) 5.999 3.877 ( -5.207 -0.859 -2.115) 5.685 4.601 ( 2.556 5.692 0.352) 6.250 4.628 ( -0.354 4.359 -0.644) 4.420 6.008 ( 6.377 6.607 -0.536) 9.198 6.085 ( -1.508 4.664 -0.188) 4.906 7.572 ( 5.044 9.109 2.464) 10.700 7.627 ( -0.015 9.170 3.157) 9.699 8.244 ( 4.048 -0.105 0.188) 4.054 8.338 ( -5.279 -0.504 1.749) 5.584 8.590 ( 4.271 1.569 -1.008) 4.661 8.617 ( 1.312 3.879 -0.976) 4.209 8.759 ( 9.564 -9.475 0.475) 13.471 9.047 ( -18.471 -18.677 0.482) 26.272 9.071 ( 2.293 -11.427 1.077) 11.704 9.218 ( -11.615 -16.303 1.217) 20.054 15.687 ( 5.174 10.484 -0.364) 11.697 15.725 ( 1.166 9.031 0.148) 9.108 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( 1.357 1.357 0.076) 1.920 2.923 ( 0.946 0.946 0.094) 1.341 3.312 ( -1.132 -1.132 -0.114) 1.605 3.322 ( -2.108 -2.108 -0.315) 2.998 3.495 ( 9.140 9.140 1.207) 12.982 3.586 ( 2.471 2.471 0.543) 3.536 3.741 ( 0.736 0.736 0.018) 1.040 3.820 ( -4.736 -4.736 -1.328) 6.828 4.674 ( 2.008 2.008 0.269) 2.853 4.681 ( 1.187 1.187 -0.117) 1.683 6.111 ( 3.669 3.669 -0.651) 5.230 6.140 ( 0.740 0.740 -0.511) 1.165 7.717 ( 5.178 5.178 3.667) 8.189 7.746 ( 2.530 2.530 4.272) 5.573 8.246 ( 1.227 1.227 0.221) 1.749 8.294 ( -3.120 -3.120 1.323) 4.607 8.601 ( 2.610 2.610 -0.790) 3.775 8.669 ( 0.670 0.670 -1.427) 1.712 8.698 ( -0.552 -0.552 -0.138) 0.793 8.755 ( -10.854 -10.854 0.452) 15.357 8.939 ( -2.037 -2.037 2.013) 3.514 8.986 ( -7.119 -7.119 2.006) 10.265 15.825 ( 3.894 3.894 -0.126) 5.508 15.838 ( 2.616 2.616 0.059) 3.701 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.544 ( -0.000 -0.000 -0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 -0.000) 0.000 3.603 ( 0.000 0.000 -0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 6.011 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 6.989 ( -0.000 0.000 0.000) 0.000 8.841 ( 0.000 0.000 0.000) 0.000 9.092 ( 0.000 0.000 0.000) 0.000 9.279 ( 0.000 0.000 0.000) 0.000 9.458 ( -0.000 0.000 0.000) 0.000 9.458 ( 0.000 0.000 0.000) 0.000 13.340 ( 0.000 0.000 0.000) 0.000 13.340 ( 0.000 0.000 0.000) 0.000 16.166 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 13.349 0.000 -0.000) 13.349 1.357 ( 16.936 0.000 0.000) 16.936 1.560 ( -2.964 0.000 0.000) 2.964 1.652 ( 5.405 0.000 0.000) 5.405 2.178 ( 11.914 0.000 0.000) 11.914 2.510 ( 0.075 0.000 -0.000) 0.075 3.537 ( -0.772 0.000 0.000) 0.772 3.592 ( -1.169 0.000 -0.000) 1.169 3.757 ( 13.281 0.000 0.000) 13.281 3.771 ( 19.265 0.000 -0.000) 19.265 3.965 ( 1.031 0.000 0.000) 1.031 5.837 ( -13.003 0.000 0.000) 13.003 6.225 ( 1.460 0.000 0.000) 1.460 6.371 ( 15.411 0.000 -0.000) 15.411 6.982 ( -0.686 0.000 0.000) 0.686 7.093 ( 8.711 0.000 0.000) 8.711 8.791 ( -16.147 0.000 0.000) 16.147 8.835 ( -0.695 0.000 0.000) 0.695 9.088 ( -0.496 0.000 0.000) 0.496 9.516 ( 6.027 0.000 0.000) 6.027 10.521 ( 65.930 0.000 0.000) 65.930 13.290 ( -5.175 0.000 0.000) 5.175 13.298 ( -6.088 0.000 0.000) 6.088 15.540 ( -54.582 0.000 0.000) 54.582 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 1.423 0.000 0.000) 1.423 1.626 ( 19.155 0.000 -0.000) 19.155 1.688 ( 15.571 0.000 -0.000) 15.571 1.800 ( 9.727 0.000 0.000) 9.727 2.479 ( 18.161 0.000 0.000) 18.161 2.635 ( 12.861 0.000 0.000) 12.861 3.512 ( -1.951 0.000 0.000) 1.951 3.558 ( -2.393 0.000 -0.000) 2.393 3.853 ( -1.168 0.000 0.000) 1.168 4.144 ( 17.070 0.000 0.000) 17.070 4.241 ( 24.191 0.000 0.000) 24.191 5.634 ( -7.254 0.000 0.000) 7.254 6.267 ( 2.827 0.000 0.000) 2.827 6.743 ( 21.574 0.000 0.000) 21.574 6.962 ( -1.440 0.000 0.000) 1.440 7.278 ( 9.943 0.000 0.000) 9.943 8.606 ( -4.733 0.000 0.000) 4.733 8.812 ( -1.744 0.000 0.000) 1.744 9.093 ( 1.469 0.000 0.000) 1.469 9.689 ( 11.832 0.000 0.000) 11.832 11.690 ( 52.745 0.000 0.000) 52.745 12.966 ( -32.108 0.000 0.000) 32.108 13.142 ( -10.184 0.000 0.000) 10.184 14.588 ( -33.384 0.000 0.000) 33.384 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 9.599 0.000 0.000) 9.599 1.959 ( 13.537 0.000 -0.000) 13.537 