----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:47:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.054718220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.054718220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927575310000000 Atomic positions (fractional): *1 La 0.00000000000000 0.50000000000000 0.86433657927048 138.905 2 La 0.50000000000000 0.00000000000000 0.13566342072952 138.905 *3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *5 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 6 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 *7 As 0.50000000000000 0.00000000000000 0.67353347338192 74.922 8 As 0.00000000000000 0.50000000000000 0.32646652661808 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.054718220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.054718220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927575310000000 Atomic positions (fractional): *1 La 0.00000000000000 0.50000000000000 0.86433657927048 138.905 > 1 2 La 0.50000000000000 0.00000000000000 0.13566342072952 138.905 > 2 *3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 3 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 4 *5 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 5 6 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 6 *7 As 0.50000000000000 0.00000000000000 0.67353347338192 74.922 > 7 8 As 0.00000000000000 0.50000000000000 0.32646652661808 74.922 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.164154659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.164154659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.855150620000000 Atomic positions (fractional): *1 La 0.00000000000000 0.16666666666667 0.43216828963524 138.905 > 1 2 La 0.33333333333333 0.16666666666667 0.43216828963524 138.905 > 1 3 La 0.66666666666667 0.16666666666667 0.43216828963524 138.905 > 1 4 La 0.00000000000000 0.50000000000000 0.43216828963524 138.905 > 1 5 La 0.33333333333333 0.50000000000000 0.43216828963524 138.905 > 1 6 La 0.66666666666667 0.50000000000000 0.43216828963524 138.905 > 1 7 La 0.00000000000000 0.83333333333333 0.43216828963524 138.905 > 1 8 La 0.33333333333333 0.83333333333333 0.43216828963524 138.905 > 1 9 La 0.66666666666667 0.83333333333333 0.43216828963524 138.905 > 1 10 La 0.00000000000000 0.16666666666667 0.93216828963524 138.905 > 1 11 La 0.33333333333333 0.16666666666667 0.93216828963524 138.905 > 1 12 La 0.66666666666667 0.16666666666667 0.93216828963524 138.905 > 1 13 La 0.00000000000000 0.50000000000000 0.93216828963524 138.905 > 1 14 La 0.33333333333333 0.50000000000000 0.93216828963524 138.905 > 1 15 La 0.66666666666667 0.50000000000000 0.93216828963524 138.905 > 1 16 La 0.00000000000000 0.83333333333333 0.93216828963524 138.905 > 1 17 La 0.33333333333333 0.83333333333333 0.93216828963524 138.905 > 1 18 La 0.66666666666667 0.83333333333333 0.93216828963524 138.905 > 1 19 La 0.16666666666667 0.00000000000000 0.06783171036476 138.905 > 2 20 La 0.50000000000000 0.00000000000000 0.06783171036476 138.905 > 2 21 La 0.83333333333333 0.00000000000000 0.06783171036476 138.905 > 2 22 La 0.16666666666667 0.33333333333333 0.06783171036476 138.905 > 2 23 La 0.50000000000000 0.33333333333333 0.06783171036476 138.905 > 2 24 La 0.83333333333333 0.33333333333333 0.06783171036476 138.905 > 2 25 La 0.16666666666667 0.66666666666667 0.06783171036476 138.905 > 2 26 La 0.50000000000000 0.66666666666667 0.06783171036476 138.905 > 2 27 La 0.83333333333333 0.66666666666667 0.06783171036476 138.905 > 2 28 La 0.16666666666667 0.00000000000000 0.56783171036476 138.905 > 2 29 La 0.50000000000000 0.00000000000000 0.56783171036476 138.905 > 2 30 La 0.83333333333333 0.00000000000000 0.56783171036476 138.905 > 2 31 La 0.16666666666667 0.33333333333333 0.56783171036476 138.905 > 2 32 La 0.50000000000000 0.33333333333333 0.56783171036476 138.905 > 2 33 La 0.83333333333333 0.33333333333333 0.56783171036476 138.905 > 2 34 La 0.16666666666667 0.66666666666667 0.56783171036476 138.905 > 2 35 La 0.50000000000000 0.66666666666667 0.56783171036476 138.905 > 2 36 La 0.83333333333333 0.66666666666667 0.56783171036476 138.905 > 2 *37 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 3 38 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 3 39 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 3 40 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 3 41 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 3 42 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 3 43 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 3 44 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 3 45 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 3 46 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 3 47 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 3 48 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 3 49 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 3 50 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 3 51 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 3 52 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 3 53 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 3 54 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 3 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 4 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 4 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 4 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 4 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 4 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 4 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 4 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 4 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 4 64 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 4 65 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 4 66 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 4 67 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 4 68 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 4 69 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 4 70 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 4 71 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 4 72 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 4 *73 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 5 74 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 5 75 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 5 76 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 5 77 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 5 78 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 5 79 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 5 80 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 5 81 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 5 82 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 5 83 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 5 84 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 5 85 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 5 86 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 5 87 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 5 88 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 5 89 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 5 90 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 5 91 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 6 92 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 6 93 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 6 94 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 6 95 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 6 96 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 6 97 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 6 98 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 6 99 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 6 100 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 6 101 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 6 102 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 6 103 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 6 104 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 6 105 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 6 106 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 6 107 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 6 108 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 6 *109 As 0.16666666666667 0.00000000000000 0.33676673669096 74.922 > 7 110 As 0.50000000000000 0.00000000000000 0.33676673669096 74.922 > 7 111 As 0.83333333333333 0.00000000000000 0.33676673669096 74.922 > 7 112 As 0.16666666666667 0.33333333333333 0.33676673669096 74.922 > 7 113 As 0.50000000000000 0.33333333333333 0.33676673669096 74.922 > 7 114 As 0.83333333333333 0.33333333333333 0.33676673669096 74.922 > 7 115 As 0.16666666666667 0.66666666666667 0.33676673669096 74.922 > 7 116 As 0.50000000000000 0.66666666666667 0.33676673669096 74.922 > 7 117 As 0.83333333333333 0.66666666666667 0.33676673669096 74.922 > 7 118 As 0.16666666666667 0.00000000000000 0.83676673669096 74.922 > 7 119 As 0.50000000000000 0.00000000000000 0.83676673669096 74.922 > 7 120 As 0.83333333333333 0.00000000000000 0.83676673669096 74.922 > 7 121 As 0.16666666666667 0.33333333333333 0.83676673669096 74.922 > 7 122 As 0.50000000000000 0.33333333333333 0.83676673669096 74.922 > 7 123 As 0.83333333333333 0.33333333333333 0.83676673669096 74.922 > 7 124 As 0.16666666666667 0.66666666666667 0.83676673669096 74.922 > 7 125 As 0.50000000000000 0.66666666666667 0.83676673669096 74.922 > 7 126 As 0.83333333333333 0.66666666666667 0.83676673669096 74.922 > 7 127 As 0.00000000000000 0.16666666666667 0.16323326330904 74.922 > 8 128 As 0.33333333333333 0.16666666666667 0.16323326330904 74.922 > 8 129 As 0.66666666666667 0.16666666666667 0.16323326330904 74.922 > 8 130 As 0.00000000000000 0.50000000000000 0.16323326330904 74.922 > 8 131 As 0.33333333333333 0.50000000000000 0.16323326330904 74.922 > 8 132 As 0.66666666666667 0.50000000000000 0.16323326330904 74.922 > 8 133 As 0.00000000000000 0.83333333333333 0.16323326330904 74.922 > 8 134 As 0.33333333333333 0.83333333333333 0.16323326330904 74.922 > 8 135 As 0.66666666666667 0.83333333333333 0.16323326330904 74.922 > 8 136 As 0.00000000000000 0.16666666666667 0.66323326330904 74.922 > 8 137 As 0.33333333333333 0.16666666666667 0.66323326330904 74.922 > 8 138 As 0.66666666666667 0.16666666666667 0.66323326330904 74.922 > 8 139 As 0.00000000000000 0.50000000000000 0.66323326330904 74.922 > 8 140 As 0.33333333333333 0.50000000000000 0.66323326330904 74.922 > 8 141 As 0.66666666666667 0.50000000000000 0.66323326330904 74.922 > 8 142 As 0.00000000000000 0.83333333333333 0.66323326330904 74.922 > 8 143 As 0.33333333333333 0.83333333333333 0.66323326330904 74.922 > 8 144 As 0.66666666666667 0.83333333333333 0.66323326330904 74.922 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.7590720 0.0000000 0.0000000 0.0000000 13.7590720 0.0000000 0.0000000 0.0000000 8.3549800 -------------------------- Born effective charges -------------------------- 1 La 5.1541415 0.0000000 0.0000000 0.0000000 5.1541415 0.0000000 0.0000000 0.0000000 5.4253359 2 La 5.1541415 0.0000000 0.0000000 0.0000000 5.1541415 0.0000000 0.0000000 0.0000000 5.4253359 3 O -3.1714200 0.0000000 0.0000000 0.0000000 -3.1714200 0.0000000 0.0000000 0.0000000 -4.1365567 4 O -3.1714200 0.0000000 0.0000000 0.0000000 -3.1714200 0.0000000 0.0000000 0.0000000 -4.1365567 5 Zn 2.1625138 0.0000000 0.0000000 0.0000000 2.1625138 0.0000000 0.0000000 0.0000000 0.7091472 6 Zn 2.1625138 0.0000000 0.0000000 0.0000000 2.1625138 0.0000000 0.0000000 0.0000000 0.7091472 7 As -4.1452353 0.0000000 0.0000000 0.0000000 -4.1452353 0.0000000 0.0000000 0.0000000 -1.9979264 8 As -4.1452353 0.0000000 0.0000000 0.0000000 -4.1452353 0.0000000 0.0000000 0.0000000 -1.9979264 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.360 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.367 --------------------------------- 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 2026-01-08 10:47:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:47:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.054718220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.054718220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927575310000000 Atomic positions (fractional): 1 La 0.00000000000000 0.50000000000000 0.86433657927048 138.905 2 La 0.50000000000000 0.00000000000000 0.13566342072952 138.905 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 5 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 6 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 7 As 0.50000000000000 0.00000000000000 0.67353347338192 74.922 8 As 0.00000000000000 0.50000000000000 0.32646652661808 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.164154659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.164154659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.855150620000000 Atomic positions (fractional): 1 La 0.00000000000000 0.16666666666667 0.43216828963524 138.905 > 1 2 La 0.33333333333333 0.16666666666667 0.43216828963524 138.905 > 1 3 La 0.66666666666667 0.16666666666667 0.43216828963524 138.905 > 1 4 La 0.00000000000000 0.50000000000000 0.43216828963524 138.905 > 1 5 La 0.33333333333333 0.50000000000000 0.43216828963524 138.905 > 1 6 La 0.66666666666667 0.50000000000000 0.43216828963524 138.905 > 1 7 La 0.00000000000000 0.83333333333333 0.43216828963524 138.905 > 1 8 La 0.33333333333333 0.83333333333333 0.43216828963524 138.905 > 1 9 La 0.66666666666667 0.83333333333333 0.43216828963524 138.905 > 1 10 La 0.00000000000000 0.16666666666667 0.93216828963524 138.905 > 1 11 La 0.33333333333333 0.16666666666667 0.93216828963524 138.905 > 1 12 La 0.66666666666667 0.16666666666667 0.93216828963524 138.905 > 1 13 La 0.00000000000000 0.50000000000000 0.93216828963524 138.905 > 1 14 La 0.33333333333333 0.50000000000000 0.93216828963524 138.905 > 1 15 La 0.66666666666667 0.50000000000000 0.93216828963524 138.905 > 1 16 La 0.00000000000000 0.83333333333333 0.93216828963524 138.905 > 1 17 La 0.33333333333333 0.83333333333333 0.93216828963524 138.905 > 1 18 La 0.66666666666667 0.83333333333333 0.93216828963524 138.905 > 1 19 La 0.16666666666667 0.00000000000000 0.06783171036476 138.905 > 19 20 La 0.50000000000000 0.00000000000000 0.06783171036476 138.905 > 19 21 La 0.83333333333333 0.00000000000000 0.06783171036476 138.905 > 19 22 La 0.16666666666667 0.33333333333333 0.06783171036476 138.905 > 19 23 La 0.50000000000000 0.33333333333333 0.06783171036476 138.905 > 19 24 La 0.83333333333333 0.33333333333333 0.06783171036476 138.905 > 19 25 La 0.16666666666667 0.66666666666667 0.06783171036476 138.905 > 19 26 La 0.50000000000000 0.66666666666667 0.06783171036476 138.905 > 19 27 La 0.83333333333333 0.66666666666667 0.06783171036476 138.905 > 19 28 La 0.16666666666667 0.00000000000000 0.56783171036476 138.905 > 19 29 La 0.50000000000000 0.00000000000000 0.56783171036476 138.905 > 19 30 La 0.83333333333333 0.00000000000000 0.56783171036476 138.905 > 19 31 La 0.16666666666667 0.33333333333333 0.56783171036476 138.905 > 19 32 La 0.50000000000000 0.33333333333333 0.56783171036476 138.905 > 19 33 La 0.83333333333333 0.33333333333333 0.56783171036476 138.905 > 19 34 La 0.16666666666667 0.66666666666667 0.56783171036476 138.905 > 19 35 La 0.50000000000000 0.66666666666667 0.56783171036476 138.905 > 19 36 La 0.83333333333333 0.66666666666667 0.56783171036476 138.905 > 19 37 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 37 38 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 37 39 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 37 40 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 37 41 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 37 42 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 37 43 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 37 44 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 37 45 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 37 46 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 37 47 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 37 48 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 37 49 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 37 50 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 51 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 37 52 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 37 53 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 37 54 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 37 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 55 64 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 55 65 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 55 66 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 55 67 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 55 68 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 55 69 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 55 70 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 55 71 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 55 72 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 55 73 