----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:13:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.006601479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.006601479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.885827440000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 4 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 *5 As 0.50000000000000 0.00000000000000 0.67725219597719 74.922 6 As 0.00000000000000 0.50000000000000 0.32274780402281 74.922 *7 Nd 0.00000000000000 0.50000000000000 0.86756372177415 144.242 8 Nd 0.50000000000000 0.00000000000000 0.13243627822585 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.006601479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.006601479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.885827440000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 *3 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 3 4 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 4 *5 As 0.50000000000000 0.00000000000000 0.67725219597719 74.922 > 5 6 As 0.00000000000000 0.50000000000000 0.32274780402281 74.922 > 6 *7 Nd 0.00000000000000 0.50000000000000 0.86756372177415 144.242 > 7 8 Nd 0.50000000000000 0.00000000000000 0.13243627822585 144.242 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.019804439999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.019804439999996 0.000000000000000 c 0.000000000000000 0.000000000000000 17.771654880000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 2 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 2 *37 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 3 38 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 3 39 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 3 40 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 3 41 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 3 42 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 3 43 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 3 44 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 3 45 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 3 46 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 3 47 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 3 48 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 3 49 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 3 50 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 3 51 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 3 52 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 3 53 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 3 54 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 3 55 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 4 56 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 4 57 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 4 58 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 4 59 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 4 60 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 4 61 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 4 62 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 4 63 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 4 64 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 4 65 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 4 66 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 4 67 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 4 68 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 4 69 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 4 70 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 4 71 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 4 72 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 4 *73 As 0.16666666666667 0.00000000000000 0.33862609798860 74.922 > 5 74 As 0.50000000000000 0.00000000000000 0.33862609798860 74.922 > 5 75 As 0.83333333333333 0.00000000000000 0.33862609798860 74.922 > 5 76 As 0.16666666666667 0.33333333333333 0.33862609798860 74.922 > 5 77 As 0.50000000000000 0.33333333333333 0.33862609798860 74.922 > 5 78 As 0.83333333333333 0.33333333333333 0.33862609798860 74.922 > 5 79 As 0.16666666666667 0.66666666666667 0.33862609798860 74.922 > 5 80 As 0.50000000000000 0.66666666666667 0.33862609798860 74.922 > 5 81 As 0.83333333333333 0.66666666666667 0.33862609798860 74.922 > 5 82 As 0.16666666666667 0.00000000000000 0.83862609798860 74.922 > 5 83 As 0.50000000000000 0.00000000000000 0.83862609798860 74.922 > 5 84 As 0.83333333333333 0.00000000000000 0.83862609798860 74.922 > 5 85 As 0.16666666666667 0.33333333333333 0.83862609798860 74.922 > 5 86 As 0.50000000000000 0.33333333333333 0.83862609798860 74.922 > 5 87 As 0.83333333333333 0.33333333333333 0.83862609798860 74.922 > 5 88 As 0.16666666666667 0.66666666666667 0.83862609798860 74.922 > 5 89 As 0.50000000000000 0.66666666666667 0.83862609798860 74.922 > 5 90 As 0.83333333333333 0.66666666666667 0.83862609798860 74.922 > 5 91 As 0.00000000000000 0.16666666666667 0.16137390201140 74.922 > 6 92 As 0.33333333333333 0.16666666666667 0.16137390201140 74.922 > 6 93 As 0.66666666666667 0.16666666666667 0.16137390201140 74.922 > 6 94 As 0.00000000000000 0.50000000000000 0.16137390201140 74.922 > 6 95 As 0.33333333333333 0.50000000000000 0.16137390201140 74.922 > 6 96 As 0.66666666666667 0.50000000000000 0.16137390201140 74.922 > 6 97 As 0.00000000000000 0.83333333333333 0.16137390201140 74.922 > 6 98 As 0.33333333333333 0.83333333333333 0.16137390201140 74.922 > 6 99 As 0.66666666666667 0.83333333333333 0.16137390201140 74.922 > 6 100 As 0.00000000000000 0.16666666666667 0.66137390201140 74.922 > 6 101 As 0.33333333333333 0.16666666666667 0.66137390201140 74.922 > 6 102 As 0.66666666666667 0.16666666666667 0.66137390201140 74.922 > 6 103 As 0.00000000000000 0.50000000000000 0.66137390201140 74.922 > 6 104 As 0.33333333333333 0.50000000000000 0.66137390201140 74.922 > 6 105 As 0.66666666666667 0.50000000000000 0.66137390201140 74.922 > 6 106 As 0.00000000000000 0.83333333333333 0.66137390201140 74.922 > 6 107 As 0.33333333333333 0.83333333333333 0.66137390201140 74.922 > 6 108 As 0.66666666666667 0.83333333333333 0.66137390201140 74.922 > 6 *109 Nd 0.00000000000000 0.16666666666667 0.43378186088708 144.242 > 7 110 Nd 0.33333333333333 0.16666666666667 0.43378186088708 144.242 > 7 111 Nd 0.66666666666667 0.16666666666667 0.43378186088708 144.242 > 7 112 Nd 0.00000000000000 0.50000000000000 0.43378186088708 144.242 > 7 113 Nd 0.33333333333333 0.50000000000000 0.43378186088708 144.242 > 7 114 Nd 0.66666666666667 0.50000000000000 0.43378186088708 144.242 > 7 115 Nd 0.00000000000000 0.83333333333333 0.43378186088708 144.242 > 7 116 Nd 0.33333333333333 0.83333333333333 0.43378186088708 144.242 > 7 117 Nd 0.66666666666667 0.83333333333333 0.43378186088708 144.242 > 7 118 Nd 0.00000000000000 0.16666666666667 0.93378186088708 144.242 > 7 119 Nd 0.33333333333333 0.16666666666667 0.93378186088708 144.242 > 7 120 Nd 0.66666666666667 0.16666666666667 0.93378186088708 144.242 > 7 121 Nd 0.00000000000000 0.50000000000000 0.93378186088708 144.242 > 7 122 Nd 0.33333333333333 0.50000000000000 0.93378186088708 144.242 > 7 123 Nd 0.66666666666667 0.50000000000000 0.93378186088708 144.242 > 7 124 Nd 0.00000000000000 0.83333333333333 0.93378186088708 144.242 > 7 125 Nd 0.33333333333333 0.83333333333333 0.93378186088708 144.242 > 7 126 Nd 0.66666666666667 0.83333333333333 0.93378186088708 144.242 > 7 127 Nd 0.16666666666667 0.00000000000000 0.06621813911292 144.242 > 8 128 Nd 0.50000000000000 0.00000000000000 0.06621813911292 144.242 > 8 129 Nd 0.83333333333333 0.00000000000000 0.06621813911292 144.242 > 8 130 Nd 0.16666666666667 0.33333333333333 0.06621813911292 144.242 > 8 131 Nd 0.50000000000000 0.33333333333333 0.06621813911292 144.242 > 8 132 Nd 0.83333333333333 0.33333333333333 0.06621813911292 144.242 > 8 133 Nd 0.16666666666667 0.66666666666667 0.06621813911292 144.242 > 8 134 Nd 0.50000000000000 0.66666666666667 0.06621813911292 144.242 > 8 135 Nd 0.83333333333333 0.66666666666667 0.06621813911292 144.242 > 8 136 Nd 0.16666666666667 0.00000000000000 0.56621813911292 144.242 > 8 137 Nd 0.50000000000000 0.00000000000000 0.56621813911292 144.242 > 8 138 Nd 0.83333333333333 0.00000000000000 0.56621813911292 144.242 > 8 139 Nd 0.16666666666667 0.33333333333333 0.56621813911292 144.242 > 8 140 Nd 0.50000000000000 0.33333333333333 0.56621813911292 144.242 > 8 141 Nd 0.83333333333333 0.33333333333333 0.56621813911292 144.242 > 8 142 Nd 0.16666666666667 0.66666666666667 0.56621813911292 144.242 > 8 143 Nd 0.50000000000000 0.66666666666667 0.56621813911292 144.242 > 8 144 Nd 0.83333333333333 0.66666666666667 0.56621813911292 144.242 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.0973067 0.0000000 0.0000000 0.0000000 14.0973067 0.0000000 0.0000000 0.0000000 8.3874503 -------------------------- Born effective charges -------------------------- 1 O -3.0619686 0.0000000 0.0000000 0.0000000 -3.0619686 0.0000000 0.0000000 0.0000000 -3.9700174 2 O -3.0619686 0.0000000 0.0000000 0.0000000 -3.0619686 0.0000000 0.0000000 0.0000000 -3.9700174 3 Zn 2.1792503 0.0000000 0.0000000 0.0000000 2.1792503 0.0000000 0.0000000 0.0000000 0.8127445 4 Zn 2.1792503 0.0000000 0.0000000 0.0000000 2.1792503 0.0000000 0.0000000 0.0000000 0.8127445 5 As -4.0651110 0.0000000 0.0000000 0.0000000 -4.0651110 0.0000000 0.0000000 0.0000000 -1.9133967 6 As -4.0651110 0.0000000 0.0000000 0.0000000 -4.0651110 0.0000000 0.0000000 0.0000000 -1.9133967 7 Nd 4.9478293 0.0000000 0.0000000 0.0000000 4.9478293 0.0000000 0.0000000 0.0000000 5.0706696 8 Nd 4.9478293 0.0000000 0.0000000 0.0000000 4.9478293 0.0000000 0.0000000 0.0000000 5.0706696 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 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: 0.347 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.354 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:13:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:13:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.006601479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.006601479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.885827440000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 4 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 5 As 0.50000000000000 0.00000000000000 0.67725219597719 74.922 6 As 0.00000000000000 0.50000000000000 0.32274780402281 74.922 7 Nd 0.00000000000000 0.50000000000000 0.86756372177415 144.242 8 Nd 0.50000000000000 0.00000000000000 0.13243627822585 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.019804439999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.019804439999996 0.000000000000000 c 0.000000000000000 0.000000000000000 17.771654880000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 37 38 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 37 39 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 37 40 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 37 41 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 37 42 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 37 43 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 37 44 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 37 45 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 37 46 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 37 47 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 37 48 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 37 49 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 37 50 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 37 51 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 37 52 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 37 53 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 37 54 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 37 55 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 55 56 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 55 57 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 55 58 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 55 59 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 55 60 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 55 61 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 55 62 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 55 63 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 55 64 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 55 65 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 55 66 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 55 67 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 55 68 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 55 69 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 55 70 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 55 71 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 55 72 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 55 73 As 0.16666666666667 0.00000000000000 0.33862609798860 74.922 > 73 74 As 0.50000000000000 0.00000000000000 0.33862609798860 74.922 > 73 75 As 0.83333333333333 0.00000000000000 0.33862609798860 74.922 > 73 76 As 0.16666666666667 0.33333333333333 0.33862609798860 74.922 > 73 77 As 0.50000000000000 0.33333333333333 0.33862609798860 74.922 > 73 78 As 0.83333333333333 0.33333333333333 0.33862609798860 74.922 > 73 79 As 0.16666666666667 0.66666666666667 0.33862609798860 74.922 > 73 80 As 0.50000000000000 0.66666666666667 0.33862609798860 74.922 > 73 81 As 0.83333333333333 0.66666666666667 0.33862609798860 74.922 > 73 82 As 