2.005 ( 19.555 0.000 -0.000) 19.555 2.017 ( 12.523 0.000 0.000) 12.523 2.831 ( 17.161 0.000 0.000) 17.161 2.933 ( 15.546 0.000 0.000) 15.546 3.458 ( -3.739 0.000 0.000) 3.739 3.499 ( -3.739 0.000 -0.000) 3.739 3.827 ( -0.896 0.000 0.000) 0.896 4.382 ( 7.215 0.000 0.000) 7.215 4.737 ( 25.771 0.000 0.000) 25.771 5.561 ( -0.413 0.000 0.000) 0.413 6.333 ( 3.991 0.000 0.000) 3.991 6.926 ( -2.292 0.000 0.000) 2.292 7.156 ( 20.463 0.000 0.000) 20.463 7.455 ( 8.128 0.000 0.000) 8.128 8.579 ( 1.533 0.000 0.000) 1.533 8.769 ( -2.573 0.000 0.000) 2.573 9.161 ( 5.862 0.000 0.000) 5.862 9.969 ( 17.054 0.000 0.000) 17.054 12.167 ( -44.224 0.000 0.000) 44.224 12.546 ( 36.922 0.000 0.000) 36.922 12.900 ( -14.841 0.000 0.000) 14.841 14.273 ( -5.264 0.000 0.000) 5.264 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 16.289 0.000 0.000) 16.289 2.230 ( 14.638 0.000 0.000) 14.638 2.273 ( 13.849 0.000 -0.000) 13.849 2.365 ( 17.537 0.000 0.000) 17.537 3.094 ( 9.079 0.000 0.000) 9.079 3.161 ( 7.035 0.000 -0.000) 7.035 3.364 ( -6.057 0.000 0.000) 6.057 3.412 ( -5.287 0.000 -0.000) 5.287 3.837 ( 2.482 0.000 0.000) 2.482 4.430 ( -1.558 0.000 0.000) 1.558 5.198 ( 21.313 0.000 0.000) 21.313 5.603 ( 4.156 0.000 0.000) 4.156 6.419 ( 4.836 0.000 0.000) 4.836 6.873 ( -3.208 0.000 0.000) 3.208 7.506 ( 15.365 0.000 0.000) 15.365 7.595 ( 6.683 0.000 0.000) 6.683 8.643 ( 4.272 0.000 0.000) 4.272 8.721 ( -2.115 0.000 0.000) 2.115 9.324 ( 11.057 0.000 0.000) 11.057 10.340 ( 21.220 0.000 0.000) 21.220 11.397 ( -34.852 0.000 0.000) 34.852 12.574 ( -18.923 0.000 0.000) 18.923 13.148 ( 26.187 0.000 0.000) 26.187 14.227 ( -1.476 0.000 0.000) 1.476 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 18.830 0.000 0.000) 18.830 2.510 ( 13.705 0.000 0.000) 13.705 2.543 ( 13.898 0.000 0.000) 13.898 2.676 ( 14.711 0.000 0.000) 14.711 3.167 ( -1.044 0.000 0.000) 1.044 3.192 ( -3.441 0.000 -0.000) 3.441 3.223 ( -8.608 0.000 0.000) 8.608 3.293 ( -7.118 0.000 0.000) 7.118 3.930 ( 6.719 0.000 0.000) 6.719 4.350 ( -6.006 0.000 0.000) 6.006 5.539 ( 13.763 0.000 0.000) 13.763 5.695 ( 4.693 0.000 0.000) 4.693 6.517 ( 5.268 0.000 0.000) 5.268 6.803 ( -4.096 0.000 0.000) 4.096 7.720 ( 6.110 0.000 -0.000) 6.110 7.738 ( 8.544 0.000 0.000) 8.544 8.698 ( -0.192 0.000 0.000) 0.192 8.714 ( 2.567 0.000 0.000) 2.567 9.587 ( 16.146 0.000 0.000) 16.146 10.777 ( 23.907 0.000 0.000) 23.907 10.813 ( -26.509 0.000 0.000) 26.509 12.176 ( -22.160 0.000 0.000) 22.160 13.574 ( 18.433 0.000 0.000) 18.433 14.179 ( -3.984 0.000 0.000) 3.984 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 15.177 0.000 0.000) 15.177 2.711 ( 4.452 0.000 0.000) 4.452 2.802 ( 12.868 0.000 0.000) 12.868 2.932 ( 11.824 0.000 0.000) 11.824 3.034 ( -10.970 0.000 0.000) 10.970 3.078 ( -5.467 0.000 0.000) 5.467 3.095 ( -5.010 0.000 -0.000) 5.010 3.135 ( -9.297 0.000 0.000) 9.297 4.073 ( 7.638 0.000 0.000) 7.638 4.218 ( -7.386 0.000 0.000) 7.386 5.723 ( 5.414 0.000 0.000) 5.414 5.759 ( 1.269 0.000 0.000) 1.269 6.619 ( 5.250 0.000 0.000) 5.250 6.716 ( -4.823 0.000 0.000) 4.823 7.816 ( 3.457 0.000 0.000) 3.457 7.836 ( 1.788 0.000 0.000) 1.788 8.712 ( 1.355 0.000 0.000) 1.355 8.733 ( -0.425 0.000 0.000) 0.425 9.938 ( 19.945 0.000 0.000) 19.945 10.346 ( -22.438 0.000 0.000) 22.438 11.250 ( 24.905 0.000 0.000) 24.905 11.727 ( -24.252 0.000 0.000) 24.252 13.870 ( 12.524 0.000 0.000) 12.524 14.065 ( -7.896 0.000 0.000) 7.896 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 9.829 9.829 0.000) 13.900 1.497 ( -2.873 -2.873 0.000) 4.063 1.522 ( 12.067 12.067 -0.000) 17.065 1.760 ( 7.528 7.528 0.000) 10.646 2.275 ( 10.201 10.201 0.000) 14.426 2.535 ( 4.781 4.781 -0.000) 6.762 3.673 ( 5.718 5.718 0.000) 8.087 3.719 ( 3.241 3.241 -0.000) 4.583 3.746 ( 6.170 6.170 0.000) 8.726 3.822 ( 10.427 10.427 0.000) 14.746 3.964 ( 2.139 2.139 0.000) 3.024 5.747 ( -7.486 -7.486 0.000) 10.587 6.307 ( 4.698 4.698 0.000) 6.644 6.464 ( 12.110 12.110 0.000) 