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 73 74 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 73 75 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 73 76 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 73 77 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 73 78 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 73 79 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 73 80 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 73 81 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 73 82 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 73 83 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 73 84 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 73 85 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 73 86 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 73 87 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 73 88 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 73 89 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 73 90 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 73 91 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 91 92 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 91 93 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 91 94 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 91 95 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 91 96 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 91 97 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 91 98 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 91 99 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 91 100 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 91 101 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 91 102 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 91 103 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 91 104 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 91 105 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 91 106 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 91 107 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 91 108 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 91 109 As 0.16666666666667 0.00000000000000 0.33676673669096 74.922 > 109 110 As 0.50000000000000 0.00000000000000 0.33676673669096 74.922 > 109 111 As 0.83333333333333 0.00000000000000 0.33676673669096 74.922 > 109 112 As 0.16666666666667 0.33333333333333 0.33676673669096 74.922 > 109 113 As 0.50000000000000 0.33333333333333 0.33676673669096 74.922 > 109 114 As 0.83333333333333 0.33333333333333 0.33676673669096 74.922 > 109 115 As 0.16666666666667 0.66666666666667 0.33676673669096 74.922 > 109 116 As 0.50000000000000 0.66666666666667 0.33676673669096 74.922 > 109 117 As 0.83333333333333 0.66666666666667 0.33676673669096 74.922 > 109 118 As 0.16666666666667 0.00000000000000 0.83676673669096 74.922 > 109 119 As 0.50000000000000 0.00000000000000 0.83676673669096 74.922 > 109 120 As 0.83333333333333 0.00000000000000 0.83676673669096 74.922 > 109 121 As 0.16666666666667 0.33333333333333 0.83676673669096 74.922 > 109 122 As 0.50000000000000 0.33333333333333 0.83676673669096 74.922 > 109 123 As 0.83333333333333 0.33333333333333 0.83676673669096 74.922 > 109 124 As 0.16666666666667 0.66666666666667 0.83676673669096 74.922 > 109 125 As 0.50000000000000 0.66666666666667 0.83676673669096 74.922 > 109 126 As 0.83333333333333 0.66666666666667 0.83676673669096 74.922 > 109 127 As 0.00000000000000 0.16666666666667 0.16323326330904 74.922 > 127 128 As 0.33333333333333 0.16666666666667 0.16323326330904 74.922 > 127 129 As 0.66666666666667 0.16666666666667 0.16323326330904 74.922 > 127 130 As 0.00000000000000 0.50000000000000 0.16323326330904 74.922 > 127 131 As 0.33333333333333 0.50000000000000 0.16323326330904 74.922 > 127 132 As 0.66666666666667 0.50000000000000 0.16323326330904 74.922 > 127 133 As 0.00000000000000 0.83333333333333 0.16323326330904 74.922 > 127 134 As 0.33333333333333 0.83333333333333 0.16323326330904 74.922 > 127 135 As 0.66666666666667 0.83333333333333 0.16323326330904 74.922 > 127 136 As 0.00000000000000 0.16666666666667 0.66323326330904 74.922 > 127 137 As 0.33333333333333 0.16666666666667 0.66323326330904 74.922 > 127 138 As 0.66666666666667 0.16666666666667 0.66323326330904 74.922 > 127 139 As 0.00000000000000 0.50000000000000 0.66323326330904 74.922 > 127 140 As 0.33333333333333 0.50000000000000 0.66323326330904 74.922 > 127 141 As 0.66666666666667 0.50000000000000 0.66323326330904 74.922 > 127 142 As 0.00000000000000 0.83333333333333 0.66323326330904 74.922 > 127 143 As 0.33333333333333 0.83333333333333 0.66323326330904 74.922 > 127 144 As 0.66666666666667 0.83333333333333 0.66323326330904 74.922 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.7590720 0.0000000 0.0000000 0.0000000 13.7590720 0.0000000 0.0000000 0.0000000 8.3549800 -------------------------- Born effective charges -------------------------- 1 La 5.1541415 0.0000000 0.0000000 0.0000000 5.1541415 0.0000000 0.0000000 0.0000000 5.4253359 2 La 5.1541415 0.0000000 0.0000000 0.0000000 5.1541415 0.0000000 0.0000000 0.0000000 5.4253359 3 O -3.1714200 0.0000000 0.0000000 0.0000000 -3.1714200 0.0000000 0.0000000 0.0000000 -4.1365567 4 O -3.1714200 0.0000000 0.0000000 0.0000000 -3.1714200 0.0000000 0.0000000 0.0000000 -4.1365567 5 Zn 2.1625138 0.0000000 0.0000000 0.0000000 2.1625138 0.0000000 0.0000000 0.0000000 0.7091472 6 Zn 2.1625138 0.0000000 0.0000000 0.0000000 2.1625138 0.0000000 0.0000000 0.0000000 0.7091472 7 As -4.1452353 0.0000000 0.0000000 0.0000000 -4.1452353 0.0000000 0.0000000 0.0000000 -1.9979264 8 As -4.1452353 0.0000000 0.0000000 0.0000000 -4.1452353 0.0000000 0.0000000 0.0000000 -1.9979264 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:47:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:47:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.054718220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.054718220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.927575310000000 Atomic positions (fractional): 1 La 0.00000000000000 0.50000000000000 0.86433657927048 138.905 2 La 0.50000000000000 0.00000000000000 0.13566342072952 138.905 3 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 4 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 5 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 6 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 7 As 0.50000000000000 0.00000000000000 0.67353347338192 74.922 8 As 0.00000000000000 0.50000000000000 0.32646652661808 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.164154659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.164154659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.855150620000000 Atomic positions (fractional): 1 La 0.00000000000000 0.16666666666667 0.43216828963524 138.905 > 1 2 La 0.33333333333333 0.16666666666667 0.43216828963524 138.905 > 1 3 La 0.66666666666667 0.16666666666667 0.43216828963524 138.905 > 1 4 La 0.00000000000000 0.50000000000000 0.43216828963524 138.905 > 1 5 La 0.33333333333333 0.50000000000000 0.43216828963524 138.905 > 1 6 La 0.66666666666667 0.50000000000000 0.43216828963524 138.905 > 1 7 La 0.00000000000000 0.83333333333333 0.43216828963524 138.905 > 1 8 La 0.33333333333333 0.83333333333333 0.43216828963524 138.905 > 1 9 La 0.66666666666667 0.83333333333333 0.43216828963524 138.905 > 1 10 La 0.00000000000000 0.16666666666667 0.93216828963524 138.905 > 1 11 La 0.33333333333333 0.16666666666667 0.93216828963524 138.905 > 1 12 La 0.66666666666667 0.16666666666667 0.93216828963524 138.905 > 1 13 La 0.00000000000000 0.50000000000000 0.93216828963524 138.905 > 1 14 La 0.33333333333333 0.50000000000000 0.93216828963524 138.905 > 1 15 La 0.66666666666667 0.50000000000000 0.93216828963524 138.905 > 1 16 La 0.00000000000000 0.83333333333333 0.93216828963524 138.905 > 1 17 La 0.33333333333333 0.83333333333333 0.93216828963524 138.905 > 1 18 La 0.66666666666667 0.83333333333333 0.93216828963524 138.905 > 1 19 La 0.16666666666667 0.00000000000000 0.06783171036476 138.905 > 19 20 La 0.50000000000000 0.00000000000000 0.06783171036476 138.905 > 19 21 La 0.83333333333333 0.00000000000000 0.06783171036476 138.905 > 19 22 La 0.16666666666667 0.33333333333333 0.06783171036476 138.905 > 19 23 La 0.50000000000000 0.33333333333333 0.06783171036476 138.905 > 19 24 La 0.83333333333333 0.33333333333333 0.06783171036476 138.905 > 19 25 La 0.16666666666667 0.66666666666667 0.06783171036476 138.905 > 19 26 La 0.50000000000000 0.66666666666667 0.06783171036476 138.905 > 19 27 La 0.83333333333333 0.66666666666667 0.06783171036476 138.905 > 19 28 La 0.16666666666667 0.00000000000000 0.56783171036476 138.905 > 19 29 La 0.50000000000000 0.00000000000000 0.56783171036476 138.905 > 19 30 La 0.83333333333333 0.00000000000000 0.56783171036476 138.905 > 19 31 La 0.16666666666667 0.33333333333333 0.56783171036476 138.905 > 19 32 La 0.50000000000000 0.33333333333333 0.56783171036476 138.905 > 19 33 La 0.83333333333333 0.33333333333333 0.56783171036476 138.905 > 19 34 La 0.16666666666667 0.66666666666667 0.56783171036476 138.905 > 19 35 La 0.50000000000000 0.66666666666667 0.56783171036476 138.905 > 19 36 La 0.83333333333333 0.66666666666667 0.56783171036476 138.905 > 19 37 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 37 38 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 37 39 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 37 40 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 37 41 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 37 42 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 37 43 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 37 44 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 37 45 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 37 46 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 37 47 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 37 48 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 37 49 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 37 50 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 51 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 37 52 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 37 53 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 37 54 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 37 55 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 55 64 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 55 65 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 55 66 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 55 67 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 55 68 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 55 69 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 55 70 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 55 71 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 55 72 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 55 73 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 73 74 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 73 75 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 73 76 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 73 77 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 73 78 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 73 79 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 73 80 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 73 81 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 73 82 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 73 83 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 73 84 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 73 85 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 73 86 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 73 87 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 73 88 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 73 89 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 73 90 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 73 91 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 91 92 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 91 93 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 91 94 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 91 95 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 91 96 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 91 97 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 91 98 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 91 99 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 91 100 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 91 101 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 91 102 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 91 103 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 91 104 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 91 105 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 91 106 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 91 107 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 91 108 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 91 109 As 0.16666666666667 0.00000000000000 0.33676673669096 74.922 > 109 110 As 0.50000000000000 0.00000000000000 0.33676673669096 74.922 > 109 111 As 0.83333333333333 0.00000000000000 0.33676673669096 74.922 > 109 112 As 0.16666666666667 0.33333333333333 0.33676673669096 74.922 > 109 113 As 0.50000000000000 0.33333333333333 0.33676673669096 74.922 > 109 114 As 0.83333333333333 0.33333333333333 0.33676673669096 74.922 > 109 115 As 0.16666666666667 0.66666666666667 0.33676673669096 74.922 > 109 116 As 0.50000000000000 0.66666666666667 0.33676673669096 74.922 > 109 117 As 0.83333333333333 0.66666666666667 0.33676673669096 74.922 > 109 118 As 0.16666666666667 0.00000000000000 0.83676673669096 74.922 > 109 119 As 0.50000000000000 0.00000000000000 0.83676673669096 74.922 > 109 120 As 0.83333333333333 0.00000000000000 0.83676673669096 74.922 > 109 121 As 0.16666666666667 0.33333333333333 0.83676673669096 74.922 > 109 122 As 0.50000000000000 0.33333333333333 0.83676673669096 74.922 > 109 123 As 0.83333333333333 0.33333333333333 0.83676673669096 74.922 > 109 124 As 0.16666666666667 0.66666666666667 0.83676673669096 74.922 > 109 125 As 0.50000000000000 0.66666666666667 0.83676673669096 74.922 > 109 126 As 0.83333333333333 0.66666666666667 0.83676673669096 74.922 > 109 127 As 0.00000000000000 0.16666666666667 0.16323326330904 74.922 > 127 128 As 0.33333333333333 0.16666666666667 0.16323326330904 74.922 > 127 129 As 0.66666666666667 0.16666666666667 0.16323326330904 74.922 > 127 130 As 0.00000000000000 0.50000000000000 0.16323326330904 74.922 > 127 131 As 0.33333333333333 0.50000000000000 0.16323326330904 74.922 > 127 132 As 0.66666666666667 0.50000000000000 0.16323326330904 74.922 > 127 133 As 0.00000000000000 0.83333333333333 0.16323326330904 74.922 > 127 134 As 0.33333333333333 0.83333333333333 0.16323326330904 74.922 > 127 135 As 0.66666666666667 0.83333333333333 0.16323326330904 74.922 > 127 136 As 0.00000000000000 0.16666666666667 0.66323326330904 74.922 > 127 137 As 0.33333333333333 0.16666666666667 0.66323326330904 74.922 > 127 138 As 0.66666666666667 0.16666666666667 0.66323326330904 74.922 > 127 139 As 0.00000000000000 0.50000000000000 0.66323326330904 74.922 > 127 140 As 0.33333333333333 0.50000000000000 0.66323326330904 74.922 > 127 141 As 0.66666666666667 0.50000000000000 0.66323326330904 74.922 > 127 142 As 0.00000000000000 0.83333333333333 0.66323326330904 74.922 > 127 143 As 0.33333333333333 0.83333333333333 0.66323326330904 74.922 > 127 144 As 0.66666666666667 0.83333333333333 0.66323326330904 74.922 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.7590720 0.0000000 0.0000000 0.0000000 13.7590720 0.0000000 0.0000000 0.0000000 8.3549800 -------------------------- Born effective charges -------------------------- 1 La 5.1541415 0.0000000 0.0000000 0.0000000 5.1541415 0.0000000 0.0000000 0.0000000 5.4253359 2 La 5.1541415 0.0000000 0.0000000 0.0000000 5.1541415 0.0000000 0.0000000 0.0000000 5.4253359 3 O -3.1714200 0.0000000 0.0000000 0.0000000 -3.1714200 0.0000000 0.0000000 0.0000000 -4.1365567 4 O -3.1714200 0.0000000 0.0000000 0.0000000 -3.1714200 0.0000000 0.0000000 0.0000000 -4.1365567 5 Zn 2.1625138 0.0000000 0.0000000 0.0000000 2.1625138 0.0000000 0.0000000 0.0000000 0.7091472 6 Zn 2.1625138 0.0000000 0.0000000 0.0000000 2.1625138 0.0000000 0.0000000 0.0000000 0.7091472 7 As -4.1452353 0.0000000 0.0000000 0.0000000 -4.1452353 0.0000000 0.0000000 0.0000000 -1.9979264 8 As -4.1452353 0.0000000 0.0000000 0.0000000 -4.1452353 0.0000000 0.0000000 0.0000000 -1.9979264 ---------------------------------------------------------------------------- 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 ... [ 12 12 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: 0.79, Number of G-points: 307, Lambda: 0.28 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: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 -0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 -0.000 0.000) 0.000 3.684 ( 0.000 0.000 -0.000) 0.000 3.868 ( -0.000 0.000 -0.000) 0.000 4.547 ( -0.000 0.000 -0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.410 ( -0.000 0.000 -0.000) 0.000 5.804 ( -0.000 0.000 0.000) 0.000 6.497 ( 0.000 -0.000 0.000) 0.000 8.988 ( 0.000 0.000 0.000) 0.000 9.078 ( -0.000 0.000 0.000) 0.000 9.078 ( 0.000 0.000 -0.000) 0.000 12.596 ( -0.000 0.000 -0.000) 0.000 12.745 ( 0.000 -0.000 -0.000) 0.000 12.745 ( 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: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 21.634 0.000 0.000) 21.634 0.545 ( 25.635 0.000 0.000) 25.635 1.016 ( 47.829 0.000 0.000) 47.829 2.009 ( 5.084 0.000 0.000) 5.084 2.129 ( 4.427 0.000 0.000) 4.427 2.343 ( -2.158 0.000 0.000) 2.158 2.359 ( 1.103 0.000 0.000) 1.103 2.729 ( 19.344 0.000 0.000) 19.344 3.666 ( -1.771 0.000 0.000) 1.771 3.832 ( 13.442 0.000 0.000) 13.442 3.840 ( -2.561 0.000 0.000) 2.561 4.563 ( 1.588 0.000 0.000) 1.588 5.399 ( -1.070 0.000 0.000) 1.070 5.403 ( 1.206 0.000 0.000) 1.206 5.417 ( 0.682 0.000 0.000) 0.682 5.495 ( -1.733 0.000 0.000) 1.733 5.778 ( -2.558 0.000 0.000) 2.558 6.463 ( -3.088 0.000 0.000) 3.088 8.952 ( -3.017 0.000 0.000) 3.017 9.149 ( 6.814 0.000 0.000) 6.814 11.219 ( 19.262 0.000 0.000) 19.262 12.098 ( -29.662 0.000 0.000) 29.662 12.689 ( -5.440 0.000 0.000) 5.440 13.111 ( 17.794 0.000 0.000) 17.794 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 25.305 0.000 0.000) 25.305 1.039 ( 22.174 0.000 0.000) 22.174 1.921 ( 37.634 0.000 0.000) 37.634 2.160 ( 9.432 0.000 0.000) 9.432 2.253 ( 8.813 0.000 0.000) 8.813 2.270 ( -4.346 0.000 0.000) 4.346 2.387 ( 1.445 0.000 0.000) 1.445 3.211 ( 24.405 0.000 0.000) 24.405 3.612 ( -3.445 0.000 0.000) 3.445 3.772 ( -3.773 0.000 0.000) 3.773 4.184 ( 19.625 0.000 0.000) 19.625 4.611 ( 3.077 0.000 0.000) 3.077 5.366 ( -2.164 0.000 0.000) 2.164 5.411 ( -1.573 0.000 0.000) 1.573 5.438 ( 1.354 0.000 0.000) 1.354 5.491 ( 1.992 0.000 0.000) 1.992 5.719 ( -1.946 0.000 0.000) 1.946 6.383 ( -4.224 0.000 0.000) 4.224 8.892 ( -1.909 0.000 0.000) 1.909 9.354 ( 13.011 0.000 0.000) 13.011 11.487 ( -28.395 0.000 0.000) 28.395 11.726 ( 28.124 0.000 0.000) 28.124 12.524 ( -10.582 0.000 0.000) 10.582 13.427 ( 13.044 0.000 0.000) 13.044 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 27.841 0.000 0.000) 27.841 1.450 ( 17.884 0.000 0.000) 17.884 2.178 ( -4.333 0.000 0.000) 4.333 2.262 ( 3.076 0.000 0.000) 3.076 2.385 ( 12.053 0.000 0.000) 12.053 2.410 ( 0.596 0.000 0.000) 0.596 2.735 ( 29.093 0.000 0.000) 29.093 3.525 ( -4.962 0.000 0.000) 4.962 3.632 ( 14.942 0.000 0.000) 14.942 3.703 ( -2.384 0.000 0.000) 2.384 4.600 ( 19.978 0.000 0.000) 19.978 4.688 ( 4.353 0.000 0.000) 4.353 5.310 ( -3.271 0.000 0.000) 3.271 5.318 ( -7.005 0.000 0.000) 7.005 5.477 ( 2.732 0.000 0.000) 2.732 5.556 ( 3.885 0.000 0.000) 3.885 5.759 ( 6.100 0.000 0.000) 6.100 6.303 ( -3.466 0.000 0.000) 3.466 8.913 ( 4.744 0.000 0.000) 4.744 9.676 ( 18.030 0.000 0.000) 18.030 10.972 ( -21.303 0.000 0.000) 21.303 12.258 ( -15.157 0.000 0.000) 15.157 12.308 ( 27.351 0.000 0.000) 27.351 13.643 ( 7.694 0.000 0.000) 7.694 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 14.072 0.000 0.000) 14.072 2.026 ( 27.220 0.000 0.000) 27.220 2.105 ( -1.976 0.000 0.000) 1.976 2.263 ( -2.294 0.000 0.000) 2.294 2.403 ( -1.450 0.000 0.000) 1.450 2.640 ( 12.350 0.000 0.000) 12.350 3.178 ( 12.359 0.000 0.000) 12.359 3.409 ( -6.341 0.000 0.000) 6.341 3.695 ( 1.893 0.000 0.000) 1.893 3.811 ( 3.233 0.000 0.000) 3.233 4.788 ( 5.288 0.000 0.000) 5.288 4.959 ( 13.766 0.000 0.000) 13.766 5.176 ( -5.429 0.000 0.000) 5.429 5.232 ( -4.321 0.000 0.000) 4.321 5.566 ( 6.147 0.000 0.000) 6.147 5.640 ( 4.010 0.000 0.000) 4.010 5.926 ( 8.854 0.000 0.000) 8.854 6.239 ( -2.932 0.000 0.000) 2.932 9.108 ( 14.261 0.000 0.000) 14.261 10.084 ( 21.466 0.000 0.000) 21.466 10.599 ( -15.829 0.000 0.000) 15.829 11.906 ( -18.925 0.000 0.000) 18.925 12.821 ( 22.165 0.000 0.000) 22.165 13.733 ( 0.910 0.000 0.000) 0.910 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 10.808 0.000 0.000) 10.808 2.075 ( 0.176 0.000 0.000) 0.176 2.190 ( -4.267 0.000 0.000) 4.267 2.345 ( -4.353 0.000 0.000) 4.353 2.576 ( 24.686 0.000 0.000) 24.686 2.882 ( 11.039 0.000 0.000) 11.039 3.242 ( -4.855 0.000 0.000) 4.855 3.265 ( -7.718 0.000 0.000) 7.718 3.747 ( 1.812 0.000 0.000) 1.812 3.812 ( -1.879 0.000 0.000) 1.879 4.902 ( 5.761 0.000 0.000) 5.761 5.130 ( 0.832 0.000 0.000) 0.832 5.134 ( -5.189 0.000 0.000) 5.189 5.143 ( 4.432 0.000 0.000) 4.432 5.703 ( 5.652 0.000 0.000) 5.652 5.714 ( 3.113 0.000 0.000) 3.113 6.081 ( 5.553 0.000 0.000) 5.553 6.184 ( -2.149 0.000 0.000) 2.149 9.477 ( 20.601 0.000 0.000) 20.601 10.279 ( -16.287 0.000 0.000) 16.287 10.546 ( 23.152 0.000 0.000) 23.152 11.487 ( -21.666 0.000 0.000) 21.666 13.216 ( 16.428 0.000 0.000) 16.428 13.680 ( -5.874 0.000 0.000) 5.874 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( -3.084 0.000 0.000) 3.084 2.110 ( 3.084 0.000 0.000) 3.084 2.222 ( -7.599 0.000 0.000) 7.599 2.222 ( 7.599 0.000 0.000) 7.599 3.012 ( -16.956 0.000 0.000) 16.956 3.012 ( 16.956 0.000 0.000) 16.956 3.091 ( -9.290 0.000 0.000) 9.290 3.091 ( 9.290 0.000 0.000) 9.290 3.773 ( -1.453 0.000 0.000) 1.453 3.773 ( 1.453 0.000 0.000) 1.453 5.021 ( -5.713 0.000 0.000) 5.713 5.021 ( 5.713 0.000 0.000) 5.713 5.167 ( -1.368 0.000 0.000) 1.368 5.167 ( 1.368 0.000 0.000) 1.368 5.756 ( -0.383 0.000 0.000) 0.383 5.756 ( 0.383 0.000 0.000) 0.383 6.150 ( -1.699 0.000 0.000) 1.699 6.150 ( 1.699 0.000 0.000) 1.699 9.906 ( -20.079 0.000 0.000) 20.079 9.906 ( 20.079 0.000 0.000) 20.079 11.024 ( -23.153 0.000 0.000) 23.153 11.024 ( 23.153 0.000 0.000) 23.153 13.501 ( -11.365 0.000 0.000) 11.365 13.501 ( 11.365 0.000 0.000) 11.365 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 15.386 15.386 0.000) 21.759 0.895 ( 20.429 20.429 0.000) 28.891 1.314 ( 29.040 29.040 0.000) 41.069 2.006 ( 2.544 2.544 0.000) 3.598 2.235 ( 7.056 7.056 0.000) 9.978 2.245 ( -3.930 -3.930 0.000) 5.559 2.583 ( 10.194 10.194 0.000) 14.417 2.792 ( 10.448 10.448 0.000) 14.775 3.671 ( -6.915 -6.915 0.000) 9.779 3.765 ( 3.238 3.238 0.000) 4.579 3.861 ( 8.365 8.365 0.000) 11.830 4.715 ( 5.896 5.896 0.000) 8.338 5.372 ( -1.771 -1.771 0.000) 2.504 5.415 ( 0.979 0.979 0.000) 1.384 5.441 ( 1.336 1.336 0.000) 1.890 5.496 ( -0.459 -0.459 0.000) 0.650 5.757 ( -1.958 -1.958 0.000) 2.770 6.432 ( -2.835 -2.835 0.000) 4.009 8.909 ( -3.222 -3.222 0.000) 4.556 9.061 ( -0.992 -0.992 0.000) 1.402 11.525 ( 22.870 22.870 0.000) 32.343 11.859 ( -20.914 -20.914 0.000) 29.577 12.554 ( -9.360 -9.360 0.000) 13.237 13.308 ( 13.905 13.905 0.000) 19.664 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 22.783 9.148 0.000) 24.551 1.269 ( 16.981 18.347 0.000) 24.999 2.002 ( 31.386 8.344 0.000) 32.476 2.117 ( 8.496 0.139 0.000) 8.497 2.165 ( -3.838 -5.285 0.000) 6.532 2.408 ( 10.943 10.551 0.000) 15.201 2.654 ( 0.266 19.571 0.000) 19.573 3.199 ( 23.020 -0.989 0.000) 23.041 3.594 ( -1.813 -11.205 0.000) 11.351 3.733 ( -3.411 10.105 0.000) 10.665 4.192 ( 19.786 1.557 0.000) 19.847 4.780 ( 1.713 10.513 0.000) 10.651 5.333 ( -1.993 -2.403 0.000) 3.122 5.414 ( -2.235 -0.092 0.000) 2.237 5.464 ( 0.935 1.655 0.000) 1.901 5.501 ( 1.844 0.835 0.000) 2.024 5.720 ( -0.508 0.479 0.000) 0.698 6.360 ( -3.744 -2.092 0.000) 4.289 8.857 ( -1.385 -3.432 0.000) 3.701 9.155 ( 9.522 -12.951 0.000) 16.075 11.361 ( -25.182 -11.862 0.000) 27.836 12.056 ( 27.738 26.659 0.000) 38.472 12.334 ( -12.317 -15.463 0.000) 19.769 13.585 ( 12.271 12.506 0.000) 17.521 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 26.074 5.278 0.000) 26.603 1.598 ( 14.908 12.680 0.000) 19.571 2.092 ( -3.080 -4.907 0.000) 5.793 2.247 ( 5.141 0.891 0.000) 5.217 2.463 ( 12.772 5.288 0.000) 13.823 2.643 ( -1.184 18.133 0.000) 18.172 2.804 ( 24.938 6.827 0.000) 25.855 3.563 ( 6.003 -0.308 0.000) 6.011 3.575 ( 0.010 -9.534 0.000) 9.534 3.682 ( 3.271 7.834 0.000) 8.489 4.614 ( 20.370 1.717 0.000) 20.443 4.816 ( 2.187 9.556 0.000) 9.803 5.288 ( -2.467 -1.803 0.000) 3.056 5.315 ( -6.603 -0.435 0.000) 6.617 5.486 ( 1.585 0.438 0.000) 1.644 5.564 ( 3.839 0.759 0.000) 3.913 5.776 ( 5.934 1.849 0.000) 6.216 6.291 ( -2.918 -1.035 0.000) 3.096 8.882 ( 4.614 -3.010 0.000) 5.509 9.425 ( 16.227 -19.740 0.000) 25.554 10.886 ( -20.415 -8.238 0.000) 22.015 12.040 ( -16.317 -18.909 0.000) 24.976 12.620 ( 26.233 26.180 0.000) 37.061 13.795 ( 7.860 12.697 0.000) 14.933 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 12.202 8.664 0.000) 14.965 2.015 ( 12.634 -2.921 0.000) 12.967 2.071 ( 11.663 1.785 0.000) 11.798 2.288 ( -0.754 3.245 0.000) 3.331 2.608 ( -1.971 16.177 0.000) 16.297 2.712 ( 12.024 6.011 0.000) 13.442 3.205 ( 11.509 2.819 0.000) 11.849 3.493 ( -6.363 6.871 0.000) 9.365 3.607 ( 3.478 -7.149 0.000) 7.950 3.805 ( 2.860 -0.131 0.000) 2.863 4.874 ( 3.402 6.972 0.000) 7.757 4.984 ( 14.363 2.491 0.000) 14.578 5.190 ( -4.366 1.281 0.000) 4.550 5.225 ( -3.718 -0.532 0.000) 3.756 5.554 ( 5.426 -1.337 0.000) 5.588 5.647 ( 4.007 0.748 0.000) 4.076 5.931 ( 8.088 0.644 0.000) 8.113 6.236 ( -2.600 -0.121 0.000) 2.602 9.066 ( 13.391 -4.018 0.000) 13.981 9.806 ( 20.510 -23.346 0.000) 31.076 10.517 ( -16.062 -7.851 0.000) 17.878 11.666 ( -19.985 -21.275 0.000) 29.190 13.108 ( 20.943 24.500 0.000) 32.231 13.897 ( 1.888 14.002 0.000) 14.128 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 1.397 -1.561 0.000) 2.095 2.082 ( 6.207 3.971 0.000) 7.369 2.258 ( -0.126 6.957 0.000) 6.958 2.421 ( 3.400 4.864 0.000) 5.935 2.666 ( 14.627 9.496 0.000) 17.439 2.945 ( 10.162 5.480 0.000) 11.545 3.270 ( -3.730 2.899 0.000) 4.724 3.349 ( -7.476 7.334 0.000) 10.473 3.688 ( 3.168 -5.041 0.000) 5.953 3.799 ( -2.417 -1.162 0.000) 2.682 4.950 ( 3.963 3.946 0.000) 5.592 5.135 ( -4.276 0.021 0.000) 4.276 5.165 ( 1.601 3.319 0.000) 3.685 5.181 ( 4.457 3.830 0.000) 5.876 5.687 ( 6.062 -1.675 0.000) 6.289 5.720 ( 2.950 0.566 0.000) 3.004 6.073 ( 5.179 -0.543 0.000) 5.207 6.183 ( -2.377 0.089 0.000) 2.379 9.414 ( 19.481 -6.074 0.000) 20.406 10.192 ( -16.423 -8.393 0.000) 18.443 10.257 ( 23.058 -24.970 0.000) 33.988 11.225 ( -22.745 -23.254 0.000) 32.529 13.477 ( 14.978 22.314 0.000) 26.875 13.872 ( -4.233 16.481 0.000) 17.016 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( -2.679 0.127 0.000) 2.682 2.090 ( 2.679 0.127 0.000) 2.682 2.346 ( -6.276 9.443 0.000) 11.339 2.346 ( 6.276 9.443 0.000) 11.339 3.006 ( -11.553 1.195 0.000) 11.615 3.006 ( 11.553 1.195 0.000) 11.615 3.201 ( -5.029 8.578 0.000) 9.944 3.201 ( 5.029 8.578 0.000) 9.944 3.741 ( -2.632 -2.816 0.000) 3.855 3.741 ( 2.632 -2.816 0.000) 3.855 5.039 ( -4.660 1.535 0.000) 4.906 5.039 ( 4.660 1.535 0.000) 4.906 5.208 ( -1.328 3.992 0.000) 4.207 5.208 ( 1.328 3.992 0.000) 4.207 5.754 ( -0.282 -0.338 0.000) 0.440 5.754 ( 0.282 -0.338 0.000) 0.440 6.141 ( -2.002 -0.582 0.000) 2.085 6.141 ( 2.002 -0.582 0.000) 2.085 9.823 ( -19.434 -7.906 0.000) 20.981 9.823 ( 19.434 -7.906 0.000) 20.981 10.742 ( -23.902 -24.758 0.000) 34.413 10.742 ( 23.902 -24.758 0.000) 34.413 13.728 ( -9.617 19.543 0.000) 21.781 13.728 ( 9.617 19.543 0.000) 21.781 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 17.191 17.191 0.000) 24.312 1.628 ( 14.617 14.617 0.000) 20.671 2.071 ( -3.810 -3.810 0.000) 5.388 2.189 ( 6.719 6.719 0.000) 9.502 2.271 ( 15.980 15.980 0.000) 22.600 2.656 ( 14.143 14.143 0.000) 20.001 3.044 ( 10.617 10.617 0.000) 15.015 3.221 ( 8.717 8.717 0.000) 12.328 3.435 ( -4.007 -4.007 0.000) 5.667 3.896 ( 2.935 2.935 0.000) 4.150 4.332 ( 13.826 13.826 0.000) 19.552 4.933 ( 4.465 4.465 0.000) 6.315 5.285 ( -2.020 -2.020 0.000) 2.856 5.384 ( -3.239 -3.239 0.000) 4.581 5.486 ( 0.217 0.217 0.000) 0.307 5.529 ( 2.137 2.137 0.000) 3.023 5.754 ( 2.992 2.992 0.000) 4.231 6.311 ( -2.372 -2.372 0.000) 3.355 8.775 ( -2.913 -2.913 0.000) 4.119 8.999 ( -1.791 -1.791 0.000) 2.533 11.036 ( -18.517 -18.517 0.000) 26.187 11.975 ( -18.696 -18.696 0.000) 26.441 12.652 ( 29.414 29.414 0.000) 41.597 13.855 ( 12.755 12.755 0.000) 18.038 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 20.780 10.787 0.000) 23.413 1.876 ( 10.383 12.331 0.000) 16.121 2.019 ( -0.687 -1.687 0.000) 1.821 2.342 ( 6.758 8.511 0.000) 10.868 2.579 ( 13.358 6.267 0.000) 14.755 3.002 ( 18.211 11.795 0.000) 21.697 3.052 ( -3.278 19.734 0.000) 20.004 3.407 ( 0.668 -5.918 0.000) 5.956 3.510 ( 11.096 -3.949 0.000) 11.778 3.887 ( -1.923 9.300 0.000) 9.497 4.698 ( 19.504 7.256 0.000) 20.810 4.989 ( 1.658 6.499 0.000) 6.707 5.254 ( -1.122 -1.092 0.000) 1.566 5.293 ( -4.794 -1.747 0.000) 5.103 5.478 ( -0.393 -1.402 0.000) 1.456 5.591 ( 3.736 1.990 0.000) 4.232 5.842 ( 5.442 4.419 0.000) 7.010 6.271 ( -1.466 -0.600 0.000) 1.583 8.783 ( 3.928 -6.787 0.000) 7.841 9.061 ( 7.487 -12.427 0.000) 14.508 10.647 ( -18.566 -14.584 0.000) 23.609 11.572 ( -20.606 -25.159 0.000) 32.520 13.222 ( 25.432 29.924 0.000) 39.271 14.085 ( 9.292 14.340 0.000) 17.087 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 4.394 -0.632 0.000) 4.439 2.069 ( 8.152 8.555 0.000) 11.817 2.171 ( 18.588 7.435 0.000) 20.020 2.426 ( 1.603 10.306 0.000) 10.430 2.846 ( 12.741 6.555 0.000) 14.328 2.972 ( -3.994 17.695 0.000) 18.140 3.302 ( 8.542 6.352 0.000) 10.645 3.461 ( 5.092 -6.038 0.000) 7.899 3.593 ( -1.824 0.765 0.000) 1.978 3.854 ( -1.813 5.767 0.000) 6.045 5.015 ( 0.904 5.932 0.000) 6.000 5.061 ( 13.640 4.463 0.000) 14.351 5.224 ( -1.048 1.846 0.000) 2.122 5.230 ( -0.777 2.130 0.000) 2.268 5.505 ( 3.727 -3.533 0.000) 5.135 5.671 ( 3.804 1.672 0.000) 4.156 5.966 ( 6.169 2.968 0.000) 6.846 6.242 ( -1.665 0.828 0.000) 1.860 8.939 ( 11.222 -8.795 0.000) 14.258 9.296 ( 15.034 -22.743 0.000) 27.263 10.284 ( -16.820 -14.572 0.000) 22.254 11.126 ( -22.880 -29.574 0.000) 37.391 13.681 ( 19.070 28.832 0.000) 34.568 14.228 ( 4.440 16.835 0.000) 17.410 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 4.121 1.972 0.000) 4.568 2.178 ( 1.362 5.282 0.000) 5.455 2.458 ( 3.071 11.514 0.000) 11.917 2.517 ( 10.678 5.172 0.000) 11.864 2.932 ( 2.372 14.444 0.000) 14.637 3.074 ( 8.064 6.592 0.000) 10.416 3.366 ( -0.164 6.068 0.000) 6.071 3.507 ( -5.445 6.147 0.000) 8.212 3.574 ( 4.692 -5.289 0.000) 7.070 3.784 ( -4.897 0.719 0.000) 4.950 5.032 ( 1.161 3.628 0.000) 3.810 5.132 ( -2.671 -0.181 0.000) 2.677 5.259 ( 3.662 5.445 0.000) 6.562 5.305 ( 4.322 8.189 0.000) 9.260 5.629 ( 7.120 -3.893 0.000) 8.115 5.734 ( 1.999 0.801 0.000) 2.153 6.076 ( 4.306 1.322 0.000) 4.505 6.198 ( -2.510 1.527 0.000) 2.938 9.231 ( 16.575 -11.637 0.000) 20.252 9.665 ( 20.613 -29.674 0.000) 36.131 9.943 ( -16.707 -15.498 0.000) 22.788 10.636 ( -24.596 -32.080 0.000) 40.423 14.003 ( 12.322 26.699 0.000) 29.405 14.265 ( -0.820 20.170 0.000) 20.187 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( -4.164 4.130 0.000) 5.865 2.135 ( 4.164 4.130 0.000) 5.865 2.550 ( -4.215 9.559 0.000) 10.447 2.550 ( 4.215 9.559 0.000) 10.447 3.083 ( -7.592 6.110 0.000) 9.746 3.083 ( 7.592 6.110 0.000) 9.746 3.396 ( -4.538 9.518 0.000) 10.544 3.396 ( 4.538 9.518 0.000) 10.544 3.673 ( -5.357 -3.366 0.000) 6.327 3.673 ( 5.357 -3.366 0.000) 6.327 5.072 ( -2.668 1.547 0.000) 3.084 5.072 ( 2.668 1.547 0.000) 3.084 5.326 ( -1.842 7.082 0.000) 7.318 5.326 ( 1.842 7.082 0.000) 7.318 5.735 ( -2.459 -1.440 0.000) 2.850 5.735 ( 2.459 -1.440 0.000) 2.850 6.145 ( -2.683 1.234 0.000) 2.953 6.145 ( 2.683 1.234 0.000) 2.953 9.590 ( -17.646 -14.539 0.000) 22.864 9.590 ( 17.646 -14.539 0.000) 22.864 10.130 ( -24.143 -32.488 0.000) 40.477 10.130 ( 24.143 -32.488 0.000) 40.477 14.193 ( -6.258 23.706 0.000) 24.518 14.193 ( 6.258 23.706 0.000) 24.518 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 7.603 7.603 0.000) 10.752 2.075 ( 9.489 9.489 0.000) 13.420 2.076 ( 7.627 7.627 0.000) 10.786 2.561 ( 10.750 10.750 0.000) 15.203 2.727 ( 8.666 8.666 0.000) 12.255 3.261 ( 12.519 12.519 0.000) 17.704 3.336 ( -1.278 -1.278 0.000) 1.807 3.358 ( 4.024 4.024 0.000) 5.690 3.443 ( 2.443 2.443 0.000) 3.455 4.005 ( 2.010 2.010 0.000) 2.843 4.916 ( 12.928 12.928 0.000) 18.283 5.084 ( 2.993 2.993 0.000) 4.232 5.252 ( -1.787 -1.787 0.000) 2.527 5.261 ( 2.101 2.101 0.000) 2.972 5.433 ( -2.486 -2.486 0.000) 3.515 5.648 ( 3.496 3.496 0.000) 4.944 5.944 ( 5.215 5.215 0.000) 7.375 6.268 ( 0.155 0.155 0.000) 0.220 8.657 ( -3.218 -3.218 0.000) 4.551 8.934 ( -1.407 -1.407 0.000) 1.990 10.308 ( -17.854 -17.854 0.000) 25.249 11.041 ( -26.209 -26.209 0.000) 37.065 13.793 ( 24.974 24.974 0.000) 35.318 14.356 ( 11.677 11.677 0.000) 16.514 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 5.341 3.551 0.000) 6.414 2.211 ( 5.534 5.452 0.000) 7.768 2.366 ( 15.897 11.239 0.000) 19.468 2.691 ( 2.193 14.853 0.000) 15.014 2.971 ( 13.954 5.282 0.000) 14.920 3.280 ( -5.356 11.136 0.000) 12.357 3.342 ( 1.851 -3.213 0.000) 3.708 3.474 ( 7.168 7.225 0.000) 10.177 3.546 ( 2.359 -3.941 0.000) 4.593 3.982 ( -3.948 4.884 0.000) 6.280 5.114 ( -0.115 4.098 0.000) 4.099 5.132 ( 4.939 2.915 0.000) 5.735 5.255 ( 2.893 0.901 0.000) 3.030 5.362 ( 8.665 10.211 0.000) 13.393 5.415 ( 1.669 -4.845 0.000) 5.124 5.724 ( 3.484 3.661 0.000) 5.054 6.047 ( 4.583 4.468 0.000) 6.400 6.267 ( -0.555 1.379 0.000) 1.487 8.694 ( 6.892 -13.049 0.000) 14.757 8.971 ( 4.933 -9.378 0.000) 10.597 9.933 ( -18.214 -19.135 0.000) 26.418 10.501 ( -26.208 -30.347 0.000) 40.098 14.233 ( 17.642 24.044 0.000) 29.822 14.555 ( 7.499 14.559 0.000) 16.376 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 6.480 