0.16666666666667 0.00000000000000 0.83862609798860 74.922 > 73 83 As 0.50000000000000 0.00000000000000 0.83862609798860 74.922 > 73 84 As 0.83333333333333 0.00000000000000 0.83862609798860 74.922 > 73 85 As 0.16666666666667 0.33333333333333 0.83862609798860 74.922 > 73 86 As 0.50000000000000 0.33333333333333 0.83862609798860 74.922 > 73 87 As 0.83333333333333 0.33333333333333 0.83862609798860 74.922 > 73 88 As 0.16666666666667 0.66666666666667 0.83862609798860 74.922 > 73 89 As 0.50000000000000 0.66666666666667 0.83862609798860 74.922 > 73 90 As 0.83333333333333 0.66666666666667 0.83862609798860 74.922 > 73 91 As 0.00000000000000 0.16666666666667 0.16137390201140 74.922 > 91 92 As 0.33333333333333 0.16666666666667 0.16137390201140 74.922 > 91 93 As 0.66666666666667 0.16666666666667 0.16137390201140 74.922 > 91 94 As 0.00000000000000 0.50000000000000 0.16137390201140 74.922 > 91 95 As 0.33333333333333 0.50000000000000 0.16137390201140 74.922 > 91 96 As 0.66666666666667 0.50000000000000 0.16137390201140 74.922 > 91 97 As 0.00000000000000 0.83333333333333 0.16137390201140 74.922 > 91 98 As 0.33333333333333 0.83333333333333 0.16137390201140 74.922 > 91 99 As 0.66666666666667 0.83333333333333 0.16137390201140 74.922 > 91 100 As 0.00000000000000 0.16666666666667 0.66137390201140 74.922 > 91 101 As 0.33333333333333 0.16666666666667 0.66137390201140 74.922 > 91 102 As 0.66666666666667 0.16666666666667 0.66137390201140 74.922 > 91 103 As 0.00000000000000 0.50000000000000 0.66137390201140 74.922 > 91 104 As 0.33333333333333 0.50000000000000 0.66137390201140 74.922 > 91 105 As 0.66666666666667 0.50000000000000 0.66137390201140 74.922 > 91 106 As 0.00000000000000 0.83333333333333 0.66137390201140 74.922 > 91 107 As 0.33333333333333 0.83333333333333 0.66137390201140 74.922 > 91 108 As 0.66666666666667 0.83333333333333 0.66137390201140 74.922 > 91 109 Nd 0.00000000000000 0.16666666666667 0.43378186088708 144.242 > 109 110 Nd 0.33333333333333 0.16666666666667 0.43378186088708 144.242 > 109 111 Nd 0.66666666666667 0.16666666666667 0.43378186088708 144.242 > 109 112 Nd 0.00000000000000 0.50000000000000 0.43378186088708 144.242 > 109 113 Nd 0.33333333333333 0.50000000000000 0.43378186088708 144.242 > 109 114 Nd 0.66666666666667 0.50000000000000 0.43378186088708 144.242 > 109 115 Nd 0.00000000000000 0.83333333333333 0.43378186088708 144.242 > 109 116 Nd 0.33333333333333 0.83333333333333 0.43378186088708 144.242 > 109 117 Nd 0.66666666666667 0.83333333333333 0.43378186088708 144.242 > 109 118 Nd 0.00000000000000 0.16666666666667 0.93378186088708 144.242 > 109 119 Nd 0.33333333333333 0.16666666666667 0.93378186088708 144.242 > 109 120 Nd 0.66666666666667 0.16666666666667 0.93378186088708 144.242 > 109 121 Nd 0.00000000000000 0.50000000000000 0.93378186088708 144.242 > 109 122 Nd 0.33333333333333 0.50000000000000 0.93378186088708 144.242 > 109 123 Nd 0.66666666666667 0.50000000000000 0.93378186088708 144.242 > 109 124 Nd 0.00000000000000 0.83333333333333 0.93378186088708 144.242 > 109 125 Nd 0.33333333333333 0.83333333333333 0.93378186088708 144.242 > 109 126 Nd 0.66666666666667 0.83333333333333 0.93378186088708 144.242 > 109 127 Nd 0.16666666666667 0.00000000000000 0.06621813911292 144.242 > 127 128 Nd 0.50000000000000 0.00000000000000 0.06621813911292 144.242 > 127 129 Nd 0.83333333333333 0.00000000000000 0.06621813911292 144.242 > 127 130 Nd 0.16666666666667 0.33333333333333 0.06621813911292 144.242 > 127 131 Nd 0.50000000000000 0.33333333333333 0.06621813911292 144.242 > 127 132 Nd 0.83333333333333 0.33333333333333 0.06621813911292 144.242 > 127 133 Nd 0.16666666666667 0.66666666666667 0.06621813911292 144.242 > 127 134 Nd 0.50000000000000 0.66666666666667 0.06621813911292 144.242 > 127 135 Nd 0.83333333333333 0.66666666666667 0.06621813911292 144.242 > 127 136 Nd 0.16666666666667 0.00000000000000 0.56621813911292 144.242 > 127 137 Nd 0.50000000000000 0.00000000000000 0.56621813911292 144.242 > 127 138 Nd 0.83333333333333 0.00000000000000 0.56621813911292 144.242 > 127 139 Nd 0.16666666666667 0.33333333333333 0.56621813911292 144.242 > 127 140 Nd 0.50000000000000 0.33333333333333 0.56621813911292 144.242 > 127 141 Nd 0.83333333333333 0.33333333333333 0.56621813911292 144.242 > 127 142 Nd 0.16666666666667 0.66666666666667 0.56621813911292 144.242 > 127 143 Nd 0.50000000000000 0.66666666666667 0.56621813911292 144.242 > 127 144 Nd 0.83333333333333 0.66666666666667 0.56621813911292 144.242 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.0973067 0.0000000 0.0000000 0.0000000 14.0973067 0.0000000 0.0000000 0.0000000 8.3874503 -------------------------- Born effective charges -------------------------- 1 O -3.0619686 0.0000000 0.0000000 0.0000000 -3.0619686 0.0000000 0.0000000 0.0000000 -3.9700174 2 O -3.0619686 0.0000000 0.0000000 0.0000000 -3.0619686 0.0000000 0.0000000 0.0000000 -3.9700174 3 Zn 2.1792503 0.0000000 0.0000000 0.0000000 2.1792503 0.0000000 0.0000000 0.0000000 0.8127445 4 Zn 2.1792503 0.0000000 0.0000000 0.0000000 2.1792503 0.0000000 0.0000000 0.0000000 0.8127445 5 As -4.0651110 0.0000000 0.0000000 0.0000000 -4.0651110 0.0000000 0.0000000 0.0000000 -1.9133967 6 As -4.0651110 0.0000000 0.0000000 0.0000000 -4.0651110 0.0000000 0.0000000 0.0000000 -1.9133967 7 Nd 4.9478293 0.0000000 0.0000000 0.0000000 4.9478293 0.0000000 0.0000000 0.0000000 5.0706696 8 Nd 4.9478293 0.0000000 0.0000000 0.0000000 4.9478293 0.0000000 0.0000000 0.0000000 5.0706696 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:13:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:13:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.006601479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.006601479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.885827440000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 4 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 5 As 0.50000000000000 0.00000000000000 0.67725219597719 74.922 6 As 0.00000000000000 0.50000000000000 0.32274780402281 74.922 7 Nd 0.00000000000000 0.50000000000000 0.86756372177415 144.242 8 Nd 0.50000000000000 0.00000000000000 0.13243627822585 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.019804439999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.019804439999996 0.000000000000000 c 0.000000000000000 0.000000000000000 17.771654880000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 37 38 Zn 0.33333333333333 0.00000000000000 0.25000000000000 65.380 > 37 39 Zn 0.66666666666667 0.00000000000000 0.25000000000000 65.380 > 37 40 Zn 0.00000000000000 0.33333333333333 0.25000000000000 65.380 > 37 41 Zn 0.33333333333333 0.33333333333333 0.25000000000000 65.380 > 37 42 Zn 0.66666666666667 0.33333333333333 0.25000000000000 65.380 > 37 43 Zn 0.00000000000000 0.66666666666667 0.25000000000000 65.380 > 37 44 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 37 45 Zn 0.66666666666667 0.66666666666667 0.25000000000000 65.380 > 37 46 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 37 47 Zn 0.33333333333333 0.00000000000000 0.75000000000000 65.380 > 37 48 Zn 0.66666666666667 0.00000000000000 0.75000000000000 65.380 > 37 49 Zn 0.00000000000000 0.33333333333333 0.75000000000000 65.380 > 37 50 Zn 0.33333333333333 0.33333333333333 0.75000000000000 65.380 > 37 51 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 37 52 Zn 0.00000000000000 0.66666666666667 0.75000000000000 65.380 > 37 53 Zn 0.33333333333333 0.66666666666667 0.75000000000000 65.380 > 37 54 Zn 0.66666666666667 0.66666666666667 0.75000000000000 65.380 > 37 55 Zn 0.16666666666667 0.16666666666667 0.25000000000000 65.380 > 55 56 Zn 0.50000000000000 0.16666666666667 0.25000000000000 65.380 > 55 57 Zn 0.83333333333333 0.16666666666667 0.25000000000000 65.380 > 55 58 Zn 0.16666666666667 0.50000000000000 0.25000000000000 65.380 > 55 59 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 55 60 Zn 0.83333333333333 0.50000000000000 0.25000000000000 65.380 > 55 61 Zn 0.16666666666667 0.83333333333333 0.25000000000000 65.380 > 55 62 Zn 0.50000000000000 0.83333333333333 0.25000000000000 65.380 > 55 63 Zn 0.83333333333333 0.83333333333333 0.25000000000000 65.380 > 55 64 Zn 0.16666666666667 0.16666666666667 0.75000000000000 65.380 > 55 65 Zn 0.50000000000000 0.16666666666667 0.75000000000000 65.380 > 55 66 Zn 0.83333333333333 0.16666666666667 0.75000000000000 65.380 > 55 67 Zn 0.16666666666667 0.50000000000000 0.75000000000000 65.380 > 55 68 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 55 69 Zn 0.83333333333333 0.50000000000000 0.75000000000000 65.380 > 55 70 Zn 0.16666666666667 0.83333333333333 0.75000000000000 65.380 > 55 71 Zn 0.50000000000000 0.83333333333333 0.75000000000000 65.380 > 55 72 Zn 0.83333333333333 0.83333333333333 0.75000000000000 65.380 > 55 73 As 0.16666666666667 0.00000000000000 0.33862609798860 74.922 > 73 74 As 0.50000000000000 0.00000000000000 0.33862609798860 74.922 > 73 75 As 0.83333333333333 0.00000000000000 0.33862609798860 74.922 > 73 76 As 0.16666666666667 0.33333333333333 0.33862609798860 74.922 > 73 77 As 0.50000000000000 0.33333333333333 0.33862609798860 74.922 > 73 78 As 0.83333333333333 0.33333333333333 0.33862609798860 74.922 > 73 79 As 0.16666666666667 0.66666666666667 0.33862609798860 74.922 > 73 80 As 0.50000000000000 0.66666666666667 0.33862609798860 74.922 > 73 81 As 0.83333333333333 0.66666666666667 0.33862609798860 74.922 > 73 82 As 0.16666666666667 0.00000000000000 0.83862609798860 74.922 > 73 83 As 0.50000000000000 0.00000000000000 0.83862609798860 74.922 > 73 84 As 0.83333333333333 0.00000000000000 0.83862609798860 74.922 > 73 85 As 0.16666666666667 0.33333333333333 0.83862609798860 74.922 > 73 86 As 0.50000000000000 0.33333333333333 0.83862609798860 74.922 > 73 87 As 0.83333333333333 0.33333333333333 0.83862609798860 74.922 > 73 88 As 0.16666666666667 0.66666666666667 0.83862609798860 74.922 > 73 89 As 0.50000000000000 0.66666666666667 0.83862609798860 74.922 > 73 90 As 0.83333333333333 0.66666666666667 0.83862609798860 74.922 > 73 91 As 0.00000000000000 0.16666666666667 0.16137390201140 74.922 > 91 92 As 0.33333333333333 0.16666666666667 0.16137390201140 74.922 > 91 93 As 0.66666666666667 0.16666666666667 0.16137390201140 74.922 > 91 94 As 0.00000000000000 0.50000000000000 0.16137390201140 74.922 > 91 95 As 0.33333333333333 0.50000000000000 0.16137390201140 74.922 > 91 96 As 0.66666666666667 0.50000000000000 0.16137390201140 74.922 > 91 97 As 0.00000000000000 0.83333333333333 0.16137390201140 74.922 > 91 98 As 0.33333333333333 0.83333333333333 0.16137390201140 74.922 > 91 99 As 0.66666666666667 0.83333333333333 0.16137390201140 74.922 > 91 100 As 0.00000000000000 0.16666666666667 0.66137390201140 74.922 > 91 101 As 0.33333333333333 0.16666666666667 0.66137390201140 74.922 > 91 102 As 0.66666666666667 0.16666666666667 0.66137390201140 74.922 > 91 103 As 0.00000000000000 0.50000000000000 0.66137390201140 74.922 > 91 104 As 0.33333333333333 0.50000000000000 0.66137390201140 74.922 > 91 105 As 0.66666666666667 0.50000000000000 0.66137390201140 74.922 > 91 106 As 0.00000000000000 0.83333333333333 0.66137390201140 74.922 > 91 107 As 0.33333333333333 0.83333333333333 0.66137390201140 74.922 > 91 108 As 0.66666666666667 0.83333333333333 0.66137390201140 74.922 > 91 109 Nd 0.00000000000000 0.16666666666667 0.43378186088708 144.242 > 109 110 Nd 0.33333333333333 0.16666666666667 0.43378186088708 144.242 > 109 111 Nd 0.66666666666667 0.16666666666667 0.43378186088708 144.242 > 109 112 Nd 0.00000000000000 0.50000000000000 0.43378186088708 144.242 > 109 113 Nd 0.33333333333333 0.50000000000000 0.43378186088708 144.242 > 109 114 Nd 0.66666666666667 0.50000000000000 0.43378186088708 144.242 > 109 115 Nd 0.00000000000000 0.83333333333333 0.43378186088708 144.242 > 109 116 Nd 0.33333333333333 0.83333333333333 0.43378186088708 144.242 > 109 117 Nd 0.66666666666667 0.83333333333333 0.43378186088708 144.242 > 109 118 Nd 0.00000000000000 0.16666666666667 0.93378186088708 144.242 > 109 119 Nd 0.33333333333333 0.16666666666667 0.93378186088708 144.242 > 109 120 Nd 0.66666666666667 0.16666666666667 0.93378186088708 144.242 > 109 121 Nd 0.00000000000000 0.50000000000000 0.93378186088708 144.242 > 109 122 Nd 0.33333333333333 0.50000000000000 0.93378186088708 144.242 > 109 123 Nd 0.66666666666667 0.50000000000000 0.93378186088708 144.242 > 109 124 Nd 0.00000000000000 0.83333333333333 0.93378186088708 144.242 > 109 125 Nd 0.33333333333333 0.83333333333333 0.93378186088708 144.242 > 109 126 Nd 0.66666666666667 0.83333333333333 0.93378186088708 144.242 > 109 127 Nd 0.16666666666667 0.00000000000000 0.06621813911292 144.242 > 127 128 Nd 0.50000000000000 0.00000000000000 0.06621813911292 144.242 > 127 129 Nd 0.83333333333333 0.00000000000000 0.06621813911292 144.242 > 127 130 Nd 0.16666666666667 0.33333333333333 0.06621813911292 144.242 > 127 131 Nd 0.50000000000000 0.33333333333333 0.06621813911292 144.242 > 127 132 Nd 0.83333333333333 0.33333333333333 0.06621813911292 144.242 > 127 133 Nd 0.16666666666667 0.66666666666667 0.06621813911292 144.242 > 127 134 Nd 0.50000000000000 0.66666666666667 0.06621813911292 144.242 > 127 135 Nd 0.83333333333333 0.66666666666667 0.06621813911292 144.242 > 127 136 Nd 0.16666666666667 0.00000000000000 0.56621813911292 144.242 > 127 137 Nd 0.50000000000000 0.00000000000000 0.56621813911292 144.242 > 127 138 Nd 0.83333333333333 0.00000000000000 0.56621813911292 144.242 > 127 139 Nd 0.16666666666667 0.33333333333333 0.56621813911292 144.242 > 127 140 Nd 0.50000000000000 