17.126 7.036 ( 2.726 2.726 0.000) 3.855 7.102 ( 3.292 3.292 0.000) 4.656 8.702 ( -7.330 -7.330 0.000) 10.366 8.825 ( -1.069 -1.069 0.000) 1.511 9.053 ( -1.133 -1.133 0.000) 1.603 9.480 ( 0.200 0.200 0.000) 0.282 11.125 ( 49.021 49.021 0.000) 69.326 13.151 ( -9.775 -9.775 0.000) 13.824 13.301 ( -6.666 -6.666 0.000) 9.427 15.104 ( -37.062 -37.062 0.000) 52.413 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 3.318 -1.620 0.000) 3.692 1.655 ( 18.366 5.119 0.000) 19.066 1.744 ( 10.819 4.036 -0.000) 11.547 1.917 ( 9.011 9.434 0.000) 13.046 2.552 ( 17.441 7.893 0.000) 19.144 2.734 ( 14.849 10.221 0.000) 18.027 3.669 ( -3.268 7.751 0.000) 8.411 3.672 ( -2.479 13.893 -0.000) 14.113 3.831 ( -0.991 1.096 0.000) 1.478 4.134 ( 16.297 -0.457 0.000) 16.303 4.233 ( 23.363 -0.320 0.000) 23.365 5.617 ( -5.032 -1.506 0.000) 5.252 6.374 ( 3.258 9.422 0.000) 9.969 6.805 ( 20.760 6.992 0.000) 21.906 7.029 ( -1.716 6.786 0.000) 7.000 7.252 ( 9.901 -2.435 0.000) 10.196 8.587 ( -3.713 -1.834 0.000) 4.141 8.793 ( -2.207 -1.903 0.000) 2.914 9.066 ( 2.216 -2.055 0.000) 3.022 9.557 ( 7.687 -9.794 0.000) 12.450 12.069 ( 45.381 33.408 0.000) 56.352 12.829 ( -32.075 -13.022 0.000) 34.618 12.995 ( -17.260 -17.109 0.000) 24.303 14.523 ( -16.862 -3.680 0.000) 17.259 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 11.159 0.779 0.000) 11.186 1.960 ( 12.348 0.486 -0.000) 12.358 2.033 ( 19.780 3.611 -0.000) 20.107 2.113 ( 11.285 8.402 0.000) 14.069 2.896 ( 16.832 6.844 0.000) 18.170 3.033 ( 14.185 9.657 0.000) 17.160 3.604 ( -3.691 8.153 0.000) 8.950 3.607 ( -4.238 13.285 -0.000) 13.945 3.799 ( -1.408 -0.386 0.000) 1.460 4.367 ( 7.293 -1.241 0.000) 7.398 4.720 ( 25.585 -1.395 0.000) 25.623 5.570 ( 0.268 0.963 0.000) 0.999 6.444 ( 4.001 10.381 0.000) 11.125 6.988 ( -2.519 6.086 0.000) 6.587 7.204 ( 19.737 5.088 0.000) 20.382 7.440 ( 9.113 -1.145 0.000) 9.184 8.567 ( 1.514 -1.133 0.000) 1.891 8.743 ( -2.828 -2.624 0.000) 3.858 9.141 ( 5.734 -1.878 0.000) 6.033 9.772 ( 14.450 -17.216 0.000) 22.476 12.043 ( -42.224 -12.583 0.000) 44.059 12.688 ( -16.786 -19.982 0.000) 26.097 12.833 ( 34.037 26.251 0.000) 42.984 14.393 ( -0.757 10.952 0.000) 10.978 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 16.987 2.406 0.000) 17.156 2.222 ( 14.568 -0.227 0.000) 14.570 2.346 ( 12.722 6.551 -0.000) 14.309 2.398 ( 17.733 3.660 0.000) 18.107 3.151 ( 8.587 6.022 0.000) 10.488 3.225 ( 4.972 6.817 -0.000) 8.437 3.510 ( -5.692 12.669 0.000) 13.889 3.519 ( -5.220 9.657 -0.000) 10.977 3.806 ( 2.827 -2.031 0.000) 3.481 4.419 ( -1.294 -0.882 0.000) 1.566 5.181 ( 21.456 -1.483 0.000) 21.507 5.618 ( 4.247 1.678 0.000) 4.567 6.527 ( 4.596 10.456 0.000) 11.421 6.933 ( -3.121 5.865 0.000) 6.644 7.541 ( 14.710 3.630 0.000) 15.151 7.600 ( 7.553 0.868 0.000) 7.603 8.629 ( 4.187 -1.353 0.000) 4.400 8.694 ( -2.018 -2.779 0.000) 3.434 9.295 ( 10.384 -2.923 0.000) 10.788 10.103 ( 19.601 -21.751 0.000) 29.280 11.309 ( -33.397 -8.940 0.000) 34.573 12.331 ( -20.188 -22.591 0.000) 30.297 13.398 ( 24.945 23.174 0.000) 34.049 14.399 ( 0.165 15.466 0.000) 15.467 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 18.752 2.773 0.000) 18.956 2.499 ( 13.322 -0.461 0.000) 13.330 2.593 ( 12.542 4.423 0.000) 13.299 2.710 ( 14.483 3.447 0.000) 14.887 3.218 ( -0.714 5.338 0.002) 5.386 3.219 ( -5.025 5.671 -0.002) 7.577 3.388 ( -7.074 12.161 0.000) 14.069 3.400 ( -7.243 10.072 -0.000) 12.406 3.912 ( 7.504 -1.165 0.000) 7.594 4.344 ( -5.806 -0.365 0.000) 5.817 5.527 ( 14.160 -0.995 0.000) 14.195 5.709 ( 4.465 1.526 0.000) 4.719 6.618 ( 4.739 9.898 0.000) 10.974 6.868 ( -3.660 6.412 0.000) 7.383 7.735 ( 6.388 1.907 0.000) 6.666 7.761 ( 8.110 2.552 0.000) 8.502 8.675 ( 0.143 -2.315 0.000) 2.319 8.700 ( 2.604 -1.414 0.000) 2.963 9.544 ( 15.485 -4.377 0.000) 16.092 10.516 ( 22.919 -24.461 0.000) 33.521 10.744 ( -25.886 -7.045 0.000) 26.827 11.913 ( -23.027 -24.615 0.000) 33.707 13.807 ( 17.793 21.625 0.000) 