5.459 0.000) 8.473 2.286 ( 1.113 4.842 0.000) 4.969 2.650 ( 10.008 7.933 0.000) 12.771 2.710 ( 0.865 13.128 0.000) 13.156 3.196 ( -1.744 10.031 0.000) 10.182 3.207 ( 6.377 6.018 0.000) 8.768 3.430 ( 8.033 -2.687 0.000) 8.470 3.545 ( 0.307 4.661 0.000) 4.671 3.550 ( -1.077 -1.141 0.000) 1.569 3.852 ( -8.421 4.719 0.000) 9.653 5.103 ( -0.371 3.573 0.000) 3.592 5.141 ( -1.652 1.471 0.000) 2.212 5.353 ( 5.613 2.661 0.000) 6.212 5.455 ( 1.729 0.770 0.000) 1.893 5.586 ( 10.058 5.158 0.000) 11.303 5.773 ( 0.803 3.789 0.000) 3.873 6.129 ( 3.399 3.384 0.000) 4.796 6.240 ( -2.009 2.259 0.000) 3.023 8.921 ( 14.324 -18.645 0.000) 23.512 9.142 ( 12.034 -19.391 0.000) 22.821 9.570 ( -16.928 -20.275 0.000) 26.412 9.969 ( -25.355 -31.707 0.000) 40.599 14.517 ( 10.084 22.511 0.000) 24.666 14.659 ( 2.511 17.592 0.000) 17.770 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( -4.672 6.001 0.000) 7.605 2.245 ( 4.672 6.001 0.000) 7.605 2.737 ( -0.521 9.238 0.000) 9.253 2.737 ( 0.521 9.238 0.000) 9.253 3.223 ( -2.752 6.107 0.000) 6.699 3.223 ( 2.752 6.107 0.000) 6.699 3.535 ( -0.132 2.095 0.000) 2.099 3.535 ( 0.132 2.095 0.000) 2.099 3.647 ( -11.160 2.674 0.000) 11.476 3.647 ( 11.160 2.674 0.000) 11.476 5.110 ( -1.077 2.421 0.000) 2.650 5.110 ( 1.077 2.421 0.000) 2.650 5.447 ( -2.757 2.416 0.000) 3.666 5.447 ( 2.757 2.416 0.000) 3.666 5.738 ( -4.480 3.872 0.000) 5.921 5.738 ( 4.480 3.872 0.000) 5.921 6.190 ( -2.713 2.808 0.000) 3.905 6.190 ( 2.713 2.808 0.000) 3.905 9.237 ( -15.717 -19.566 0.000) 25.097 9.237 ( 15.717 -19.566 0.000) 25.097 9.483 ( -20.991 -28.889 0.000) 35.710 9.483 ( 20.991 -28.889 0.000) 35.710 14.653 ( -3.289 20.343 0.000) 20.607 14.653 ( 3.289 20.343 0.000) 20.607 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 6.739 6.739 0.000) 9.531 2.305 ( 3.983 3.983 0.000) 5.633 2.614 ( 12.309 12.309 0.000) 17.407 2.999 ( 9.740 9.740 0.000) 13.774 3.057 ( 7.454 7.454 0.000) 10.542 3.297 ( -0.800 -0.800 0.000) 1.132 3.381 ( -2.161 -2.161 0.000) 3.056 3.499 ( 1.155 1.155 0.000) 1.633 3.601 ( 4.300 4.300 0.000) 6.080 4.017 ( -1.749 -1.749 0.000) 2.474 5.189 ( 2.227 2.227 0.000) 3.150 5.204 ( 3.093 3.093 0.000) 4.374 5.271 ( 2.004 2.004 0.000) 2.835 5.331 ( -1.928 -1.928 0.000) 2.727 5.594 ( 11.229 11.229 0.000) 15.880 5.816 ( 4.809 4.809 0.000) 6.801 6.133 ( 3.712 3.712 0.000) 5.250 6.287 ( 0.371 0.371 0.000) 0.525 8.511 ( -3.526 -3.526 0.000) 4.986 8.845 ( -3.472 -3.472 0.000) 4.911 9.523 ( -19.962 -19.962 0.000) 28.231 9.899 ( -27.981 -27.981 0.000) 39.571 14.652 ( 16.533 16.533 0.000) 23.381 14.813 ( 10.331 10.331 0.000) 14.610 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 6.838 6.832 0.000) 9.667 2.370 ( 1.906 3.446 0.000) 3.938 2.840 ( 8.687 10.231 0.000) 13.422 3.001 ( -2.336 14.833 0.000) 15.015 3.290 ( 0.640 0.749 0.000) 0.985 3.304 ( -3.192 0.214 0.000) 3.199 3.364 ( 14.123 -1.819 0.000) 14.240 3.533 ( 1.382 0.724 0.000) 1.560 3.644 ( 0.492 3.721 0.000) 3.754 3.914 ( -7.899 0.423 0.000) 7.910 5.189 ( -0.909 4.715 0.000) 4.802 5.203 ( -1.684 4.380 0.000) 4.692 5.357 ( 4.731 -1.553 0.000) 4.979 5.375 ( 3.926 -4.790 0.000) 6.193 5.793 ( 7.596 10.926 0.000) 13.307 5.895 ( 2.328 7.238 0.000) 7.603 6.197 ( 2.570 2.918 0.000) 3.889 6.278 ( -1.207 1.212 0.000) 1.711 8.561 ( 8.151 -13.774 0.000) 16.005 8.833 ( 2.697 -11.987 0.000) 12.287 9.140 ( -16.963 -20.546 0.000) 26.644 9.364 ( -23.543 -26.741 0.000) 35.628 14.910 ( 8.638 15.504 0.000) 17.748 14.972 ( 4.985 12.615 0.000) 13.564 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -3.015 5.088 0.000) 5.914 2.362 ( 3.015 5.088 0.000) 5.914 2.952 ( -2.824 11.735 0.000) 12.070 2.952 ( 2.824 11.735 0.000) 12.070 3.282 ( -0.578 -0.556 0.000) 0.802 3.282 ( 0.578 -0.556 0.000) 0.802 3.549 ( -1.137 0.996 0.000) 1.511 3.549 ( 1.137 0.996 0.000) 1.511 3.719 ( -9.434 2.248 0.000) 9.698 3.719 ( 9.434 2.248 0.000) 9.698 5.180 ( -0.291 4.358 0.000) 4.368 5.180 ( 0.291 4.358 0.000) 4.368 5.417 ( -0.489 -3.470 0.000) 3.504 5.417 ( 0.489 -3.470 0.000) 3.504 5.896 ( -2.429 9.441 0.000) 9.749 5.896 ( 2.429 9.441 0.000) 9.749 6.243 ( -2.028 2.079 0.000) 2.904 6.243 ( 2.028 2.079 0.000) 2.904 8.815 ( -15.118 -19.604 0.000) 24.756 8.815 ( 15.118 -19.604 0.000) 24.756 8.980 ( -12.557 -20.408 0.000) 23.961 8.980 ( 12.557 -20.408 0.000) 23.961 15.011 ( -1.350 14.289 0.000) 14.352 15.011 ( 1.350 14.289 0.000) 14.352 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 5.119 5.119 0.000) 7.240 2.430 ( 2.258 2.258 0.000) 3.193 3.052 ( 9.744 9.744 0.000) 13.780 3.214 ( -0.511 -0.511 0.000) 0.722 3.257 ( -3.010 -3.010 0.000) 4.257 3.316 ( 4.689 4.689 0.000) 6.631 3.367 ( 5.105 5.105 0.000) 7.220 3.566 ( 1.661 1.661 0.000) 2.348 3.689 ( 0.868 0.868 0.000) 1.227 3.858 ( -5.672 -5.672 0.000) 8.022 5.265 ( 1.373 1.373 0.000) 1.941 5.292 ( -0.131 -0.131 0.000) 0.185 5.306 ( 1.875 1.875 0.000) 2.652 5.336 ( 0.766 0.766 0.000) 1.083 5.983 ( 7.000 7.000 0.000) 9.899 6.026 ( 4.686 4.686 0.000) 6.627 6.244 ( 1.708 1.708 0.000) 2.416 6.287 ( -0.298 -0.298 0.000) 0.422 8.404 ( -1.180 -1.180 0.000) 1.669 8.646 ( -5.631 -5.631 0.000) 7.963 8.770 ( -14.873 -14.873 0.000) 21.033 8.882 ( -19.532 -19.532 0.000) 27.623 15.150 ( 7.836 7.836 0.000) 11.081 15.170 ( 6.489 6.489 0.000) 9.176 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -0.997 3.121 0.000) 3.276 2.448 ( 0.997 3.121 0.000) 3.276 3.182 ( -1.662 6.339 0.000) 6.554 3.182 ( 1.662 6.339 0.000) 6.554 3.260 ( -4.637 3.239 0.000) 5.656 3.260 ( 4.637 3.239 0.000) 5.656 3.556 ( -5.031 -1.389 0.000) 5.220 3.556 ( 5.031 -1.389 0.000) 5.220 3.724 ( -4.768 -1.198 0.000) 4.916 3.724 ( 4.768 -1.198 0.000) 4.916 5.268 ( -0.256 3.321 0.000) 3.331 5.268 ( 0.256 3.321 0.000) 3.331 5.355 ( -0.504 -1.883 0.000) 1.950 5.355 ( 0.504 -1.883 0.000) 1.950 6.067 ( -1.026 6.289 0.000) 6.372 6.067 ( 1.026 6.289 0.000) 6.372 6.271 ( -1.070 0.718 0.000) 1.288 6.271 ( 1.070 0.718 0.000) 1.288 8.507 ( -10.432 -9.364 0.000) 14.019 8.507 ( 10.432 -9.364 0.000) 14.019 8.628 ( -4.615 -13.560 0.000) 14.323 8.628 ( 4.615 -13.560 0.000) 14.323 15.234 ( -0.389 7.285 0.000) 7.296 15.234 ( 0.389 7.285 0.000) 7.296 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.415 ( -0.000 -0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.278 ( 0.000 0.000 0.000) 0.000 6.278 ( 0.000 0.000 0.000) 0.000 8.442 ( 0.000 0.000 0.000) 0.000 8.442 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 15.309 ( 0.000 0.000 0.000) 0.000 15.309 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 0.000 22.238) 22.238 0.429 ( 0.000 0.000 22.238) 22.238 0.694 ( 0.000 0.000 36.803) 36.803 1.825 ( 0.000 0.000 -11.496) 11.496 1.825 ( 0.000 0.000 -11.496) 11.496 2.450 ( 0.000 0.000 8.335) 8.335 2.450 ( -0.000 0.000 8.335) 8.335 2.926 ( 0.000 0.000 -14.954) 14.954 3.669 ( 0.000 0.000 -1.562) 1.562 3.669 ( 0.000 0.000 -1.562) 1.562 3.872 ( 0.000 0.000 0.412) 0.412 4.550 ( 0.000 0.000 0.305) 0.305 4.550 ( 0.000 0.000 0.305) 0.305 5.413 ( 0.000 0.000 0.236) 0.236 5.413 ( 0.000 0.000 0.236) 0.236 5.436 ( -0.000 0.000 4.611) 4.611 5.790 ( -0.000 0.000 -1.538) 1.538 7.020 ( 0.000 0.000 -0.041) 0.041 8.978 ( 0.000 0.000 -0.963) 0.963 9.095 ( 0.000 0.000 1.607) 1.607 9.095 ( -0.000 0.000 1.607) 1.607 12.745 ( 0.000 0.000 -0.000) 0.000 12.745 ( 0.000 0.000 -0.000) 0.000 15.664 ( -0.000 0.000 -0.002) 0.002 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 13.464 0.000 15.434) 20.482 0.693 ( 20.056 0.000 13.779) 24.333 1.210 ( 38.188 0.000 18.276) 42.336 1.877 ( 5.032 0.000 -11.415) 12.475 1.949 ( 6.954 0.000 -14.729) 16.288 2.396 ( -5.043 0.000 3.077) 5.908 2.462 ( 1.058 0.000 8.122) 8.191 2.836 ( 12.966 0.000 5.830) 14.216 3.652 ( -1.592 0.000 -1.370) 2.100 3.813 ( 8.868 0.000 -1.883) 9.065 3.835 ( 2.018 0.000 -0.469) 2.072 4.566 ( 1.542 0.000 0.255) 1.563 5.108 ( 19.966 0.000 -23.838) 31.095 5.362 ( -2.515 0.000 -2.424) 3.493 5.401 ( -1.086 0.000 0.220) 1.108 5.507 ( 3.715 0.000 3.769) 5.292 5.699 ( -5.030 0.000 -1.862) 5.363 6.682 ( -13.462 0.000 11.053) 17.418 8.948 ( -2.529 0.000 -0.470) 2.572 9.163 ( 6.560 0.000 1.343) 6.696 10.397 ( 64.882 0.000 -32.448) 72.543 12.622 ( -20.708 0.000 8.987) 22.574 12.689 ( -5.429 0.000 0.013) 5.429 13.909 ( -62.475 0.000 58.308) 85.457 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 21.592 0.000 5.249) 22.220 1.119 ( 20.100 0.000 8.085) 21.665 1.982 ( 25.112 0.000 3.052) 25.296 2.027 ( 9.231 0.000 -10.894) 14.279 2.043 ( 10.478 0.000 -11.016) 15.203 2.385 ( 4.772 0.000 4.113) 6.300 2.491 ( 1.689 0.000 7.529) 7.716 3.246 ( 22.330 0.000 3.197) 22.558 3.603 ( -3.169 0.000 -0.885) 3.290 3.764 ( -3.365 0.000 -0.913) 3.487 4.174 ( 19.625 0.000 -0.905) 19.646 4.613 ( 3.017 0.000 0.143) 3.021 5.304 ( -0.990 0.000 -6.319) 6.396 5.368 ( -2.191 0.000 0.176) 2.198 5.386 ( 8.406 0.000 -10.026) 13.084 5.545 ( -0.435 0.000 5.077) 5.096 5.658 ( 1.362 0.000 -2.317) 2.688 6.472 ( -8.242 0.000 6.633) 10.580 8.900 ( -1.364 0.000 0.620) 1.498 9.361 ( 12.626 0.000 0.678) 12.644 11.342 ( 22.240 0.000 -7.385) 23.434 11.950 ( -22.363 0.000 14.504) 26.654 12.524 ( -10.586 0.000 0.025) 10.586 13.519 ( 2.798 0.000 8.424) 8.877 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 25.747 0.000 -0.839) 25.761 1.496 ( 16.465 0.000 4.651) 17.109 2.006 ( -1.124 0.000 -12.087) 12.140 2.234 ( 9.930 0.000 -9.116) 13.480 2.380 ( 3.921 0.000 6.697) 7.761 2.534 ( 3.018 0.000 6.266) 6.955 2.744 ( 25.403 0.000 0.694) 25.413 3.522 ( -4.711 0.000 -0.327) 4.723 3.637 ( 13.767 0.000 0.607) 13.780 3.705 ( -1.652 0.000 0.051) 1.653 4.583 ( 19.193 0.000 -1.308) 19.237 4.688 ( 4.312 0.000 0.039) 4.312 5.282 ( -0.717 0.000 -3.696) 3.765 5.311 ( -3.301 0.000 0.117) 3.303 5.513 ( -1.490 0.000 3.603) 3.899 5.538 ( 5.976 0.000 -2.149) 6.351 5.750 ( 7.303 0.000 -0.519) 7.322 6.333 ( -5.321 0.000 2.703) 5.968 8.926 ( 4.714 0.000 1.210) 4.867 9.675 ( 17.683 0.000 -0.080) 17.683 11.039 ( -25.422 0.000 6.718) 26.295 12.258 ( -15.207 0.000 -0.024) 15.207 12.274 ( 28.584 0.000 -3.404) 28.786 13.633 ( 5.752 0.000 -1.048) 5.846 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 13.093 0.000 2.078) 13.257 1.960 ( 16.937 0.000 -6.482) 18.135 2.021 ( 10.525 0.000 -5.004) 11.654 2.367 ( 1.908 0.000 -3.479) 3.968 2.388 ( -2.426 0.000 9.376) 9.685 2.657 ( 9.346 0.000 1.485) 9.463 3.130 ( 10.401 0.000 -5.058) 11.566 3.410 ( -6.234 0.000 0.051) 6.234 3.691 ( 1.194 0.000 -0.400) 1.260 3.814 ( 3.190 0.000 0.199) 3.196 4.788 ( 5.273 0.000 -0.016) 5.273 4.915 ( 12.190 0.000 -2.184) 12.384 5.233 ( -4.348 0.000 0.060) 4.348 5.276 ( 0.152 0.000 7.178) 7.180 5.536 ( 4.556 0.000 -2.133) 5.031 5.638 ( 3.982 0.000 -0.458) 4.008 5.927 ( 8.847 0.000 -0.073) 8.847 6.246 ( -3.404 0.000 0.746) 3.485 9.112 ( 13.329 0.000 0.265) 13.331 10.078 ( 21.275 0.000 -0.629) 21.284 10.594 ( -18.426 0.000 -0.522) 18.433 11.905 ( -19.034 0.000 -0.184) 19.035 12.810 ( 22.966 0.000 -1.019) 22.988 13.708 ( 0.947 0.000 -2.461) 2.637 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 10.303 0.000 0.535) 10.317 2.049 ( 4.175 0.000 -0.721) 4.236 2.288 ( -5.513 0.000 8.093) 9.792 2.338 ( -3.897 0.000 -0.636) 3.949 2.517 ( 23.195 0.000 -5.763) 23.901 2.875 ( 10.932 0.000 -0.594) 10.948 3.170 ( -5.479 0.000 -7.468) 9.262 3.265 ( -7.822 0.000 0.055) 7.822 3.727 ( 1.691 0.000 -1.522) 2.275 3.813 ( -2.125 0.000 -0.063) 2.126 4.902 ( 5.764 0.000 -0.027) 5.764 5.101 ( 7.100 0.000 1.200) 7.201 5.134 ( -5.207 0.000 0.015) 5.207 5.275 ( -0.886 0.000 8.820) 8.865 5.668 ( 6.207 0.000 -3.326) 7.042 5.707 ( 2.689 0.000 -1.035) 2.881 6.079 ( 5.452 0.000 -0.179) 5.455 6.187 ( -2.308 0.000 0.249) 2.321 9.456 ( 19.308 0.000 -2.069) 19.418 10.239 ( -17.121 0.000 -3.906) 17.561 10.537 ( 23.141 0.000 -0.826) 23.156 11.483 ( -21.810 0.000 -0.446) 21.814 13.215 ( 16.560 0.000 -0.138) 16.561 13.664 ( -5.244 0.000 -1.629) 5.491 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -6.256 0.000 5.141) 8.098 2.159 ( 6.256 0.000 5.141) 8.098 2.221 ( -7.403 0.000 -0.133) 7.404 2.221 ( 7.403 0.000 -0.133) 7.404 2.937 ( -16.628 0.000 -7.734) 18.339 2.937 ( 16.628 0.000 -7.734) 18.339 3.087 ( -9.529 0.000 -0.318) 9.534 3.087 ( 9.529 0.000 -0.318) 9.534 3.763 ( -2.175 0.000 -0.836) 2.330 3.763 ( 2.175 0.000 -0.836) 2.330 5.021 ( -5.724 0.000 -0.014) 5.724 5.021 ( 5.724 0.000 -0.014) 5.724 5.222 ( -4.384 0.000 5.347) 6.915 5.222 ( 4.384 0.000 5.347) 6.915 5.736 ( -0.415 0.000 -2.078) 2.119 5.736 ( 0.415 0.000 -2.078) 2.119 6.149 ( -1.858 0.000 -0.106) 1.861 6.149 ( 1.858 0.000 -0.106) 1.861 9.864 ( -19.503 0.000 -4.079) 19.925 9.864 ( 19.503 0.000 -4.079) 19.925 11.017 ( -23.263 0.000 -0.714) 23.274 11.017 ( 23.263 0.000 -0.714) 23.274 13.496 ( -10.931 0.000 -0.480) 10.942 13.496 ( 10.931 0.000 -0.480) 10.942 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 11.290 11.290 8.905) 18.282 0.975 ( 18.027 18.027 7.968) 26.710 1.480 ( 24.826 24.826 15.630) 38.431 1.906 ( 3.682 3.682 -9.323) 10.679 2.002 ( 2.557 2.557 -15.922) 16.328 2.355 ( 1.485 1.485 3.847) 4.383 2.654 ( 9.071 9.071 6.276) 14.282 2.860 ( 7.975 7.975 4.826) 12.267 3.679 ( -6.518 -6.518 0.632) 9.239 3.754 ( 3.409 3.409 -1.139) 4.954 3.855 ( 8.351 8.351 -0.544) 11.822 4.715 ( 5.908 5.908 0.083) 8.356 5.224 ( 9.113 9.113 -20.314) 24.057 5.353 ( -0.940 -0.940 -4.315) 4.515 5.371 ( -1.904 -1.904 -0.066) 2.693 5.547 ( 2.456 2.456 3.942) 5.254 5.662 ( -2.567 -2.567 -2.423) 4.364 6.588 ( -7.141 -7.141 9.516) 13.876 8.921 ( -2.323 -2.323 -0.007) 3.285 9.067 ( -1.402 -1.402 1.813) 2.687 10.991 ( 39.377 39.377 -23.180) 60.320 12.418 ( -25.212 -25.212 21.899) 41.843 12.550 ( -9.514 -9.514 -0.358) 13.460 13.616 ( -9.812 -9.812 28.725) 31.901 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 20.598 7.236 1.918) 21.916 1.330 ( 16.390 16.217 5.986) 23.821 1.980 ( 2.772 -1.518 -10.870) 11.320 2.032 ( 9.461 2.213 -8.063) 12.626 2.101 ( 23.143 6.987 3.868) 24.483 2.479 ( 10.305 9.103 4.821) 14.570 2.707 ( -0.107 17.936 4.753) 18.555 3.228 ( 21.579 -1.529 2.712) 21.803 3.596 ( -2.248 -9.813 0.152) 10.068 3.731 ( -2.913 9.622 -0.171) 10.055 4.185 ( 19.743 1.806 -0.627) 19.836 4.779 ( 1.692 10.760 -0.121) 10.893 5.307 ( -1.417 0.055 -5.335) 5.520 5.337 ( -1.564 -2.287 -1.107) 2.984 5.422 ( 7.724 3.567 -8.945) 12.345 5.556 ( -1.928 0.077 4.871) 5.239 5.651 ( 2.429 0.049 -2.756) 3.674 6.438 ( -6.875 -3.036 5.995) 9.614 8.876 ( -1.301 -2.140 1.220) 2.786 9.160 ( 9.487 -13.482 1.067) 16.520 11.448 ( -13.538 -3.300 8.049) 16.092 12.046 ( 13.662 17.221 -0.816) 21.997 12.332 ( -12.256 -15.798 -0.205) 19.996 13.637 ( 6.950 9.958 4.696) 13.019 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 24.659 4.778 -2.068) 25.202 1.643 ( 14.021 11.780 4.130) 18.773 1.962 ( -0.850 -2.825 -10.773) 11.170 2.234 ( 9.514 1.268 -4.165) 10.463 2.469 ( 9.379 5.992 2.323) 11.370 2.698 ( -0.202 15.048 4.465) 15.697 2.829 ( 21.186 8.119 2.171) 22.792 3.559 ( 0.082 -4.273 -0.374) 4.290 3.589 ( 6.369 -3.964 1.337) 7.620 3.684 ( 2.456 6.826 0.206) 7.257 4.600 ( 19.574 1.930 -1.126) 19.701 4.816 ( 2.274 9.712 -0.027) 9.974 5.278 ( -1.474 -1.138 -1.654) 2.491 5.299 ( -1.957 -0.246 -1.392) 2.414 5.505 ( -1.540 -1.100 2.314) 2.990 5.559 ( 4.847 1.943 -0.884) 5.296 5.754 ( 7.323 0.654 -1.718) 7.550 6.320 ( -4.548 -1.067 2.645) 5.368 8.900 ( 4.336 -2.516 1.512) 5.236 9.428 ( 16.044 -19.655 0.392) 25.375 10.944 ( -24.517 -9.248 5.721) 26.821 12.034 ( -16.391 -19.263 -0.589) 25.300 12.582 ( 27.551 26.013 -3.712) 38.073 13.790 ( 6.674 13.040 -0.581) 14.661 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 11.756 8.241 1.609) 14.447 1.969 ( 3.128 -2.387 -4.937) 6.313 1.997 ( 22.752 3.241 -4.866) 23.492 2.362 ( 2.223 2.178 4.474) 5.450 2.579 ( 0.798 13.428 -0.959) 13.486 2.746 ( 7.131 8.243 2.531) 11.190 3.165 ( 9.174 3.749 -3.987) 10.682 3.495 ( -5.463 6.094 0.173) 8.186 3.616 ( 2.238 -5.142 0.788) 5.663 3.802 ( 2.804 -0.689 -0.319) 2.905 4.874 ( 3.384 6.991 -0.035) 7.767 4.943 ( 12.665 2.791 -2.213) 13.156 5.223 ( -3.670 -0.783 -0.121) 3.754 5.285 ( 0.528 0.754 7.032) 7.092 5.525 ( 4.334 -1.147 -2.200) 4.993 5.644 ( 3.643 0.661 -0.453) 3.730 5.925 ( 8.406 0.047 -0.695) 8.435 6.245 ( -3.042 0.059 0.913) 3.176 9.072 ( 12.446 -3.837 0.422) 13.031 9.805 ( 20.338 -23.010 -0.104) 30.710 10.510 ( -18.265 -8.005 -0.700) 19.955 11.658 ( -20.080 -21.666 -0.782) 29.550 13.092 ( 21.700 24.106 -1.560) 32.472 13.882 ( 1.940 14.844 -1.402) 15.035 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 4.433 -0.179 0.002) 4.436 2.103 ( 7.262 4.337 1.340) 8.564 2.303 ( 0.534 4.703 3.235) 5.733 2.431 ( 3.272 4.565 1.986) 5.958 2.616 ( 11.608 10.561 -4.724) 16.389 2.941 ( 9.615 5.602 -0.571) 11.143 3.200 ( -4.323 3.682 -6.477) 8.614 3.363 ( -7.334 7.992 0.756) 10.874 3.676 ( 2.796 -4.385 -1.002) 5.296 3.794 ( -2.536 -1.614 -0.445) 3.039 4.949 ( 3.981 3.905 -0.134) 5.578 5.131 ( 1.297 1.198 0.451) 1.822 5.142 ( 1.327 2.416 0.298) 2.772 5.297 ( -0.176 2.208 7.970) 8.272 5.656 ( 6.497 -1.289 -3.049) 7.291 5.709 ( 2.525 0.293 -1.235) 2.826 6.070 ( 5.289 -0.653 -0.290) 5.337 6.188 ( -2.510 0.300 0.462) 2.569 9.396 ( 18.313 -5.784 -1.765) 19.286 10.156 ( -17.037 -8.002 -3.505) 19.146 10.252 ( 22.861 -24.664 -0.445) 33.632 11.216 ( -22.739 -23.544 -0.870) 32.744 13.471 ( 15.283 22.015 -0.532) 26.805 13.863 ( -3.880 17.080 -0.885) 17.538 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( -4.036 -0.113 3.605) 5.412 2.127 ( 4.036 -0.113 3.605) 5.412 2.358 ( -5.644 9.772 1.537) 11.389 2.358 ( 5.644 9.772 1.537) 11.389 2.942 ( -13.164 1.793 -6.644) 14.854 2.942 ( 13.164 1.793 -6.644) 14.854 3.196 ( -7.895 8.903 -0.443) 11.908 3.196 ( 7.895 8.903 -0.443) 11.908 3.732 ( -2.962 -2.797 -0.830) 4.157 3.732 ( 2.962 -2.797 -0.830) 4.157 5.039 ( -4.689 1.527 -0.043) 4.931 5.039 ( 4.689 1.527 -0.043) 4.931 5.255 ( -4.033 3.204 4.567) 6.884 5.255 ( 4.033 3.204 4.567) 6.884 5.734 ( -0.792 -0.367 -2.120) 2.293 5.734 ( 0.792 -0.367 -2.120) 2.293 6.142 ( -2.247 -0.397 0.086) 2.283 6.142 ( 2.247 -0.397 0.086) 2.283 9.787 ( -18.918 -7.406 -3.570) 20.627 9.787 ( 18.918 -7.406 -3.570) 20.627 10.735 ( -23.773 -24.756 -0.729) 34.330 10.735 ( 23.773 -24.756 -0.729) 34.330 13.725 ( -9.500 19.641 -0.364) 21.821 13.725 ( 9.500 19.641 -0.364) 21.821 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 16.325 16.325 -1.296) 23.124 1.658 ( 14.094 14.094 3.144) 20.178 1.939 ( -1.810 -1.810 -11.853) 12.126 2.130 ( 7.575 7.575 -5.752) 12.159 2.336 ( 14.142 14.142 5.137) 20.649 2.720 ( 13.833 13.833 5.826) 20.412 3.077 ( 9.937 9.937 3.147) 14.401 3.236 ( 8.306 8.306 1.450) 11.835 3.448 ( -4.039 -4.039 1.121) 5.820 3.896 ( 3.219 3.219 -0.056) 4.552 4.328 ( 13.804 13.804 -0.309) 19.525 4.938 ( 4.636 4.636 0.502) 6.576 5.279 ( -2.151 -2.151 -0.643) 3.109 5.317 ( -0.239 -0.239 -5.120) 5.131 5.499 ( 0.476 0.476 -1.118) 1.305 5.542 ( 1.628 1.628 0.534) 2.363 5.685 ( 3.411 3.411 -3.837) 6.163 6.364 ( -3.745 -3.745 4.334) 6.844 8.823 ( -2.339 -2.339 3.748) 4.999 8.985 ( -2.240 -2.240 -0.463) 3.201 11.132 ( -21.812 -21.812 9.431) 32.257 11.966 ( -18.787 -18.787 -0.925) 26.585 12.596 ( 30.138 30.138 -5.553) 42.981 13.870 ( 11.664 11.664 1.248) 16.543 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 20.552 10.853 -2.820) 23.412 1.899 ( 9.599 11.158 1.757) 14.823 1.929 ( 1.719 0.572 -7.733) 7.943 2.325 ( 10.001 7.820 -2.623) 12.963 2.603 ( 11.046 7.351 2.535) 13.508 3.017 ( 10.565 12.593 1.958) 16.554 3.094 ( 1.741 17.749 3.462) 18.167 3.411 ( 0.374 -5.764 0.461) 5.795 3.527 ( 11.391 -3.743 1.636) 12.101 3.889 ( -2.141 9.554 0.216) 9.794 4.688 ( 18.824 7.421 -0.848) 20.251 4.996 ( 1.686 6.884 0.605) 7.113 5.245 ( -1.201 -1.234 -0.828) 1.911 5.300 ( -1.250 -0.409 -0.047) 1.316 5.466 ( -1.156 -2.426 -0.272) 2.701 5.603 ( 2.742 1.989 0.823) 3.486 5.797 ( 7.037 3.922 -4.055) 9.019 6.299 ( -2.461 -0.730 2.453) 3.551 8.821 ( 2.797 -5.597 3.331) 7.089 9.052 ( 8.068 -13.413 -0.504) 15.660 10.676 ( -21.274 -16.146 2.866) 26.860 11.562 ( -20.660 -25.202 -1.022) 32.604 13.184 ( 26.267 30.094 -3.654) 40.111 14.088 ( 9.111 14.748 0.250) 17.337 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 5.773 0.509 -2.590) 6.348 2.082 ( 7.775 8.096 1.193) 11.288 2.121 ( 19.573 8.811 -4.302) 21.892 2.475 ( 3.851 8.919 3.738) 10.409 2.810 ( 8.846 8.444 -2.482) 12.479 3.006 ( -1.675 15.652 2.610) 15.956 3.285 ( 6.378 7.412 -1.687) 9.923 3.452 ( 3.647 -5.768 -0.515) 6.843 3.631 ( -0.439 0.342 3.280) 3.327 3.845 ( -2.297 6.348 -0.879) 6.807 5.012 ( 4.056 5.648 -0.354) 6.962 5.037 ( 9.396 6.020 -1.391) 11.245 5.214 ( -2.011 0.565 -0.635) 2.183 5.306 ( 2.708 1.266 6.101) 6.794 5.485 ( 3.543 -2.866 -1.816) 4.906 5.663 ( 3.091 1.264 -0.889) 3.456 5.947 ( 7.048 2.552 -1.792) 7.707 6.256 ( -2.030 1.077 1.314) 2.647 8.952 ( 9.991 -8.268 1.128) 13.017 9.297 ( 15.282 -22.929 0.139) 27.555 10.274 ( -18.033 -14.674 -1.023) 23.272 11.114 ( -22.942 -29.527 -1.144) 37.410 13.659 ( 19.703 28.630 -2.214) 34.825 14.230 ( 4.500 17.563 0.239) 18.132 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 5.815 2.614 1.147) 6.478 2.197 ( 2.374 4.807 1.619) 5.601 2.467 ( 8.806 9.288 -0.154) 12.800 2.537 ( 5.633 7.281 3.084) 9.708 2.887 ( 2.125 13.634 -3.901) 14.339 3.080 ( 5.519 7.884 0.028) 9.624 3.324 ( -0.222 7.644 -3.747) 8.516 3.509 ( -1.091 2.121 0.116) 2.388 3.594 ( -0.031 -1.120 1.728) 2.060 3.771 ( -4.872 0.664 -1.318) 5.091 5.032 ( 1.188 3.768 -0.031) 3.951 5.135 ( -2.582 0.096 0.258) 2.597 5.245 ( 6.308 6.415 -0.274) 9.001 5.368 ( 1.639 4.749 5.116) 7.170 5.610 ( 7.229 -3.123 -1.871) 8.094 5.718 ( 1.813 0.677 -1.721) 2.590 6.071 ( 4.832 1.261 -0.458) 5.015 6.208 ( -2.657 1.754 0.906) 3.310 9.221 ( 15.664 -11.237 -1.013) 19.304 9.666 ( 20.414 -29.374 0.126) 35.771 9.919 ( -16.960 -14.830 -2.428) 22.659 10.624 ( -24.449 -31.970 -1.060) 40.261 13.993 ( 12.858 26.521 -1.046) 29.493 14.268 ( -0.894 20.669 0.263) 20.690 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( -4.506 3.683 3.020) 6.557 2.166 ( 4.506 3.683 3.020) 6.557 2.567 ( -3.558 9.784 1.913) 10.585 2.567 ( 3.558 9.784 1.913) 10.585 3.035 ( -8.861 7.136 -4.853) 12.369 3.035 ( 8.861 7.136 -4.853) 12.369 3.399 ( -6.850 9.783 0.277) 11.946 3.399 ( 6.850 9.783 0.277) 11.946 3.663 ( -5.062 -3.384 -0.915) 6.157 3.663 ( 5.062 -3.384 -0.915) 6.157 5.073 ( -2.746 1.726 0.093) 3.244 5.073 ( 2.746 1.726 0.093) 3.244 5.351 ( -3.305 5.765 2.433) 7.077 5.351 ( 3.305 5.765 2.433) 7.077 5.717 ( -2.499 -1.121 -1.858) 3.310 5.717 ( 2.499 -1.121 -1.858) 3.310 6.149 ( -3.077 1.382 0.450) 3.403 6.149 ( 3.077 1.382 0.450) 3.403 9.566 ( -17.306 -13.805 -2.308) 22.258 9.566 ( 17.306 -13.805 -2.308) 22.258 10.124 ( -23.755 -32.248 -0.496) 40.055 10.124 ( 23.755 -32.248 -0.496) 40.055 14.191 ( -6.601 23.811 -0.152) 24.710 14.191 ( 6.601 23.811 -0.152) 24.710 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 7.938 7.938 -2.881) 11.589 2.026 ( 11.407 11.407 -4.610) 16.777 2.091 ( 7.356 7.356 1.458) 10.505 2.536 ( 11.368 11.368 -2.528) 16.275 2.767 ( 8.364 8.364 3.639) 12.375 3.254 ( 9.824 9.824 -0.309) 13.896 3.329 ( -0.490 -0.490 0.035) 0.694 3.389 ( 2.917 2.917 2.321) 4.733 3.478 ( 3.884 3.884 2.993) 6.255 4.010 ( 2.023 2.023 0.587) 2.921 4.907 ( 12.821 12.821 -0.828) 18.151 5.097 ( 3.207 3.207 1.325) 4.724 5.250 ( 1.979 1.979 -1.111) 3.012 5.273 ( -1.510 -1.510 2.095) 2.992 5.419 ( -1.951 -1.951 -1.341) 3.068 5.646 ( 2.633 2.633 -0.195) 3.729 5.906 ( 6.059 6.059 -3.560) 9.279 6.292 ( -0.117 -0.117 2.073) 2.079 8.695 ( -4.134 -4.134 3.662) 6.899 8.923 ( -0.838 -0.838 -1.001) 1.551 10.310 ( -18.823 -18.823 0.202) 26.621 11.031 ( -26.101 -26.101 -0.894) 36.923 13.761 ( 25.297 25.297 -3.157) 35.914 14.367 ( 11.976 11.976 1.013) 16.967 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 6.708 4.508 -0.613) 8.105 2.220 ( 5.331 5.404 0.848) 7.639 2.341 ( 16.710 12.197 -2.444) 20.832 2.711 ( 4.379 13.427 1.534) 14.206 2.962 ( 10.745 6.532 -0.443) 12.582 3.289 ( -3.110 10.039 0.893) 10.547 3.347 ( 1.262 -2.738 0.332) 3.033 3.442 ( 4.539 5.161 -1.838) 7.115 3.590 ( 2.762 -2.154 3.007) 4.616 3.985 ( -4.171 5.137 0.331) 6.625 5.111 ( 2.196 4.291 -0.180) 4.824 5.140 ( 3.224 3.837 0.845) 5.082 5.262 ( 1.803 1.876 0.178) 2.608 5.365 ( 9.194 6.921 0.683) 11.528 5.409 ( 1.740 -4.207 -0.537) 4.584 5.712 ( 3.327 3.791 -1.210) 5.186 6.027 ( 5.410 4.682 -1.828) 7.384 6.285 ( -0.805 1.466 1.607) 2.319 8.709 ( 5.740 -13.480 1.472) 14.725 8.974 ( 5.519 -8.843 0.230) 10.427 9.924 ( -18.387 -18.886 -0.901) 26.374 10.494 ( -26.154 -30.044 -0.724) 39.840 14.209 ( 18.135 24.128 -2.344) 30.274 14.569 ( 7.504 14.921 1.341) 16.756 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 7.135 5.470 1.481) 9.112 2.296 ( 1.452 4.490 0.884) 4.801 2.646 ( 11.321 9.059 -0.283) 14.502 2.749 ( 0.785 12.236 3.700) 12.807 3.120 ( 3.097 8.664 -4.653) 10.310 3.255 ( -0.180 7.867 1.883) 8.091 3.431 ( 7.791 -2.210 0.003) 8.098 3.492 ( 1.235 3.814 -2.971) 4.990 3.590 ( -2.170 -0.907 1.772) 2.945 3.850 ( -8.606 5.164 -0.198) 10.038 5.106 ( -0.286 3.779 0.313) 3.803 5.150 ( -1.692 1.769 0.830) 2.585 5.354 ( 5.671 2.695 -0.038) 6.279 5.453 ( 1.745 -0.307 -0.205) 1.784 5.584 ( 9.721 4.887 -0.090) 10.881 5.761 ( 0.900 4.234 -1.198) 4.492 6.123 ( 4.036 3.430 -0.439) 5.315 6.253 ( -2.249 2.359 1.203) 3.474 8.916 ( 13.615 -18.558 -0.526) 23.023 9.153 ( 12.167 -18.756 1.065) 22.382 9.561 ( -16.861 -19.460 -0.944) 25.766 9.963 ( -25.112 -31.268 -0.441) 40.106 14.505 ( 10.709 22.536 -1.205) 24.980 14.670 ( 2.167 17.823 0.999) 17.982 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( -4.417 5.331 1.768) 7.146 2.263 ( 4.417 5.331 1.768) 7.146 2.760 ( -0.904 9.551 2.463) 9.905 2.760 ( 0.904 9.551 2.463) 9.905 3.197 ( -4.939 7.144 -2.734) 9.106 3.197 ( 4.940 7.144 -2.734) 9.106 3.529 ( -2.749 0.877 -0.328) 2.905 3.529 ( 2.749 0.877 -0.328) 2.905 3.644 ( -10.963 3.414 -0.417) 11.490 3.644 ( 10.963 3.414 -0.417) 11.490 5.116 ( -1.229 2.717 0.586) 3.039 5.116 ( 1.229 2.717 0.586) 3.039 5.446 ( -2.637 1.709 -0.048) 3.143 5.446 ( 2.637 1.709 -0.048) 3.143 5.730 ( -4.226 4.176 -0.814) 5.997 5.730 ( 4.226 4.176 -0.814) 5.997 6.196 ( -3.170 2.837 0.601) 4.297 6.196 ( 3.170 2.837 0.601) 4.297 9.227 ( -15.837 -19.068 -1.046) 24.809 9.227 ( 15.837 -19.068 -1.046) 24.809 9.487 ( -20.368 -28.152 0.495) 34.751 9.487 ( 20.368 -28.152 0.495) 34.751 14.653 ( -3.877 20.429 0.042) 20.794 14.653 ( 3.877 20.429 0.042) 20.794 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 7.185 7.185 0.738) 10.188 2.313 ( 3.912 3.912 0.798) 5.590 2.608 ( 13.261 13.261 -0.672) 18.766 2.983 ( 9.594 9.594 -1.514) 13.652 3.078 ( 6.889 6.889 2.128) 9.972 3.288 ( -1.091 -1.091 -0.568) 1.644 3.408 ( -1.852 -1.852 2.287) 3.477 3.479 ( 2.570 2.570 -1.725) 4.023 3.611 ( 2.201 2.201 0.556) 3.162 4.020 ( -1.933 -1.933 0.303) 2.750 5.195 ( 2.740 2.740 0.513) 3.909 5.218 ( 2.995 2.995 1.460) 4.480 5.272 ( 1.507 1.507 0.148) 2.136 5.334 ( -1.679 -1.679 0.241) 2.386 5.574 ( 11.087 11.087 -2.083) 15.817 5.809 ( 4.944 4.944 -0.734) 7.030 6.120 ( 4.135 4.135 -1.136) 5.958 6.305 ( 0.277 0.277 1.589) 1.636 8.516 ( -4.012 -4.012 0.444) 5.691 8.859 ( -2.919 -2.919 1.405) 4.360 9.523 ( -19.392 -19.392 -0.006) 27.424 9.897 ( -27.775 -27.775 -0.209) 39.281 14.632 ( 16.891 16.891 -1.898) 23.963 14.830 ( 10.280 10.280 1.650) 14.632 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 6.787 6.574 1.076) 9.510 2.377 ( 1.864 3.437 0.638) 3.962 2.854 ( 9.634 10.933 1.371) 14.636 3.018 ( -1.670 13.511 1.731) 13.723 3.241 ( 1.913 2.799 -3.265) 4.707 3.320 ( 0.430 -2.232 0.555) 2.340 3.383 ( 7.130 -0.553 1.441) 7.295 3.531 ( 2.182 0.911 -0.174) 2.371 3.625 ( -0.254 2.926 -1.972) 3.537 3.913 ( -7.968 0.223 -0.096) 7.971 5.197 ( -0.750 5.003 0.815) 5.124 5.216 ( -1.669 4.567 1.368) 5.051 5.357 ( 4.856 -1.373 0.011) 5.046 5.381 ( 3.830 -4.128 0.493) 5.652 5.774 ( 7.841 10.476 -1.815) 13.211 5.887 ( 2.162 7.092 -0.779) 7.455 6.193 ( 3.057 3.034 -0.276) 4.316 6.292 ( -1.468 1.203 1.284) 2.292 8.559 ( 7.974 -13.585 -0.261) 15.755 8.856 ( 2.927 -11.465 2.250) 12.045 9.149 ( -16.831 -19.602 0.851) 25.850 9.367 ( -23.115 -26.471 0.321) 35.144 14.900 ( 9.187 15.712 -0.969) 18.226 14.984 ( 4.590 12.576 1.186) 13.440 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -2.842 4.809 0.768) 5.639 2.370 ( 2.842 4.809 0.768) 5.639 2.976 ( -2.815 11.355 2.457) 11.954 2.976 ( 2.815 11.355 2.457) 11.954 3.276 ( -2.631 0.275 -0.609) 2.715 3.276 ( 2.631 0.275 -0.609) 2.715 3.526 ( -3.576 0.489 -2.219) 4.236 3.526 ( 3.576 0.489 -2.219) 4.236 3.719 ( -9.745 2.033 -0.087) 9.956 3.719 ( 9.745 2.033 -0.087) 9.956 5.193 ( -0.447 4.643 1.217) 4.821 5.193 ( 0.447 4.643 1.217) 4.821 5.419 ( -0.626 -2.823 0.228) 2.900 5.419 ( 0.626 -2.823 0.228) 2.900 5.884 ( -2.690 9.023 -1.241) 9.497 5.884 ( 2.690 9.023 -1.241) 9.497 6.250 ( -2.492 2.081 0.622) 3.305 6.250 ( 2.492 2.081 0.622) 3.305 8.815 ( -15.700 -19.007 -0.049) 24.652 8.815 ( 15.700 -19.007 -0.049) 24.652 8.999 ( -11.798 -19.848 1.953) 23.172 8.999 ( 11.798 -19.848 1.953) 23.172 15.013 ( -1.924 14.347 0.187) 14.477 15.013 ( 1.924 14.347 0.187) 14.477 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 4.988 4.988 0.645) 7.083 2.437 ( 2.247 2.247 0.659) 3.245 3.075 ( 9.871 9.871 2.317) 14.151 3.209 ( -0.062 -0.062 -0.658) 0.664 3.236 ( -1.733 -1.733 -1.520) 2.884 3.320 ( 4.515 4.515 0.391) 6.398 3.384 ( 3.106 3.106 1.425) 4.618 3.557 ( 1.012 1.012 -0.978) 1.734 3.661 ( 0.960 0.960 -2.672) 2.997 3.854 ( -5.645 -5.645 -0.386) 7.993 5.278 ( 1.438 1.438 1.297) 2.412 5.301 ( 0.089 0.089 0.995) 1.003 5.327 ( 2.105 2.105 2.109) 3.648 5.346 ( 1.361 1.361 0.937) 2.141 5.961 ( 7.056 7.056 -2.140) 10.205 6.012 ( 4.371 4.371 -1.338) 6.324 6.244 ( 1.931 1.931 0.031) 2.732 6.299 ( -0.496 -0.496 1.104) 1.308 8.407 ( -0.827 -0.827 0.260) 1.197 8.677 ( -5.474 -5.474 2.999) 8.302 8.797 ( -14.327 -14.327 2.607) 20.428 8.887 ( -19.387 -19.387 0.528) 27.423 15.146 ( 8.164 8.164 -0.421) 11.553 15.179 ( 6.242 6.242 0.887) 8.872 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( -1.034 3.146 0.586) 3.363 2.454 ( 1.034 3.146 0.586) 3.363 3.183 ( -0.810 4.494 0.033) 4.566 3.183 ( 0.810 4.494 0.033) 4.566 3.274 ( -5.468 4.383 1.458) 7.158 3.274 ( 5.468 4.383 1.458) 7.158 3.533 ( -4.854 -0.864 -2.395) 5.482 3.533 ( 4.854 -0.864 -2.395) 5.482 3.718 ( -5.837 -1.606 -0.620) 6.085 3.718 ( 5.837 -1.606 -0.620) 6.085 5.283 ( -0.334 3.236 1.535) 3.597 5.283 ( 0.334 3.236 1.535) 3.597 5.373 ( -0.297 -1.073 1.729) 2.057 5.373 ( 0.297 -1.073 1.729) 2.057 6.048 ( -1.187 6.151 -1.854) 6.533 6.048 ( 1.187 6.151 -1.854) 6.533 6.277 ( -1.430 0.654 0.565) 1.670 6.277 ( 1.430 0.654 0.565) 1.670 8.520 ( -11.208 -8.782 1.149) 14.285 8.520 ( 11.208 -8.782 1.149) 14.285 8.654 ( -3.840 -13.443 2.671) 14.233 8.654 ( 3.840 -13.443 2.671) 14.233 15.237 ( -0.736 7.314 0.273) 7.356 15.237 ( 0.736 7.314 0.273) 7.356 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 0.000 0.000 0.652) 0.652 2.488 ( 0.000 0.000 0.652) 0.652 3.185 ( 0.000 0.000 -0.260) 0.260 3.185 ( 0.000 0.000 -0.260) 0.260 3.417 ( -0.000 -0.000 0.244) 0.244 3.417 ( 0.000 0.000 0.244) 0.244 3.475 ( 0.000 0.000 -0.895) 0.895 3.475 ( 0.000 0.000 -0.895) 0.895 3.693 ( 0.000 0.000 -1.296) 1.296 3.693 ( 0.000 0.000 -1.296) 1.296 5.308 ( 0.000 0.000 1.478) 1.478 5.308 ( 0.000 0.000 1.478) 1.478 5.374 ( 0.000 0.000 2.568) 2.568 5.374 ( 0.000 0.000 2.568) 2.568 6.114 ( 0.000 0.000 -1.964) 1.964 6.114 ( 0.000 0.000 -1.964) 1.964 6.283 ( 0.000 0.000 0.466) 0.466 6.283 ( 0.000 0.000 0.466) 0.466 8.460 ( -0.000 -0.000 0.837) 0.837 8.460 ( 0.000 0.000 0.837) 0.837 8.480 ( 0.000 0.000 3.706) 3.706 8.480 ( 0.000 0.000 3.706) 3.706 15.312 ( 0.000 0.000 0.301) 0.301 15.312 ( 0.000 0.000 0.301) 0.301 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -0.000 0.000 18.525) 18.525 0.815 ( 0.000 0.000 18.525) 18.525 1.366 ( 0.000 0.000 34.962) 34.962 1.585 ( 0.000 0.000 -13.332) 13.332 1.585 ( 0.000 0.000 -13.332) 13.332 2.542 ( 0.000 0.000 -25.317) 25.317 2.593 ( -0.000 -0.000 6.005) 6.005 2.593 ( -0.000 0.000 6.005) 6.005 3.635 ( -0.000 0.000 -1.726) 1.726 3.635 ( -0.000 0.000 -1.726) 1.726 3.881 ( 0.000 0.000 0.415) 0.415 4.556 ( 0.000 0.000 0.302) 0.302 4.556 ( -0.000 -0.000 0.302) 0.302 5.418 ( 0.000 0.000 0.240) 0.240 5.418 ( -0.000 0.000 0.240) 0.240 5.538 ( -0.000 0.000 5.542) 5.542 5.748 ( 0.000 0.000 -2.819) 2.819 7.019 ( 0.000 0.000 -0.037) 0.037 8.958 ( 0.000 0.000 -0.966) 0.966 9.128 ( -0.000 -0.000 1.599) 1.599 9.128 ( 0.000 0.000 1.599) 1.599 12.745 ( -0.000 0.000 -0.000) 0.000 12.745 ( 0.000 0.000 -0.000) 0.000 15.664 ( 0.000 0.000 -0.001) 0.001 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 7.008 0.000 19.506) 20.727 0.985 ( 14.451 0.000 16.129) 21.656 1.573 ( 17.164 0.000 6.861) 18.485 1.638 ( 5.220 0.000 -13.521) 14.494 1.692 ( 10.547 0.000 -0.221) 10.549 2.355 ( -4.818 0.000 -9.291) 10.466 2.599 ( 0.528 0.000 5.710) 5.734 2.890 ( 18.701 0.000 1.328) 18.748 3.623 ( -1.201 0.000 -1.509) 1.929 3.773 ( 7.837 0.000 -1.990) 8.085 3.830 ( 2.153 0.000 0.034) 2.154 4.571 ( 1.450 0.000 0.254) 1.472 4.816 ( 18.576 0.000 -8.143) 20.283 5.326 ( -6.768 0.000 -1.379) 6.907 5.406 ( -1.118 0.000 0.223) 1.140 5.579 ( 2.883 0.000 3.531) 4.558 5.678 ( -3.755 0.000 -1.065) 3.903 6.804 ( -12.775 0.000 3.216) 13.174 8.935 ( -1.648 0.000 -0.819) 1.840 9.190 ( 6.055 0.000 1.337) 6.201 10.078 ( 65.815 0.000 -7.005) 66.187 12.690 ( -5.408 0.000 0.013) 5.408 12.693 ( -8.516 0.000 1.458) 8.640 14.622 ( -72.280 0.000 20.361) 75.093 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 12.558 0.000 12.112) 17.447 1.315 ( 15.987 0.000 12.296) 20.169 1.722 ( 2.268 0.000 -17.463) 17.609 1.803 ( 10.824 0.000 -12.710) 16.694 2.149 ( 24.749 0.000 8.659) 26.221 2.417 ( 10.306 0.000 -0.794) 10.337 2.612 ( 0.679 0.000 4.868) 4.915 3.306 ( 20.136 0.000 2.605) 20.304 3.584 ( -2.571 0.000 -0.961) 2.745 3.741 ( -2.541 0.000 -1.278) 2.844 4.159 ( 19.928 0.000 -0.567) 19.937 4.616 ( 2.898 0.000 0.142) 2.902 5.182 ( 14.274 0.000 -7.124) 15.953 5.216 ( -0.967 0.000 -5.001) 5.093 5.372 ( -2.246 0.000 0.178) 2.253 5.623 ( -0.377 0.000 2.998) 3.021 5.651 ( 2.507 0.000 0.567) 2.570 6.569 ( -10.320 0.000 3.437) 10.877 8.908 ( -0.351 0.000 0.182) 0.395 9.375 ( 11.858 0.000 0.676) 11.877 11.266 ( 45.740 0.000 -1.420) 45.762 12.158 ( -40.655 0.000 7.379) 41.319 12.525 ( -10.593 0.000 0.025) 10.593 13.672 ( -15.688 0.000 6.412) 16.948 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 19.292 0.000 1.721) 19.369 1.609 ( 12.610 0.000 6.825) 14.339 1.777 ( 4.121 0.000 -11.577) 12.289 2.065 ( 13.581 0.000 -8.556) 16.051 2.482 ( 8.474 0.000 4.058) 9.396 2.627 ( 1.032 0.000 3.508) 3.656 2.751 ( 17.958 0.000 0.023) 17.958 3.515 ( -4.183 0.000 -0.345) 4.197 3.653 ( 11.834 0.000 1.041) 11.880 3.702 ( -0.455 0.000 -0.421) 0.619 4.568 ( 18.903 0.000 -0.225) 18.905 4.689 ( 4.230 0.000 0.039) 4.231 5.205 ( 3.166 0.000 -3.696) 4.867 5.314 ( -3.363 0.000 0.117) 3.365 5.474 ( 10.048 0.000 -3.394) 10.606 5.602 ( -1.229 0.000 4.592) 4.753 5.743 ( 6.682 0.000 -0.535) 6.703 6.383 ( -7.558 0.000 2.211) 7.874 8.947 ( 4.667 0.000 0.751) 4.727 9.673 ( 16.987 0.000 -0.080) 16.988 11.188 ( -35.205 0.000 7.794) 36.058 12.199 ( 32.560 0.000 -3.955) 32.799 12.257 ( -15.306 0.000 -0.024) 15.306 13.607 ( 2.569 0.000 -1.506) 2.978 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 15.439 0.000 -5.076) 16.252 1.845 ( 10.647 0.000 2.597) 10.960 1.937 ( 14.998 0.000 -3.770) 15.465 2.295 ( 6.866 0.000 -3.612) 7.758 2.564 ( -0.187 0.000 8.943) 8.944 2.683 ( 5.593 0.000 1.100) 5.700 3.005 ( 5.651 0.000 -7.593) 9.466 3.411 ( -6.023 0.000 0.048) 6.023 3.684 ( 0.320 0.000 -0.238) 0.398 3.817 ( 2.849 0.000 0.106) 2.851 4.787 ( 5.244 0.000 -0.015) 5.244 4.908 ( 14.050 0.000 1.021) 14.087 5.234 ( -4.401 0.000 0.058) 4.401 5.341 ( 8.950 0.000 -0.772) 8.983 5.546 ( -1.233 0.000 3.388) 3.605 5.623 ( 3.221 0.000 -0.795) 3.317 5.920 ( 9.186 0.000 -0.591) 9.205 6.262 ( -4.387 0.000 0.816) 4.462 9.114 ( 11.613 0.000 -0.063) 11.614 10.065 ( 20.894 0.000 -0.630) 20.903 10.583 ( -23.854 0.000 -0.505) 23.860 11.901 ( -19.254 0.000 -0.184) 19.255 12.791 ( 24.534 0.000 -0.850) 24.549 13.657 ( 1.162 0.000 -2.425) 2.689 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 9.183 0.000 0.613) 9.204 2.076 ( 10.735 0.000 3.735) 11.366 2.324 ( -2.854 0.000 -0.720) 2.943 2.340 ( 17.599 0.000 -7.356) 19.074 2.500 ( -3.550 0.000 9.078) 9.747 2.863 ( 10.696 0.000 -0.579) 10.712 2.985 ( -6.886 0.000 -11.408) 13.325 3.266 ( -8.033 0.000 0.044) 8.033 3.705 ( 1.555 0.000 -0.787) 1.743 3.810 ( -2.511 0.000 -0.242) 2.522 4.901 ( 5.767 0.000 -0.025) 5.767 5.134 ( -5.244 0.000 0.013) 5.244 5.157 ( 10.431 0.000 3.809) 11.104 5.432 ( -2.130 0.000 7.218) 7.526 5.595 ( 6.500 0.000 -3.819) 7.538 5.676 ( 1.790 0.000 -2.176) 2.818 6.076 ( 5.466 0.000 -0.162) 5.469 6.192 ( -2.617 0.000 0.243) 2.628 9.412 ( 16.866 0.000 -2.170) 17.005 10.158 ( -18.750 0.000 -3.984) 19.168 10.520 ( 23.119 0.000 -0.828) 23.133 11.474 ( -22.098 0.000 -0.446) 22.102 13.212 ( 16.737 0.000 -0.077) 16.737 13.631 ( -4.036 0.000 -1.573) 4.332 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( -6.984 0.000 -0.134) 6.985 2.218 ( 6.984 0.000 -0.134) 6.985 2.293 ( -9.916 0.000 8.916) 13.335 2.293 ( 9.916 0.000 8.916) 13.335 2.749 ( -15.420 0.000 -11.447) 19.205 2.749 ( 15.420 0.000 -11.447) 19.205 3.081 ( -9.994 0.000 -0.319) 9.999 3.081 ( 9.994 0.000 -0.319) 9.999 3.749 ( -2.797 0.000 -0.564) 2.853 3.749 ( 2.797 0.000 -0.564) 2.853 5.021 ( -5.744 0.000 -0.014) 5.744 5.021 ( 5.744 0.000 -0.014) 5.744 5.336 ( -6.805 0.000 5.870) 8.987 5.336 ( 6.805 0.000 5.870) 8.987 5.685 ( -1.540 0.000 -3.110) 3.471 5.685 ( 1.540 0.000 -3.110) 3.471 6.148 ( -2.119 0.000 -0.022) 2.119 6.148 ( 2.119 0.000 -0.022) 2.119 9.780 ( -18.335 0.000 -4.090) 18.786 9.780 ( 18.335 0.000 -4.090) 18.786 11.002 ( -23.483 0.000 -0.714) 23.494 11.002 ( 23.483 0.000 -0.714) 23.494 13.486 ( -10.069 0.000 -0.481) 10.080 13.486 ( 10.069 0.000 -0.481) 10.080 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 3.867 3.867 18.444) 19.237 1.160 ( 13.675 13.675 10.869) 22.184 1.672 ( 2.100 2.100 -19.031) 19.262 1.705 ( 5.332 5.332 -11.265) 13.555 1.816 ( 17.321 17.321 18.695) 30.815 2.355 ( 3.372 3.372 -4.946) 6.870 2.768 ( 7.805 7.805 4.937) 12.091 2.923 ( 8.724 8.724 2.038) 12.505 3.686 ( -5.157 -5.157 0.065) 7.294 3.728 ( 3.824 3.824 -1.389) 5.584 3.849 ( 7.834 7.834 0.035) 11.078 4.717 ( 5.910 5.910 0.067) 8.358 4.910 ( 12.142 12.142 -11.205) 20.504 5.287 ( -3.635 -3.635 -2.532) 5.731 5.369 ( -2.179 -2.179 -0.086) 3.083 5.606 ( 1.917 1.917 2.116) 3.440 5.655 ( -1.535 -1.535 0.633) 2.262 6.706 ( -7.888 -7.888 3.531) 11.701 8.889 ( -2.137 -2.137 -2.490) 3.916 9.135 ( -0.664 -0.664 4.174) 4.278 10.731 ( 47.631 47.631 -6.951) 67.719 12.543 ( -9.823 -9.823 -0.358) 13.896 12.637 ( -14.381 -14.381 5.377) 21.037 14.091 ( -35.189 -35.189 17.736) 52.831 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 13.308 2.703 9.649) 16.659 1.472 ( 14.924 12.021 8.749) 21.067 1.698 ( 1.282 -1.678 -16.837) 16.968 1.853 ( 9.891 4.986 -10.415) 15.204 2.229 ( 19.173 6.977 6.941) 21.552 2.542 ( 14.210 11.645 1.748) 18.455 2.795 ( -0.868 16.045 3.911) 16.537 3.280 ( 19.765 -2.264 2.303) 20.027 3.596 ( -2.969 -6.822 -0.164) 7.442 3.728 ( -1.925 8.563 -0.164) 8.778 4.175 ( 19.806 2.285 -0.306) 19.939 4.774 ( 1.719 11.241 -0.341) 11.376 5.208 ( 2.720 1.437 -4.505) 5.455 5.239 ( 10.988 3.849 -7.775) 14.000 5.330 ( -1.883 -3.315 -0.224) 3.819 5.619 ( -1.141 -1.999 1.647) 2.831 5.654 ( 1.947 1.373 1.762) 2.963 6.529 ( -8.740 -3.738 3.254) 10.047 8.876 ( 0.569 -2.560 -1.041) 2.821 9.205 ( 7.665 -11.489 3.124) 14.160 11.599 ( 20.282 18.795 6.752) 28.464 12.034 ( -21.505 -5.234 -0.368) 22.136 12.328 ( -12.910 -16.905 -0.191) 21.272 13.719 ( -2.465 5.500 3.325) 6.884 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 20.112 3.159 0.893) 20.378 1.730 ( 9.758 6.786 1.173) 11.944 1.756 ( 5.480 1.918 -6.684) 8.853 2.115 ( 14.471 4.353 -7.089) 16.692 2.528 ( 9.704 4.205 2.874) 10.959 2.774 ( -0.887 13.457 3.159) 13.851 2.867 ( 14.788 10.258 1.538) 18.063 3.552 ( -1.551 -3.955 -0.361) 4.263 3.619 ( 9.601 -2.048 1.669) 9.958 3.685 ( 0.274 5.814 -0.160) 5.823 4.586 ( 19.110 2.040 -0.264) 19.220 4.814 ( 2.343 9.840 -0.141) 10.116 5.222 ( 3.132 1.467 -3.181) 4.699 5.287 ( -2.349 -2.191 -0.282) 3.224 5.495 ( 7.755 1.855 -2.802) 8.452 5.597 ( -0.389 -0.668 4.523) 4.589 5.725 ( 6.241 -1.277 -1.596) 6.567 6.368 ( -6.491 -1.238 2.104) 6.935 8.922 ( 4.443 -2.231 0.589) 5.007 9.443 ( 14.985 -18.623 1.052) 23.926 11.066 ( -33.330 -11.703 6.158) 35.857 12.022 ( -16.620 -20.009 -0.580) 26.017 12.504 ( 30.891 25.889 -3.938) 40.497 13.775 ( 4.815 13.930 -0.851) 14.763 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 11.224 2.333 -4.092) 12.172 1.905 ( 18.461 1.257 -2.748) 18.707 1.942 ( 10.039 6.687 1.016) 12.105 2.377 ( 9.298 5.790 -1.905) 11.118 2.631 ( 0.253 6.814 5.448) 8.728 2.784 ( 3.300 9.400 1.312) 10.048 3.073 ( 4.354 6.518 -5.234) 9.425 3.498 ( -4.372 5.243 0.129) 6.828 3.631 ( 0.157 -2.000 0.714) 2.129 3.795 ( 2.698 -1.823 -0.340) 3.274 4.871 ( 3.234 6.951 -0.224) 7.670 4.931 ( 14.225 2.351 0.707) 14.435 5.221 ( -3.585 -1.119 -0.140) 3.758 5.357 ( 8.645 1.542 -0.223) 8.784 5.530 ( -1.025 -1.683 3.410) 3.939 5.629 ( 2.357 0.471 -1.027) 2.614 5.905 ( 9.368 -1.021 -1.211) 9.501 6.264 ( -3.895 0.315 0.925) 4.016 9.077 ( 10.825 -3.491 0.086) 11.374 9.804 ( 19.799 -22.208 0.012) 29.753 10.495 ( -22.835 -8.384 -0.762) 24.338 11.642 ( -20.214 -22.408 -0.766) 30.188 13.061 ( 23.203 23.258 -1.438) 32.885 13.854 ( 2.114 16.526 -1.350) 16.715 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 8.771 0.544 3.220) 9.359 2.124 ( 8.147 4.566 0.891) 9.382 2.302 ( 12.711 3.386 -3.331) 13.569 2.497 ( 6.498 5.613 -0.542) 8.604 2.564 ( -5.189 10.076 4.966) 12.374 2.910 ( 5.202 4.351 -3.517) 7.640 3.065 ( -2.025 7.617 -6.438) 10.177 3.371 ( -7.773 8.904 0.214) 11.822 3.660 ( 2.232 -3.715 -0.600) 4.375 3.785 ( -2.714 -2.247 -0.459) 3.553 4.946 ( 4.092 3.810 -0.108) 5.593 5.135 ( -4.533 0.066 -0.025) 4.534 5.181 ( 10.227 2.357 3.094) 10.942 5.443 ( -2.094 1.055 7.059) 7.438 5.588 ( 6.894 -0.632 -3.625) 7.814 5.674 ( 1.753 -0.204 -2.501) 3.061 6.064 ( 5.705 -0.823 -0.275) 5.770 6.197 ( -2.784 0.663 0.438) 2.895 9.358 ( 16.079 -5.185 -1.851) 16.995 10.082 ( -18.354 -7.262 -3.635) 20.071 10.243 ( 22.577 -24.089 -0.454) 33.018 11.199 ( -22.704 -24.018 -0.793) 33.060 13.461 ( 15.829 21.405 -0.477) 26.626 13.845 ( -3.222 18.251 -0.850) 18.553 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( -2.956 0.092 3.212) 4.367 2.199 ( 2.956 0.092 3.212) 4.367 2.419 ( -5.995 9.497 5.545) 12.525 2.419 ( 5.995 9.497 5.545) 12.525 2.777 ( -13.794 3.510 -10.311) 17.576 2.777 ( 13.794 3.510 -10.311) 17.576 3.187 ( -9.628 9.236 -0.380) 13.347 3.187 ( 9.628 9.236 -0.380) 13.347 3.717 ( -3.289 -2.879 -0.622) 4.415 3.717 ( 3.289 -2.879 -0.622) 4.415 5.038 ( -4.724 1.507 -0.034) 4.959 5.038 ( 4.724 1.507 -0.034) 4.959 5.353 ( -6.417 1.736 5.139) 8.402 5.353 ( 6.417 1.736 5.139) 8.402 5.682 ( -1.645 -0.294 -3.049) 3.477 5.682 ( 1.645 -0.294 -3.049) 3.477 6.145 ( -2.653 -0.073 0.139) 2.657 6.145 ( 2.653 -0.073 0.139) 2.657 9.713 ( -17.833 -6.480 -3.631) 19.318 9.713 ( 17.833 -6.480 -3.631) 19.318 10.720 ( -23.567 -24.678 -0.680) 34.130 10.720 ( 23.567 -24.678 -0.680) 34.130 13.717 ( -9.258 19.838 -0.365) 21.895 13.717 ( 9.258 19.838 -0.365) 21.895 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 12.585 12.585 3.816) 18.202 1.685 ( 1.132 1.132 -14.245) 14.334 1.740 ( 12.765 12.765 5.510) 18.874 1.999 ( 9.325 9.325 -7.689) 15.265 2.425 ( 11.548 11.548 3.727) 16.751 2.829 ( 14.458 14.458 4.884) 21.022 3.140 ( 8.996 8.996 2.989) 13.069 3.265 ( 7.567 7.567 1.413) 10.794 3.467 ( -4.207 -4.207 0.770) 5.999 3.894 ( 3.856 3.856 -0.084) 5.454 4.324 ( 13.691 13.691 -0.053) 19.362 4.948 ( 4.984 4.984 0.432) 7.062 5.231 ( 1.215 1.215 -3.536) 3.931 5.265 ( -2.425 -2.425 -0.679) 3.496 5.400 ( 10.407 10.407 -6.489) 16.084 5.562 ( -2.731 -2.731 1.284) 4.070 5.677 ( 0.617 0.617 1.198) 1.483 6.434 ( -4.972 -4.972 2.691) 7.529 8.841 ( -0.074 -0.074 -1.544) 1.548 9.034 ( -4.223 -4.223 4.673) 7.583 11.332 ( -29.235 -29.235 10.173) 42.578 11.947 ( -18.968 -18.968 -0.927) 26.841 12.474 ( 32.705 32.705 -6.433) 46.697 13.890 ( 10.053 10.053 0.735) 14.236 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 18.651 10.010 -0.914) 21.187 1.758 ( 6.293 3.193 -8.769) 11.256 1.956 ( 8.333 9.850 3.219) 13.297 2.250 ( 14.323 9.091 -4.510) 17.554 2.654 ( 9.545 8.038 2.380) 12.704 3.064 ( 4.707 11.939 2.477) 13.070 3.154 ( 2.529 16.912 2.543) 17.288 3.421 ( -0.208 -5.581 0.476) 5.605 3.559 ( 12.079 -3.454 1.426) 12.644 3.894 ( -2.486 10.140 0.322) 10.445 4.675 ( 18.106 7.358 -0.433) 19.549 5.007 ( 1.426 7.816 0.414) 7.956 5.228 ( -0.916 -1.453 -0.862) 1.923 5.279 ( 3.341 2.314 -1.660) 4.390 5.483 ( -1.327 -4.215 1.362) 4.624 5.616 ( 3.424 2.792 0.995) 4.529 5.720 ( 6.999 1.923 -3.804) 8.194 6.343 ( -3.641 -1.014 1.852) 4.209 8.868 ( 2.551 -2.794 1.092) 3.937 9.062 ( 7.242 -15.743 1.625) 17.404 10.735 ( -26.805 -19.371 2.908) 33.199 11.541 ( -20.760 -25.277 -1.026) 32.726 13.109 ( 28.044 30.446 -3.691) 41.558 14.092 ( 8.930 15.673 0.184) 18.039 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 9.839 2.241 -1.613) 10.220 2.032 ( 19.154 9.452 -4.259) 21.780 2.113 ( 8.004 8.256 1.421) 11.586 2.518 ( 9.930 8.482 0.545) 13.071 2.792 ( 3.986 8.363 0.744) 9.294 3.049 ( -1.310 14.576 1.755) 14.739 3.248 ( 2.188 9.546 -1.947) 9.985 3.448 ( 2.749 -5.521 0.022) 6.167 3.693 ( 0.889 -1.041 2.924) 3.229 3.824 ( -3.952 8.516 -1.306) 9.478 5.008 ( 11.030 4.939 0.078) 12.085 5.023 ( 3.074 7.274 -0.290) 7.902 5.201 ( -1.955 -0.235 -0.612) 2.062 5.395 ( 7.877 1.574 1.313) 8.139 5.475 ( 0.439 -3.611 2.679) 4.518 5.637 ( 1.045 0.490 -1.883) 2.209 5.909 ( 8.974 2.143 -1.910) 9.422 6.281 ( -2.624 1.372 1.140) 3.173 8.971 ( 8.023 -7.099 0.792) 10.742 9.302 ( 15.298 -23.339 0.385) 27.908 10.252 ( -20.578 -14.879 -1.138) 25.419 11.091 ( -22.958 -29.404 -1.067) 37.321 13.613 ( 20.979 28.177 -2.172) 35.196 14.235 ( 4.624 18.996 0.264) 19.552 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 8.832 2.679 2.829) 9.654 2.220 ( 4.140 4.605 0.486) 6.211 2.441 ( 16.267 8.752 -2.074) 18.588 2.625 ( 1.696 8.388 5.070) 9.947 2.819 ( -0.373 12.115 -2.617) 12.400 3.058 ( -0.899 10.077 -2.400) 10.397 3.258 ( 2.388 9.985 -2.602) 10.591 3.511 ( 1.775 -0.790 0.076) 1.944 3.629 ( -4.829 3.699 1.942) 6.385 3.738 ( -4.482 -0.427 -2.041) 4.943 5.031 ( 1.269 4.025 -0.053) 4.220 5.139 ( -3.037 0.513 0.147) 3.083 5.255 ( 9.216 4.799 1.103) 10.449 5.467 ( -1.123 0.681 4.775) 4.953 5.573 ( 7.471 -0.594 -1.369) 7.619 5.671 ( 1.677 0.501 -3.240) 3.682 6.063 ( 5.909 1.236 -0.341) 6.047 6.225 ( -2.932 2.105 0.780) 3.693 9.200 ( 13.820 -10.428 -1.076) 17.346 9.669 ( 20.069 -28.759 0.134) 35.069 9.866 ( -17.517 -13.550 -2.665) 22.306 10.604 ( -24.087 -31.671 -0.849) 39.799 13.971 ( 13.911 26.150 -1.011) 29.637 14.273 ( -1.059 21.655 0.269) 21.682 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( -3.630 2.639 3.114) 5.462 2.229 ( 3.630 2.639 3.114) 5.462 2.624 ( -2.889 9.658 4.127) 10.893 2.624 ( 2.889 9.658 4.127) 10.893 2.918 ( -9.899 9.869 -7.084) 15.671 2.918 ( 9.899 9.869 -7.084) 15.671 3.405 ( -9.174 10.646 0.289) 14.057 3.405 ( 9.174 10.646 0.289) 14.057 3.644 ( -4.278 -3.811 -0.962) 5.810 3.644 ( 4.278 -3.811 -0.962) 5.810 5.075 ( -2.850 2.014 0.042) 3.490 5.075 ( 2.850 2.014 0.042) 3.490 5.405 ( -5.146 3.004 2.906) 6.629 5.405 ( 5.146 3.004 2.906) 6.629 5.674 ( -2.105 -0.132 -2.356) 3.162 5.674 ( 2.105 -0.132 -2.356) 3.162 6.158 ( -3.674 1.642 0.439) 4.048 6.158 ( 3.674 1.642 0.439) 4.048 9.517 ( -16.511 -12.457 -2.496) 20.833 9.517 ( 16.511 -12.457 -2.496) 20.833 10.116 ( -23.105 -31.652 -0.328) 39.189 10.116 ( 23.105 -31.652 -0.328) 39.189 14.188 ( -7.272 24.027 -0.146) 25.104 14.188 ( 7.272 24.027 -0.146) 25.104 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 8.576 8.576 -2.652) 12.415 1.935 ( 14.719 14.719 -4.248) 21.246 2.123 ( 6.583 6.583 1.754) 9.473 2.482 ( 12.767 12.767 -2.714) 18.258 2.834 ( 8.426 8.426 2.887) 12.262 3.257 ( 6.444 6.444 0.494) 9.127 3.338 ( -1.431 -1.431 0.711) 2.146 3.428 ( 3.286 3.286 1.544) 4.897 3.528 ( 4.622 4.622 2.025) 6.842 4.024 ( 2.145 2.145 0.800) 3.137 4.892 ( 12.696 12.696 -0.696) 17.968 5.127 ( 3.834 3.834 1.710) 5.685 5.223 ( 1.430 1.430 -1.630) 2.598 5.316 ( 0.394 0.394 2.014) 2.090 5.394 ( -2.369 -2.369 -0.988) 3.493 5.642 ( 0.831 0.831 -0.213) 1.194 5.836 ( 7.797 7.797 -3.324) 11.517 6.329 ( -0.480 -0.480 1.571) 1.711 8.769 ( -5.785 -5.785 3.581) 8.931 8.903 ( 0.157 0.157 -0.956) 0.981 10.314 ( -20.763 -20.763 0.192) 29.364 11.013 ( -25.885 -25.885 -0.896) 36.618 13.696 ( 25.947 25.947 -3.178) 36.832 14.388 ( 12.592 12.592 1.013) 17.837 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 9.490 6.059 -0.204) 11.261 2.232 ( 5.752 6.668 0.127) 8.807 2.295 ( 17.278 12.501 -1.795) 21.401 2.726 ( 9.415 11.329 -0.041) 14.730 2.971 ( 4.855 8.628 1.245) 9.978 3.305 ( -0.356 8.775 0.667) 8.807 3.349 ( 1.959 -3.218 -0.057) 3.768 3.422 ( -0.235 5.966 -0.447) 5.987 3.634 ( 2.094 -2.805 1.524) 3.818 3.994 ( -4.728 5.689 0.569) 7.419 5.110 ( 4.371 4.764 -0.022) 6.465 5.164 ( 2.163 5.305 1.693) 5.973 5.245 ( 1.217 4.923 -1.867) 5.404 5.392 ( 7.245 -1.255 1.064) 7.430 5.401 ( 3.392 -2.590 0.505) 4.297 5.684 ( 2.938 4.474 -1.562) 5.576 5.992 ( 6.952 5.235 -1.558) 8.841 6.314 ( -1.149 1.572 1.287) 2.334 8.739 ( 3.437 -14.293 1.455) 14.772 8.978 ( 6.686 -7.791 0.229) 10.269 9.905 ( -18.830 -18.317 -0.960) 26.287 10.479 ( -25.946 -29.490 -0.670) 39.285 14.161 ( 19.136 24.281 -2.346) 31.004 14.597 ( 7.512 15.637 1.342) 17.400 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 8.273 4.963 1.850) 9.823 2.311 ( 2.098 4.172 0.617) 4.710 2.642 ( 14.575 10.876 -0.148) 18.186 2.829 ( 1.345 10.877 4.223) 11.745 3.039 ( 2.055 9.250 -3.598) 10.136 3.272 ( -4.350 8.811 -0.022) 9.827 3.429 ( 6.984 0.578 -0.225) 7.011 3.445 ( 3.202 2.230 -1.741) 4.273 3.615 ( -3.133 -3.055 1.004) 4.490 3.845 ( -9.369 6.277 -0.350) 11.283 5.112 ( -0.181 4.173 0.277) 4.186 5.167 ( -1.992 2.508 0.864) 3.317 5.350 ( 6.353 2.877 -0.333) 6.982 5.449 ( 1.862 -2.332 -0.136) 2.988 5.587 ( 8.570 3.484 0.430) 9.261 5.734 ( 1.226 5.674 -1.485) 5.992 6.116 ( 5.172 3.531 -0.283) 6.269 6.276 ( -2.612 2.524 1.008) 3.770 8.905 ( 12.112 -18.339 -0.563) 21.984 9.175 ( 12.511 -17.515 1.074) 21.551 9.539 ( -16.905 -17.793 -1.196) 24.572 9.957 ( -24.460 -30.426 -0.199) 39.039 14.480 ( 11.966 22.573 -1.190) 25.576 14.690 ( 1.484 18.288 1.000) 18.375 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( -3.583 3.962 1.709) 5.608 2.299 ( 3.583 3.962 1.709) 5.608 2.821 ( -2.691 9.949 3.699) 10.950 2.821 ( 2.691 9.949 3.699) 10.950 3.130 ( -7.599 9.243 -4.019) 12.623 3.130 ( 7.599 9.243 -4.019) 12.623 3.530 ( -4.365 -1.617 0.384) 4.671 3.530 ( 4.365 -1.617 0.384) 4.671 3.630 ( -10.863 5.183 -1.036) 12.080 3.630 ( 10.863 5.183 -1.036) 12.080 5.127 ( -1.550 3.357 0.512) 3.733 5.127 ( 1.550 3.357 0.512) 3.733 5.446 ( -2.513 0.194 0.031) 2.521 5.446 ( 2.513 0.194 0.031) 2.521 5.713 ( -3.504 4.858 -0.804) 6.043 5.713 ( 3.504 4.858 -0.804) 6.043 6.208 ( -3.884 2.886 0.569) 4.873 6.208 ( 3.884 2.886 0.569) 4.873 9.202 ( -15.905 -18.093 -1.341) 24.127 9.202 ( 15.905 -18.093 -1.341) 24.127 9.500 ( -19.305 -26.655 0.765) 32.920 9.500 ( 19.305 -26.655 0.765) 32.920 14.654 ( -5.044 20.602 0.053) 21.211 14.654 ( 5.044 20.602 0.053) 21.211 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 7.942 7.942 0.812) 11.260 2.330 ( 3.757 3.757 0.836) 5.379 2.592 ( 15.201 15.201 -0.831) 21.514 2.953 ( 9.421 9.421 -1.439) 13.400 3.127 ( 6.002 6.002 2.622) 8.883 3.281 ( -1.340 -1.340 -0.198) 1.905 3.447 ( 3.602 3.602 -1.431) 5.291 3.449 ( -1.690 -1.690 1.778) 2.979 3.611 ( -0.266 -0.266 -0.384) 0.538 4.028 ( -2.390 -2.390 0.499) 3.417 5.205 ( 3.483 3.483 0.478) 4.949 5.253 ( 3.022 3.022 2.091) 4.758 5.276 ( 0.591 0.591 0.215) 0.863 5.338 ( -1.299 -1.299 0.222) 1.851 