0.33333333333333 0.56621813911292 144.242 > 127 141 Nd 0.83333333333333 0.33333333333333 0.56621813911292 144.242 > 127 142 Nd 0.16666666666667 0.66666666666667 0.56621813911292 144.242 > 127 143 Nd 0.50000000000000 0.66666666666667 0.56621813911292 144.242 > 127 144 Nd 0.83333333333333 0.66666666666667 0.56621813911292 144.242 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.0973067 0.0000000 0.0000000 0.0000000 14.0973067 0.0000000 0.0000000 0.0000000 8.3874503 -------------------------- Born effective charges -------------------------- 1 O -3.0619686 0.0000000 0.0000000 0.0000000 -3.0619686 0.0000000 0.0000000 0.0000000 -3.9700174 2 O -3.0619686 0.0000000 0.0000000 0.0000000 -3.0619686 0.0000000 0.0000000 0.0000000 -3.9700174 3 Zn 2.1792503 0.0000000 0.0000000 0.0000000 2.1792503 0.0000000 0.0000000 0.0000000 0.8127445 4 Zn 2.1792503 0.0000000 0.0000000 0.0000000 2.1792503 0.0000000 0.0000000 0.0000000 0.8127445 5 As -4.0651110 0.0000000 0.0000000 0.0000000 -4.0651110 0.0000000 0.0000000 0.0000000 -1.9133967 6 As -4.0651110 0.0000000 0.0000000 0.0000000 -4.0651110 0.0000000 0.0000000 0.0000000 -1.9133967 7 Nd 4.9478293 0.0000000 0.0000000 0.0000000 4.9478293 0.0000000 0.0000000 0.0000000 5.0706696 8 Nd 4.9478293 0.0000000 0.0000000 0.0000000 4.9478293 0.0000000 0.0000000 0.0000000 5.0706696 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) --------------------------- 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: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 -0.000) 0.000 2.614 ( -0.000 0.000 0.000) 0.000 2.614 ( -0.000 0.000 -0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.758 ( -0.000 0.000 -0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 4.528 ( -0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 -0.000) 0.000 5.493 ( 0.000 0.000 -0.000) 0.000 5.493 ( 0.000 -0.000 0.000) 0.000 5.725 ( 0.000 0.000 -0.000) 0.000 6.595 ( -0.000 0.000 0.000) 0.000 10.355 ( 0.000 0.000 -0.000) 0.000 10.512 ( 0.000 0.000 0.000) 0.000 10.512 ( 0.000 0.000 0.000) 0.000 13.111 ( -0.000 0.000 0.000) 0.000 14.378 ( 0.000 0.000 0.000) 0.000 14.378 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 20.362 0.000 0.000) 20.362 0.520 ( 24.009 0.000 0.000) 24.009 1.029 ( 47.791 0.000 0.000) 47.791 1.899 ( 6.423 0.000 0.000) 6.423 2.003 ( 5.022 0.000 0.000) 5.022 2.462 ( -5.921 0.000 0.000) 5.921 2.615 ( -0.001 0.000 0.000) 0.001 2.922 ( 19.691 0.000 0.000) 19.691 3.734 ( -2.277 0.000 0.000) 2.277 3.768 ( -2.361 0.000 0.000) 2.361 3.896 ( 12.316 0.000 0.000) 12.316 4.545 ( 1.615 0.000 0.000) 1.615 5.378 ( -0.419 0.000 0.000) 0.419 5.478 ( -1.467 0.000 0.000) 1.467 5.498 ( 0.519 0.000 0.000) 0.519 5.566 ( -1.806 0.000 0.000) 1.806 5.726 ( -0.208 0.000 0.000) 0.208 6.561 ( -3.063 0.000 0.000) 3.063 10.313 ( -3.593 0.000 0.000) 3.593 10.595 ( 7.865 0.000 0.000) 7.865 12.251 ( 17.514 0.000 0.000) 17.514 12.872 ( -20.180 0.000 0.000) 20.180 14.324 ( -5.238 0.000 0.000) 5.238 14.478 ( 7.742 0.000 0.000) 7.742 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 24.195 0.000 0.000) 24.195 0.984 ( 20.435 0.000 0.000) 20.435 1.935 ( 35.082 0.000 0.000) 35.082 2.090 ( 11.595 0.000 0.000) 11.595 2.146 ( 11.400 0.000 0.000) 11.400 2.339 ( -6.084 0.000 0.000) 6.084 2.610 ( -0.573 0.000 0.000) 0.573 3.379 ( 22.133 0.000 0.000) 22.133 3.666 ( -4.227 0.000 0.000) 4.227 3.707 ( -3.116 0.000 0.000) 3.116 4.218 ( 17.593 0.000 0.000) 17.593 4.594 ( 3.102 0.000 0.000) 3.102 5.343 ( -3.280 0.000 0.000) 3.280 5.432 ( -2.870 0.000 0.000) 2.870 5.515 ( 1.129 0.000 0.000) 1.129 5.555 ( 0.910 0.000 0.000) 0.910 5.730 ( 1.618 0.000 0.000) 1.618 6.481 ( -4.280 0.000 0.000) 4.280 10.233 ( -3.270 0.000 0.000) 3.270 10.833 ( 14.790 0.000 0.000) 14.790 12.399 ( -22.921 0.000 0.000) 22.921 12.720 ( 25.777 0.000 0.000) 25.777 14.162 ( -10.236 0.000 0.000) 10.236 14.636 ( 6.646 0.000 0.000) 6.646 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 16.887 0.000 0.000) 16.887 1.394 ( 26.927 0.000 0.000) 26.927 2.178 ( 2.337 0.000 0.000) 2.337 2.211 ( -6.104 0.000 0.000) 6.104 2.361 ( 13.953 0.000 0.000) 13.953 2.584 ( -2.091 0.000 0.000) 2.091 2.721 ( 28.236 0.000 0.000) 28.236 3.562 ( -5.636 0.000 0.000) 5.636 3.659 ( -0.919 0.000 0.000) 0.919 3.756 ( 12.617 0.000 0.000) 12.617 4.599 ( 18.405 0.000 0.000) 18.405 4.672 ( 4.370 0.000 0.000) 4.370 5.242 ( -5.950 0.000 0.000) 5.950 5.359 ( -4.136 0.000 0.000) 4.136 5.550 ( 2.440 0.000 0.000) 2.440 5.595 ( 2.798 0.000 0.000) 2.798 5.823 ( 7.284 0.000 0.000) 7.284 6.397 ( -3.548 0.000 0.000) 3.548 10.214 ( 2.261 0.000 0.000) 2.261 11.198 ( 20.035 0.000 0.000) 20.035 11.974 ( -17.585 0.000 0.000) 17.585 13.262 ( 25.367 0.000 0.000) 25.367 13.901 ( -14.782 0.000 0.000) 14.782 14.736 ( 2.621 0.000 0.000) 2.621 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 14.401 0.000 0.000) 14.401 1.962 ( 27.052 0.000 0.000) 27.052 2.096 ( -4.530 0.000 0.000) 4.530 2.172 ( -2.427 0.000 0.000) 2.427 2.517 ( -4.544 0.000 0.000) 4.544 2.649 ( 13.353 0.000 0.000) 13.353 3.129 ( 10.134 0.000 0.000) 10.134 3.435 ( -6.576 0.000 0.000) 6.576 3.687 ( 3.474 0.000 0.000) 3.474 3.893 ( 1.402 0.000 0.000) 1.402 4.774 ( 5.355 0.000 0.000) 5.355 4.942 ( 13.339 0.000 0.000) 13.339 5.132 ( -3.639 0.000 0.000) 3.639 5.262 ( -5.179 0.000 0.000) 5.179 5.628 ( 5.170 0.000 0.000) 5.170 5.664 ( 3.517 0.000 0.000) 3.517 6.008 ( 9.610 0.000 0.000) 9.610 6.335 ( -2.424 0.000 0.000) 2.424 10.348 ( 10.684 0.000 0.000) 10.684 11.652 ( 23.226 0.000 0.000) 23.226 11.655 ( -13.880 0.000 0.000) 13.880 13.552 ( -18.689 0.000 0.000) 18.689 13.747 ( 20.961 0.000 0.000) 20.961 14.737 ( -2.597 0.000 0.000) 2.597 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 12.397 0.000 0.000) 12.397 2.029 ( -1.567 0.000 0.000) 1.567 2.100 ( -3.905 0.000 0.000) 3.905 2.392 ( -7.450 0.000 0.000) 7.450 2.501 ( 24.020 0.000 0.000) 24.020 2.906 ( 11.254 0.000 0.000) 11.254 3.167 ( -5.352 0.000 0.000) 5.352 3.289 ( -7.532 0.000 0.000) 7.532 3.757 ( 2.416 0.000 0.000) 2.416 3.863 ( -3.064 0.000 0.000) 3.064 4.892 ( 5.984 0.000 0.000) 5.984 5.113 ( 1.515 0.000 0.000) 1.515 5.126 ( 4.549 0.000 0.000) 4.549 5.146 ( -5.891 0.000 0.000) 5.891 5.732 ( 2.887 0.000 0.000) 2.887 5.738 ( 4.194 0.000 0.000) 4.194 6.185 ( 6.695 0.000 0.000) 6.695 6.298 ( -1.108 0.000 0.000) 1.108 10.644 ( 17.060 0.000 0.000) 17.060 11.361 ( -15.029 0.000 0.000) 15.029 12.150 ( 24.378 0.000 0.000) 24.378 13.129 ( -21.767 0.000 0.000) 21.767 14.132 ( 16.087 0.000 0.000) 16.087 14.628 ( -7.725 0.000 0.000) 7.725 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -1.970 0.000 0.000) 1.970 2.034 ( 1.970 0.000 0.000) 1.970 2.208 ( -10.164 0.000 0.000) 10.164 2.208 ( 10.164 0.000 0.000) 10.164 2.932 ( -16.695 0.000 0.000) 16.695 2.932 ( 16.695 0.000 0.000) 16.695 3.117 ( -9.074 0.000 0.000) 9.074 3.117 ( 9.074 0.000 0.000) 9.074 3.801 ( -2.457 0.000 0.000) 2.457 3.801 ( 2.457 0.000 0.000) 2.457 5.020 ( -6.174 0.000 0.000) 6.174 5.020 ( 6.174 0.000 0.000) 6.174 5.154 ( -1.208 0.000 0.000) 1.208 5.154 ( 1.208 0.000 0.000) 1.208 5.773 ( -0.652 0.000 0.000) 0.652 5.773 ( 0.652 0.000 0.000) 0.652 6.274 ( -2.044 0.000 0.000) 2.044 6.274 ( 2.044 0.000 0.000) 2.044 11.017 ( -17.868 0.000 0.000) 17.868 11.017 ( 17.868 0.000 0.000) 17.868 12.654 ( -23.771 0.000 0.000) 23.771 12.654 ( 23.771 0.000 0.000) 23.771 14.422 ( -11.953 0.000 0.000) 11.953 14.422 ( 11.953 0.000 0.000) 11.953 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 14.803 14.803 0.000) 20.934 0.902 ( 20.148 20.148 0.000) 28.494 1.304 ( 28.347 28.347 0.000) 40.089 1.859 ( 1.526 1.526 0.000) 2.159 2.153 ( 9.063 9.063 0.000) 12.818 2.361 ( -5.830 -5.830 0.000) 8.245 2.795 ( 7.865 7.865 0.000) 11.122 2.986 ( 10.508 10.508 0.000) 14.860 3.600 ( -6.804 -6.804 0.000) 9.622 3.821 ( 2.344 2.344 0.000) 3.315 3.922 ( 7.697 7.697 0.000) 10.885 4.703 ( 6.227 6.227 0.000) 8.807 5.374 ( -0.625 -0.625 0.000) 0.884 5.443 ( -2.253 -2.253 0.000) 3.187 5.522 ( 1.245 1.245 0.000) 1.761 5.558 ( -0.604 -0.604 0.000) 0.854 5.723 ( -0.140 -0.140 0.000) 0.197 6.530 ( -2.815 -2.815 0.000) 3.980 10.254 ( -4.093 -4.093 0.000) 5.788 10.501 ( -0.865 -0.865 0.000) 1.224 12.575 ( 22.666 22.666 0.000) 32.055 12.684 ( -16.445 -16.445 0.000) 23.257 14.177 ( -9.754 -9.754 0.000) 13.794 14.629 ( 9.412 9.412 0.000) 13.311 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 21.878 9.302 0.000) 23.773 1.243 ( 14.715 20.017 0.000) 24.843 1.958 ( 8.816 -1.686 0.000) 8.976 2.012 ( 31.546 5.806 0.000) 32.076 2.240 ( -5.863 -6.435 0.000) 8.706 2.366 ( 12.453 12.484 0.000) 17.633 2.833 ( -1.039 17.124 0.000) 17.155 3.365 ( 20.470 -1.035 0.000) 20.496 3.525 ( -1.498 -11.327 0.000) 11.425 3.775 ( -3.942 8.862 0.000) 9.699 4.226 ( 17.920 1.639 0.000) 17.995 4.773 ( 1.852 11.225 0.000) 11.376 5.337 ( -3.192 -0.706 0.000) 3.269 5.391 ( -2.723 -2.998 0.000) 4.050 5.542 ( 0.742 1.665 0.000) 1.823 5.558 ( 0.815 0.155 0.000) 0.830 5.738 ( 2.330 1.077 0.000) 2.567 6.457 ( -3.801 -2.078 0.000) 4.332 10.183 ( -2.528 -4.715 0.000) 5.350 10.604 ( 10.129 -14.062 0.000) 17.331 12.279 ( -20.496 -10.982 0.000) 23.253 13.089 ( 26.130 28.382 0.000) 38.579 13.944 ( -12.827 -16.414 0.000) 20.832 14.808 ( 7.345 11.928 0.000) 14.008 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 25.132 5.606 0.000) 25.750 1.534 ( 13.337 13.655 0.000) 19.088 2.113 ( 6.041 -2.160 0.000) 6.415 2.121 ( -5.364 -6.078 0.000) 8.106 2.470 ( 13.143 6.619 0.000) 14.716 2.779 ( 24.200 5.970 0.000) 24.925 2.790 ( -3.051 16.385 0.000) 16.667 3.521 ( 1.205 -10.113 0.000) 10.185 3.621 ( -2.255 2.748 0.000) 3.555 3.773 ( 8.692 3.616 0.000) 9.414 4.615 ( 18.820 1.988 0.000) 18.925 4.812 ( 2.239 10.339 0.000) 10.579 5.243 ( -5.366 -0.007 0.000) 5.366 5.329 ( -3.324 -2.444 0.000) 4.126 5.560 ( 1.357 0.558 0.000) 1.467 5.595 ( 2.770 0.008 0.000) 2.770 5.837 ( 7.016 1.539 0.000) 7.183 6.385 ( -2.997 -1.008 0.000) 3.162 10.173 ( 2.329 -3.971 0.000) 4.603 10.895 ( 17.330 -22.591 0.000) 28.473 11.885 ( -16.941 -8.374 0.000) 18.898 13.626 ( 24.653 28.901 0.000) 37.988 13.637 ( -16.681 -21.187 0.000) 26.965 14.923 ( 3.528 14.029 0.000) 14.465 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 11.487 8.219 0.000) 14.124 1.961 ( 17.600 -1.814 0.000) 17.693 2.043 ( 3.597 -0.661 0.000) 3.657 2.180 ( 0.678 2.220 0.000) 2.321 2.709 ( -4.488 15.341 0.000) 15.984 2.724 ( 11.920 5.936 0.000) 13.316 3.153 ( 9.851 2.563 0.000) 10.179 3.505 ( -6.741 5.706 0.000) 8.832 3.587 ( 5.115 -8.002 0.000) 9.497 3.891 ( 1.302 0.210 0.000) 1.319 4.870 ( 3.224 7.608 0.000) 8.263 4.968 ( 13.878 2.702 0.000) 14.139 5.150 ( -2.594 1.710 0.000) 3.107 5.248 ( -4.503 -1.156 0.000) 4.649 5.618 ( 4.463 -1.117 0.000) 4.601 5.664 ( 3.562 0.041 0.000) 3.562 6.009 ( 8.843 0.362 0.000) 8.850 6.332 ( -2.173 -0.137 0.000) 2.177 10.300 ( 9.977 -4.612 0.000) 10.992 11.306 ( 21.733 -27.475 0.000) 35.031 11.567 ( -14.132 -8.284 0.000) 16.381 13.251 ( -20.375 -24.807 0.000) 32.102 14.093 ( 19.950 27.702 0.000) 34.138 14.949 ( -1.145 16.476 0.000) 16.516 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( -0.626 -3.728 0.000) 3.780 1.978 ( 4.354 0.780 0.000) 4.423 2.199 ( 3.485 8.783 0.000) 9.449 2.400 ( 8.633 1.556 0.000) 8.772 2.667 ( 6.237 13.270 0.000) 14.663 2.954 ( 9.380 3.957 0.000) 10.181 3.205 ( -3.272 3.836 0.000) 5.042 3.358 ( -7.386 5.946 0.000) 9.482 3.693 ( 4.227 -5.478 0.000) 6.919 3.856 ( -3.643 -0.577 0.000) 3.689 4.943 ( 3.849 4.101 0.000) 5.625 5.141 ( -3.889 0.798 0.000) 3.970 5.153 ( 2.307 3.710 0.000) 4.369 5.168 ( 3.662 2.851 0.000) 4.641 5.724 ( 4.470 -1.577 0.000) 4.740 5.733 ( 2.811 -0.020 0.000) 2.812 6.173 ( 6.284 -0.866 0.000) 6.344 6.294 ( -1.482 -0.177 0.000) 1.492 10.577 ( 16.025 -6.413 0.000) 17.260 11.269 ( -15.087 -8.752 0.000) 17.441 11.785 ( 24.079 -29.716 0.000) 38.247 12.796 ( -23.245 -27.704 0.000) 36.164 14.452 ( 14.711 25.694 0.000) 29.607 14.876 ( -5.827 19.586 0.000) 20.434 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( -1.338 -2.197 0.000) 2.572 1.985 ( 1.338 -2.197 0.000) 2.572 2.337 ( -7.693 9.344 0.000) 12.103 2.337 ( 7.693 9.344 0.000) 12.103 2.949 ( -12.631 2.463 0.000) 12.869 2.949 ( 12.631 2.463 0.000) 12.869 3.203 ( -6.749 7.189 0.000) 9.860 3.203 ( 6.749 7.189 0.000) 9.860 3.773 ( -3.940 -2.535 0.000) 4.685 3.773 ( 3.940 -2.535 0.000) 4.685 5.035 ( -4.990 1.490 0.000) 5.208 5.035 ( 4.990 1.490 0.000) 5.208 5.200 ( -1.106 4.187 0.000) 4.331 5.200 ( 1.106 4.187 0.000) 4.331 5.769 ( -0.202 -0.631 0.000) 0.663 5.769 ( 0.202 -0.631 0.000) 0.663 6.261 ( -2.332 -0.961 0.000) 2.522 6.261 ( 2.332 -0.961 0.000) 2.522 10.931 ( -17.214 -8.171 0.000) 19.054 10.931 ( 17.214 -8.171 0.000) 19.054 12.295 ( -24.599 -29.603 0.000) 38.489 12.295 ( 24.599 -29.603 0.000) 38.489 14.709 ( -10.134 22.901 0.000) 25.043 14.709 ( 10.134 22.901 0.000) 25.043 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 16.806 16.806 0.000) 23.767 1.613 ( 13.164 13.164 0.000) 18.617 1.997 ( 5.950 5.950 0.000) 8.415 2.110 ( -5.860 -5.860 0.000) 8.287 2.267 ( 17.116 17.116 0.000) 24.205 2.635 ( 13.793 13.793 0.000) 19.506 3.165 ( 8.543 8.543 0.000) 12.081 3.363 ( -4.030 -4.030 0.000) 5.699 3.388 ( 7.236 7.236 0.000) 10.234 3.913 ( 2.329 2.329 0.000) 3.293 4.366 ( 13.000 13.000 0.000) 18.384 4.941 ( 4.876 4.876 0.000) 6.896 5.305 ( -2.551 -2.551 0.000) 3.607 5.328 ( -2.853 -2.853 0.000) 4.035 5.563 ( 0.146 0.146 0.000) 0.207 5.563 ( 0.693 0.693 0.000) 0.979 5.789 ( 3.884 3.884 0.000) 5.493 6.407 ( -2.411 -2.411 0.000) 3.410 10.075 ( -4.059 -4.059 0.000) 5.740 10.430 ( -2.456 -2.456 0.000) 3.473 11.984 ( -16.184 -16.184 0.000) 22.887 13.564 ( -19.659 -19.659 0.000) 27.801 13.706 ( 29.095 29.095 0.000) 41.146 15.044 ( 10.103 10.103 0.000) 14.288 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 19.635 10.488 0.000) 22.261 1.816 ( 7.753 10.846 0.000) 13.332 2.011 ( -2.960 -3.741 0.000) 4.770 2.165 ( 8.771 7.593 0.000) 11.601 2.605 ( 13.629 7.205 0.000) 15.416 2.962 ( 16.972 10.914 0.000) 20.178 3.162 ( -4.140 17.363 0.000) 17.849 3.340 ( 1.409 -6.327 0.000) 6.482 3.597 ( 6.217 -3.699 0.000) 7.234 3.921 ( 0.394 7.711 0.000) 7.721 4.708 ( 18.069 7.582 0.000) 19.595 5.003 ( 1.680 7.080 0.000) 7.277 5.238 ( -3.382 -0.582 0.000) 3.432 5.278 ( -2.038 -2.019 0.000) 2.869 5.554 ( -0.497 -1.373 0.000) 1.460 5.597 ( 2.618 0.371 0.000) 2.644 5.896 ( 6.284 4.196 0.000) 7.556 6.366 ( -1.496 -0.561 0.000) 1.598 10.051 ( 1.919 -7.412 0.000) 7.656 10.483 ( 7.224 -14.453 0.000) 16.158 11.643 ( -16.104 -14.285 0.000) 21.527 13.130 ( -22.029 -26.404 0.000) 34.387 14.267 ( 24.471 30.338 0.000) 38.977 15.217 ( 6.412 13.272 0.000) 14.740 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 2.334 -3.040 0.000) 3.833 1.958 ( 5.596 6.538 0.000) 8.605 2.128 ( 17.038 7.326 0.000) 18.546 2.314 ( 5.324 10.356 0.000) 11.645 2.853 ( 10.995 6.188 0.000) 12.617 3.057 ( -5.411 16.393 0.000) 17.263 3.247 ( 8.319 6.377 0.000) 10.482 3.420 ( 6.446 -7.020 0.000) 9.530 3.599 ( -4.046 1.702 0.000) 4.390 3.927 ( -1.275 3.674 0.000) 3.889 5.023 ( 0.334 6.264 0.000) 6.273 5.059 ( 14.176 5.532 0.000) 15.217 5.200 ( 0.610 2.940 0.000) 3.003 5.231 ( -2.563 0.530 0.000) 2.617 5.572 ( 2.756 -3.473 0.000) 4.433 5.664 ( 3.399 -0.078 0.000) 3.400 6.038 ( 6.988 2.698 0.000) 7.491 6.339 ( -1.366 0.897 0.000) 1.634 10.156 ( 8.159 -9.276 0.000) 12.354 10.721 ( 15.340 -25.534 0.000) 29.787 11.320 ( -15.069 -15.105 0.000) 21.336 12.648 ( -24.340 -31.580 0.000) 39.872 14.713 ( 18.291 29.507 0.000) 34.717 15.308 ( 2.257 16.767 0.000) 16.918 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 2.164 -0.737 0.000) 2.285 2.021 ( 0.091 3.517 0.000) 3.518 2.417 ( 5.386 11.131 0.000) 12.366 2.464 ( 11.469 4.612 0.000) 12.362 2.974 ( -0.869 14.803 0.000) 14.829 3.050 ( 6.632 5.219 0.000) 8.439 3.324 ( 0.842 7.139 0.000) 7.189 3.489 ( -5.887 5.317 0.000) 7.933 3.565 ( 6.752 -6.118 0.000) 9.112 3.850 ( -5.795 0.373 0.000) 5.807 5.032 ( 1.011 4.062 0.000) 4.186 5.145 ( -3.477 -0.070 0.000) 3.478 5.258 ( 3.964 5.994 0.000) 7.186 5.285 ( 5.341 8.171 0.000) 9.762 5.662 ( 4.980 -4.448 0.000) 6.677 5.724 ( 2.079 -0.908 0.000) 2.269 6.170 ( 5.325 1.041 0.000) 5.426 6.304 ( -1.962 1.356 0.000) 2.385 10.383 ( 13.286 -12.087 0.000) 17.961 11.007 ( -15.220 -16.071 0.000) 22.134 11.106 ( 21.338 -32.725 0.000) 39.067 12.124 ( -25.748 -34.801 0.000) 43.291 15.028 ( 12.061 27.384 0.000) 29.923 15.310 ( -2.042 20.591 0.000) 20.693 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( -3.083 1.907 0.000) 3.625 1.981 ( 3.083 1.907 0.000) 3.625 2.526 ( -3.667 8.167 0.000) 8.953 2.526 ( 3.667 8.167 0.000) 8.953 3.055 ( -5.662 7.380 0.000) 9.302 3.055 ( 5.662 7.380 0.000) 9.302 3.372 ( -4.732 8.140 0.000) 9.415 3.372 ( 4.732 8.140 0.000) 9.415 3.709 ( -7.172 -3.129 0.000) 7.825 3.709 ( 7.172 -3.129 0.000) 7.825 5.074 ( -2.963 2.008 0.000) 3.579 5.074 ( 2.963 2.008 0.000) 3.579 5.322 ( -1.302 7.383 0.000) 7.497 5.322 ( 1.302 7.383 0.000) 7.497 5.735 ( -1.430 -2.779 0.000) 3.125 5.735 ( 1.430 -2.779 0.000) 3.125 6.255 ( -2.979 0.849 0.000) 3.097 6.255 ( 2.979 0.849 0.000) 3.097 10.687 ( -15.404 -15.011 0.000) 21.509 10.687 ( 15.404 -15.011 0.000) 21.509 11.592 ( -24.958 -35.517 0.000) 43.410 11.592 ( 24.958 -35.517 0.000) 43.410 15.221 ( -6.655 24.310 0.000) 25.205 15.221 ( 6.655 24.310 0.000) 25.205 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 4.517 4.517 0.000) 6.388 1.975 ( 5.644 5.644 0.000) 7.981 2.041 ( 9.236 9.236 0.000) 13.061 2.377 ( 10.879 10.879 0.000) 15.385 2.781 ( 9.222 9.222 0.000) 13.042 3.207 ( 11.893 11.893 0.000) 16.819 3.264 ( -1.067 -1.067 0.000) 1.508 3.412 ( 2.686 2.686 0.000) 3.799 3.532 ( 0.707 0.707 0.000) 0.999 4.027 ( 2.280 2.280 0.000) 3.225 4.927 ( 12.374 12.374 0.000) 17.499 5.106 ( 3.175 3.175 0.000) 4.491 5.222 ( -0.510 -0.510 0.000) 0.722 5.264 ( 1.041 1.041 0.000) 1.472 5.508 ( -2.593 -2.593 0.000) 3.667 5.620 ( 1.901 1.901 0.000) 2.688 6.002 ( 5.624 5.624 0.000) 7.953 6.365 ( 0.259 0.259 0.000) 0.366 9.918 ( -3.765 -3.765 0.000) 5.325 10.306 ( -3.482 -3.482 0.000) 4.924 11.314 ( -16.877 -16.877 0.000) 23.868 12.563 ( -27.882 -27.882 0.000) 39.431 14.840 ( 24.288 24.288 0.000) 34.349 15.459 ( 9.835 9.835 0.000) 13.909 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 2.931 1.056 0.000) 3.115 2.074 ( 3.746 4.795 0.000) 6.085 2.322 ( 14.902 10.844 0.000) 18.430 2.562 ( 6.105 12.717 0.000) 14.107 2.982 ( 10.191 6.087 0.000) 11.871 3.291 ( 3.623 -3.928 0.000) 5.344 3.333 ( -5.827 8.996 0.000) 10.718 3.416 ( 7.281 7.610 0.000) 10.532 3.576 ( 0.217 -2.725 0.000) 2.734 4.014 ( -3.605 3.361 0.000) 4.928 5.130 ( -0.685 4.563 0.000) 4.614 5.140 ( 5.301 2.348 0.000) 5.798 5.255 ( 4.188 1.754 0.000) 4.541 5.339 ( 7.168 9.657 0.000) 12.026 5.480 ( 0.636 -4.982 0.000) 5.023 5.672 ( 2.744 1.345 0.000) 3.056 6.119 ( 5.392 4.648 0.000) 7.118 6.367 ( -0.278 1.588 0.000) 1.612 9.926 ( 4.456 -11.569 0.000) 12.397 10.316 ( 4.494 -13.325 0.000) 14.062 10.959 ( -16.897 -19.055 0.000) 25.468 11.978 ( -28.153 -32.155 0.000) 42.738 15.268 ( 16.862 23.356 0.000) 28.807 15.623 ( 5.861 13.294 0.000) 14.528 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 5.119 3.679 0.000) 6.304 2.114 ( -0.312 4.975 0.000) 4.985 2.590 ( 9.545 7.388 0.000) 12.070 2.644 ( 2.747 10.993 0.000) 11.331 3.162 ( 5.466 4.951 0.000) 7.375 3.229 ( -3.357 8.522 0.000) 9.159 3.428 ( 9.797 -2.865 0.000) 10.208 3.500 ( 1.379 5.035 0.000) 5.221 3.547 ( -2.228 0.723 0.000) 2.342 3.883 ( -8.713 2.331 0.000) 9.019 5.113 ( -0.438 4.072 0.000) 4.095 5.154 ( -1.630 1.368 0.000) 2.128 5.369 ( 5.845 3.378 0.000) 6.751 5.477 ( 2.311 6.560 0.000) 6.955 5.560 ( 7.488 -1.760 0.000) 7.692 5.714 ( 0.797 1.109 0.000) 1.366 6.220 ( 4.304 3.461 0.000) 5.523 6.347 ( -1.722 2.390 0.000) 2.945 10.083 ( 10.053 -16.196 0.000) 19.062 10.504 ( 13.780 -24.067 0.000) 27.733 10.621 ( -15.371 -20.359 0.000) 25.510 11.403 ( -26.844 -33.701 0.000) 43.085 15.544 ( 9.729 21.705 0.000) 23.786 15.700 ( 1.499 16.569 0.000) 16.636 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( -4.530 5.294 0.000) 6.968 2.059 ( 4.530 5.294 0.000) 6.968 2.684 ( -0.079 7.586 0.000) 7.586 2.684 ( 0.079 7.586 0.000) 7.586 3.205 ( -0.078 5.444 0.000) 5.445 3.205 ( 0.078 5.444 0.000) 5.445 3.510 ( -0.912 4.567 0.000) 4.657 3.510 ( 0.912 4.567 0.000) 4.657 3.667 ( -11.629 -0.330 0.000) 11.634 3.667 ( 11.629 -0.330 0.000) 11.634 5.121 ( -1.174 2.782 0.000) 3.020 5.121 ( 1.174 2.782 0.000) 3.020 5.466 ( -2.933 3.795 0.000) 4.796 5.466 ( 2.933 3.795 0.000) 4.796 5.687 ( -3.723 0.791 0.000) 3.806 5.687 ( 3.723 0.791 0.000) 3.806 6.297 ( -3.036 2.806 0.000) 4.134 6.297 ( 3.036 2.806 0.000) 4.134 10.325 ( -13.023 -19.126 0.000) 23.139 10.325 ( 13.023 -19.126 0.000) 23.139 10.884 ( -22.300 -31.445 0.000) 38.549 10.884 ( 22.300 -31.445 0.000) 38.549 15.680 ( -3.584 19.424 0.000) 19.752 15.680 ( 3.584 19.424 0.000) 19.752 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 5.240 5.240 0.000) 7.410 2.160 ( 3.487 3.487 0.000) 4.931 2.558 ( 11.292 11.292 0.000) 15.970 2.812 ( 9.517 9.517 0.000) 13.458 3.105 ( 6.629 6.629 0.000) 9.375 3.238 ( -0.540 -0.540 0.000) 0.763 3.387 ( -3.234 -3.234 0.000) 4.573 3.552 ( 0.889 0.889 0.000) 1.257 3.556 ( 5.019 5.019 0.000) 7.098 4.027 ( -2.651 -2.651 0.000) 3.749 5.196 ( 2.628 2.628 0.000) 3.716 5.218 ( 2.315 2.315 0.000) 3.274 5.277 ( 2.238 2.238 0.000) 3.165 5.392 ( -2.437 -2.437 0.000) 3.446 5.560 ( 10.235 10.235 0.000) 14.474 5.727 ( 3.631 3.631 0.000) 5.135 6.215 ( 4.358 4.358 0.000) 6.163 6.393 ( 0.687 0.687 0.000) 0.971 9.749 ( -4.202 -4.202 0.000) 5.942 10.131 ( -5.088 -5.088 0.000) 7.195 10.556 ( -18.967 -18.967 0.000) 26.824 11.328 ( -29.982 -29.982 0.000) 42.400 15.674 ( 15.616 15.616 0.000) 22.084 15.855 ( 8.947 8.947 0.000) 12.652 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 6.667 6.658 0.000) 9.423 2.211 ( 0.963 4.095 0.000) 4.207 2.763 ( 7.685 8.940 0.000) 11.789 2.893 ( -0.321 12.889 0.000) 12.893 3.227 ( 1.456 0.688 0.000) 1.610 3.294 ( -4.171 -1.714 0.000) 4.509 3.347 ( 12.846 -3.103 0.000) 13.216 3.569 ( 0.531 1.896 0.000) 1.969 3.617 ( 1.261 4.494 0.000) 4.668 3.903 ( -8.949 -1.333 0.000) 9.048 5.210 ( -1.171 5.100 0.000) 5.233 5.211 ( -0.849 3.889 0.000) 3.981 5.372 ( 4.746 -2.231 0.000) 5.244 5.404 ( 2.512 -5.218 0.000) 5.791 5.736 ( 6.273 10.079 0.000) 11.872 5.798 ( 2.548 6.109 0.000) 6.619 6.295 ( 3.316 3.362 0.000) 4.722 6.390 ( -1.010 1.524 0.000) 1.828 9.763 ( 5.106 -12.841 0.000) 13.819 10.109 ( 3.669 -14.363 0.000) 14.825 10.196 ( -15.215 -19.566 0.000) 24.785 10.749 ( -25.212 -28.701 0.000) 38.202 15.920 ( 8.137 14.416 0.000) 16.554 15.991 ( 4.068 11.326 0.000) 12.034 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( -3.882 5.968 0.000) 7.120 2.181 ( 3.882 5.968 0.000) 7.120 2.864 ( -2.424 9.941 0.000) 10.233 2.864 ( 2.424 9.941 0.000) 10.233 3.243 ( -0.944 -1.487 0.000) 1.761 3.243 ( 0.944 -1.487 0.000) 1.761 3.564 ( -2.979 0.805 0.000) 3.086 3.564 ( 2.979 0.805 0.000) 3.086 3.686 ( -9.548 1.166 0.000) 9.619 3.686 ( 9.548 1.166 0.000) 9.619 5.197 ( -0.105 4.426 0.000) 4.427 5.197 ( 0.105 4.426 0.000) 4.427 5.432 ( -0.613 -4.275 0.000) 4.319 5.432 ( 0.613 -4.275 0.000) 4.319 5.814 ( -1.289 8.583 0.000) 8.679 5.814 ( 1.289 8.583 0.000) 8.679 6.354 ( -2.345 2.383 0.000) 3.343 6.354 ( 2.345 2.383 0.000) 3.343 9.930 ( -10.436 -17.616 0.000) 20.475 9.930 ( 10.436 -17.616 0.000) 20.475 10.311 ( -15.937 -23.375 0.000) 28.291 10.311 ( 15.937 -23.375 0.000) 28.291 16.019 ( -1.551 13.073 0.000) 13.164 16.019 ( 1.551 13.073 0.000) 13.164 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 6.029 6.029 0.000) 8.527 2.280 ( 2.303 2.303 0.000) 3.257 2.948 ( 8.457 8.457 0.000) 11.960 3.110 ( 3.510 3.510 0.000) 4.963 3.223 ( -3.729 -3.729 0.000) 5.273 3.226 ( 0.955 0.955 0.000) 1.351 3.328 ( 3.870 3.870 0.000) 5.473 3.601 ( 0.500 0.500 0.000) 0.708 3.677 ( 1.478 1.478 0.000) 2.091 3.815 ( -6.684 -6.684 0.000) 9.453 5.286 ( 1.661 1.661 0.000) 2.349 5.300 ( 1.549 1.549 0.000) 2.190 5.328 ( 0.118 0.118 0.000) 0.167 5.334 ( -0.342 -0.342 0.000) 0.484 5.906 ( 5.861 5.861 0.000) 8.289 5.919 ( 4.690 4.690 0.000) 6.632 6.353 ( 2.223 2.223 0.000) 3.144 6.405 ( -0.097 -0.097 0.000) 0.137 9.598 ( -2.636 -2.636 0.000) 3.728 9.845 ( -13.553 -13.553 0.000) 19.167 9.901 ( -5.295 -5.295 0.000) 7.488 10.228 ( -20.705 -20.705 0.000) 29.281 16.144 ( 7.180 7.180 0.000) 10.154 16.168 ( 5.630 5.630 0.000) 7.962 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -1.787 4.010 0.000) 4.390 2.289 ( 1.787 4.010 0.000) 4.390 3.086 ( -3.867 10.212 0.000) 10.919 3.086 ( 3.867 10.212 0.000) 10.919 3.190 ( -1.603 -1.777 0.000) 2.393 3.190 ( 1.603 -1.777 0.000) 2.393 3.525 ( -9.376 -4.851 0.000) 10.557 3.525 ( 9.376 -4.851 0.000) 10.557 3.701 ( -2.108 0.467 0.000) 2.159 3.701 ( 2.108 0.467 0.000) 2.159 5.287 ( -0.305 3.635 0.000) 3.647 5.287 ( 0.305 3.635 0.000) 3.647 5.356 ( -0.081 -2.560 0.000) 2.561 5.356 ( 0.081 -2.560 0.000) 2.561 5.969 ( -0.159 5.612 0.000) 5.614 5.969 ( 0.159 5.612 0.000) 5.614 6.389 ( -1.278 1.015 0.000) 1.632 6.389 ( 1.278 1.015 0.000) 1.632 9.641 ( -6.144 -9.413 0.000) 11.241 9.641 ( 6.144 -9.413 0.000) 11.241 9.921 ( -8.004 -13.701 0.000) 15.868 9.921 ( 8.004 -13.701 0.000) 15.868 16.223 ( -0.492 6.505 0.000) 6.524 16.223 ( 0.492 6.505 0.000) 6.524 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.288 ( -0.000 -0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.399 ( 0.000 0.000 0.000) 0.000 6.399 ( 0.000 0.000 0.000) 0.000 9.546 ( 0.000 0.000 0.000) 0.000 9.546 ( 0.000 0.000 0.000) 0.000 9.771 ( 0.000 0.000 0.000) 0.000 9.771 ( 0.000 0.000 0.000) 0.000 16.290 ( 0.000 0.000 0.000) 0.000 16.290 ( 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: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 0.000 0.000 20.436) 20.436 0.395 ( 0.000 0.000 20.436) 20.436 0.716 ( -0.000 -0.000 37.594) 37.594 1.730 ( 0.000 0.000 -9.660) 9.660 1.730 ( 0.000 0.000 -9.660) 9.660 2.695 ( -0.000 -0.000 7.356) 7.356 2.695 ( 0.000 0.000 7.356) 7.356 2.913 ( -0.000 -0.000 -13.612) 13.612 3.730 ( -0.000 0.000 -2.779) 2.779 3.730 ( 0.000 0.000 -2.779) 2.779 3.798 ( 0.000 0.000 0.459) 0.459 4.531 ( 0.000 0.000 0.280) 0.280 4.531 ( -0.000 0.000 0.280) 0.280 5.418 ( 0.000 -0.000 3.736) 3.736 5.494 ( -0.000 0.000 0.063) 0.063 5.494 ( -0.000 0.000 0.063) 0.063 5.714 ( 0.000 0.000 -1.152) 1.152 7.100 ( 0.000 0.000 -0.042) 0.042 10.343 ( 0.000 0.000 -1.177) 1.177 10.531 ( 0.000 0.000 1.833) 1.833 10.531 ( 0.000 0.000 1.833) 1.833 14.378 ( 0.000 -0.000 -0.005) 0.005 14.378 ( 0.000 0.000 -0.005) 0.005 15.910 ( 0.000 0.000 0.623) 0.623 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 12.658 0.000 17.414) 21.528 0.659 ( 19.407 0.000 12.946) 23.328 1.191 ( 38.038 0.000 16.452) 41.443 1.797 ( 6.370 0.000 -9.736) 11.635 1.856 ( 7.402 0.000 -12.593) 14.607 2.484 ( -8.745 0.000 0.437) 8.756 2.693 ( -0.192 0.000 7.096) 7.099 3.016 ( 15.429 0.000 6.226) 16.638 3.710 ( -1.977 0.000 -2.451) 3.149 3.756 ( -2.350 0.000 -1.139) 2.611 3.876 ( 12.754 0.000 -1.930) 12.899 4.547 ( 1.547 0.000 0.206) 1.561 5.141 ( 22.159 0.000 -25.498) 33.781 5.366 ( -3.460 0.000 -1.722) 3.865 5.478 ( -1.462 0.000 0.068) 1.464 5.551 ( 3.492 0.000 2.225) 4.140 5.674 ( -2.252 0.000 -0.472) 2.301 6.783 ( -14.301 