28.004 14.374 ( -3.014 17.790 0.000) 18.044 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 13.889 1.832 0.000) 14.009 2.691 ( 4.751 -0.704 0.000) 4.802 2.811 ( 9.449 0.720 0.000) 9.477 2.920 ( 3.146 -1.037 0.000) 3.313 3.107 ( -1.209 10.351 0.000) 10.421 3.182 ( -1.278 8.163 -0.000) 8.262 3.241 ( -8.932 10.112 -0.000) 13.492 3.244 ( -6.846 11.613 0.000) 13.481 4.066 ( 7.976 -0.265 0.000) 7.981 4.214 ( -7.386 -0.076 0.000) 7.387 5.720 ( 5.939 -0.111 0.000) 5.940 5.766 ( 0.822 0.846 0.000) 1.179 6.708 ( 4.548 8.790 0.000) 9.897 6.792 ( -4.176 7.498 0.000) 8.582 7.834 ( 3.461 2.022 0.000) 4.009 7.854 ( 1.652 2.039 0.000) 2.625 8.695 ( 1.618 -1.689 0.000) 2.339 8.719 ( -0.471 -1.396 0.000) 1.473 9.884 ( 19.513 -5.482 0.000) 20.268 10.286 ( -22.099 -6.199 0.000) 22.952 10.976 ( 24.558 -25.824 0.000) 35.637 11.452 ( -24.588 -25.821 0.000) 35.656 14.092 ( 12.015 20.557 0.000) 23.810 14.277 ( -7.230 19.386 0.000) 20.691 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 5.444 5.444 0.000) 7.699 1.837 ( 6.238 6.238 -0.000) 8.822 1.845 ( 14.077 14.077 0.000) 19.908 2.103 ( 9.441 9.441 0.000) 13.352 2.783 ( 15.302 15.302 0.000) 21.641 2.994 ( 15.152 15.152 0.000) 21.428 3.672 ( -3.262 -3.262 0.000) 4.613 3.883 ( 3.971 3.971 0.000) 5.615 3.986 ( 5.583 5.583 0.000) 7.895 4.189 ( 7.993 7.993 0.000) 11.304 4.315 ( 13.337 13.337 0.000) 18.862 5.591 ( -0.735 -0.735 0.000) 1.039 6.549 ( 7.634 7.634 0.000) 10.796 7.028 ( 15.638 15.638 0.000) 22.115 7.176 ( 0.536 0.536 -0.000) 0.758 7.229 ( 7.574 7.574 0.000) 10.711 8.548 ( -1.642 -1.642 0.000) 2.322 8.742 ( -3.302 -3.302 0.000) 4.670 9.050 ( 0.986 0.986 0.000) 1.394 9.416 ( -3.775 -3.775 0.000) 5.338 12.398 ( -33.704 -33.704 0.000) 47.664 12.595 ( -18.916 -18.916 0.000) 26.751 12.771 ( 36.330 36.330 -0.000) 51.378 14.529 ( 4.064 4.064 0.000) 5.748 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 12.954 7.108 0.000) 14.776 2.002 ( 10.959 4.411 -0.000) 11.814 2.165 ( 18.132 10.103 -0.000) 20.756 2.285 ( 9.735 8.718 0.000) 13.068 3.095 ( 15.636 13.428 0.000) 20.610 3.260 ( 11.240 12.517 0.000) 16.824 3.623 ( -1.407 -3.738 0.000) 3.994 3.857 ( -4.430 9.715 0.000) 10.677 3.972 ( -3.974 14.165 0.000) 14.712 4.358 ( 6.680 1.192 0.000) 6.786 4.713 ( 23.929 2.021 0.000) 24.014 5.603 ( 2.234 2.628 0.000) 3.449 6.673 ( 5.677 12.062 0.000) 13.331 7.124 ( -3.123 6.134 0.000) 6.883 7.355 ( 16.935 10.413 0.000) 19.880 7.450 ( 11.868 3.805 0.000) 12.464 8.543 ( 1.302 -1.171 0.000) 1.751 8.674 ( -3.463 -4.324 0.000) 5.540 9.103 ( 4.265 -1.565 0.000) 4.543 9.431 ( 5.595 -15.971 0.000) 16.922 11.699 ( -35.873 -22.422 0.000) 42.303 12.223 ( -20.426 -26.298 0.000) 33.299 13.414 ( 29.941 31.465 0.000) 43.434 14.637 ( 6.101 13.319 0.000) 14.650 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 17.585 7.736 0.000) 19.212 2.249 ( 14.078 3.436 0.000) 14.491 2.481 ( 10.464 6.633 -0.000) 12.389 2.512 ( 17.253 8.147 0.000) 19.080 3.320 ( 6.096 10.642 0.000) 12.265 3.398 ( 2.805 9.948 -0.000) 10.336 3.632 ( 2.147 -0.376 0.000) 2.180 3.748 ( -6.551 9.657 0.000) 11.669 3.895 ( -2.611 13.002 0.000) 13.262 4.414 ( -0.577 0.985 0.000) 1.141 5.159 ( 21.429 -0.012 0.000) 21.429 5.673 ( 4.586 4.056 0.000) 6.122 6.775 ( 4.939 14.109 0.000) 14.948 7.069 ( -2.551 7.059 0.000) 7.506 7.647 ( 12.853 7.370 -0.000) 14.816 7.657 ( 9.477 6.069 0.000) 11.254 8.595 ( 3.736 -1.974 0.000) 4.226 8.621 ( -1.755 -4.550 0.000) 4.877 9.217 ( 7.861 -5.103 0.000) 9.372 9.627 ( 14.208 -24.895 0.000) 28.664 11.064 ( -29.728 -16.049 0.000) 33.783 11.802 ( -23.193 -30.503 0.000) 38.319 13.922 ( 22.829 28.944 0.000) 36.863 14.736 ( 3.641 17.990 0.000) 18.355 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 18.233 7.300 0.000) 19.640 2.515 ( 12.734 2.459 0.000) 12.969 2.678 ( 9.518 3.859 0.000) 10.271 2.809 ( 12.813 6.743 0.000) 14.479 3.349 ( -0.964 6.910 0.000) 6.977 3.380 ( -3.639 9.830 -0.000) 10.482 3.608 ( -7.913 8.851 0.000) 11.873 3.617 ( -4.973 10.308 0.000) 11.445 3.941 ( 7.011 6.124 0.000) 9.309 4.355 ( -4.974 2.106 0.000) 5.402 5.514 ( 14.961 0.084 0.000) 14.962 5.759 ( 3.802 3.807 0.000) 5.381 6.862 ( 3.962 14.391 0.000) 14.926 7.024 ( -2.220 8.866 0.000) 9.139 7.813 ( 6.601 6.729 -0.000) 9.427 7.840 ( 7.077 5.634 0.000) 9.046 8.614 ( 1.030 -3.790 0.000) 3.927 8.662 ( 2.600 -2.400 0.000) 3.538 9.420 ( 13.400 -8.553 0.000) 15.897 9.958 ( 19.697 -30.595 0.000) 36.387 10.547 ( -24.327 -13.163 0.000) 27.660 11.334 ( -25.131 -33.437 0.000) 41.828 14.299 ( 16.334 27.220 0.000) 31.745 14.767 ( -0.582 21.174 0.000) 21.182 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( 11.527 5.790 -0.000) 12.900 2.706 ( 5.959 2.127 0.000) 6.327 2.828 ( 6.250 1.102 0.000) 6.347 2.940 ( -1.510 3.228 0.000) 3.564 3.345 ( 3.035 13.056 0.000) 13.404 3.350 ( 2.334 7.639 -0.000) 7.988 3.453 ( -7.601 8.508 -0.000) 11.409 3.478 ( -8.394 13.101 0.000) 15.560 4.094 ( 7.993 4.224 0.000) 9.040 4.238 ( -6.906 3.282 0.000) 7.646 5.728 ( 7.183 1.162 0.000) 7.277 5.797 ( -0.367 2.618 0.000) 2.644 6.928 ( 2.984 13.198 0.000) 13.531 6.980 ( -2.415 11.121 0.000) 11.380 7.907 ( 3.011 5.930 0.000) 6.651 7.922 ( 1.598 5.195 0.000) 5.436 8.650 ( 2.277 -2.809 0.000) 3.616 8.682 ( -0.578 -2.415 0.000) 2.484 9.729 ( 18.286 -10.637 0.000) 21.154 10.111 ( -21.193 -11.828 0.000) 24.270 10.374 ( 23.283 -33.982 0.000) 41.193 10.845 ( -25.258 -34.842 0.000) 43.034 14.557 ( 10.563 25.589 0.000) 27.683 14.710 ( -5.386 23.645 0.000) 24.251 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 13.476 13.476 0.000) 19.057 2.139 ( 9.679 9.679 0.000) 13.688 2.410 ( 14.692 14.692 -0.000) 20.778 2.443 ( 7.821 7.821 0.000) 11.061 3.377 ( 14.473 14.473 0.000) 20.468 3.471 ( 8.537 8.537 -0.000) 12.073 3.555 ( -2.656 -2.656 0.000) 3.756 3.925 ( -1.906 -1.906 0.000) 2.696 4.161 ( 3.698 3.698 0.000) 5.229 4.420 ( 4.007 4.007 0.000) 5.666 4.867 ( 14.635 14.635 0.000) 20.697 5.674 ( 4.676 4.676 0.000) 6.612 6.882 ( 9.476 9.476 0.000) 13.401 7.178 ( 0.321 0.321 0.000) 0.453 7.586 ( 12.736 12.736 0.000) 18.011 7.618 ( 12.109 12.109 0.000) 17.125 8.532 ( 0.263 0.263 0.000) 0.372 8.589 ( -4.124 -4.124 0.000) 5.832 9.084 ( -1.150 -1.150 0.000) 1.627 9.215 ( -4.878 -4.878 0.000) 6.898 11.215 ( -26.707 -26.707 0.000) 37.769 11.713 ( -26.413 -26.413 0.000) 37.353 13.989 ( 27.391 27.391 0.000) 38.737 14.879 ( 11.279 11.279 0.000) 15.950 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 17.051 12.843 0.000) 21.347 2.359 ( 12.554 7.850 0.000) 14.806 2.593 ( 7.820 5.183 0.000) 9.382 2.705 ( 15.214 11.522 0.000) 19.085 3.478 ( -2.411 2.640 0.000) 3.575 3.571 ( 1.806 7.292 0.000) 7.513 3.656 ( 10.479 6.284 -0.000) 12.218 3.834 ( -6.579 -0.560 0.000) 6.602 4.158 ( -1.904 11.788 0.000) 11.941 4.465 ( 0.235 3.676 0.000) 3.683 5.213 ( 19.021 6.319 0.000) 20.043 5.773 ( 5.152 6.114 0.000) 7.996 7.039 ( 6.839 12.812 0.000) 14.524 7.177 ( 0.096 4.259 0.000) 4.261 7.815 ( 10.372 9.535 0.000) 14.088 7.847 ( 10.498 12.835 0.000) 16.581 8.531 ( -1.442 -4.280 0.000) 4.516 8.558 ( 2.402 -1.784 -0.000) 2.992 9.071 ( 1.832 -11.689 0.000) 11.832 9.251 ( 6.839 -10.903 0.000) 12.871 10.707 ( -25.347 -20.517 0.000) 32.610 11.200 ( -26.943 -31.302 0.000) 41.300 14.457 ( 21.149 25.780 0.000) 33.345 15.059 ( 7.217 15.114 0.000) 16.749 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 17.023 11.520 0.000) 20.555 2.594 ( 11.100 5.529 0.000) 12.401 2.738 ( 6.813 2.524 0.000) 7.265 2.964 ( 10.442 9.114 0.000) 13.860 3.432 ( -1.768 1.331 0.000) 2.213 3.559 ( -1.810 8.064 0.000) 8.264 3.692 ( -7.913 -0.038 0.000) 7.913 3.773 ( 0.607 6.741 0.000) 6.768 4.154 ( 2.546 13.579 0.000) 13.816 4.433 ( -3.279 5.381 0.000) 6.302 5.548 ( 15.002 3.814 0.000) 15.480 5.855 ( 2.940 5.987 0.000) 6.670 7.143 ( 3.848 14.288 0.000) 14.797 7.185 ( 0.643 7.732 0.000) 7.758 7.973 ( 6.039 7.764 0.000) 9.836 8.002 ( 5.589 12.512 0.000) 13.703 8.540 ( 2.115 -3.517 0.000) 4.104 8.610 ( 2.376 -3.031 -0.000) 3.851 9.190 ( 10.602 -16.719 0.000) 19.797 9.445 ( 13.048 -19.515 0.000) 23.475 10.247 ( -22.469 -17.700 0.000) 28.603 10.677 ( -27.074 -33.856 0.000) 43.350 14.803 ( 14.775 24.350 0.000) 28.482 15.151 ( 2.240 18.176 0.000) 18.313 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.763 ( 5.920 3.546 -0.000) 6.901 2.798 ( 4.124 5.617 0.000) 6.968 2.871 ( 10.819 5.299 0.000) 12.047 3.041 ( -3.565 7.096 0.000) 7.941 3.436 ( 2.812 1.289 0.000) 3.093 3.540 ( -7.203 0.706 0.000) 7.238 3.575 ( 4.544 10.068 0.000) 11.046 3.701 ( -6.639 9.259 0.000) 11.393 4.243 ( 5.684 10.497 0.000) 11.937 4.350 ( -5.110 7.712 0.000) 9.252 5.774 ( 8.332 3.825 0.000) 9.168 5.870 ( -1.792 4.895 0.000) 5.213 7.190 ( 1.155 13.489 0.000) 13.539 7.196 ( 0.300 10.986 0.000) 10.991 8.053 ( 2.395 7.985 0.000) 8.337 8.066 ( 1.169 10.175 0.000) 10.242 8.594 ( 2.889 -2.742 0.000) 3.983 8.630 ( -0.498 -2.853 0.000) 2.896 9.467 ( 17.490 -17.255 0.000) 24.569 9.752 ( 18.940 -28.145 0.000) 33.924 9.836 ( -20.316 -16.646 0.000) 26.265 10.174 ( -24.516 -33.459 0.000) 41.479 15.029 ( 8.756 22.720 0.000) 24.349 15.143 ( -3.118 20.692 0.000) 20.925 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 15.660 15.660 0.000) 22.147 2.535 ( 9.849 9.849 0.000) 13.928 2.689 ( 4.939 4.939 0.000) 6.984 2.940 ( 12.386 12.386 0.000) 17.516 3.464 ( -2.168 -2.168 0.000) 3.065 3.664 ( 2.324 2.324 0.000) 3.287 3.762 ( -5.883 -5.883 0.000) 8.320 3.807 ( 6.693 6.693 -0.000) 9.466 4.317 ( 5.171 5.171 0.000) 7.313 4.523 ( 1.886 1.886 0.000) 2.668 5.407 ( 12.990 12.990 0.000) 18.371 5.892 ( 5.751 5.751 0.000) 8.133 7.251 ( 3.820 3.820 0.000) 5.402 7.258 ( 9.652 9.652 0.000) 13.649 7.989 ( 7.941 7.941 0.000) 11.230 8.100 ( 11.977 11.977 0.000) 16.938 8.475 ( -1.005 -1.005 0.000) 1.421 8.532 ( -0.607 -0.607 -0.000) 0.858 8.858 ( -7.057 -7.057 0.000) 9.980 9.161 ( -0.867 -0.867 0.000) 1.226 10.294 ( -21.845 -21.845 0.000) 30.894 10.608 ( -29.971 -29.971 0.000) 42.385 14.899 ( 19.848 19.848 0.000) 28.069 15.307 ( 10.360 10.360 0.000) 14.652 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 8.130 6.457 0.000) 10.382 2.784 ( 4.668 2.491 0.000) 5.291 2.792 ( 15.365 13.875 0.000) 20.703 3.152 ( 8.260 10.051 0.000) 13.010 3.422 ( -1.680 -1.707 0.000) 2.395 3.633 ( -6.691 -4.422 0.000) 8.020 3.678 ( -0.147 3.507 0.000) 3.510 3.875 ( 0.272 3.493 0.000) 3.503 4.391 ( 3.204 10.212 0.000) 10.703 4.533 ( -0.727 4.514 0.000) 4.572 5.667 ( 12.876 8.271 0.000) 15.303 5.976 ( 2.540 6.050 0.000) 6.561 7.329 ( 4.111 7.388 0.000) 8.455 7.400 ( 4.764 12.089 0.000) 12.994 8.111 ( 4.915 5.590 0.000) 7.444 8.259 ( 3.869 13.061 0.000) 13.622 8.500 ( 3.078 0.020 0.000) 3.078 8.545 ( 1.960 -3.683 -0.000) 4.172 8.843 ( 5.712 -15.372 0.000) 16.399 9.196 ( 4.610 -8.753 0.000) 9.893 9.881 ( -20.872 -19.661 0.000) 28.674 10.052 ( -27.239 -30.646 0.000) 41.002 15.219 ( 13.366 18.576 0.000) 22.884 15.454 ( 4.862 13.031 0.000) 13.909 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 3.739 3.379 0.000) 5.040 2.851 ( 1.690 1.671 0.000) 2.377 3.057 ( 11.364 11.836 0.000) 16.408 3.204 ( -3.191 9.428 0.000) 9.953 3.421 ( 2.159 -2.242 0.000) 3.112 3.508 ( -6.134 -3.103 0.000) 6.874 3.719 ( 4.870 4.749 0.000) 6.803 3.826 ( -4.908 3.793 0.000) 6.203 4.451 ( 2.971 9.980 0.000) 10.413 4.503 ( -2.285 7.439 0.000) 7.782 5.874 ( 8.270 6.325 0.000) 10.411 5.978 ( -2.517 5.985 0.000) 6.492 7.402 ( 3.226 10.472 0.000) 10.958 7.440 ( -0.347 12.404 0.000) 12.409 8.197 ( 4.200 5.687 0.000) 7.070 8.264 ( -2.366 9.031 0.000) 9.336 8.562 ( 2.621 0.120 0.000) 2.623 8.581 ( 0.818 -1.758 -0.000) 1.939 9.069 ( 17.073 -20.984 0.000) 27.052 9.341 ( 10.514 -16.167 0.000) 19.286 9.465 ( -22.590 -21.951 0.000) 31.499 9.608 ( -17.760 -23.951 0.000) 29.817 15.415 ( 7.027 17.091 0.000) 18.480 15.492 ( -0.962 15.264 0.000) 15.295 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( 4.792 4.792 0.000) 6.776 2.835 ( 2.866 2.866 0.000) 