5.526 ( 10.872 10.872 -2.675) 15.606 5.794 ( 5.274 5.274 -0.725) 7.494 6.100 ( 4.905 4.905 -0.863) 6.990 6.334 ( 0.152 0.152 1.285) 1.303 8.525 ( -4.984 -4.984 0.443) 7.063 8.888 ( -1.812 -1.812 1.406) 2.923 9.523 ( -18.258 -18.258 -0.007) 25.821 9.893 ( -27.364 -27.364 -0.209) 38.700 14.593 ( 17.611 17.611 -1.905) 24.978 14.864 ( 10.183 10.183 1.648) 14.494 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 6.667 5.995 1.060) 9.028 2.390 ( 1.760 3.473 0.636) 3.946 2.884 ( 12.045 12.300 1.577) 17.287 3.054 ( 0.619 10.369 1.610) 10.511 3.188 ( 1.098 4.890 -2.042) 5.411 3.333 ( 2.623 -2.810 0.942) 3.958 3.399 ( 0.014 0.680 -0.076) 0.685 3.526 ( 3.814 1.538 -0.321) 4.125 3.583 ( -1.432 0.519 -2.066) 2.567 3.911 ( -8.336 -0.141 -0.091) 8.337 5.214 ( -0.390 5.615 0.744) 5.678 5.246 ( -1.801 4.901 1.549) 5.446 5.358 ( 5.000 -0.842 0.108) 5.071 5.391 ( 3.644 -2.713 0.536) 4.574 5.735 ( 8.542 9.317 -2.040) 12.804 5.872 ( 1.848 6.849 -0.733) 7.132 6.189 ( 3.864 3.250 -0.132) 5.051 6.316 ( -1.869 1.175 1.074) 2.455 8.553 ( 7.587 -13.214 -0.273) 15.240 8.902 ( 3.412 -10.402 2.255) 11.177 9.165 ( -16.884 -17.648 0.666) 24.433 9.375 ( -21.952 -26.001 0.491) 34.031 14.880 ( 10.293 16.121 -0.966) 19.151 15.009 ( 3.806 12.501 1.192) 13.122 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( -2.506 4.290 0.752) 5.025 2.386 ( 2.506 4.290 0.752) 5.025 3.033 ( -2.626 10.223 3.227) 11.037 3.033 ( 2.626 10.223 3.227) 11.037 3.257 ( -5.814 2.929 -1.384) 6.655 3.257 ( 5.814 2.929 -1.384) 6.655 3.482 ( -4.588 -1.424 -1.983) 5.197 3.482 ( 4.588 -1.424 -1.983) 5.197 3.714 ( -9.999 1.824 -0.332) 10.169 3.714 ( 9.999 1.824 -0.332) 10.169 5.218 ( -0.836 5.277 1.236) 5.484 5.218 ( 0.836 5.277 1.236) 5.484 5.424 ( -0.862 -1.503 0.238) 1.749 5.424 ( 0.862 -1.503 0.238) 1.749 5.858 ( -3.301 8.117 -1.233) 8.849 5.858 ( 3.301 8.117 -1.233) 8.849 6.262 ( -3.220 2.061 0.571) 3.865 6.262 ( 3.220 2.061 0.571) 3.865 8.812 ( -16.491 -17.785 -0.239) 24.255 8.812 ( 16.491 -17.785 -0.239) 24.255 9.041 ( -10.647 -18.745 2.126) 21.662 9.041 ( 10.647 -18.745 2.126) 21.662 15.017 ( -3.073 14.461 0.196) 14.785 15.017 ( 3.073 14.461 0.196) 14.785 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 4.753 4.753 0.635) 6.752 2.451 ( 2.227 2.227 0.690) 3.225 3.126 ( 10.462 10.462 2.658) 15.032 3.186 ( 1.224 1.224 -1.341) 2.189 3.220 ( -1.570 -1.570 -0.358) 2.249 3.332 ( 3.926 3.926 0.962) 5.634 3.407 ( 1.093 1.093 0.841) 1.760 3.528 ( -1.210 -1.210 -2.091) 2.703 3.607 ( 2.091 2.091 -2.494) 3.868 3.846 ( -5.733 -5.733 -0.408) 8.118 5.306 ( 1.679 1.679 1.384) 2.749 5.323 ( 0.550 0.550 1.127) 1.370 5.364 ( 2.578 2.578 0.848) 3.744 5.373 ( 2.402 2.402 2.386) 4.151 5.914 ( 7.209 7.209 -2.507) 10.499 5.985 ( 3.690 3.690 -1.292) 5.376 6.245 ( 2.282 2.282 0.119) 3.230 6.320 ( -0.826 -0.826 0.917) 1.485 8.412 ( -0.204 -0.204 0.208) 0.356 8.739 ( -5.070 -5.070 3.057) 7.795 8.850 ( -13.227 -13.227 2.593) 18.885 8.898 ( -19.099 -19.099 0.526) 27.015 15.137 ( 8.820 8.820 -0.422) 12.481 15.197 ( 5.748 5.748 0.894) 8.178 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( -1.123 3.215 0.603) 3.459 2.466 ( 1.123 3.215 0.603) 3.459 3.182 ( -0.316 1.845 -0.062) 1.873 3.182 ( 0.316 1.845 -0.062) 1.873 3.312 ( -5.798 5.637 2.540) 8.476 3.312 ( 5.798 5.637 2.540) 8.476 3.475 ( -3.806 -0.045 -3.442) 5.132 3.475 ( 3.806 -0.045 -3.442) 5.132 3.705 ( -7.003 -2.250 -0.644) 7.383 3.705 ( 7.003 -2.250 -0.644) 7.383 5.316 ( -0.342 3.222 1.612) 3.619 5.316 ( 0.342 3.222 1.612) 3.619 5.409 ( -0.282 0.484 1.841) 1.925 5.409 ( 0.282 0.484 1.841) 1.925 6.008 ( -1.715 5.744 -2.015) 6.324 6.008 ( 1.715 5.744 -2.015) 6.324 6.289 ( -1.962 0.554 0.511) 2.102 6.289 ( 1.962 0.554 0.511) 2.102 8.540 ( -12.172 -7.924 0.837) 14.548 8.540 ( 12.172 -7.924 0.837) 14.548 8.713 ( -2.869 -12.886 2.984) 13.534 8.713 ( 2.869 -12.886 2.984) 13.534 15.242 ( -1.435 7.368 0.276) 7.512 15.242 ( 1.435 7.368 0.276) 7.512 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 0.000 0.000 0.685) 0.685 2.502 ( 0.000 0.000 0.685) 0.685 3.180 ( 0.000 0.000 -0.261) 0.261 3.180 ( 0.000 0.000 -0.261) 0.261 3.422 ( 0.000 0.000 0.269) 0.269 3.422 ( 0.000 0.000 0.269) 0.269 3.455 ( -0.000 -0.000 -1.020) 1.020 3.455 ( 0.000 0.000 -1.020) 1.020 3.666 ( 0.000 0.000 -1.317) 1.317 3.666 ( 0.000 0.000 -1.317) 1.317 5.342 ( 0.000 0.000 1.697) 1.697 5.342 ( 0.000 0.000 1.697) 1.697 5.426 ( 0.000 0.000 2.615) 2.615 5.426 ( 0.000 0.000 2.615) 2.615 6.071 ( 0.000 0.000 -2.258) 2.258 6.071 ( 0.000 0.000 -2.258) 2.258 6.292 ( 0.000 0.000 0.457) 0.457 6.292 ( 0.000 0.000 0.457) 0.457 8.478 ( -0.000 -0.000 0.835) 0.835 8.478 ( 0.000 0.000 0.835) 0.835 8.556 ( 0.000 0.000 3.721) 3.721 8.556 ( 0.000 0.000 3.721) 3.721 15.318 ( 0.000 0.000 0.301) 0.301 15.318 ( 0.000 0.000 0.301) 0.301 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.931 ( -0.000 -0.000 0.000) 0.000 2.065 ( 0.000 0.000 -0.000) 0.000 2.652 ( -0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.616 ( -0.000 -0.000 0.000) 0.000 3.885 ( 0.000 -0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 5.420 ( -0.000 -0.000 0.000) 0.000 5.420 ( -0.000 -0.000 0.000) 0.000 5.607 ( 0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 -0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 8.948 ( -0.000 -0.000 0.000) 0.000 9.144 ( -0.000 0.000 0.000) 0.000 9.144 ( -0.000 -0.000 0.000) 0.000 12.745 ( 0.000 0.000 0.000) 0.000 12.745 ( 0.000 0.000 0.000) 0.000 15.664 ( 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: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 14.600 0.000 0.000) 14.600 1.217 ( 12.820 0.000 0.000) 12.820 1.365 ( -3.122 0.000 -0.000) 3.122 1.445 ( 3.454 0.000 0.000) 3.454 2.024 ( 8.705 0.000 0.000) 8.705 2.088 ( 6.613 0.000 -0.000) 6.613 2.655 ( 0.229 0.000 0.000) 0.229 2.906 ( 19.885 0.000 0.000) 19.885 3.607 ( -0.984 0.000 0.000) 0.984 3.752 ( 7.973 0.000 0.000) 7.973 3.832 ( 1.441 0.000 0.000) 1.441 4.574 ( 1.405 0.000 0.000) 1.405 4.748 ( 15.620 0.000 0.000) 15.620 5.313 ( -8.538 0.000 0.000) 8.538 5.408 ( -1.134 0.000 0.000) 1.134 5.622 ( 1.351 0.000 0.000) 1.351 5.660 ( -1.749 0.000 -0.000) 1.749 6.831 ( -11.962 0.000 0.000) 11.962 8.926 ( -1.269 0.000 0.000) 1.269 9.204 ( 5.804 0.000 0.000) 5.804 10.024 ( 64.305 0.000 0.000) 64.305 12.690 ( -5.398 0.000 0.000) 5.398 12.705 ( -6.525 0.000 0.000) 6.525 14.795 ( -67.753 0.000 0.000) 67.753 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 2.202 0.000 0.000) 2.202 1.438 ( 8.947 0.000 -0.000) 8.947 1.546 ( 6.292 0.000 -0.000) 6.292 1.570 ( 19.493 0.000 0.000) 19.493 2.260 ( 13.261 0.000 0.000) 13.261 2.384 ( 19.421 0.000 0.000) 19.421 2.659 ( 0.129 0.000 0.000) 0.129 3.331 ( 19.698 0.000 0.000) 19.698 3.574 ( -2.244 0.000 0.000) 2.244 3.727 ( -2.234 0.000 0.000) 2.234 4.154 ( 20.217 0.000 0.000) 20.217 4.617 ( 2.839 0.000 0.000) 2.839 5.110 ( 18.173 0.000 0.000) 18.173 5.172 ( -3.991 0.000 0.000) 3.991 5.373 ( -2.274 0.000 0.000) 2.274 5.652 ( 0.413 0.000 -0.000) 0.413 5.658 ( 2.170 0.000 0.000) 2.170 6.601 ( -10.515 0.000 0.000) 10.515 8.909 ( 0.137 0.000 0.000) 0.137 9.382 ( 11.475 0.000 0.000) 11.475 11.258 ( 52.050 0.000 0.000) 52.050 12.226 ( -43.458 0.000 0.000) 43.458 12.525 ( -10.597 0.000 0.000) 10.597 13.733 ( -23.524 0.000 0.000) 23.524 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 11.524 0.000 0.000) 11.524 1.636 ( 11.065 0.000 -0.000) 11.065 1.697 ( 8.167 0.000 0.000) 8.167 1.962 ( 17.770 0.000 0.000) 17.770 2.522 ( 11.070 0.000 0.000) 11.070 2.661 ( 0.211 0.000 0.000) 0.211 2.749 ( 13.779 0.000 0.000) 13.779 3.512 ( -3.904 0.000 0.000) 3.904 3.667 ( 12.222 0.000 0.000) 12.222 3.694 ( -1.110 0.000 -0.000) 1.110 4.568 ( 19.184 0.000 0.000) 19.184 4.690 ( 4.190 0.000 0.000) 4.190 5.167 ( 3.784 0.000 0.000) 3.784 5.315 ( -3.394 0.000 0.000) 3.394 5.438 ( 12.096 0.000 0.000) 12.096 5.655 ( -0.591 0.000 -0.000) 0.591 5.732 ( 6.103 0.000 0.000) 6.103 6.405 ( -8.231 0.000 0.000) 8.231 8.953 ( 4.666 0.000 0.000) 4.666 9.672 ( 16.640 0.000 0.000) 16.640 11.272 ( -41.825 0.000 0.000) 41.825 12.156 ( 36.244 0.000 0.000) 36.244 12.257 ( -15.356 0.000 0.000) 15.356 13.591 ( 1.302 0.000 0.000) 1.302 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 17.720 0.000 0.000) 17.720 1.874 ( 8.948 0.000 0.000) 8.948 1.899 ( 14.162 0.000 0.000) 14.162 2.256 ( 9.308 0.000 0.000) 9.308 2.674 ( 3.135 0.000 0.000) 3.135 2.693 ( 4.234 0.000 0.000) 4.234 2.905 ( 1.252 0.000 -0.000) 1.252 3.411 ( -5.918 0.000 0.000) 5.918 3.682 ( 0.039 0.000 0.000) 0.039 3.818 ( 2.629 0.000 0.000) 2.629 4.787 ( 5.230 0.000 0.000) 5.230 4.924 ( 15.390 0.000 0.000) 15.390 5.234 ( -4.428 0.000 0.000) 4.428 5.320 ( 10.153 0.000 0.000) 10.153 5.587 ( 3.911 0.000 -0.000) 3.911 5.618 ( -2.921 0.000 0.000) 2.921 5.912 ( 9.694 0.000 0.000) 9.694 6.271 ( -4.884 0.000 0.000) 4.884 9.112 ( 10.839 0.000 0.000) 10.839 10.058 ( 20.703 0.000 0.000) 20.703 10.578 ( -26.689 0.000 0.000) 26.689 11.899 ( -19.364 0.000 0.000) 19.364 12.782 ( 25.308 0.000 0.000) 25.308 13.633 ( 1.333 0.000 0.000) 1.333 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 8.551 0.000 0.000) 8.551 2.175 ( 18.605 0.000 -0.000) 18.605 2.196 ( 14.125 0.000 0.000) 14.125 2.317 ( -2.249 0.000 0.000) 2.249 2.651 ( -4.954 0.000 0.000) 4.954 2.818 ( -9.022 0.000 -0.000) 9.022 2.857 ( 10.566 0.000 0.000) 10.566 3.267 ( -8.138 0.000 0.000) 8.138 3.698 ( 1.490 0.000 0.000) 1.490 3.807 ( -2.639 0.000 0.000) 2.639 4.901 ( 5.768 0.000 0.000) 5.768 5.134 ( -5.261 0.000 0.000) 5.261 5.202 ( 11.644 0.000 0.000) 11.644 5.504 ( 1.911 0.000 -0.000) 1.911 5.561 ( 1.788 0.000 0.000) 1.788 5.643 ( 1.714 0.000 0.000) 1.714 6.074 ( 5.583 0.000 0.000) 5.583 6.194 ( -2.771 0.000 0.000) 2.771 9.390 ( 15.719 0.000 0.000) 15.719 10.117 ( -19.543 0.000 0.000) 19.543 10.512 ( 23.108 0.000 0.000) 23.108 11.469 ( -22.242 0.000 0.000) 22.242 13.212 ( 16.781 0.000 0.000) 16.781 13.615 ( -3.460 0.000 0.000) 3.460 ======================= Grid point 519 (91/112) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( -6.759 0.000 0.000) 6.759 2.216 ( 6.759 0.000 0.000) 6.759 2.437 ( -5.132 0.000 -0.000) 5.132 2.437 ( 5.132 0.000 0.000) 5.132 2.580 ( -9.858 0.000 0.000) 9.858 2.580 ( 9.858 0.000 0.000) 9.858 3.077 ( -10.220 0.000 0.000) 10.220 3.077 ( 10.220 0.000 0.000) 10.220 3.744 ( -2.948 0.000 0.000) 2.948 3.744 ( 2.948 0.000 0.000) 2.948 5.020 ( -5.754 0.000 0.000) 5.754 5.020 ( 5.754 0.000 0.000) 5.754 5.401 ( -7.714 0.000 0.000) 7.714 5.401 ( 7.714 0.000 0.000) 7.714 5.646 ( -1.964 0.000 -0.000) 1.964 5.646 ( 1.964 0.000 0.000) 1.964 6.148 ( -2.211 0.000 0.000) 2.211 6.148 ( 2.211 0.000 0.000) 2.211 9.738 ( -17.744 0.000 0.000) 17.744 9.738 ( 17.744 0.000 0.000) 17.744 10.995 ( -23.594 0.000 0.000) 23.594 10.995 ( 23.594 0.000 0.000) 23.594 13.481 ( -9.640 0.000 0.000) 9.640 13.481 ( 9.640 0.000 0.000) 9.640 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -3.105 -3.105 0.000) 4.391 1.306 ( 11.397 11.397 0.000) 16.118 1.315 ( 5.979 5.979 -0.000) 8.456 1.556 ( 6.366 6.366 0.000) 9.002 2.093 ( 6.994 6.994 0.000) 9.891 2.208 ( 12.436 12.436 -0.000) 17.588 2.817 ( 7.343 7.343 0.000) 10.385 2.943 ( 9.373 9.373 0.000) 13.256 3.685 ( -4.175 -4.175 0.000) 5.904 3.713 ( 4.075 4.075 0.000) 5.763 3.851 ( 7.313 7.313 0.000) 10.342 4.718 ( 5.900 5.900 0.000) 8.343 4.809 ( 11.119 11.119 0.000) 15.725 5.263 ( -4.628 -4.628 0.000) 6.545 5.368 ( -2.323 -2.323 0.000) 3.285 5.625 ( 0.225 0.225 0.000) 0.319 5.665 ( 0.483 0.483 -0.000) 0.683 6.737 ( -7.725 -7.725 0.000) 10.924 8.861 ( -2.424 -2.424 0.000) 3.428 9.180 ( 0.058 0.058 0.000) 0.081 10.673 ( 48.892 48.892 0.000) 69.144 12.539 ( -9.977 -9.977 0.000) 14.110 12.683 ( -10.952 -10.952 0.000) 15.489 14.252 ( -39.844 -39.844 0.000) 56.348 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 4.831 -1.098 0.000) 4.954 1.436 ( 6.606 0.364 -0.000) 6.616 1.634 ( 18.866 6.865 -0.000) 20.076 1.678 ( 5.824 9.324 0.000) 10.994 2.304 ( 12.591 4.677 0.000) 13.432 2.553 ( 18.642 14.483 0.000) 23.607 2.834 ( -1.212 15.411 0.000) 15.458 3.303 ( 19.191 -2.467 0.000) 19.349 3.593 ( -3.230 -5.368 0.000) 6.265 3.726 ( -1.433 8.093 0.000) 8.218 4.173 ( 19.882 2.518 0.000) 20.041 4.770 ( 1.856 11.455 0.000) 11.604 5.151 ( 17.911 4.596 -0.000) 18.491 5.177 ( -2.509 0.551 0.000) 2.569 5.328 ( -1.899 -3.630 0.000) 4.097 5.633 ( 0.816 -2.291 0.000) 2.432 5.674 ( 0.236 1.512 0.000) 1.530 6.558 ( -8.994 -3.880 0.000) 9.795 8.861 ( 1.755 -3.587 0.000) 3.994 9.241 ( 6.469 -9.611 0.000) 11.585 11.667 ( 44.407 33.304 0.000) 55.508 12.031 ( -44.931 -19.457 0.000) 48.963 12.326 ( -13.713 -17.705 0.000) 22.394 13.750 ( -6.581 3.604 0.000) 7.503 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 13.789 2.297 0.000) 13.979 1.613 ( 10.797 -0.897 -0.000) 10.834 1.807 ( 6.886 8.850 0.000) 11.213 2.028 ( 18.496 5.800 0.000) 19.384 2.557 ( 10.676 3.583 0.000) 11.261 2.805 ( -1.429 13.267 0.000) 13.344 2.881 ( 11.761 11.235 0.000) 16.265 3.548 ( -1.623 -3.367 0.000) 3.737 3.638 ( 12.412 -2.608 0.000) 12.683 3.681 ( -2.665 6.409 -0.000) 6.941 4.585 ( 19.218 1.967 0.000) 19.319 4.813 ( 2.410 9.836 0.000) 10.127 5.188 ( 3.956 1.998 0.000) 4.432 5.284 ( -2.417 -2.571 0.000) 3.529 5.464 ( 10.449 2.517 0.000) 10.747 5.664 ( -1.422 0.538 -0.000) 1.521 5.691 ( 6.525 -3.617 0.000) 7.460 6.389 ( -7.084 -1.341 0.000) 7.210 8.925 ( 4.822 -2.427 0.000) 5.399 9.455 ( 14.126 -17.677 0.000) 22.628 11.131 ( -38.302 -13.254 0.000) 40.530 12.016 ( -16.817 -20.420 0.000) 26.454 12.462 ( 33.219 26.052 0.000) 42.216 13.766 ( 4.114 14.471 0.000) 15.044 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 18.727 4.478 0.000) 19.255 1.870 ( 13.667 -1.265 0.000) 13.725 1.960 ( 7.973 7.374 0.000) 10.860 2.351 ( 11.631 7.229 0.000) 13.694 2.701 ( 2.880 2.946 0.000) 4.120 2.793 ( 1.131 10.077 0.000) 10.140 3.012 ( 1.138 9.137 -0.000) 9.208 3.499 ( -4.017 5.017 0.000) 6.427 3.638 ( -0.769 -0.677 0.000) 1.025 3.791 ( 2.672 -2.433 0.000) 3.613 4.869 ( 3.378 6.804 0.000) 7.597 4.943 ( 15.206 1.976 0.000) 15.334 5.219 ( -3.521 -1.286 0.000) 3.748 5.342 ( 9.719 2.032 0.000) 9.930 5.580 ( 3.234 -0.934 -0.000) 3.366 5.615 ( -3.262 -0.423 0.000) 3.289 5.891 ( 10.296 -1.540 -0.000) 10.411 6.274 ( -4.301 0.400 0.000) 4.320 9.077 ( 10.157 -3.323 0.000) 10.687 9.804 ( 19.433 -21.744 0.000) 29.162 10.487 ( -25.205 -8.611 0.000) 26.636 11.634 ( -20.254 -22.758 0.000) 30.466 13.046 ( 23.953 22.804 0.000) 33.072 13.840 ( 2.230 17.364 0.000) 17.507 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 7.510 4.638 -0.000) 8.827 2.137 ( 10.844 -2.208 -0.000) 11.066 2.240 ( 19.050 6.400 0.000) 20.096 2.473 ( 1.633 10.540 0.000) 10.666 2.678 ( -4.550 3.184 0.000) 5.553 2.827 ( -3.419 4.802 -0.000) 5.895 3.008 ( 3.936 10.428 0.000) 11.146 3.373 ( -7.991 9.196 0.000) 12.183 3.655 ( 2.001 -3.541 0.000) 4.067 3.780 ( -2.770 -2.516 0.000) 3.742 4.945 ( 4.153 3.765 0.000) 5.606 5.135 ( -4.556 0.038 0.000) 4.556 5.218 ( 11.404 1.573 0.000) 11.512 5.523 ( -0.146 1.811 -0.000) 1.817 5.551 ( 3.671 -0.976 0.000) 3.799 5.636 ( 2.041 -0.776 0.000) 2.184 6.061 ( 6.011 -0.897 0.000) 6.078 6.201 ( -2.923 0.826 0.000) 3.038 9.339 ( 15.013 -4.876 0.000) 15.785 10.045 ( -19.005 -6.927 0.000) 20.229 10.238 ( 22.444 -23.802 0.000) 32.715 11.191 ( -22.680 -24.206 0.000) 33.171 13.456 ( 16.070 21.095 0.000) 26.519 13.836 ( -2.916 18.823 0.000) 19.048 ======================= Grid point 545 (97/112) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( -2.425 1.122 0.000) 2.672 2.229 ( 2.425 1.122 0.000) 2.672 2.541 ( -4.784 8.872 -0.000) 10.079 2.541 ( 4.784 8.872 0.000) 10.079 2.609 ( -13.570 3.974 0.000) 14.140 2.609 ( 13.570 3.974 -0.000) 14.140 3.183 ( -10.016 9.334 0.000) 13.692 3.183 ( 10.016 9.334 0.000) 13.692 3.711 ( -3.359 -2.958 0.000) 4.476 3.711 ( 3.359 -2.958 0.000) 4.476 5.038 ( -4.733 1.495 0.000) 4.964 5.038 ( 4.733 1.495 0.000) 4.964 5.411 ( -7.436 0.961 0.000) 7.498 5.411 ( 7.436 0.961 0.000) 7.498 5.645 ( -1.765 -0.118 -0.000) 1.769 5.645 ( 1.765 -0.118 0.000) 1.769 6.146 ( -2.816 0.066 0.000) 2.817 6.146 ( 2.816 0.066 0.000) 2.817 9.675 ( -17.267 -6.052 0.000) 18.296 9.675 ( 17.267 -6.052 0.000) 18.297 10.713 ( -23.488 -24.606 0.000) 34.017 10.713 ( 23.488 -24.606 0.000) 34.017 13.713 ( -9.133 19.937 0.000) 21.930 13.713 ( 9.133 19.937 0.000) 21.930 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 7.982 7.982 0.000) 11.288 1.483 ( 4.783 4.783 -0.000) 6.764 1.857 ( 7.607 7.607 -0.000) 10.758 1.860 ( 14.620 14.620 0.000) 20.675 2.461 ( 10.204 10.204 0.000) 14.431 2.878 ( 14.977 14.977 0.000) 21.181 3.171 ( 8.718 8.718 0.000) 12.330 3.280 ( 7.212 7.212 0.000) 10.200 3.474 ( -4.368 -4.368 0.000) 6.178 3.893 ( 4.214 4.214 0.000) 5.960 4.324 ( 13.591 13.591 0.000) 19.221 4.952 ( 5.162 5.162 0.000) 7.300 5.197 ( 1.477 1.477 0.000) 2.089 5.258 ( -2.569 -2.569 0.000) 3.633 5.333 ( 12.487 12.487 0.000) 17.659 5.575 ( -2.664 -2.664 0.000) 3.768 5.691 ( -0.231 -0.231 0.000) 0.327 6.459 ( -5.276 -5.276 0.000) 7.462 8.820 ( 0.509 0.509 0.000) 0.720 9.087 ( -4.648 -4.648 0.000) 6.573 11.441 ( -34.315 -34.315 0.000) 48.529 11.937 ( -19.059 -19.059 0.000) 26.954 12.404 ( 35.481 35.481 0.000) 50.177 13.896 ( 9.494 9.494 0.000) 13.427 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 16.055 10.039 0.000) 18.935 1.639 ( 10.200 3.870 -0.000) 10.909 1.996 ( 6.240 8.497 