0.000 11.023) 18.056 10.307 ( -3.053 0.000 -0.598) 3.111 10.610 ( 7.567 0.000 1.520) 7.718 11.557 ( 53.407 0.000 -24.582) 58.793 13.909 ( -64.931 0.000 40.033) 76.280 14.324 ( -5.236 0.000 -0.001) 5.236 14.632 ( -11.131 0.000 19.378) 22.347 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 19.431 0.000 8.628) 21.261 1.067 ( 18.693 0.000 8.337) 20.468 1.967 ( 13.405 0.000 -3.208) 13.783 1.989 ( 11.724 0.000 -9.469) 15.071 2.004 ( 25.789 0.000 -5.143) 26.297 2.393 ( -0.275 0.000 2.652) 2.666 2.684 ( -0.803 0.000 6.402) 6.452 3.412 ( 19.934 0.000 3.111) 20.175 3.650 ( -3.750 0.000 -1.603) 4.078 3.701 ( -2.575 0.000 -0.703) 2.670 4.210 ( 18.116 0.000 -0.753) 18.131 4.594 ( 3.021 0.000 0.046) 3.021 5.292 ( -3.045 0.000 -4.345) 5.306 5.433 ( -2.862 0.000 0.082) 2.864 5.435 ( 9.181 0.000 -10.049) 13.611 5.581 ( -0.734 0.000 3.128) 3.213 5.684 ( 3.648 0.000 -1.403) 3.908 6.563 ( -8.199 0.000 6.283) 10.329 10.240 ( -2.676 0.000 0.573) 2.737 10.840 ( 14.339 0.000 0.735) 14.358 12.344 ( 14.456 0.000 -2.659) 14.699 12.908 ( -18.962 0.000 14.848) 24.083 14.162 ( -10.257 0.000 -0.013) 10.257 14.654 ( 4.051 0.000 1.561) 4.341 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 24.015 0.000 1.183) 24.044 1.422 ( 15.556 0.000 5.246) 16.417 2.002 ( -0.681 0.000 -11.145) 11.166 2.260 ( 13.448 0.000 -8.457) 15.886 2.338 ( 0.987 0.000 6.303) 6.380 2.659 ( -1.444 0.000 5.598) 5.781 2.705 ( 24.606 0.000 -1.621) 24.659 3.556 ( -5.180 0.000 -0.590) 5.213 3.654 ( -0.157 0.000 -0.367) 0.400 3.766 ( 11.279 0.000 0.854) 11.311 4.593 ( 17.994 0.000 -0.267) 17.996 4.671 ( 4.328 0.000 -0.083) 4.329 5.239 ( -1.849 0.000 -1.000) 2.103 5.360 ( -4.131 0.000 0.095) 4.132 5.561 ( 0.300 0.000 1.892) 1.916 5.580 ( 4.442 0.000 -1.972) 4.860 5.813 ( 8.594 0.000 -0.766) 8.628 6.424 ( -5.191 0.000 2.483) 5.754 10.229 ( 2.303 0.000 1.276) 2.633 11.197 ( 19.627 0.000 -0.158) 19.628 12.024 ( -22.112 0.000 4.965) 22.663 13.234 ( 26.146 0.000 -2.807) 26.296 13.900 ( -14.857 0.000 -0.104) 14.857 14.721 ( 1.842 0.000 -1.416) 2.323 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 13.416 0.000 2.753) 13.696 1.905 ( 19.518 0.000 -5.658) 20.321 2.000 ( 4.941 0.000 -4.787) 6.879 2.310 ( -3.126 0.000 9.211) 9.727 2.462 ( 2.232 0.000 -4.644) 5.152 2.681 ( 6.849 0.000 2.355) 7.243 3.062 ( 8.676 0.000 -6.728) 10.979 3.436 ( -6.367 0.000 0.123) 6.368 3.680 ( 2.774 0.000 -0.591) 2.836 3.895 ( 1.451 0.000 0.146) 1.458 4.773 ( 5.366 0.000 -0.112) 5.367 4.915 ( 11.942 0.000 -0.943) 11.979 5.226 ( 0.735 0.000 6.961) 6.999 5.263 ( -5.182 0.000 0.098) 5.183 5.598 ( 3.991 0.000 -2.160) 4.538 5.662 ( 3.432 0.000 -0.487) 3.467 6.013 ( 9.761 0.000 0.373) 9.768 6.341 ( -2.935 0.000 0.607) 2.997 10.354 ( 9.863 0.000 0.521) 9.876 11.634 ( -16.078 0.000 -2.024) 16.204 11.643 ( 22.998 0.000 -0.813) 23.012 13.548 ( -18.828 0.000 -0.320) 18.831 13.736 ( 21.561 0.000 -1.066) 21.588 14.717 ( -2.498 0.000 -1.946) 3.167 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 11.793 0.000 1.089) 11.843 1.995 ( 2.581 0.000 -1.128) 2.816 2.193 ( -5.023 0.000 6.985) 8.604 2.387 ( -6.921 0.000 -0.512) 6.940 2.449 ( 21.627 0.000 -4.858) 22.166 2.897 ( 11.208 0.000 -0.955) 11.248 3.083 ( -5.729 0.000 -8.507) 10.256 3.290 ( -7.691 0.000 0.169) 7.693 3.741 ( 2.586 0.000 -1.302) 2.895 3.866 ( -3.187 0.000 0.123) 3.189 4.892 ( 6.023 0.000 -0.057) 6.023 5.098 ( 6.689 0.000 1.766) 6.918 5.147 ( -5.910 0.000 0.076) 5.910 5.245 ( 0.108 0.000 8.224) 8.225 5.702 ( 4.531 0.000 -3.032) 5.451 5.725 ( 2.517 0.000 -1.363) 2.862 6.187 ( 6.413 0.000 0.200) 6.416 6.298 ( -1.279 0.000 -0.011) 1.279 10.627 ( 15.766 0.000 -1.683) 15.856 11.315 ( -15.425 0.000 -4.523) 16.074 12.139 ( 24.356 0.000 -1.061) 24.379 13.123 ( -21.936 0.000 -0.639) 21.945 14.128 ( 16.229 0.000 -0.359) 16.233 14.614 ( -7.279 0.000 -1.315) 7.397 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( -5.186 0.000 4.507) 6.870 2.077 ( 5.186 0.000 4.507) 6.870 2.210 ( -9.851 0.000 0.173) 9.852 2.210 ( 9.851 0.000 0.173) 9.852 2.852 ( -15.956 0.000 -8.095) 17.891 2.852 ( 15.956 0.000 -8.095) 17.891 3.113 ( -9.455 0.000 -0.421) 9.464 3.113 ( 9.455 0.000 -0.421) 9.464 3.796 ( -3.069 0.000 -0.470) 3.104 3.796 ( 3.069 0.000 -0.470) 3.104 5.020 ( -6.210 0.000 0.021) 6.210 5.020 ( 6.210 0.000 0.021) 6.210 5.208 ( -3.698 0.000 5.277) 6.444 5.208 ( 3.698 0.000 5.277) 6.444 5.752 ( -0.429 0.000 -2.193) 2.235 5.752 ( 0.429 0.000 -2.193) 2.235 6.272 ( -2.020 0.000 -0.165) 2.027 6.272 ( 2.020 0.000 -0.165) 2.027 10.977 ( -17.033 0.000 -3.963) 17.488 10.977 ( 17.033 0.000 -3.963) 17.488 12.644 ( -23.892 0.000 -0.947) 23.910 12.644 ( 23.892 0.000 -0.947) 23.910 14.417 ( -11.675 0.000 -0.529) 11.687 14.417 ( 11.675 0.000 -0.529) 11.687 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 9.856 9.856 11.560) 18.109 0.959 ( 17.916 17.916 5.704) 25.971 1.459 ( 24.662 24.662 14.936) 37.941 1.777 ( 2.285 2.285 -7.857) 8.496 1.982 ( 6.471 6.471 -14.614) 17.243 2.411 ( -2.214 -2.214 2.341) 3.910 2.860 ( 7.239 7.239 6.057) 11.895 3.050 ( 8.336 8.336 4.960) 12.790 3.609 ( -6.602 -6.602 0.769) 9.368 3.805 ( 2.830 2.830 -1.575) 4.301 3.905 ( 7.977 7.977 -1.675) 11.404 4.703 ( 6.217 6.217 0.041) 8.792 5.270 ( 9.902 9.902 -21.122) 25.342 5.343 ( -1.842 -1.842 -3.828) 4.630 5.441 ( -2.370 -2.370 -0.203) 3.358 5.592 ( 2.038 2.038 2.869) 4.066 5.655 ( -0.941 -0.941 -0.943) 1.631 6.681 ( -7.506 -7.506 9.397) 14.176 10.270 ( -3.112 -3.112 0.869) 4.486 10.503 ( -1.378 -1.378 0.910) 2.151 12.098 ( 34.224 34.224 -16.645) 51.182 13.414 ( -36.230 -36.230 36.575) 62.952 14.172 ( -9.934 -9.934 -0.426) 14.055 14.692 ( 5.770 5.770 6.248) 10.277 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 18.688 6.610 3.852) 20.194 1.302 ( 15.107 16.837 5.455) 23.269 1.891 ( 7.921 -1.519 -7.122) 10.759 2.014 ( 11.117 1.418 -7.021) 13.225 2.102 ( 18.176 5.336 -1.515) 19.004 2.468 ( 8.196 8.556 5.490) 13.058 2.883 ( -1.631 16.141 4.559) 16.852 3.393 ( 19.038 -1.586 2.655) 19.288 3.530 ( -1.783 -10.515 0.340) 10.670 3.769 ( -3.424 9.299 -0.585) 9.927 4.218 ( 18.379 1.655 -0.681) 18.466 4.771 ( 1.790 11.443 -0.221) 11.584 5.289 ( -2.430 -0.286 -4.149) 4.817 5.389 ( -2.634 -3.257 -0.289) 4.199 5.473 ( 8.014 3.516 -8.897) 12.480 5.585 ( -1.740 -0.478 2.790) 3.322 5.687 ( 3.811 0.758 -1.738) 4.257 6.528 ( -6.722 -3.031 5.593) 9.255 10.205 ( -2.550 -3.273 1.711) 4.488 10.606 ( 10.222 -14.758 0.543) 17.960 12.395 ( -17.739 -7.434 10.999) 22.156 13.073 ( 17.404 21.819 -1.730) 27.964 13.937 ( -12.927 -16.801 -0.624) 21.207 14.823 ( 5.939 11.647 1.241) 13.132 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 22.725 4.670 -1.316) 23.237 1.591 ( 13.032 12.024 4.593) 18.317 1.965 ( -1.159 -2.690 -10.135) 10.550 2.144 ( 8.965 -4.298 -2.686) 10.298 2.476 ( 10.434 7.031 1.102) 12.630 2.782 ( 16.371 8.105 1.294) 18.313 2.840 ( 0.655 14.717 3.506) 15.143 3.519 ( 0.717 -9.197 -0.238) 9.228 3.635 ( -1.874 3.508 1.386) 4.211 3.772 ( 8.445 2.793 -0.130) 8.896 4.610 ( 18.411 1.953 -0.323) 18.517 4.810 ( 2.255 10.434 -0.209) 10.677 5.245 ( -1.590 0.499 -0.469) 1.732 5.327 ( -3.342 -2.691 -0.195) 4.295 5.556 ( -0.417 -0.907 0.572) 1.151 5.595 ( 3.893 1.453 -0.585) 4.197 5.816 ( 8.457 0.563 -1.839) 8.673 6.412 ( -4.438 -1.060 2.418) 5.164 10.193 ( 2.050 -3.414 1.732) 4.343 10.896 ( 17.202 -22.550 0.210) 28.362 11.925 ( -21.114 -9.397 3.923) 23.441 13.590 ( 24.609 27.328 -3.354) 36.928 13.630 ( -15.798 -20.316 -0.859) 25.749 14.920 ( 3.080 14.700 -0.380) 15.024 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 11.553 7.386 1.731) 13.821 1.932 ( 21.532 2.006 -3.977) 21.988 1.945 ( 0.223 -2.727 -5.455) 6.103 2.276 ( 3.124 0.439 6.159) 6.920 2.643 ( 3.969 11.426 -3.228) 12.519 2.784 ( 1.847 9.909 2.965) 10.506 3.104 ( 7.879 4.200 -4.848) 10.160 3.507 ( -5.059 4.349 0.141) 6.673 3.595 ( 3.026 -5.323 0.807) 6.176 3.886 ( 1.255 -0.403 -0.479) 1.402 4.867 ( 3.163 7.511 -0.347) 8.157 4.942 ( 12.513 2.779 -0.975) 12.855 5.237 ( 0.245 0.932 5.744) 5.824 5.249 ( -3.392 -1.038 0.926) 3.666 5.588 ( 3.797 -1.018 -2.256) 4.533 5.664 ( 3.054 0.041 -0.385) 3.078 6.008 ( 9.286 -0.174 -0.209) 9.290 6.340 ( -2.652 0.003 0.745) 2.754 10.308 ( 9.117 -4.426 0.705) 10.159 11.303 ( 21.541 -27.085 -0.220) 34.607 11.547 ( -15.939 -8.326 -2.055) 18.100 13.241 ( -20.431 -25.160 -1.009) 32.426 14.074 ( 20.539 27.236 -1.754) 34.157 14.941 ( -1.123 17.353 -0.710) 17.404 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 3.062 -1.585 0.009) 3.448 2.022 ( 4.845 0.458 2.384) 5.419 2.227 ( 4.179 5.919 2.009) 7.519 2.400 ( 8.192 2.382 0.601) 8.552 2.632 ( 3.108 13.725 -3.092) 14.408 2.940 ( 8.161 3.756 -1.656) 9.135 3.135 ( -2.921 5.175 -6.516) 8.819 3.370 ( -7.541 6.710 0.867) 10.131 3.681 ( 4.066 -5.072 -0.949) 6.569 3.851 ( -3.681 -1.197 -0.504) 3.903 4.940 ( 4.011 4.034 -0.167) 5.691 5.135 ( 5.711 3.364 1.296) 6.754 5.145 ( -3.928 0.152 0.092) 3.932 5.273 ( 0.767 2.624 7.485) 7.969 5.692 ( 4.829 -1.128 -2.938) 5.764 5.722 ( 2.338 -0.343 -1.360) 2.727 6.175 ( 6.221 -0.929 0.130) 6.292 6.296 ( -1.623 0.016 0.195) 1.634 10.563 ( 14.846 -6.138 -1.391) 16.125 11.227 ( -15.351 -8.308 -4.071) 17.923 11.780 ( 23.919 -29.360 -0.559) 37.874 12.785 ( -23.204 -27.895 -1.021) 36.299 14.443 ( 15.051 25.367 -0.842) 29.508 14.870 ( -5.704 20.176 -0.516) 20.973 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( -3.234 -2.291 3.616) 5.365 2.021 ( 3.234 -2.291 3.616) 5.365 2.349 ( -7.151 9.593 1.283) 12.033 2.349 ( 7.151 9.593 1.283) 12.033 2.879 ( -12.780 3.333 -7.064) 14.978 2.879 ( 12.780 3.333 -7.064) 14.978 3.199 ( -8.381 7.345 -0.397) 11.151 3.199 ( 8.381 7.345 -0.397) 11.151 3.765 ( -4.181 -2.751 -0.721) 5.056 3.765 ( 4.181 -2.751 -0.721) 5.056 5.036 ( -5.055 1.457 0.050) 5.261 5.036 ( 5.055 1.457 0.050) 5.261 5.247 ( -3.417 3.523 4.540) 6.686 5.247 ( 3.417 3.523 4.540) 6.686 5.747 ( -0.355 -0.616 -2.185) 2.298 5.747 ( 0.355 -0.616 -2.185) 2.298 6.261 ( -2.349 -0.767 0.042) 2.471 6.261 ( 2.349 -0.767 0.042) 2.471 10.896 ( -16.446 -7.687 -3.465) 18.482 10.896 ( 16.446 -7.687 -3.465) 18.482 12.286 ( -24.469 -29.501 -0.847) 38.338 12.286 ( 24.469 -29.501 -0.847) 38.338 14.705 ( -10.206 22.986 -0.439) 25.154 14.705 ( 10.206 22.986 -0.439) 25.154 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 15.327 15.327 -0.606) 21.684 1.630 ( 13.024 13.024 1.689) 18.496 1.945 ( 6.575 6.575 -4.988) 10.551 1.973 ( -3.283 -3.283 -12.116) 12.976 2.335 ( 15.203 15.203 5.352) 22.156 2.704 ( 12.989 12.989 6.017) 19.330 3.200 ( 7.644 7.644 3.412) 11.336 3.377 ( -3.738 -3.738 1.322) 5.449 3.400 ( 6.894 6.894 1.129) 9.815 3.919 ( 2.669 2.669 0.534) 3.812 4.358 ( 13.099 13.099 -0.705) 18.539 4.945 ( 5.015 5.015 0.344) 7.100 5.277 ( -0.905 -0.905 -2.749) 3.032 5.321 ( -2.970 -2.970 -0.721) 4.261 5.545 ( -0.860 -0.860 -0.635) 1.372 5.573 ( 2.994 2.994 -1.507) 4.494 5.730 ( 3.838 3.838 -3.608) 6.517 6.454 ( -3.638 -3.638 3.945) 6.483 10.121 ( -3.784 -3.784 3.971) 6.664 10.418 ( -2.590 -2.590 -0.733) 3.736 12.065 ( -19.880 -19.880 7.775) 29.170 13.553 ( -19.765 -19.765 -1.097) 27.973 13.656 ( 29.544 29.544 -4.950) 42.073 15.054 ( 9.981 9.981 0.882) 14.143 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 19.130 10.494 -3.025) 22.028 1.836 ( 7.723 9.725 1.875) 12.559 1.914 ( -1.160 -1.580 -8.591) 8.811 2.157 ( 11.867 6.080 -1.858) 13.462 2.630 ( 11.667 8.471 2.336) 14.606 2.987 ( 13.064 10.889 2.545) 17.196 3.193 ( -3.055 16.519 2.835) 17.036 3.347 ( 0.874 -5.811 0.669) 5.914 3.619 ( 7.102 -3.458 2.129) 8.181 3.921 ( -0.490 8.084 -0.006) 8.099 4.701 ( 17.770 7.445 -0.636) 19.277 5.007 ( 1.567 7.425 0.327) 7.596 5.253 ( -0.998 0.035 1.032) 1.436 5.271 ( -1.923 -2.125 -0.563) 2.920 5.522 ( -0.165 -2.152 -1.819) 2.822 5.621 ( 1.374 0.563 1.266) 1.952 5.858 ( 7.833 3.913 -3.608) 9.470 6.391 ( -2.389 -0.735 2.184) 3.319 10.087 ( 0.941 -6.729 3.235) 7.525 10.477 ( 7.738 -14.922 -0.351) 16.812 11.657 ( -18.523 -15.585 1.313) 24.243 13.118 ( -22.064 -26.410 -1.219) 34.435 14.229 ( 25.053 30.342 -3.635) 39.515 15.226 ( 6.439 13.814 0.872) 15.266 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 3.640 -1.768 -2.297) 4.653 1.977 ( 5.728 5.790 1.531) 8.287 2.058 ( 17.688 8.880 -5.610) 20.571 2.369 ( 7.665 8.100 3.834) 11.792 2.830 ( 8.348 7.609 -1.749) 11.430 3.069 ( -3.661 14.774 1.128) 15.263 3.238 ( 5.120 8.315 -0.960) 9.812 3.416 ( 5.626 -6.705 -0.191) 8.755 3.637 ( -3.498 1.979 3.635) 5.419 3.912 ( -1.634 3.654 -1.612) 4.315 5.021 ( 1.269 6.616 -0.482) 6.754 5.035 ( 11.932 5.821 -0.958) 13.311 5.222 ( -2.696 -0.436 -0.500) 2.776 5.275 ( 3.331 2.242 5.876) 7.117 5.550 ( 3.059 -2.805 -1.994) 4.604 5.658 ( 2.389 -0.553 -0.679) 2.545 6.026 ( 7.861 2.347 -1.203) 8.292 6.350 ( -1.744 1.067 1.058) 2.302 10.170 ( 7.104 -8.972 1.272) 11.514 10.723 ( 15.503 -25.475 0.223) 29.822 11.300 ( -15.990 -14.949 -1.978) 21.978 12.635 ( -24.310 -31.468 -1.224) 39.784 14.687 ( 18.841 29.276 -2.512) 34.905 15.317 ( 2.214 17.456 0.899) 17.619 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 3.890 0.195 1.335) 4.117 2.051 ( 0.832 2.855 2.618) 3.962 2.395 ( 11.530 8.421 -2.116) 14.434 2.499 ( 6.070 7.367 3.428) 10.142 2.926 ( 0.562 12.437 -4.012) 13.080 3.056 ( 2.676 8.198 -0.186) 8.626 3.282 ( 1.028 8.163 -3.611) 8.985 3.509 ( -3.355 4.005 1.497) 5.435 3.568 ( 3.373 -4.034 0.462) 5.278 3.832 ( -5.707 -0.048 -1.781) 5.978 5.031 ( 1.114 4.214 -0.084) 4.359 5.145 ( -3.387 0.144 -0.025) 3.390 5.245 ( 6.830 6.706 0.207) 9.573 5.355 ( 2.494 5.226 5.399) 7.917 5.643 ( 5.059 -3.763 -1.914) 6.589 5.708 ( 1.892 -0.995 -1.732) 2.751 6.169 ( 5.666 0.967 -0.037) 5.748 6.311 ( -2.074 1.560 0.636) 2.672 10.376 ( 12.389 -11.703 -0.677) 17.056 10.979 ( -15.201 -15.283 -2.819) 21.739 11.107 ( 21.129 -32.385 0.124) 38.668 12.114 ( -25.550 -34.599 -0.992) 43.022 15.013 ( 12.658 27.234 -1.351) 30.063 15.316 ( -2.317 21.068 0.589) 21.204 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -3.622 1.733 3.404) 5.264 2.015 ( 3.622 1.733 3.404) 5.264 2.540 ( -3.459 8.246 1.414) 9.053 2.540 ( 3.459 8.246 1.414) 9.053 3.008 ( -6.457 8.570 -4.762) 11.739 3.008 ( 6.457 8.570 -4.762) 11.739 3.373 ( -6.975 8.374 0.110) 10.899 3.373 ( 6.975 8.374 0.110) 10.899 3.696 ( -6.857 -3.358 -1.251) 7.737 3.696 ( 6.857 -3.358 -1.251) 7.737 5.074 ( -2.975 2.102 0.029) 3.642 5.074 ( 2.975 2.102 0.029) 3.642 5.350 ( -2.881 6.243 2.743) 7.403 5.350 ( 2.881 6.243 2.743) 7.403 5.717 ( -1.481 -2.429 -1.837) 3.387 5.717 ( 1.481 -2.429 -1.837) 3.387 6.259 ( -3.131 0.996 0.421) 3.312 6.259 ( 3.131 0.996 0.421) 3.312 10.665 ( -14.844 -14.251 -2.187) 20.694 10.665 ( 14.844 -14.251 -2.187) 20.694 11.587 ( -24.627 -35.217 -0.441) 42.976 11.587 ( 24.627 -35.217 -0.441) 42.976 15.218 ( -7.166 24.439 -0.214) 25.468 15.218 ( 7.166 24.439 -0.214) 25.468 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 5.221 5.221 -2.836) 7.910 1.981 ( 10.590 10.590 -5.662) 16.011 1.986 ( 5.527 5.527 1.050) 7.887 2.357 ( 11.574 11.574 -1.870) 16.474 2.820 ( 9.019 9.019 3.588) 13.250 3.209 ( 9.739 9.739 0.281) 13.776 3.263 ( -1.129 -1.129 0.023) 1.597 3.444 ( 2.384 2.384 2.825) 4.399 3.567 ( 1.793 1.793 3.251) 4.123 4.028 ( 1.886 1.886 0.094) 2.668 4.919 ( 12.517 12.517 -0.748) 17.717 5.115 ( 3.152 3.152 0.847) 4.537 5.248 ( -0.346 -0.346 2.557) 2.603 5.253 ( 0.921 0.921 -1.123) 1.719 5.482 ( -1.467 -1.467 -2.391) 3.166 5.625 ( 0.631 0.631 0.406) 0.981 5.972 ( 6.443 6.443 -2.866) 9.552 6.384 ( -0.042 -0.042 1.726) 1.727 9.952 ( -4.494 -4.494 3.287) 7.155 10.301 ( -3.025 -3.025 -0.484) 4.305 11.307 ( -17.517 -17.517 -0.706) 24.782 12.552 ( -27.747 -27.747 -1.049) 39.255 14.805 ( 24.519 24.519 -3.397) 34.841 15.477 ( 10.120 10.120 1.732) 14.416 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 4.395 2.154 -0.204) 4.899 2.084 ( 3.850 4.550 0.971) 6.039 2.279 ( 15.628 11.963 -3.926) 20.069 2.577 ( 8.229 11.238 1.030) 13.967 2.988 ( 7.367 7.471 0.874) 10.529 3.287 ( 3.470 -2.340 -0.126) 4.187 3.331 ( -1.084 7.347 -0.587) 7.450 3.414 ( 1.478 6.129 0.524) 6.326 3.621 ( 0.399 -1.879 3.846) 4.299 4.003 ( -4.134 3.457 -1.052) 5.490 5.134 ( -0.825 4.568 0.400) 4.659 5.142 ( 6.104 3.580 0.260) 7.081 5.263 ( 2.874 2.850 0.082) 4.048 5.341 ( 7.860 6.027 0.804) 9.937 5.473 ( 1.050 -4.330 -0.680) 4.507 5.662 ( 2.525 1.593 -1.026) 3.156 6.105 ( 6.126 4.850 -1.232) 7.910 6.380 ( -0.521 1.591 1.215) 2.069 9.941 ( 3.486 -11.856 1.432) 12.440 10.322 ( 4.977 -12.888 0.569) 13.827 10.946 ( -16.885 -18.538 -1.284) 25.108 11.971 ( -28.000 -31.849 -0.753) 42.414 15.241 ( 17.356 23.447 -2.669) 29.293 15.643 ( 5.759 13.614 1.927) 14.907 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 5.879 3.916 2.145) 7.383 2.131 ( 0.213 4.381 1.577) 4.661 2.569 ( 10.976 8.824 -1.521) 14.165 2.685 ( 2.867 9.976 3.430) 10.932 3.113 ( 3.832 6.435 -3.741) 8.372 3.253 ( -3.461 7.835 1.406) 8.680 3.422 ( 8.315 0.334 -0.890) 8.369 3.464 ( 2.789 1.790 -2.108) 3.928 3.586 ( -3.239 0.827 2.763) 4.337 3.865 ( -8.847 2.536 -1.861) 9.390 5.116 ( -0.354 4.236 0.240) 4.258 5.161 ( -1.692 1.764 0.605) 2.518 5.372 ( 5.933 3.556 0.234) 6.921 5.480 ( 2.052 4.194 0.439) 4.690 5.556 ( 7.589 -1.148 -0.347) 7.683 5.704 ( 0.947 1.822 -0.975) 2.273 6.219 ( 4.745 3.474 -0.089) 5.882 6.356 ( -1.868 2.435 0.873) 3.191 10.083 ( 9.598 -16.012 -0.078) 18.669 10.514 ( 13.675 -23.510 1.011) 27.217 10.612 ( -15.146 -19.363 -0.996) 24.603 11.399 ( -26.575 -33.300 -0.329) 42.606 15.529 ( 10.439 21.780 -1.432) 24.195 15.714 ( 1.005 16.803 1.315) 16.884 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( -4.327 4.747 2.577) 6.921 2.086 ( 4.327 4.747 2.577) 6.921 2.702 ( -2.031 7.967 1.916) 8.442 2.702 ( 2.031 7.967 1.916) 8.442 3.180 ( -3.629 6.413 -2.561) 7.801 3.180 ( 3.629 6.413 -2.561) 7.801 3.510 ( -3.488 4.010 0.141) 5.317 3.510 ( 3.488 4.010 0.141) 5.317 3.652 ( -11.121 -0.113 -1.549) 11.228 3.652 ( 11.121 -0.113 -1.549) 11.228 5.126 ( -1.283 3.087 0.444) 3.373 5.126 ( 1.283 3.087 0.444) 3.373 5.469 ( -2.843 2.860 0.296) 4.043 5.469 ( 2.843 2.860 0.296) 4.043 5.680 ( -3.568 1.333 -0.603) 3.857 5.680 ( 3.568 1.333 -0.603) 3.857 6.302 ( -3.264 2.811 0.549) 4.343 6.302 ( 3.264 2.811 0.549) 4.343 10.319 ( -12.862 -18.336 -0.621) 22.406 10.319 ( 12.862 -18.336 -0.621) 22.406 10.888 ( -21.881 -30.954 0.399) 37.909 10.888 ( 21.881 -30.954 0.399) 37.909 15.681 ( -4.310 19.556 0.054) 20.026 15.681 ( 4.310 19.556 0.054) 20.026 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 5.843 5.843 1.507) 8.400 2.167 ( 3.427 3.427 0.719) 4.899 2.538 ( 12.373 12.373 -1.990) 17.611 2.807 ( 9.523 9.523 -0.487) 13.477 3.132 ( 6.245 6.245 2.728) 9.243 3.230 ( -0.774 -0.774 -0.632) 1.264 3.416 ( -3.093 -3.093 2.571) 5.073 3.484 ( 4.073 4.073 -3.443) 6.710 3.619 ( 0.948 0.948 2.859) 3.157 4.013 ( -2.876 -2.876 -1.247) 4.255 5.204 ( 2.471 2.471 0.989) 3.632 5.230 ( 2.883 2.883 1.063) 4.213 5.279 ( 1.669 1.669 0.231) 2.372 5.394 ( -2.114 -2.114 0.257) 3.000 5.535 ( 10.094 10.094 -2.565) 14.503 5.726 ( 3.920 3.920 -0.143) 5.546 6.208 ( 4.699 4.699 -0.636) 6.676 6.405 ( 0.575 0.575 1.097) 1.365 9.756 ( -4.578 -4.578 0.624) 6.505 10.147 ( -4.612 -4.612 1.610) 6.719 10.556 ( -18.294 -18.294 -0.009) 25.872 11.327 ( -29.718 -29.718 -0.174) 42.028 15.652 ( 16.027 16.027 -2.160) 22.768 15.877 ( 8.832 8.832 2.135) 12.671 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 6.597 6.415 1.991) 9.415 2.219 ( 1.125 3.852 0.781) 4.088 2.767 ( 8.891 9.982 0.455) 13.376 2.911 ( 0.794 11.506 1.676) 11.655 3.198 ( 1.195 1.413 -2.176) 2.857 3.305 ( -1.719 -1.763 0.939) 2.635 3.371 ( 8.186 -2.322 1.908) 8.720 3.550 ( 2.418 3.370 -1.827) 4.533 3.617 ( -1.078 2.189 -0.210) 2.449 3.887 ( -8.798 -1.214 -1.450) 8.999 5.212 ( -0.683 4.728 0.696) 4.827 5.229 ( -1.215 4.721 1.303) 5.046 5.375 ( 4.850 -2.007 0.312) 5.258 5.410 ( 2.533 -4.634 0.607) 5.316 5.715 ( 6.680 9.557 -2.117) 11.851 5.796 ( 2.258 5.965 -0.177) 6.380 6.295 ( 3.621 3.434 -0.001) 4.990 6.399 ( -1.154 1.476 0.861) 2.062 9.766 ( 5.234 -12.577 0.277) 13.626 10.131 ( 3.589 -13.931 2.125) 14.542 10.207 ( -14.895 -18.584 1.064) 23.841 10.752 ( -24.899 -28.419 0.379) 37.785 15.909 ( 8.779 14.692 -1.074) 17.148 16.007 ( 3.579 11.283 1.509) 11.933 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -3.479 5.449 1.394) 6.614 2.196 ( 3.479 5.449 1.394) 6.614 2.888 ( -2.928 9.926 2.400) 10.624 2.888 ( 2.928 9.926 2.400) 10.624 3.236 ( -2.834 -0.768 -0.716) 3.022 3.236 ( 2.834 -0.768 -0.716) 3.022 3.548 ( -4.256 0.353 -1.509) 4.530 3.548 ( 4.256 0.353 -1.509) 4.530 3.679 ( -9.589 1.367 -0.741) 9.714 3.679 ( 9.589 1.367 -0.741) 9.714 5.208 ( -0.454 4.676 1.094) 4.823 5.208 ( 0.454 4.676 1.094) 4.823 5.437 ( -0.716 -3.603 0.485) 3.705 5.437 ( 0.716 -3.603 0.485) 3.705 5.803 ( -1.816 8.036 -1.073) 8.308 5.803 ( 1.816 8.036 -1.073) 8.308 6.359 ( -2.567 2.358 0.516) 3.523 6.359 ( 2.567 2.358 0.516) 3.523 9.941 ( -10.807 -16.817 0.953) 20.013 9.941 ( 10.807 -16.817 0.953) 20.013 10.325 ( -15.358 -23.033 1.326) 27.715 10.325 ( 15.358 -23.033 1.326) 27.715 16.022 ( -2.232 13.178 0.296) 13.369 16.022 ( 2.232 13.178 0.296) 13.369 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 5.646 5.646 1.272) 8.086 2.285 ( 2.282 2.282 0.559) 3.275 2.970 ( 9.001 9.001 2.132) 12.907 3.099 ( 3.628 3.628 -1.067) 5.240 3.183 ( -1.528 -1.528 -1.437) 2.594 3.284 ( -1.567 -1.567 3.193) 3.887 3.340 ( 3.620 3.620 1.276) 5.277 3.593 ( 0.248 0.248 -0.916) 0.980 3.650 ( 1.111 1.111 -2.735) 3.154 3.806 ( -6.066 -6.066 -0.781) 8.614 5.287 ( 1.472 1.472 0.991) 2.306 5.325 ( -0.051 -0.051 0.519) 0.524 5.333 ( 1.980 1.980 2.350) 3.655 5.358 ( 0.569 0.569 1.559) 1.754 5.882 ( 5.963 5.963 -2.469) 8.787 5.909 ( 4.193 4.193 -0.965) 6.007 6.355 ( 2.346 2.346 0.189) 3.323 6.412 ( -0.200 -0.200 0.715) 0.769 9.611 ( -2.006 -2.006 1.124) 3.051 9.873 ( -13.047 -13.047 2.678) 18.644 9.926 ( -5.448 -5.448 2.501) 8.101 10.237 ( -20.524 -20.524 0.776) 29.036 16.140 ( 7.582 7.582 -0.377) 10.729 16.180 ( 5.352 5.352 1.174) 7.659 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -1.609 3.816 0.692) 4.199 2.296 ( 1.609 3.816 0.692) 4.199 3.097 ( -2.222 8.370 0.896) 8.706 3.097 ( 2.222 8.370 0.896) 8.706 3.200 ( -4.235 -0.341 1.068) 4.381 3.200 ( 4.235 -0.341 1.068) 4.381 3.514 ( -8.237 -4.041 -1.168) 9.248 3.514 ( 8.237 -4.041 -1.168) 9.248 3.692 ( -3.542 0.149 -0.924) 3.664 3.692 ( 3.542 0.149 -0.924) 3.664 5.297 ( -0.665 3.007 1.254) 3.325 5.297 ( 0.665 3.007 1.254) 3.325 5.378 ( -0.229 -1.352 1.980) 2.409 5.378 ( 0.229 -1.352 1.980) 2.409 5.950 ( -0.534 5.370 -1.921) 5.728 5.950 ( 0.534 5.370 -1.921) 5.728 6.394 ( -1.428 0.989 0.463) 1.797 6.394 ( 1.428 0.989 0.463) 1.797 9.668 ( -6.732 -8.628 2.584) 11.244 9.668 ( 6.732 -8.628 2.584) 11.244 9.937 ( -7.410 -13.825 1.558) 15.763 9.937 ( 7.410 -13.825 1.558) 15.763 16.227 ( -0.900 6.563 0.461) 6.641 16.227 ( 0.900 6.563 0.461) 6.641 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 0.000 0.000 0.530) 0.530 2.339 ( 0.000 0.000 0.530) 0.530 3.134 ( 0.000 0.000 -0.258) 0.258 3.134 ( 0.000 0.000 -0.258) 0.258 3.296 ( -0.000 -0.000 0.716) 0.716 3.296 ( 0.000 0.000 0.716) 0.716 3.419 ( 0.000 0.000 0.799) 0.799 3.419 ( 0.000 0.000 0.799) 0.799 3.693 ( 0.000 0.000 -1.346) 1.346 3.693 ( 0.000 0.000 -1.346) 1.346 5.319 ( 0.000 0.000 0.960) 0.960 5.319 ( 0.000 0.000 0.959) 0.959 5.378 ( 0.000 0.000 2.892) 2.892 5.378 ( 0.000 0.000 2.892) 2.892 6.008 ( 0.000 0.000 -2.168) 2.168 6.008 ( 0.000 0.000 -2.168) 2.168 6.404 ( 0.000 0.000 0.435) 0.435 6.404 ( 0.000 0.000 0.435) 0.435 9.584 ( 0.000 0.000 3.674) 3.674 9.584 ( 0.000 0.000 3.674) 3.674 9.783 ( 0.000 0.000 1.150) 1.150 9.783 ( 0.000 0.000 1.150) 1.150 16.295 ( 0.000 0.000 0.519) 0.519 16.295 ( 0.000 0.000 0.519) 0.519 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.000 0.000 17.031) 17.031 0.752 ( 0.000 0.000 17.031) 17.031 1.399 ( -0.000 0.000 34.843) 34.843 1.513 ( -0.000 -0.000 -12.359) 12.359 1.513 ( -0.000 0.000 -12.359) 12.359 2.556 ( 0.000 0.000 -23.635) 23.635 2.838 ( -0.000 -0.000 6.703) 6.703 2.838 ( -0.000 -0.000 6.703) 6.703 3.668 ( 0.000 0.000 -3.345) 3.345 3.668 ( 0.000 0.000 -3.345) 3.345 3.808 ( 0.000 0.000 0.462) 0.462 4.536 ( -0.000 -0.000 0.274) 0.274 4.536 ( -0.000 0.000 0.274) 0.274 5.495 ( 0.000 0.000 0.064) 0.064 5.495 ( 0.000 0.000 0.064) 0.064 5.501 ( 0.000 0.000 4.571) 4.571 5.682 ( 0.000 0.000 -2.207) 2.207 7.099 ( 0.000 0.000 -0.042) 0.042 10.318 ( 0.000 0.000 -1.181) 1.181 10.569 ( 0.000 0.000 1.824) 1.824 10.569 ( -0.000 0.000 1.824) 1.824 14.378 ( -0.000 -0.000 -0.005) 0.005 14.378 ( 0.000 0.000 -0.005) 0.005 15.923 ( -0.000 0.000 0.622) 0.622 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 15.124 0.000 15.415) 21.596 0.938 ( 11.276 0.000 16.429) 19.927 1.517 ( 12.129 0.000 1.710) 12.249 1.576 ( 6.115 0.000 -13.009) 14.375 1.668 ( 13.832 0.000 7.904) 15.931 2.397 ( -6.038 0.000 -11.036) 12.580 2.830 ( -0.850 0.000 6.289) 6.346 3.097 ( 17.430 0.000 2.883) 17.667 3.655 ( -1.268 0.000 -2.920) 3.184 3.734 ( -2.744 0.000 -1.030) 2.930 3.837 ( 13.177 0.000 -1.776) 13.296 4.551 ( 1.414 0.000 0.204) 1.429 4.829 ( 20.820 0.000 -8.632) 22.538 5.338 ( -7.707 0.000 -1.130) 7.789 5.480 ( -1.452 0.000 0.069) 1.453 5.600 ( 3.581 0.000 2.567) 4.406 5.669 ( -0.744 0.000 -0.373) 0.833 6.903 ( -13.021 0.000 3.094) 13.384 10.292 ( -2.143 0.000 -0.937) 2.339 10.642 ( 6.975 0.000 1.514) 7.137 11.324 ( 53.912 0.000 -4.657) 54.113 14.223 ( -26.788 0.000 4.956) 27.243 14.324 ( -5.231 0.000 -0.001) 5.231 15.024 ( -49.724 0.000 15.058) 51.954 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 11.297 0.000 12.771) 17.051 1.270 ( 15.128 0.000 12.554) 19.659 1.710 ( 5.387 0.000 -15.336) 16.255 1.776 ( 13.134 0.000 -12.593) 18.196 2.111 ( 24.233 0.000 7.872) 25.480 2.398 ( 5.945 0.000 -2.302) 6.375 2.801 ( -1.937 0.000 5.169) 5.520 3.472 ( 17.247 0.000 2.727) 17.462 3.614 ( -2.643 0.000 -1.844) 3.223 3.680 ( -1.737 0.000 -1.268) 2.151 4.197 ( 19.450 0.000 -0.440) 19.455 4.595 ( 2.859 0.000 0.046) 2.859 5.214 ( -2.264 0.000 -3.458) 4.133 5.245 ( 16.487 0.000 -7.822) 18.249 5.435 ( -2.848 0.000 0.082) 2.849 5.638 ( -0.282 0.000 2.592) 2.607 5.685 ( 3.054 0.000 0.556) 3.105 6.658 ( -10.444 0.000 3.421) 10.990 10.247 ( -1.594 0.000 0.094) 1.597 10.856 ( 13.440 0.000 0.734) 13.460 12.331 ( 38.045 0.000 0.731) 38.052 13.152 ( -51.271 0.000 9.560) 52.155 14.162 ( -10.297 0.000 -0.013) 10.297 14.679 ( -0.959 0.000 0.857) 1.286 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 16.584 0.000 3.216) 16.893 1.547 ( 11.954 0.000 7.262) 13.987 1.794 ( 3.915 0.000 -10.348) 11.064 2.093 ( 16.046 0.000 -8.556) 18.184 2.434 ( 6.521 0.000 3.871) 7.584 2.668 ( 16.685 0.000 -1.987) 16.803 2.750 ( -2.798 0.000 3.657) 4.605 3.544 ( -4.186 0.000 -0.638) 4.234 3.650 ( 0.156 0.000 -0.073) 0.172 3.779 ( 10.074 0.000 0.477) 10.085 4.597 ( 18.104 0.000 0.559) 18.113 4.670 ( 4.246 0.000 -0.082) 4.247 5.200 ( 2.432 0.000 -2.531) 3.510 5.362 ( -4.122 0.000 0.094) 4.123 5.529 ( 8.268 0.000 -2.778) 8.723 5.623 ( -0.721 0.000 3.985) 4.050 5.799 ( 8.762 0.000 -0.894) 8.808 6.472 ( -7.324 0.000 2.116) 7.623 10.250 ( 2.415 0.000 0.784) 2.539 11.193 ( 18.811 0.000 -0.159) 18.812 12.134 ( -32.554 0.000 5.745) 33.057 13.172 ( 29.223 0.000 -3.283) 29.407 13.898 ( -15.006 0.000 -0.104) 15.006 14.691 ( 0.624 0.000 -1.542) 1.663 