4.054 3.064 ( 13.704 13.704 0.000) 19.381 3.323 ( 6.277 6.277 0.000) 8.877 3.382 ( -2.084 -2.084 -0.000) 2.947 3.540 ( -4.002 -4.002 0.000) 5.660 3.717 ( 0.934 0.934 0.000) 1.320 3.902 ( -0.685 -0.685 0.000) 0.969 4.539 ( 5.262 5.262 0.000) 7.442 4.598 ( 2.194 2.194 0.000) 3.103 5.844 ( 9.390 9.390 0.000) 13.279 6.069 ( 3.099 3.099 0.000) 4.383 7.472 ( 7.297 7.297 0.000) 10.320 7.592 ( 7.258 7.258 0.000) 10.265 8.180 ( 2.446 2.446 0.000) 3.459 8.463 ( -3.135 -3.135 0.000) 4.433 8.468 ( 5.995 5.995 0.000) 8.479 8.545 ( 3.871 3.871 0.000) 5.475 8.675 ( -1.280 -1.280 0.000) 1.810 9.078 ( -3.283 -3.283 0.000) 4.642 9.502 ( -25.815 -25.815 0.000) 36.508 9.516 ( -17.939 -17.939 0.000) 25.369 15.515 ( 12.029 12.029 0.000) 17.011 15.649 ( 7.119 7.119 0.000) 10.067 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( 1.837 1.904 0.000) 2.645 2.889 ( 1.578 2.524 0.000) 2.977 3.287 ( 7.261 10.579 0.000) 12.831 3.349 ( -2.022 1.978 0.000) 2.828 3.372 ( 3.114 -1.587 0.000) 3.495 3.482 ( -4.305 3.813 0.000) 5.750 3.761 ( 4.393 -0.161 0.000) 4.396 3.853 ( -4.162 -0.723 0.000) 4.224 4.605 ( 1.907 5.841 0.000) 6.145 4.620 ( 0.198 4.631 0.000) 4.636 6.002 ( 6.528 6.447 0.000) 9.175 6.083 ( -1.720 4.441 0.000) 4.762 7.598 ( 5.397 9.636 0.000) 11.045 7.660 ( -0.338 9.898 0.000) 9.904 8.246 ( 4.887 0.067 0.000) 4.888 8.356 ( -5.990 0.096 0.000) 5.991 8.580 ( 4.274 0.751 0.000) 4.339 8.606 ( 1.525 3.519 0.000) 3.835 8.764 ( 9.572 -9.067 0.000) 13.184 9.052 ( -19.910 -18.972 0.000) 27.502 9.082 ( 3.888 -10.566 0.000) 11.259 9.231 ( -11.529 -15.977 0.000) 19.702 15.683 ( 5.469 10.620 0.000) 11.945 15.727 ( 0.915 9.015 0.000) 9.061 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.98e-04 5.98e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( 1.345 1.345 0.000) 1.902 2.924 ( 0.908 0.908 0.000) 1.284 3.311 ( -1.272 -1.272 0.000) 1.799 3.318 ( -1.975 -1.975 0.000) 2.794 3.507 ( 8.734 8.734 0.000) 12.351 3.591 ( 2.401 2.401 0.000) 3.395 3.742 ( 0.294 0.294 0.000) 0.416 3.806 ( -3.979 -3.979 0.000) 5.628 4.677 ( 1.802 1.802 0.000) 2.548 4.679 ( 1.500 1.500 0.000) 2.121 6.104 ( 3.688 3.688 0.000) 5.216 6.135 ( 0.614 0.614 0.000) 0.868 7.755 ( 5.893 5.893 0.000) 8.334 7.791 ( 2.774 2.774 0.000) 3.922 8.249 ( 1.386 1.386 0.000) 1.960 8.308 ( -3.921 -3.921 0.000) 5.544 8.592 ( 2.906 2.906 0.000) 4.110 8.654 ( 0.613 0.613 0.000) 0.867 8.697 ( -0.936 -0.936 0.000) 1.324 8.759 ( -10.850 -10.850 0.000) 15.344 8.960 ( -1.733 -1.733 0.000) 2.450 9.007 ( -6.809 -6.809 0.000) 9.629 15.824 ( 4.013 4.013 0.000) 5.675 15.838 ( 2.538 2.538 0.000) 3.590 =================== 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 10.0 870.721 870.721 572.500 0.000 0.000 0.000 3/24336 20.0 346.164 346.164 178.217 0.000 0.000 0.000 3/24336 30.0 179.390 179.390 71.433 0.000 0.000 0.000 3/24336 40.0 117.000 117.000 40.814 0.000 0.000 0.000 3/24336 50.0 84.864 84.864 27.821 0.000 0.000 0.000 3/24336 60.0 65.252 65.252 20.780 0.000 0.000 0.000 3/24336 70.0 52.317 52.317 16.418 0.000 0.000 0.000 3/24336 80.0 43.372 43.372 13.486 0.000 0.000 0.000 3/24336 90.0 36.947 36.947 11.402 0.000 0.000 0.000 3/24336 100.0 32.175 32.175 9.858 0.000 0.000 0.000 3/24336 110.0 28.522 28.522 8.674 0.000 0.000 0.000 3/24336 120.0 25.649 25.649 7.742 0.000 0.000 0.000 3/24336 130.0 23.334 23.334 6.991 0.000 0.000 0.000 3/24336 140.0 21.431 21.431 6.374 0.000 0.000 0.000 3/24336 150.0 19.837 19.837 5.859 0.000 0.000 0.000 3/24336 160.0 18.482 18.482 5.423 0.000 0.000 0.000 3/24336 170.0 17.314 17.314 5.048 0.000 0.000 0.000 3/24336 180.0 16.295 16.295 4.723 0.000 0.000 0.000 3/24336 190.0 15.397 15.397 4.439 0.000 0.000 0.000 3/24336 200.0 14.599 14.599 4.188 0.000 0.000 0.000 3/24336 210.0 13.885 13.885 3.964 0.000 0.000 0.000 3/24336 220.0 13.241 13.241 3.764 0.000 0.000 0.000 3/24336 230.0 12.657 12.657 3.584 0.000 0.000 0.000 3/24336 240.0 12.124 12.124 3.421 0.000 0.000 0.000 3/24336 250.0 