0.000) 10.542 2.197 ( 17.079 10.642 0.000) 20.123 2.678 ( 9.500 8.103 0.000) 12.487 3.090 ( 2.726 11.587 0.000) 11.904 3.179 ( 2.046 16.924 0.000) 17.047 3.426 ( -0.477 -5.607 0.000) 5.627 3.573 ( 12.445 -3.370 0.000) 12.893 3.898 ( -2.615 10.469 0.000) 10.790 4.671 ( 17.947 7.167 0.000) 19.325 5.011 ( 1.236 8.343 0.000) 8.435 5.218 ( -0.544 -1.332 0.000) 1.439 5.260 ( 4.132 2.902 0.000) 5.049 5.495 ( 0.566 -2.832 0.000) 2.888 5.650 ( 12.054 3.360 0.000) 12.513 5.662 ( -2.430 -0.928 -0.000) 2.601 6.361 ( -4.015 -1.151 0.000) 4.177 8.873 ( 3.759 -2.121 0.000) 4.316 9.085 ( 5.508 -16.137 0.000) 17.051 10.765 ( -29.654 -21.052 0.000) 36.367 11.530 ( -20.805 -25.308 0.000) 32.762 13.071 ( 29.022 30.649 0.000) 42.209 14.094 ( 8.916 16.179 0.000) 18.473 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 12.829 2.782 -0.000) 13.127 1.986 ( 18.593 10.217 0.000) 21.215 2.128 ( 7.270 7.919 0.000) 10.750 2.517 ( 12.837 8.993 0.000) 15.673 2.807 ( 2.644 7.416 0.000) 7.873 3.066 ( -1.606 14.381 0.000) 14.471 3.227 ( 0.018 10.777 0.000) 10.777 3.449 ( 2.542 -5.430 0.000) 5.996 3.725 ( 2.585 -3.779 0.000) 4.578 3.807 ( -6.131 11.690 0.000) 13.200 5.010 ( 12.938 4.481 0.000) 13.692 5.021 ( 1.788 7.600 0.000) 7.808 5.195 ( -1.908 -0.637 0.000) 2.011 5.392 ( 7.859 2.121 -0.000) 8.140 5.528 ( 3.297 -4.453 -0.000) 5.540 5.607 ( -2.430 0.383 0.000) 2.460 5.889 ( 10.192 2.199 -0.000) 10.427 6.292 ( -2.873 1.456 0.000) 3.221 8.979 ( 7.333 -6.484 0.000) 9.789 9.307 ( 15.020 -23.535 0.000) 27.920 10.240 ( -21.907 -14.980 0.000) 26.539 11.080 ( -22.915 -29.330 0.000) 37.221 13.591 ( 21.625 27.926 0.000) 35.320 14.238 ( 4.686 19.699 0.000) 20.249 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 10.229 1.498 -0.000) 10.338 2.218 ( 5.191 5.223 0.000) 7.363 2.416 ( 18.248 9.935 0.000) 20.777 2.679 ( 2.981 9.490 0.000) 9.947 2.800 ( -2.306 8.652 0.000) 8.954 3.022 ( -5.684 12.665 0.000) 13.882 3.235 ( 4.459 10.796 0.000) 11.680 3.511 ( 2.359 -1.539 0.000) 2.816 3.655 ( -7.686 8.441 0.000) 11.416 3.711 ( -3.021 -4.000 -0.000) 5.013 5.031 ( 1.314 4.137 0.000) 4.341 5.140 ( -3.201 0.733 0.000) 3.284 5.269 ( 10.382 3.500 0.000) 10.956 5.509 ( 0.261 -2.600 0.000) 2.613 5.594 ( 2.964 4.676 -0.000) 5.537 5.608 ( 3.633 -1.777 0.000) 4.044 6.060 ( 6.461 1.252 0.000) 6.582 6.233 ( -3.059 2.248 0.000) 3.797 9.188 ( 12.891 -10.019 0.000) 16.326 9.670 ( 19.922 -28.447 0.000) 34.729 9.838 ( -17.813 -12.934 0.000) 22.013 10.596 ( -23.881 -31.485 0.000) 39.518 13.961 ( 14.428 25.955 0.000) 29.696 14.276 ( -1.148 22.142 0.000) 22.171 ======================= Grid point 571 (102/112) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( -1.826 2.087 0.000) 2.773 2.261 ( 1.826 2.087 0.000) 2.773 2.690 ( -2.900 7.182 0.000) 7.746 2.690 ( 2.900 7.182 0.000) 7.746 2.821 ( -9.945 13.673 0.000) 16.907 2.821 ( 9.945 13.673 -0.000) 16.907 3.408 ( -10.010 11.249 0.000) 15.058 3.408 ( 10.010 11.249 0.000) 15.058 3.634 ( -3.736 -4.234 0.000) 5.647 3.634 ( 3.736 -4.234 0.000) 5.647 5.075 ( -2.878 2.125 0.000) 3.578 5.075 ( 2.878 2.125 0.000) 3.578 5.437 ( -5.962 1.328 0.000) 6.108 5.437 ( 5.962 1.328 0.000) 6.108 5.647 ( -0.410 0.760 0.000) 0.864 5.647 ( 0.410 0.760 0.000) 0.864 6.163 ( -3.910 1.756 0.000) 4.287 6.163 ( 3.910 1.756 0.000) 4.287 9.491 ( -16.063 -11.833 0.000) 19.951 9.491 ( 16.063 -11.833 0.000) 19.951 10.113 ( -22.836 -31.307 0.000) 38.751 10.113 ( 22.836 -31.307 0.000) 38.751 14.187 ( -7.600 24.138 0.000) 25.306 14.187 ( 7.600 24.138 0.000) 25.306 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 8.833 8.833 0.000) 12.491 1.892 ( 16.292 16.292 0.000) 23.041 2.143 ( 5.971 5.971 0.000) 8.444 2.453 ( 13.663 13.663 0.000) 19.323 2.862 ( 8.664 8.664 0.000) 12.252 3.264 ( 5.129 5.129 0.000) 7.254 3.346 ( -2.069 -2.069 0.000) 2.926 3.442 ( 3.667 3.667 0.000) 5.186 3.547 ( 4.555 4.555 0.000) 6.441 4.033 ( 2.248 2.248 0.000) 3.179 4.885 ( 12.642 12.642 0.000) 17.879 5.149 ( 5.024 5.024 -0.000) 7.104 5.202 ( 0.261 0.261 0.000) 0.369 5.335 ( 3.316 3.316 -0.000) 4.689 5.386 ( -4.547 -4.547 0.000) 6.431 5.640 ( -0.403 -0.403 0.000) 0.570 5.801 ( 8.955 8.955 -0.000) 12.665 6.344 ( -0.608 -0.608 0.000) 0.861 8.806 ( -6.304 -6.304 0.000) 8.915 8.894 ( 0.364 0.364 0.000) 0.515 10.316 ( -21.734 -21.734 0.000) 30.737 11.004 ( -25.777 -25.777 0.000) 36.454 13.663 ( 26.280 26.280 0.000) 37.165 14.398 ( 12.906 12.906 0.000) 18.251 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 10.948 6.639 0.000) 12.804 2.227 ( 9.094 10.097 0.000) 13.589 2.282 ( 14.247 9.860 0.000) 17.326 2.722 ( 11.432 10.774 0.000) 15.709 2.987 ( 2.891 9.315 0.000) 9.753 3.312 ( 0.535 8.729 0.000) 8.745 3.348 ( 2.447 -4.249 0.000) 4.904 3.419 ( -2.640 6.836 0.000) 7.328 3.647 ( 1.847 -3.360 0.000) 3.834 4.000 ( -5.074 5.983 0.000) 7.845 5.110 ( 5.091 4.921 0.000) 7.080 5.197 ( 3.616 9.313 0.000) 9.990 5.209 ( -0.436 2.254 0.000) 2.296 5.391 ( 2.753 -2.156 0.000) 3.497 5.420 ( 7.527 -4.460 0.000) 8.749 5.666 ( 2.665 5.286 0.000) 5.920 5.976 ( 7.702 5.560 0.000) 9.499 6.327 ( -1.276 1.609 0.000) 2.054 8.754 ( 2.286 -14.670 0.000) 14.847 8.981 ( 7.267 -7.278 0.000) 10.284 9.895 ( -19.098 -17.999 0.000) 26.243 10.473 ( -25.794 -29.239 0.000) 38.990 14.136 ( 19.646 24.349 0.000) 31.286 14.610 ( 7.513 15.990 0.000) 17.667 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 8.744 4.342 0.000) 9.763 2.317 ( 2.430 4.280 0.000) 4.922 2.640 ( 16.418 11.976 0.000) 20.322 2.876 ( 3.043 9.759 0.000) 10.222 3.001 ( -0.009 9.778 0.000) 9.778 3.267 ( -6.833 9.697 0.000) 11.863 3.424 ( 5.950 7.159 0.000) 9.309 3.432 ( 5.049 -4.332 -0.000) 6.653 3.625 ( -3.253 -4.039 0.000) 5.187 3.841 ( -9.959 7.012 0.000) 12.180 5.115 ( -0.167 4.358 0.000) 4.361 5.176 ( -2.296 2.999 0.000) 3.777 5.346 ( 7.007 2.808 0.000) 7.549 5.448 ( 2.006 -2.989 0.000) 3.600 5.593 ( 7.689 1.873 0.000) 7.914 5.717 ( 1.493 7.021 0.000) 7.178 6.114 ( 5.695 3.579 0.000) 6.727 6.286 ( -2.757 2.597 0.000) 3.788 8.899 ( 11.329 -18.208 0.000) 21.445 9.186 ( 12.712 -16.906 0.000) 21.152 9.526 ( -17.000 -16.944 0.000) 24.002 9.955 ( -24.065 -30.019 0.000) 38.474 14.468 ( 12.598 22.585 0.000) 25.861 14.700 ( 1.145 18.522 0.000) 18.557 ======================= Grid point 597 (106/112) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( -2.955 3.273 0.000) 4.410 2.316 ( 2.955 3.273 0.000) 4.410 2.867 ( -4.184 9.762 0.000) 10.621 2.867 ( 4.184 9.762 0.000) 10.621 3.081 ( -9.064 10.572 0.000) 13.926 3.081 ( 9.064 10.572 -0.000) 13.926 3.536 ( -4.737 -3.536 0.000) 5.911 3.536 ( 4.737 -3.536 0.000) 5.911 3.617 ( -10.977 6.842 0.000) 12.935 3.617 ( 10.977 6.842 0.000) 12.935 5.132 ( -1.711 3.697 0.000) 4.074 5.132 ( 1.711 3.697 0.000) 4.074 5.447 ( -2.495 -0.619 0.000) 2.571 5.447 ( 2.495 -0.619 0.000) 2.571 5.705 ( -2.951 5.243 0.000) 6.017 5.705 ( 2.951 5.243 0.000) 6.017 6.214 ( -4.180 2.907 0.000) 5.091 6.214 ( 4.180 2.907 0.000) 5.091 9.188 ( -15.851 -17.589 0.000) 23.678 9.188 ( 15.851 -17.589 0.000) 23.678 9.509 ( -18.866 -25.922 0.000) 32.061 9.509 ( 18.866 -25.922 0.000) 32.061 14.655 ( -5.624 20.690 0.000) 21.441 14.655 ( 5.624 20.690 0.000) 21.441 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 8.244 8.244 0.000) 11.659 2.339 ( 3.671 3.671 0.000) 5.192 2.583 ( 16.193 16.193 0.000) 22.901 2.938 ( 9.381 9.381 0.000) 13.266 3.156 ( 5.733 5.733 0.000) 8.107 3.280 ( -1.431 -1.431 0.000) 2.023 3.432 ( 3.731 3.731 0.000) 5.276 3.466 ( -1.690 -1.690 0.000) 2.390 3.606 ( -1.199 -1.199 0.000) 1.696 4.033 ( -2.659 -2.659 0.000) 3.760 5.210 ( 3.787 3.787 0.000) 5.355 5.278 ( 2.965 2.965 0.000) 4.194 5.278 ( 0.152 0.152 0.000) 0.215 5.341 ( -1.152 -1.152 0.000) 1.629 5.495 ( 10.905 10.905 0.000) 15.422 5.786 ( 5.469 5.469 0.000) 7.735 6.091 ( 5.264 5.264 0.000) 7.444 6.347 ( 0.111 0.111 0.000) 0.158 8.530 ( -5.470 -5.470 0.000) 7.735 8.902 ( -1.259 -1.259 0.000) 1.780 9.523 ( -17.695 -17.695 0.000) 25.024 9.890 ( -27.159 -27.159 0.000) 38.408 14.574 ( 17.973 17.973 0.000) 25.417 14.881 ( 10.136 10.136 0.000) 14.334 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 6.599 5.671 0.000) 8.701 2.396 ( 1.698 3.526 0.000) 3.913 2.901 ( 13.728 12.983 0.000) 18.894 3.068 ( 2.706 8.177 0.000) 8.613 3.171 ( -1.084 6.264 0.000) 6.357 3.349 ( 5.804 -3.412 0.000) 6.733 3.389 ( -5.495 2.354 0.000) 5.978 3.522 ( 4.958 2.134 0.000) 5.398 3.562 ( -2.006 -1.470 0.000) 2.487 3.910 ( -8.616 -0.299 0.000) 8.622 5.221 ( -0.190 5.917 0.000) 5.920 5.263 ( -1.957 5.013 0.000) 5.381 5.359 ( 5.037 -0.569 0.000) 5.069 5.397 ( 3.487 -1.762 0.000) 3.907 5.713 ( 9.053 8.543 0.000) 12.448 5.864 ( 1.696 6.748 0.000) 6.958 6.188 ( 4.214 3.349 0.000) 5.383 6.327 ( -2.034 1.161 0.000) 2.342 8.550 ( 7.382 -13.029 0.000) 14.975 8.925 ( 3.661 -9.862 0.000) 10.520 9.171 ( -17.065 -16.658 0.000) 23.847 9.381 ( -21.220 -25.782 0.000) 33.391 14.870 ( 10.850 16.323 0.000) 19.600 15.021 ( 3.416 12.465 0.000) 12.925 ======================= Grid point 623 (109/112) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( -2.340 4.049 0.000) 4.676 2.393 ( 2.340 4.049 0.000) 4.676 3.070 ( -2.177 9.201 0.000) 9.455 3.070 ( 2.177 9.201 0.000) 9.455 3.239 ( -8.068 5.103 0.000) 9.546 3.239 ( 8.068 5.103 -0.000) 9.547 3.463 ( -5.063 -2.881 0.000) 5.825 3.463 ( 5.063 -2.881 0.000) 5.825 3.710 ( -10.064 1.799 0.000) 10.223 3.710 ( 10.064 1.799 0.000) 10.223 5.231 ( -1.081 5.631 0.000) 5.734 5.231 ( 1.081 5.631 0.000) 5.734 5.427 ( -0.974 -0.827 0.000) 1.278 5.427 ( 0.974 -0.827 0.000) 1.278 5.846 ( -3.655 7.618 0.000) 8.450 5.846 ( 3.655 7.618 0.000) 8.450 6.268 ( -3.526 2.044 0.000) 4.076 6.268 ( 3.526 2.044 0.000) 4.076 8.810 ( -16.757 -17.163 0.000) 23.987 8.810 ( 16.757 -17.163 0.000) 23.987 9.063 ( -10.200 -18.199 0.000) 20.863 9.063 ( 10.200 -18.199 0.000) 20.863 15.019 ( -3.648 14.516 0.000) 14.967 15.019 ( 3.648 14.516 0.000) 14.967 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 4.649 4.649 0.000) 6.575 2.458 ( 2.219 2.219 0.000) 3.138 3.155 ( 11.079 11.079 0.000) 15.668 3.173 ( 1.632 1.632 0.000) 2.307 3.217 ( -1.562 -1.562 0.000) 2.208 3.346 ( 3.579 3.579 0.000) 5.061 3.415 ( 0.387 0.387 0.000) 0.548 3.500 ( -2.813 -2.813 0.000) 3.978 3.583 ( 2.910 2.910 0.000) 4.116 3.842 ( -5.824 -5.824 0.000) 8.237 5.320 ( 1.833 1.833 0.000) 2.592 5.335 ( 0.737 0.737 0.000) 1.042 5.373 ( 3.264 3.264 0.000) 4.615 5.399 ( 2.473 2.473 0.000) 3.497 5.887 ( 7.324 7.324 0.000) 10.358 5.972 ( 3.310 3.310 0.000) 4.681 6.247 ( 2.430 2.430 0.000) 3.437 6.329 ( -0.971 -0.971 0.000) 1.373 8.414 ( 0.079 0.079 0.000) 0.112 8.771 ( -4.838 -4.838 0.000) 6.842 8.877 ( -12.673 -12.673 0.000) 17.923 8.903 ( -18.956 -18.956 0.000) 26.808 15.133 ( 9.149 9.149 0.000) 12.938 15.207 ( 5.500 5.500 0.000) 7.778 ======================= Grid point 649 (111/112) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( -1.177 3.259 0.000) 3.465 2.472 ( 1.177 3.259 0.000) 3.465 3.182 ( -0.635 0.896 0.000) 1.098 3.182 ( 0.635 0.896 0.000) 1.098 3.348 ( -6.884 6.611 0.000) 9.545 3.348 ( 6.884 6.611 0.000) 9.545 3.430 ( -3.883 -0.447 0.000) 3.909 3.430 ( 3.883 -0.447 0.000) 3.909 3.698 ( -7.359 -2.504 0.000) 7.773 3.698 ( 7.359 -2.504 0.000) 7.774 5.333 ( -0.337 3.235 0.000) 3.253 5.333 ( 0.337 3.235 0.000) 3.253 5.429 ( -0.697 1.306 0.000) 1.481 5.429 ( 0.697 1.306 0.000) 1.481 5.987 ( -2.096 5.457 0.000) 5.845 5.987 ( 2.096 5.457 0.000) 5.845 6.294 ( -2.177 0.517 0.000) 2.237 6.294 ( 2.177 0.517 0.000) 2.237 8.548 ( -12.474 -7.570 0.000) 14.591 8.548 ( 12.474 -7.570 0.000) 14.591 8.744 ( -2.558 -12.525 0.000) 12.784 8.744 ( 2.558 -12.525 0.000) 12.784 15.245 ( -1.786 7.393 0.000) 7.606 15.245 ( 1.786 7.393 0.000) 7.606 ======================= Grid point 687 (112/112) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.425 ( -0.000 -0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 -0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 8.486 ( -0.000 -0.000 0.000) 0.000 8.486 ( 0.000 0.000 0.000) 0.000 8.594 ( 0.000 0.000 0.000) 0.000 8.594 ( 0.000 0.000 0.000) 0.000 15.321 ( 0.000 0.000 0.000) 0.000 15.321 ( 0.000 0.000 0.000) 0.000 =================== 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 3/20736 10.0 606.485 606.485 547.934 0.000 0.000 0.000 3/20736 20.0 202.726 202.726 115.960 0.000 0.000 0.000 3/20736 30.0 108.476 108.476 49.094 0.000 0.000 0.000 3/20736 40.0 69.910 69.910 28.690 0.000 0.000 0.000 3/20736 50.0 49.851 49.851 19.545 0.000 0.000 0.000 3/20736 60.0 38.262 38.262 14.617 0.000 0.000 0.000 3/20736 70.0 30.969 30.969 11.621 0.000 0.000 0.000 3/20736 80.0 26.051 26.051 9.635 0.000 0.000 0.000 3/20736 90.0 22.545 22.545 8.231 0.000 0.000 0.000 3/20736 100.0 19.931 19.931 7.189 0.000 0.000 0.000 3/20736 110.0 17.909 17.909 6.385 0.000 0.000 0.000 3/20736 120.0 16.298 16.298 5.747 0.000 0.000 0.000 3/20736 130.0 14.980 14.980 5.229 0.000 0.000 0.000 3/20736 140.0 13.879 13.879 4.798 0.000 0.000 0.000 3/20736 150.0 12.944 12.944 4.435 0.000 0.000 0.000 3/20736 160.0 12.137 12.137 4.125 0.000 0.000 0.000 3/20736 170.0 11.432 11.432 3.856 0.000 0.000 0.000 3/20736 180.0 10.810 10.810 3.621 0.000 0.000 0.000 3/20736 190.0 10.256 10.256 3.414 0.000 0.000 0.000 3/20736 200.0 9.759 9.759 3.230 0.000 0.000 0.000 3/20736 210.0 9.310 9.310 3.066 0.000 0.000 0.000 3/20736 220.0 8.901 8.901 2.917 0.000 0.000 0.000 3/20736 230.0 8.529 8.529 2.783 0.000 0.000 0.000 3/20736 240.0 8.186 8.186 2.661 0.000 0.000 0.000 3/20736 250.0 7.871 7.871 2.549 0.000 0.000 0.000 3/20736 260.0 7.580 7.580 2.447 0.000 0.000 0.000 3/20736 270.0 7.309 7.309 2.352 0.000 0.000 0.000 3/20736 280.0 7.058 7.058 2.265 0.000 0.000 0.000 3/20736 290.0 6.823 6.823 2.184 0.000 0.000 0.000 3/20736 300.0 6.604 6.604 2.109 0.000 0.000 0.000 3/20736 310.0 6.398 6.398 2.039 0.000 0.000 0.000 3/20736 320.0 6.205 6.205 1.973 0.000 0.000 0.000 3/20736 330.0 6.023 6.023 1.912 0.000 0.000 0.000 3/20736 340.0 5.851 5.851 1.854 0.000 0.000 0.000 3/20736 350.0 5.689 5.689 1.800 0.000 0.000 0.000 3/20736 360.0 5.536 5.536 1.749 0.000 0.000 0.000 3/20736 370.0 5.391 5.391 1.700 0.000 0.000 0.000 3/20736 380.0 5.253 5.253 1.655 0.000 0.000 0.000 3/20736 390.0 5.122 5.122 1.612 0.000 0.000 0.000 3/20736 400.0 4.997 4.997 1.571 0.000 0.000 0.000 3/20736 410.0 4.878 4.878 1.532 0.000 0.000 0.000 3/20736 420.0 4.765 4.765 1.495 0.000 0.000 0.000 3/20736 430.0 4.657 4.657 1.459 0.000 0.000 0.000 3/20736 440.0 4.554 4.554 1.426 0.000 0.000 0.000 3/20736 450.0 4.455 4.455 1.394 0.000 0.000 0.000 3/20736 460.0 4.360 4.360 1.363 0.000 0.000 0.000 3/20736 470.0 4.269 4.269 1.334 0.000 0.000 0.000 3/20736 480.0 4.182 4.182 1.305 0.000 0.000 0.000 3/20736 490.0 4.099 4.099 1.278 0.000 0.000 0.000 3/20736 500.0 4.018 4.018 1.253 0.000 0.000 0.000 3/20736 510.0 3.941 3.941 1.228 0.000 0.000 0.000 3/20736 520.0 3.866 3.866 1.204 0.000 0.000 0.000 3/20736 530.0 3.795 3.795 1.181 0.000 0.000 0.000 3/20736 540.0 3.726 3.726 1.159 0.000 0.000 0.000 3/20736 550.0 3.659 3.659 1.138 0.000 0.000 0.000 3/20736 560.0 3.595 3.595 1.117 0.000 0.000 0.000 3/20736 570.0 3.533 3.533 1.098 0.000 0.000 0.000 3/20736 580.0 3.473 3.473 1.078 0.000 0.000 0.000 3/20736 590.0 3.415 3.415 1.060 0.000 0.000 0.000 3/20736 600.0 3.359 3.359 1.042 0.000 0.000 0.000 3/20736 610.0 3.305 3.305 1.025 0.000 0.000 0.000 3/20736 620.0 3.252 3.252 1.008 0.000 0.000 0.000 3/20736 630.0 3.201 3.201 0.992 0.000 0.000 0.000 3/20736 640.0 3.152 3.152 0.977 0.000 0.000 0.000 3/20736 650.0 3.104 3.104 0.962 0.000 0.000 0.000 3/20736 660.0 3.058 3.058 0.947 0.000 0.000 0.000 3/20736 670.0 3.013 3.013 0.933 0.000 0.000 0.000 3/20736 680.0 2.969 2.969 0.919 0.000 0.000 0.000 3/20736 690.0 2.926 2.926 0.906 0.000 0.000 0.000 3/20736 700.0 2.885 2.885 0.893 0.000 0.000 0.000 3/20736 710.0 2.845 2.845 0.880 0.000 0.000 0.000 3/20736 720.0 2.806 2.806 0.868 0.000 0.000 0.000 3/20736 730.0 2.768 2.768 0.856 0.000 0.000 0.000 3/20736 740.0 2.731 2.731 0.844 0.000 0.000 0.000 3/20736 750.0 2.695 2.695 0.833 0.000 0.000 0.000 3/20736 760.0 2.660 2.660 0.822 0.000 0.000 0.000 3/20736 770.0 2.625 2.625 0.811 0.000 0.000 0.000 3/20736 780.0 2.592 2.592 0.801 0.000 0.000 0.000 3/20736 790.0 2.560 2.560 0.791 0.000 0.000 0.000 3/20736 800.0 2.528 2.528 0.781 0.000 0.000 0.000 3/20736 810.0 2.497 2.497 0.771 0.000 0.000 0.000 3/20736 820.0 2.467 2.467 0.762 0.000 0.000 0.000 3/20736 830.0 2.437 2.437 0.752 0.000 0.000 0.000 3/20736 840.0 2.409 2.409 0.743 0.000 0.000 0.000 3/20736 850.0 2.381 2.381 0.735 0.000 0.000 0.000 3/20736 860.0 2.353 2.353 0.726 0.000 0.000 0.000 3/20736 870.0 2.326 2.326 0.718 0.000 0.000 0.000 3/20736 880.0 2.300 2.300 0.709 0.000 0.000 0.000 3/20736 890.0 2.274 2.274 0.701 0.000 0.000 0.000 3/20736 900.0 2.249 2.249 0.694 0.000 0.000 0.000 3/20736 910.0 2.225 2.225 0.686 0.000 0.000 0.000 3/20736 920.0 2.201 2.201 0.679 0.000 0.000 0.000 3/20736 930.0 2.177 2.177 0.671 0.000 0.000 0.000 3/20736 940.0 2.154 2.154 0.664 0.000 0.000 0.000 3/20736 950.0 2.132 2.132 0.657 0.000 0.000 0.000 3/20736 960.0 2.110 2.110 0.650 0.000 0.000 0.000 3/20736 970.0 2.088 2.088 0.643 0.000 0.000 0.000 3/20736 980.0 2.067 2.067 0.637 0.000 0.000 0.000 3/20736 990.0 2.046 2.046 0.630 0.000 0.000 0.000 3/20736 1000.0 2.026 2.026 0.624 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:48:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|