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 11.003 0.000 3.312) 11.491 1.797 ( 14.299 0.000 -4.756) 15.069 1.929 ( 11.555 0.000 -2.912) 11.916 2.373 ( 8.256 0.000 -4.263) 9.292 2.484 ( -1.100 0.000 9.111) 9.177 2.718 ( 1.838 0.000 1.410) 2.317 2.902 ( 4.798 0.000 -9.463) 10.610 3.438 ( -5.958 0.000 0.120) 5.959 3.671 ( 1.935 0.000 -0.322) 1.961 3.897 ( 1.349 0.000 0.052) 1.350 4.770 ( 5.389 0.000 -0.108) 5.390 4.926 ( 13.328 0.000 1.592) 13.423 5.265 ( -5.190 0.000 0.095) 5.191 5.310 ( 6.941 0.000 1.251) 7.053 5.587 ( 0.264 0.000 1.338) 1.364 5.647 ( 2.357 0.000 -0.827) 2.497 6.017 ( 10.469 0.000 0.023) 10.469 6.355 ( -4.032 0.000 0.661) 4.085 10.361 ( 8.376 0.000 0.182) 8.378 11.592 ( -20.628 0.000 -2.106) 20.736 11.627 ( 22.540 0.000 -0.814) 22.554 13.542 ( -19.105 0.000 -0.320) 19.108 13.716 ( 22.734 0.000 -0.867) 22.750 14.677 ( -2.261 0.000 -1.848) 2.920 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 10.451 0.000 1.206) 10.520 2.010 ( 9.021 0.000 2.763) 9.435 2.249 ( 11.961 0.000 -4.631) 12.826 2.375 ( -5.678 0.000 -0.621) 5.712 2.429 ( -0.213 0.000 6.954) 6.958 2.877 ( -6.111 0.000 -12.238) 13.679 2.877 ( 10.674 0.000 -1.202) 10.741 3.294 ( -8.014 0.000 0.148) 8.015 3.721 ( 2.778 0.000 -0.668) 2.857 3.866 ( -3.372 0.000 -0.075) 3.373 4.891 ( 6.098 0.000 -0.053) 6.098 5.148 ( -5.946 0.000 0.074) 5.947 5.160 ( 9.514 0.000 3.939) 10.297 5.392 ( -0.374 0.000 6.419) 6.429 5.637 ( 4.246 0.000 -3.037) 5.220 5.688 ( 1.466 0.000 -2.480) 2.881 6.193 ( 6.025 0.000 0.338) 6.034 6.298 ( -1.627 0.000 -0.078) 1.629 10.591 ( 13.324 0.000 -1.789) 13.443 11.220 ( -16.140 0.000 -4.624) 16.790 12.117 ( 24.310 0.000 -1.063) 24.334 13.110 ( -22.274 0.000 -0.640) 22.283 14.121 ( 16.413 0.000 -0.280) 16.415 14.588 ( -6.454 0.000 -1.263) 6.577 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -8.471 0.000 7.871) 11.563 2.196 ( 8.471 0.000 7.871) 11.563 2.214 ( -9.183 0.000 0.180) 9.185 2.214 ( 9.183 0.000 0.180) 9.185 2.660 ( -13.647 0.000 -11.310) 17.724 2.660 ( 13.647 0.000 -11.310) 17.724 3.104 ( -10.197 0.000 -0.428) 10.206 3.104 ( 10.197 0.000 -0.428) 10.206 3.788 ( -3.668 0.000 -0.321) 3.682 3.788 ( 3.668 0.000 -0.321) 3.682 5.020 ( -6.279 0.000 0.022) 6.279 5.020 ( 6.279 0.000 0.022) 6.279 5.321 ( -5.810 0.000 5.829) 8.230 5.321 ( 5.810 0.000 5.829) 8.230 5.698 ( -0.981 0.000 -3.225) 3.370 5.698 ( 0.981 0.000 -3.225) 3.370 6.269 ( -1.814 0.000 -0.080) 1.815 6.269 ( 1.814 0.000 -0.080) 1.815 10.894 ( -15.347 0.000 -3.974) 15.853 10.894 ( 15.347 0.000 -3.974) 15.853 12.624 ( -24.135 0.000 -0.948) 24.153 12.624 ( 24.135 0.000 -0.948) 24.153 14.406 ( -11.113 0.000 -0.530) 11.125 14.406 ( 11.113 0.000 -0.530) 11.125 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 4.127 4.127 17.946) 18.871 1.093 ( 13.264 13.264 7.743) 20.294 1.606 ( 4.137 4.137 -9.291) 10.980 1.670 ( 5.873 5.873 -17.633) 19.491 1.796 ( 15.948 15.948 18.880) 29.413 2.384 ( 1.869 1.869 -6.105) 6.653 2.979 ( 6.205 6.205 5.568) 10.392 3.124 ( 7.819 7.819 2.694) 11.381 3.620 ( -6.025 -6.025 0.241) 8.524 3.770 ( 3.943 3.943 -1.825) 5.867 3.872 ( 8.488 8.488 -1.395) 12.084 4.704 ( 6.177 6.177 0.020) 8.736 4.940 ( 13.461 13.461 -11.625) 22.306 5.289 ( -4.046 -4.046 -2.137) 6.108 5.437 ( -2.611 -2.611 -0.219) 3.700 5.641 ( 2.481 2.481 1.976) 4.027 5.659 ( -0.869 -0.869 0.648) 1.390 6.800 ( -8.295 -8.295 3.544) 12.254 10.261 ( -2.168 -2.168 -1.558) 3.439 10.548 ( -1.430 -1.430 3.234) 3.814 11.920 ( 41.854 41.854 -4.418) 59.355 13.883 ( -40.838 -40.838 14.236) 59.482 14.163 ( -10.295 -10.295 -0.427) 14.565 14.821 ( -4.949 -4.949 6.010) 9.226 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 11.345 1.360 10.886) 15.781 1.420 ( 15.676 10.522 6.730) 20.043 1.718 ( 3.842 1.533 -12.209) 12.891 1.761 ( 7.988 -0.770 -12.934) 15.222 2.205 ( 19.299 8.164 6.874) 22.054 2.531 ( 11.725 11.913 1.260) 16.762 2.972 ( -2.848 14.641 4.163) 15.486 3.444 ( 17.173 -2.518 2.273) 17.505 3.532 ( -2.365 -8.548 -0.109) 8.870 3.757 ( -2.431 10.093 -0.602) 10.399 4.207 ( 19.452 1.691 -0.400) 19.530 4.765 ( 1.732 11.869 -0.411) 12.001 5.214 ( -2.211 0.006 -3.272) 3.949 5.290 ( 16.632 4.922 -8.036) 19.116 5.384 ( -2.593 -3.899 -0.314) 4.693 5.636 ( -1.137 -1.755 2.301) 3.109 5.687 ( 2.169 1.060 0.640) 2.498 6.616 ( -8.680 -3.771 3.227) 9.999 10.221 ( -1.434 -2.208 -0.146) 2.637 10.634 ( 9.181 -14.282 2.222) 17.123 12.625 ( 0.237 6.880 11.886) 13.736 13.021 ( -9.500 2.626 -3.880) 10.592 13.924 ( -13.174 -17.569 -0.650) 21.969 14.843 ( 3.594 11.330 0.726) 11.909 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 17.682 1.735 2.353) 17.922 1.682 ( 10.137 9.446 4.699) 14.631 1.765 ( 2.816 -2.063 -10.264) 10.841 2.048 ( 16.461 -1.497 -6.117) 17.625 2.509 ( 9.569 5.992 1.895) 11.448 2.809 ( 12.403 11.089 1.191) 16.680 2.902 ( -3.369 13.966 2.712) 14.620 3.513 ( 0.312 -7.594 -0.315) 7.607 3.668 ( -2.095 5.984 1.859) 6.607 3.765 ( 8.623 0.405 -0.654) 8.657 4.610 ( 18.349 1.690 0.318) 18.430 4.805 ( 2.358 10.481 -0.249) 10.746 5.216 ( 2.849 1.517 -2.119) 3.861 5.323 ( -3.275 -3.210 -0.210) 4.591 5.545 ( 5.281 1.019 -2.117) 5.780 5.623 ( 0.485 -0.116 3.952) 3.984 5.779 ( 8.580 -1.382 -2.157) 8.954 6.457 ( -6.297 -1.230 2.015) 6.725 10.221 ( 1.977 -2.705 0.942) 3.480 10.906 ( 16.432 -21.902 0.750) 27.391 12.008 ( -29.952 -11.769 4.146) 32.447 13.520 ( 27.973 27.914 -3.489) 39.672 13.611 ( -16.827 -22.128 -0.915) 27.814 14.911 ( 2.407 16.102 -0.416) 16.286 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 16.513 3.682 -4.126) 17.414 1.850 ( 7.746 1.527 0.495) 7.911 1.894 ( 10.542 1.082 -1.371) 10.685 2.348 ( 10.419 0.278 1.088) 10.479 2.626 ( 2.040 9.278 1.822) 9.672 2.825 ( -1.504 10.262 1.353) 10.459 2.995 ( 3.654 8.362 -5.841) 10.835 3.510 ( -2.934 2.771 0.130) 4.037 3.612 ( 0.007 -1.306 0.810) 1.537 3.876 ( 1.192 -1.700 -0.523) 2.141 4.860 ( 3.429 7.167 -0.347) 7.953 4.949 ( 13.428 2.447 1.286) 13.709 5.244 ( -4.334 -1.717 -0.110) 4.663 5.329 ( 6.914 1.780 1.843) 7.373 5.573 ( 0.583 -1.482 1.165) 1.974 5.649 ( 1.502 -0.010 -0.971) 1.788 6.000 ( 10.529 -1.191 -0.594) 10.613 6.356 ( -3.603 0.234 0.777) 3.693 10.319 ( 7.625 -4.030 0.382) 8.633 11.300 ( 21.021 -26.243 -0.094) 33.624 11.503 ( -19.667 -8.405 -2.204) 21.501 13.220 ( -20.501 -25.823 -0.988) 32.986 14.039 ( 21.716 26.229 -1.619) 34.091 14.928 ( -1.081 19.066 -0.629) 19.107 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 6.980 -0.821 3.188) 7.718 2.059 ( 7.134 1.514 1.422) 7.430 2.212 ( 13.570 2.636 -3.975) 14.384 2.462 ( 2.621 3.648 5.472) 7.080 2.585 ( -3.625 13.881 -0.648) 14.361 2.865 ( -0.215 3.233 -7.304) 7.990 3.019 ( 3.428 9.018 -3.995) 10.442 3.383 ( -8.121 7.709 0.462) 11.207 3.666 ( 3.747 -4.705 -0.580) 6.042 3.841 ( -3.715 -2.240 -0.526) 4.370 4.938 ( 4.275 3.975 -0.079) 5.838 5.145 ( -5.119 -0.246 0.015) 5.125 5.187 ( 9.488 2.502 3.233) 10.332 5.411 ( -0.270 1.797 6.322) 6.578 5.630 ( 4.542 -0.729 -2.949) 5.464 5.683 ( 1.509 -0.587 -2.643) 3.099 6.178 ( 6.247 -1.119 0.178) 6.349 6.300 ( -1.910 0.424 0.178) 1.965 10.533 ( 12.595 -5.569 -1.481) 13.850 11.142 ( -15.826 -7.448 -4.194) 17.987 11.768 ( 23.595 -28.649 -0.565) 37.119 12.764 ( -23.119 -28.207 -0.966) 36.483 14.427 ( 15.665 24.697 -0.773) 29.256 14.860 ( -5.507 21.328 -0.489) 22.033 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( -3.336 -2.586 4.325) 6.044 2.103 ( 3.336 -2.586 4.325) 6.044 2.393 ( -6.993 9.838 3.770) 12.645 2.393 ( 6.993 9.838 3.770) 12.645 2.709 ( -11.314 5.395 -10.207) 16.164 2.709 ( 11.314 5.395 -10.207) 16.164 3.191 ( -9.898 7.600 -0.379) 12.485 3.191 ( 9.898 7.600 -0.379) 12.485 3.751 ( -4.404 -3.225 -0.578) 5.489 3.751 ( 4.404 -3.225 -0.578) 5.489 5.037 ( -5.106 1.438 0.046) 5.305 5.037 ( 5.106 1.438 0.046) 5.305 5.345 ( -5.566 2.202 5.106) 7.867 5.345 ( 5.566 2.202 5.106) 7.867 5.694 ( -0.973 -0.446 -3.095) 3.275 5.694 ( 0.973 -0.446 -3.095) 3.275 6.262 ( -2.308 -0.420 0.099) 2.348 6.262 ( 2.308 -0.420 0.099) 2.348 10.823 ( -14.878 -6.764 -3.506) 16.716 10.823 ( 14.878 -6.764 -3.506) 16.716 12.269 ( -24.248 -29.258 -0.822) 38.009 12.269 ( 24.248 -29.258 -0.822) 38.009 14.696 ( -10.331 23.163 -0.436) 25.366 14.696 ( 10.331 23.163 -0.436) 25.366 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 10.704 10.704 4.679) 15.845 1.672 ( 12.830 12.830 2.583) 18.327 1.712 ( -0.516 -0.516 -14.524) 14.542 1.839 ( 7.598 7.598 -5.483) 12.064 2.430 ( 12.623 12.623 4.091) 18.315 2.814 ( 13.452 13.452 4.852) 19.633 3.273 ( 6.381 6.381 3.800) 9.791 3.397 ( -3.498 -3.498 0.445) 4.967 3.422 ( 6.368 6.368 1.036) 9.065 3.930 ( 3.377 3.377 0.525) 4.805 4.345 ( 13.245 13.245 -0.476) 18.737 4.952 ( 5.301 5.301 0.286) 7.502 5.220 ( 0.826 0.826 -2.773) 3.009 5.305 ( -3.217 -3.217 -0.754) 4.611 5.462 ( 10.425 10.425 -5.772) 15.833 5.578 ( -2.688 -2.688 1.459) 4.072 5.707 ( 0.584 0.584 0.147) 0.839 6.520 ( -4.852 -4.852 2.633) 7.349 10.172 ( -2.207 -2.207 0.779) 3.216 10.433 ( -3.858 -3.858 2.332) 5.934 12.229 ( -27.848 -27.848 8.191) 40.226 13.530 ( -19.979 -19.979 -1.099) 28.275 13.546 ( 31.456 31.456 -5.686) 44.848 15.070 ( 9.963 9.963 0.716) 14.108 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 16.866 8.929 -0.614) 19.094 1.738 ( 3.533 0.631 -9.188) 9.864 1.875 ( 6.893 7.942 1.989) 10.702 2.101 ( 16.217 6.999 -3.301) 17.969 2.676 ( 9.792 9.888 2.161) 14.083 3.041 ( 7.525 10.347 2.664) 13.069 3.248 ( -2.974 16.083 2.588) 16.559 3.358 ( 0.357 -5.297 0.278) 5.316 3.664 ( 9.124 -3.326 2.247) 9.968 3.920 ( -2.600 9.224 -0.127) 9.584 4.691 ( 17.636 6.853 -0.286) 18.923 5.012 ( 1.254 8.243 0.220) 8.341 5.251 ( -0.838 -1.613 -0.753) 1.967 5.266 ( 2.527 1.529 -0.512) 2.998 5.510 ( -1.138 -4.458 0.374) 4.616 5.642 ( 1.094 1.093 1.526) 2.173 5.782 ( 9.664 3.098 -4.104) 10.947 6.431 ( -3.560 -1.068 1.752) 4.108 10.142 ( -0.057 -4.969 2.046) 5.374 10.480 ( 7.819 -16.184 0.741) 17.989 11.684 ( -23.442 -18.219 1.294) 29.717 13.093 ( -22.116 -26.416 -1.216) 34.474 14.154 ( 26.339 30.367 -3.676) 40.366 15.244 ( 6.558 14.915 0.880) 16.317 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 7.485 -0.254 -1.455) 7.630 1.952 ( 16.939 8.549 -4.537) 19.509 2.010 ( 7.457 6.383 1.175) 9.886 2.416 ( 12.439 6.125 0.989) 13.900 2.815 ( 3.934 9.427 0.275) 10.218 3.090 ( -2.019 12.634 0.922) 12.827 3.214 ( -0.580 11.928 -1.326) 12.016 3.416 ( 4.899 -6.375 0.107) 8.041 3.717 ( -3.554 3.006 4.518) 6.487 3.868 ( -2.404 3.452 -3.048) 5.194 5.010 ( 5.580 6.982 -0.295) 8.943 5.034 ( 8.169 5.390 0.341) 9.793 5.210 ( -2.503 -1.022 -0.617) 2.773 5.377 ( 6.712 2.285 3.798) 8.043 5.522 ( 2.105 -3.261 -0.156) 3.885 5.636 ( 0.044 -1.245 -1.614) 2.039 6.000 ( 9.760 1.920 -1.347) 10.038 6.371 ( -2.389 1.284 0.976) 2.883 10.193 ( 5.289 -8.230 1.035) 9.838 10.729 ( 15.542 -25.420 0.373) 29.798 11.258 ( -17.888 -14.592 -2.091) 23.180 12.610 ( -24.188 -31.240 -1.163) 39.526 14.635 ( 19.960 28.761 -2.467) 35.095 15.336 ( 2.112 18.801 0.923) 18.942 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 6.992 0.709 3.181) 7.714 2.094 ( 2.783 2.559 1.365) 4.020 2.344 ( 16.318 8.379 -3.037) 18.593 2.580 ( 3.680 7.308 4.578) 9.376 2.854 ( -0.093 10.965 -3.141) 11.407 3.030 ( -4.407 12.045 -2.425) 13.053 3.220 ( 3.550 9.542 -2.431) 10.467 3.526 ( 3.058 -1.122 0.272) 3.269 3.590 ( -5.584 3.422 1.751) 6.779 3.790 ( -5.119 -1.818 -2.399) 5.939 5.029 ( 1.286 4.415 -0.035) 4.599 5.144 ( -3.395 0.383 -0.097) 3.418 5.264 ( 9.074 4.928 1.439) 10.426 5.463 ( 0.229 2.885 5.713) 6.404 5.601 ( 5.106 -2.185 -2.143) 5.953 5.661 ( 1.785 -1.232 -3.166) 3.838 6.169 ( 6.382 0.852 -0.003) 6.438 6.324 ( -2.289 1.917 0.594) 3.044 10.361 ( 10.600 -10.925 -0.740) 15.240 10.919 ( -15.182 -13.718 -2.972) 20.676 11.110 ( 20.751 -31.691 0.125) 37.881 12.094 ( -25.134 -34.163 -0.865) 42.421 14.986 ( 13.834 26.914 -1.308) 30.290 15.328 ( -2.876 22.015 0.591) 22.210 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -3.267 1.080 3.811) 5.135 2.089 ( 3.267 1.080 3.811) 5.135 2.578 ( -5.103 8.007 2.509) 9.821 2.578 ( 5.103 8.007 2.509) 9.821 2.896 ( -6.095 11.577 -6.264) 14.506 2.896 ( 6.095 11.577 -6.264) 14.506 3.376 ( -9.575 9.091 0.184) 13.204 3.376 ( 9.575 9.091 0.184) 13.204 3.670 ( -6.029 -4.106 -1.280) 7.406 3.670 ( 6.029 -4.106 -1.280) 7.406 5.075 ( -2.957 2.200 0.022) 3.686 5.075 ( 2.957 2.200 0.022) 3.686 5.410 ( -4.888 3.935 3.195) 7.041 5.410 ( 4.888 3.935 3.195) 7.041 5.674 ( -1.258 -1.462 -2.386) 3.068 5.674 ( 1.258 -1.462 -2.386) 3.068 6.268 ( -3.375 1.257 0.421) 3.626 6.268 ( 3.375 1.257 0.421) 3.626 10.618 ( -13.668 -12.795 -2.302) 18.863 10.618 ( 13.668 -12.795 -2.302) 18.863 11.579 ( -24.037 -34.559 -0.351) 42.097 11.579 ( 24.037 -34.559 -0.351) 42.097 15.214 ( -8.166 24.702 -0.202) 26.017 15.214 ( 8.166 24.702 -0.202) 26.017 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 6.282 6.282 -2.621) 9.263 1.867 ( 13.195 13.195 -5.354) 19.414 2.008 ( 5.241 5.241 1.077) 7.490 2.319 ( 12.915 12.915 -1.792) 18.353 2.888 ( 9.259 9.259 3.010) 13.436 3.218 ( 6.330 6.330 0.551) 8.970 3.268 ( -1.536 -1.536 0.414) 2.212 3.497 ( 2.166 2.166 2.341) 3.856 3.627 ( 2.902 2.902 2.586) 4.850 4.032 ( 1.162 1.162 0.342) 1.679 4.904 ( 12.729 12.729 -0.715) 18.016 5.135 ( 3.408 3.408 1.242) 4.977 5.226 ( 0.430 0.430 -1.566) 1.680 5.307 ( 0.843 0.843 3.316) 3.524 5.432 ( -1.089 -1.089 -2.697) 3.106 5.631 ( -1.115 -1.115 0.208) 1.591 5.914 ( 8.157 8.157 -2.794) 11.870 6.416 ( -0.484 -0.484 1.399) 1.557 10.018 ( -5.622 -5.622 3.038) 8.511 10.293 ( -2.413 -2.413 -0.263) 3.422 11.292 ( -18.784 -18.784 -0.723) 26.574 12.530 ( -27.477 -27.477 -1.051) 38.873 14.734 ( 24.990 24.990 -3.422) 35.507 15.513 ( 10.682 10.682 1.740) 