11.636 11.636 3.272 0.000 0.000 0.000 3/24336 260.0 11.188 11.188 3.136 0.000 0.000 0.000 3/24336 270.0 10.773 10.773 3.012 0.000 0.000 0.000 3/24336 280.0 10.389 10.389 2.897 0.000 0.000 0.000 3/24336 290.0 10.033 10.033 2.791 0.000 0.000 0.000 3/24336 300.0 9.700 9.700 2.692 0.000 0.000 0.000 3/24336 310.0 9.389 9.389 2.600 0.000 0.000 0.000 3/24336 320.0 9.098 9.098 2.515 0.000 0.000 0.000 3/24336 330.0 8.825 8.825 2.435 0.000 0.000 0.000 3/24336 340.0 8.568 8.568 2.360 0.000 0.000 0.000 3/24336 350.0 8.326 8.326 2.290 0.000 0.000 0.000 3/24336 360.0 8.097 8.097 2.224 0.000 0.000 0.000 3/24336 370.0 7.880 7.880 2.161 0.000 0.000 0.000 3/24336 380.0 7.675 7.675 2.102 0.000 0.000 0.000 3/24336 390.0 7.481 7.481 2.047 0.000 0.000 0.000 3/24336 400.0 7.296 7.296 1.994 0.000 0.000 0.000 3/24336 410.0 7.120 7.120 1.944 0.000 0.000 0.000 3/24336 420.0 6.952 6.952 1.896 0.000 0.000 0.000 3/24336 430.0 6.792 6.792 1.851 0.000 0.000 0.000 3/24336 440.0 6.640 6.640 1.808 0.000 0.000 0.000 3/24336 450.0 6.494 6.494 1.766 0.000 0.000 0.000 3/24336 460.0 6.354 6.354 1.727 0.000 0.000 0.000 3/24336 470.0 6.221 6.221 1.690 0.000 0.000 0.000 3/24336 480.0 6.093 6.093 1.654 0.000 0.000 0.000 3/24336 490.0 5.970 5.970 1.619 0.000 0.000 0.000 3/24336 500.0 5.852 5.852 1.586 0.000 0.000 0.000 3/24336 510.0 5.738 5.738 1.555 0.000 0.000 0.000 3/24336 520.0 5.629 5.629 1.524 0.000 0.000 0.000 3/24336 530.0 5.524 5.524 1.495 0.000 0.000 0.000 3/24336 540.0 5.423 5.423 1.467 0.000 0.000 0.000 3/24336 550.0 5.325 5.325 1.440 0.000 0.000 0.000 3/24336 560.0 5.231 5.231 1.414 0.000 0.000 0.000 3/24336 570.0 5.140 5.140 1.388 0.000 0.000 0.000 3/24336 580.0 5.053 5.053 1.364 0.000 0.000 0.000 3/24336 590.0 4.968 4.968 1.341 0.000 0.000 0.000 3/24336 600.0 4.886 4.886 1.318 0.000 0.000 0.000 3/24336 610.0 4.807 4.807 1.296 0.000 0.000 0.000 3/24336 620.0 4.730 4.730 1.275 0.000 0.000 0.000 3/24336 630.0 4.655 4.655 1.255 0.000 0.000 0.000 3/24336 640.0 4.583 4.583 1.235 0.000 0.000 0.000 3/24336 650.0 4.513 4.513 1.216 0.000 0.000 0.000 3/24336 660.0 4.446 4.446 1.197 0.000 0.000 0.000 3/24336 670.0 4.380 4.380 1.179 0.000 0.000 0.000 3/24336 680.0 4.316 4.316 1.162 0.000 0.000 0.000 3/24336 690.0 4.254 4.254 1.145 0.000 0.000 0.000 3/24336 700.0 4.194 4.194 1.128 0.000 0.000 0.000 3/24336 710.0 4.135 4.135 1.112 0.000 0.000 0.000 3/24336 720.0 4.078 4.078 1.096 0.000 0.000 0.000 3/24336 730.0 4.023 4.023 1.081 0.000 0.000 0.000 3/24336 740.0 3.969 3.969 1.067 0.000 0.000 0.000 3/24336 750.0 3.917 3.917 1.052 0.000 0.000 0.000 3/24336 760.0 3.865 3.865 1.038 0.000 0.000 0.000 3/24336 770.0 3.816 3.816 1.025 0.000 0.000 0.000 3/24336 780.0 3.767 3.767 1.012 0.000 0.000 0.000 3/24336 790.0 3.720 3.720 0.999 0.000 0.000 0.000 3/24336 800.0 3.674 3.674 0.986 0.000 0.000 0.000 3/24336 810.0 3.629 3.629 0.974 0.000 0.000 0.000 3/24336 820.0 3.585 3.585 0.962 0.000 0.000 0.000 3/24336 830.0 3.542 3.542 0.950 0.000 0.000 0.000 3/24336 840.0 3.500 3.500 0.939 0.000 0.000 0.000 3/24336 850.0 3.459 3.459 0.928 0.000 0.000 0.000 3/24336 860.0 3.419 3.419 0.917 0.000 0.000 0.000 3/24336 870.0 3.380 3.380 0.906 0.000 0.000 0.000 3/24336 880.0 3.342 3.342 0.896 0.000 0.000 0.000 3/24336 890.0 3.305 3.305 0.886 0.000 0.000 0.000 3/24336 900.0 3.268 3.268 0.876 0.000 0.000 0.000 3/24336 910.0 3.233 3.233 0.866 0.000 0.000 0.000 3/24336 920.0 3.198 3.198 0.857 0.000 0.000 0.000 3/24336 930.0 3.164 3.164 0.848 0.000 0.000 0.000 3/24336 940.0 3.130 3.130 0.839 0.000 0.000 0.000 3/24336 950.0 3.097 3.097 0.830 0.000 0.000 0.000 3/24336 960.0 3.065 3.065 0.821 0.000 0.000 0.000 3/24336 970.0 3.034 3.034 0.813 0.000 0.000 0.000 3/24336 980.0 3.003 3.003 0.804 0.000 0.000 0.000 3/24336 990.0 2.973 2.973 0.796 0.000 0.000 0.000 3/24336 1000.0 2.944 2.944 0.788 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 2026-01-07 22:14:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|