15.207 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 7.539 4.089 0.294) 8.582 2.101 ( 4.052 4.669 0.548) 6.206 2.202 ( 17.085 12.881 -3.578) 21.693 2.586 ( 11.458 9.795 0.012) 15.074 3.018 ( 3.034 9.578 1.945) 10.234 3.288 ( 3.158 1.189 0.106) 3.376 3.314 ( 3.475 1.996 -0.911) 4.110 3.433 ( -4.731 7.066 0.996) 8.562 3.690 ( 0.254 -2.727 2.982) 4.049 3.981 ( -5.603 4.115 -1.105) 7.039 5.144 ( 0.575 5.086 0.399) 5.134 5.154 ( 6.133 5.422 1.208) 8.275 5.240 ( 1.998 5.127 -2.201) 5.926 5.380 ( 7.171 -1.815 2.707) 7.877 5.458 ( 2.254 -2.928 -0.837) 3.788 5.637 ( 1.874 2.559 -1.396) 3.465 6.081 ( 7.517 5.322 -1.121) 9.279 6.403 ( -0.886 1.585 1.048) 2.097 9.970 ( 1.579 -12.354 1.405) 12.534 10.334 ( 5.899 -12.061 0.578) 13.439 10.919 ( -16.912 -17.449 -1.323) 24.336 11.955 ( -27.640 -31.274 -0.721) 41.744 15.186 ( 18.362 23.611 -2.670) 30.030 15.682 ( 5.551 14.247 1.925) 15.411 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 7.201 3.826 2.704) 8.591 2.160 ( 1.290 3.555 1.178) 3.961 2.542 ( 14.460 10.633 -1.305) 17.996 2.750 ( 3.843 8.862 2.943) 10.098 3.053 ( 1.361 8.007 -2.213) 8.418 3.268 ( -6.611 8.582 0.134) 10.834 3.391 ( 5.128 6.249 -1.828) 8.287 3.442 ( 6.387 -3.243 -0.527) 7.183 3.639 ( -4.506 -1.186 2.857) 5.466 3.819 ( -9.494 3.752 -2.794) 10.584 5.121 ( -0.340 4.626 0.266) 4.646 5.172 ( -1.887 2.606 0.466) 3.251 5.373 ( 6.810 3.968 -0.112) 7.882 5.493 ( 1.164 -1.397 0.657) 1.933 5.554 ( 7.525 0.087 0.298) 7.532 5.681 ( 1.392 3.965 -1.383) 4.424 6.218 ( 5.571 3.498 -0.044) 6.578 6.373 ( -2.108 2.522 0.798) 3.382 10.080 ( 8.581 -15.666 -0.150) 17.863 10.535 ( 13.565 -22.354 1.051) 26.170 10.590 ( -14.779 -17.337 -1.133) 22.810 11.393 ( -25.965 -32.530 -0.203) 41.623 15.499 ( 11.866 21.916 -1.413) 24.962 15.741 ( 0.028 17.275 1.318) 17.326 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( -3.488 3.469 2.563) 5.547 2.139 ( 3.488 3.469 2.563) 5.547 2.749 ( -4.520 8.760 2.678) 10.215 2.749 ( 4.520 8.760 2.678) 10.215 3.119 ( -5.964 8.387 -3.448) 10.854 3.119 ( 5.964 8.387 -3.448) 10.854 3.522 ( -6.319 3.097 1.197) 7.138 3.522 ( 6.319 3.097 1.197) 7.138 3.612 ( -9.575 0.209 -2.505) 9.899 3.612 ( 9.575 0.209 -2.505) 9.899 5.134 ( -1.455 3.695 0.339) 3.986 5.134 ( 1.455 3.695 0.339) 3.986 5.476 ( -2.893 0.913 0.435) 3.065 5.476 ( 2.893 0.913 0.435) 3.065 5.668 ( -3.000 2.518 -0.643) 3.969 5.668 ( 3.000 2.518 -0.643) 3.969 6.314 ( -3.668 2.818 0.532) 4.656 6.314 ( 3.668 2.818 0.532) 4.656 10.305 ( -12.513 -16.803 -0.810) 20.966 10.305 ( 12.513 -16.803 -0.810) 20.966 10.898 ( -21.078 -29.926 0.561) 36.608 10.898 ( 21.078 -29.926 0.561) 36.608 15.682 ( -5.754 19.820 0.071) 20.638 15.682 ( 5.754 19.820 0.071) 20.638 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 6.883 6.883 1.704) 9.882 2.182 ( 3.308 3.308 0.708) 4.731 2.495 ( 14.578 14.578 -2.223) 20.736 2.797 ( 9.525 9.525 -0.515) 13.480 3.196 ( 5.740 5.740 3.618) 8.888 3.221 ( -1.053 -1.053 -0.296) 1.518 3.427 ( 4.280 4.280 -2.687) 6.623 3.465 ( -3.032 -3.032 2.226) 4.831 3.654 ( -1.185 -1.185 0.930) 1.917 3.990 ( -3.333 -3.333 -0.985) 4.815 5.234 ( 2.470 2.470 2.059) 4.055 5.250 ( 3.622 3.622 0.888) 5.199 5.284 ( 0.583 0.583 0.234) 0.858 5.400 ( -1.533 -1.533 0.283) 2.187 5.474 ( 9.916 9.916 -3.457) 14.443 5.723 ( 4.507 4.507 -0.133) 6.375 6.196 ( 5.327 5.327 -0.529) 7.552 6.426 ( 0.413 0.413 0.971) 1.133 9.768 ( -5.353 -5.353 0.616) 7.595 10.181 ( -3.639 -3.639 1.619) 5.395 10.556 ( -16.956 -16.956 -0.012) 23.980 11.323 ( -29.190 -29.190 -0.174) 41.281 15.607 ( 16.854 16.854 -2.168) 23.933 15.921 ( 8.608 8.608 2.134) 12.360 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 6.354 5.742 1.987) 8.791 2.234 ( 1.406 3.464 0.716) 3.806 2.779 ( 11.854 11.848 0.695) 16.774 2.939 ( 3.487 8.839 0.953) 9.550 3.167 ( -0.643 2.614 -0.896) 2.837 3.332 ( -1.554 -0.684 1.967) 2.598 3.397 ( 3.445 -1.077 0.482) 3.641 3.511 ( 4.524 4.453 -1.998) 6.655 3.608 ( -3.333 -1.353 -0.646) 3.654 3.859 ( -8.653 -0.687 -1.332) 8.782 5.230 ( -0.655 5.699 0.904) 5.808 5.255 ( -1.182 5.060 1.364) 5.373 5.382 ( 4.935 -1.580 0.405) 5.198 5.422 ( 2.568 -3.530 0.619) 4.409 5.668 ( 7.778 8.207 -2.463) 11.572 5.792 ( 1.688 5.706 -0.168) 5.953 6.295 ( 4.169 3.570 0.037) 5.488 6.416 ( -1.399 1.395 0.798) 2.131 9.771 ( 5.351 -12.086 0.184) 13.219 10.176 ( 3.557 -13.015 2.211) 13.672 10.228 ( -14.366 -16.568 0.983) 21.951 10.761 ( -24.170 -27.913 0.443) 36.925 15.887 ( 10.071 15.236 -1.071) 18.295 16.038 ( 2.609 11.201 1.518) 11.601 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( -2.663 4.447 1.307) 5.345 2.224 ( 2.663 4.447 1.307) 5.345 2.942 ( -3.349 9.561 2.946) 10.550 2.942 ( 3.349 9.561 2.946) 10.550 3.217 ( -5.468 1.283 -1.208) 5.745 3.217 ( 5.468 1.283 -1.208) 5.745 3.518 ( -4.891 -1.109 -1.366) 5.198 3.518 ( 4.891 -1.109 -1.366) 5.198 3.661 ( -9.363 1.957 -0.931) 9.611 3.661 ( 9.363 1.957 -0.931) 9.611 5.231 ( -0.745 5.431 1.146) 5.600 5.231 ( 0.745 5.431 1.146) 5.600 5.447 ( -0.889 -2.396 0.473) 2.599 5.447 ( 0.889 -2.396 0.473) 2.599 5.781 ( -2.963 6.845 -1.101) 7.540 5.781 ( 2.963 6.845 -1.101) 7.540 6.370 ( -2.973 2.304 0.495) 3.794 6.370 ( 2.973 2.304 0.495) 3.794 9.958 ( -11.590 -15.241 0.720) 19.161 9.958 ( 11.590 -15.241 0.720) 19.161 10.354 ( -14.153 -22.315 1.540) 26.470 10.354 ( 14.153 -22.315 1.540) 26.470 16.028 ( -3.597 13.383 0.308) 13.861 16.028 ( 3.597 13.383 0.308) 13.861 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 4.915 4.915 1.186) 7.052 2.297 ( 2.242 2.242 0.553) 3.219 3.016 ( 10.224 10.224 2.326) 14.644 3.078 ( 3.647 3.647 -1.009) 5.256 3.167 ( -1.444 -1.444 -0.464) 2.094 3.334 ( -2.127 -2.127 1.985) 3.604 3.375 ( 2.892 2.892 2.338) 4.711 3.567 ( -2.324 -2.324 -2.211) 3.961 3.589 ( 2.888 2.888 -2.828) 4.967 3.792 ( -5.256 -5.256 -0.671) 7.463 5.323 ( 1.579 1.579 2.501) 3.353 5.346 ( 0.995 0.995 1.485) 2.046 5.371 ( 2.305 2.305 1.376) 3.538 5.380 ( 1.104 1.104 0.628) 1.682 5.826 ( 6.237 6.237 -2.947) 9.300 5.889 ( 3.117 3.117 -0.977) 4.516 6.359 ( 2.568 2.568 0.208) 3.637 6.427 ( -0.388 -0.388 0.671) 0.867 9.632 ( -0.875 -0.875 0.928) 1.547 9.928 ( -12.024 -12.024 2.664) 17.213 9.980 ( -5.621 -5.621 2.703) 8.396 10.253 ( -20.165 -20.165 0.775) 28.528 16.132 ( 8.386 8.386 -0.378) 11.866 16.205 ( 4.793 4.793 1.183) 6.881 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( -1.287 3.464 0.667) 3.755 2.310 ( 1.287 3.464 0.667) 3.755 3.110 ( -0.826 4.410 0.386) 4.503 3.110 ( 0.826 4.410 0.386) 4.503 3.230 ( -6.844 2.627 1.866) 7.564 3.230 ( 6.844 2.627 1.866) 7.564 3.486 ( -5.298 -2.365 -1.617) 6.023 3.486 ( 5.298 -2.365 -1.617) 6.023 3.673 ( -5.279 -0.484 -0.917) 5.379 3.673 ( 5.279 -0.484 -0.917) 5.379 5.333 ( -0.541 3.312 2.182) 4.003 5.333 ( 0.541 3.312 2.182) 4.003 5.413 ( -0.161 -0.332 1.338) 1.388 5.413 ( 0.161 -0.332 1.338) 1.388 5.908 ( -1.469 4.757 -2.155) 5.425 5.908 ( 1.469 4.757 -2.155) 5.425 6.404 ( -1.696 0.947 0.447) 1.993 6.404 ( 1.696 0.947 0.447) 1.993 9.719 ( -8.140 -6.985 2.332) 10.976 9.719 ( 8.140 -6.985 2.332) 10.976 9.972 ( -5.977 -14.132 1.811) 15.451 9.972 ( 5.977 -14.132 1.811) 15.451 16.237 ( -1.720 6.674 0.465) 6.907 16.237 ( 1.720 6.674 0.465) 6.907 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 0.000 0.000 0.526) 0.526 2.350 ( 0.000 0.000 0.526) 0.526 3.129 ( 0.000 0.000 -0.260) 0.260 3.129 ( 0.000 0.000 -0.260) 0.260 3.308 ( -0.000 -0.000 0.467) 0.467 3.308 ( 0.000 0.000 0.467) 0.467 3.437 ( 0.000 0.000 0.956) 0.956 3.437 ( 0.000 0.000 0.956) 0.956 3.664 ( 0.000 0.000 -1.498) 1.498 3.664 ( 0.000 0.000 -1.498) 1.498 5.357 ( 0.000 0.000 2.672) 2.672 5.357 ( 0.000 0.000 2.672) 2.672 5.423 ( 0.000 0.000 1.605) 1.605 5.423 ( 0.000 0.000 1.605) 1.605 5.960 ( 0.000 0.000 -2.514) 2.514 5.960 ( 0.000 0.000 -2.514) 2.514 6.413 ( 0.000 0.000 0.428) 0.428 6.413 ( 0.000 0.000 0.428) 0.428 9.660 ( 0.000 0.000 3.688) 3.688 9.660 ( 0.000 0.000 3.688) 3.688 9.807 ( -0.000 -0.000 1.147) 1.147 9.807 ( 0.000 0.000 1.147) 1.147 16.306 ( 0.000 0.000 0.519) 0.519 16.306 ( 0.000 0.000 0.519) 0.519 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 0.000 0.000) 0.000 0.957 ( -0.000 -0.000 0.000) 0.000 1.352 ( 0.000 -0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.936 ( -0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 -0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 4.539 ( -0.000 0.000 0.000) 0.000 4.539 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.558 ( -0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 -0.000) 0.000 7.099 ( 0.000 0.000 0.000) 0.000 10.306 ( -0.000 0.000 0.000) 0.000 10.588 ( 0.000 0.000 0.000) 0.000 10.588 ( 0.000 0.000 0.000) 0.000 14.378 ( 0.000 0.000 0.000) 0.000 14.378 ( 0.000 0.000 0.000) 0.000 15.929 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 16.598 0.000 0.000) 16.598 1.169 ( 16.065 0.000 0.000) 16.065 1.354 ( 0.131 0.000 -0.000) 0.131 1.387 ( 3.320 0.000 -0.000) 3.320 2.007 ( 7.144 0.000 0.000) 7.144 2.131 ( 3.785 0.000 -0.000) 3.785 2.894 ( -1.295 0.000 0.000) 1.295 3.128 ( 17.296 0.000 0.000) 17.296 3.623 ( -0.823 0.000 0.000) 0.823 3.722 ( -1.952 0.000 0.000) 1.952 3.820 ( 12.452 0.000 0.000) 12.452 4.553 ( 1.350 0.000 0.000) 1.350 4.757 ( 17.792 0.000 0.000) 17.792 5.327 ( -9.377 0.000 0.000) 9.377 5.480 ( -1.446 0.000 0.000) 1.446 5.632 ( 2.601 0.000 0.000) 2.601 5.660 ( 0.969 0.000 -0.000) 0.969 6.929 ( -12.020 0.000 0.000) 12.020 10.281 ( -1.777 0.000 0.000) 1.777 10.657 ( 6.681 0.000 0.000) 6.681 11.290 ( 52.811 0.000 0.000) 52.811 14.261 ( -19.201 0.000 0.000) 19.201 14.324 ( -5.228 0.000 0.000) 5.228 15.158 ( -52.181 0.000 0.000) 52.181 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 2.795 0.000 0.000) 2.795 1.463 ( 11.073 0.000 -0.000) 11.073 1.487 ( 6.123 0.000 0.000) 6.123 1.560 ( 21.319 0.000 -0.000) 21.319 2.223 ( 12.566 0.000 0.000) 12.566 2.341 ( 15.167 0.000 -0.000) 15.167 2.853 ( -2.673 0.000 0.000) 2.673 3.500 ( 16.770 0.000 0.000) 16.770 3.594 ( -1.980 0.000 0.000) 1.980 3.666 ( -1.763 0.000 0.000) 1.763 4.194 ( 20.247 0.000 0.000) 20.247 4.596 ( 2.778 0.000 0.000) 2.778 5.167 ( 19.768 0.000 0.000) 19.768 5.182 ( -4.045 0.000 -0.000) 4.045 5.436 ( -2.841 0.000 0.000) 2.841 5.666 ( 0.930 0.000 -0.000) 0.930 5.689 ( 2.075 0.000 0.000) 2.075 6.689 ( -10.679 0.000 0.000) 10.679 10.247 ( -1.077 0.000 0.000) 1.077 10.863 ( 12.991 0.000 0.000) 12.991 12.343 ( 44.792 0.000 0.000) 44.792 13.243 ( -60.436 0.000 0.000) 60.436 14.162 ( -10.318 0.000 0.000) 10.318 14.686 ( -3.296 0.000 0.000) 3.296 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 9.194 0.000 0.000) 9.194 1.636 ( 8.162 0.000 0.000) 8.162 1.669 ( 9.961 0.000 -0.000) 9.961 1.992 ( 19.489 0.000 0.000) 19.489 2.473 ( 10.226 0.000 0.000) 10.226 2.646 ( 11.564 0.000 0.000) 11.564 2.785 ( -3.632 0.000 0.000) 3.632 3.537 ( -3.639 0.000 0.000) 3.639 3.649 ( 0.062 0.000 0.000) 0.062 3.783 ( 9.873 0.000 0.000) 9.873 4.604 ( 18.454 0.000 0.000) 18.454 4.669 ( 4.206 0.000 0.000) 4.206 5.172 ( 3.279 0.000 0.000) 3.279 5.363 ( -4.118 0.000 0.000) 4.118 5.499 ( 10.070 0.000 0.000) 10.070 5.670 ( -0.605 0.000 -0.000) 0.605 5.785 ( 8.692 0.000 0.000) 8.692 6.493 ( -8.015 0.000 0.000) 8.015 10.257 ( 2.506 0.000 0.000) 2.506 11.192 ( 18.403 0.000 0.000) 18.403 12.196 ( -39.101 0.000 0.000) 39.101 13.136 ( 32.133 0.000 0.000) 32.133 13.897 ( -15.080 0.000 0.000) 15.080 14.674 ( 0.171 0.000 0.000) 0.171 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 14.431 0.000 0.000) 14.431 1.820 ( 9.376 0.000 0.000) 9.376 1.899 ( 12.087 0.000 0.000) 12.087 2.328 ( 10.773 0.000 0.000) 10.773 2.610 ( 2.573 0.000 0.000) 2.573 2.731 ( 0.261 0.000 0.000) 0.261 2.770 ( 0.271 0.000 -0.000) 0.271 3.440 ( -5.758 0.000 0.000) 5.758 3.668 ( 1.671 0.000 0.000) 1.671 3.897 ( 1.257 0.000 0.000) 1.257 4.769 ( 5.401 0.000 0.000) 5.401 4.947 ( 14.402 0.000 0.000) 14.402 5.266 ( -5.194 0.000 0.000) 5.194 5.310 ( 8.924 0.000 0.000) 8.924 5.608 ( 2.667 0.000 0.000) 2.667 5.640 ( -2.077 0.000 0.000) 2.077 6.016 ( 11.094 0.000 0.000) 11.094 6.362 ( -4.610 0.000 0.000) 4.610 10.362 ( 7.721 0.000 0.000) 7.721 11.570 ( -22.984 0.000 0.000) 22.984 11.618 ( 22.310 0.000 0.000) 22.310 13.538 ( -19.244 0.000 0.000) 19.244 13.707 ( 23.305 0.000 0.000) 23.305 14.658 ( -2.128 0.000 0.000) 2.128 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 9.692 0.000 0.000) 9.692 2.069 ( 15.528 0.000 -0.000) 15.528 2.155 ( 11.825 0.000 0.000) 11.825 2.369 ( -4.940 0.000 0.000) 4.940 2.587 ( -4.247 0.000 0.000) 4.247 2.677 ( -8.351 0.000 -0.000) 8.351 2.867 ( 10.976 0.000 0.000) 10.976 3.295 ( -8.177 0.000 0.000) 8.177 3.715 ( 2.821 0.000 0.000) 2.821 3.865 ( -3.429 0.000 0.000) 3.429 4.890 ( 6.135 0.000 0.000) 6.135 5.149 ( -5.964 0.000 0.000) 5.964 5.206 ( 10.615 0.000 0.000) 10.615 5.453 ( 1.934 0.000 -0.000) 1.934 5.616 ( 1.213 0.000 0.000) 1.213 5.650 ( 1.436 0.000 0.000) 1.436 6.197 ( 5.921 0.000 0.000) 5.921 6.297 ( -1.818 0.000 0.000) 1.818 10.573 ( 12.177 0.000 0.000) 12.177 11.172 ( -16.460 0.000 0.000) 16.460 12.106 ( 24.288 0.000 0.000) 24.288 13.103 ( -22.443 0.000 0.000) 22.443 14.118 ( 16.454 0.000 0.000) 16.454 14.575 ( -6.075 0.000 0.000) 6.075 ======================= Grid point 519 (91/112) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -8.825 0.000 0.000) 8.825 2.215 ( 8.825 0.000 0.000) 8.825 2.317 ( -2.195 0.000 -0.000) 2.195 2.317 ( 2.195 0.000 -0.000) 2.195 2.504 ( -2.194 0.000 0.000) 2.194 2.504 ( 2.194 0.000 0.000) 2.194 3.100 ( -10.561 0.000 0.000) 10.561 3.100 ( 10.561 0.000 0.000) 10.561 3.785 ( -3.823 0.000 0.000) 3.823 3.785 ( 3.823 0.000 0.000) 3.823 5.021 ( -6.312 0.000 0.000) 6.312 5.021 ( 6.312 0.000 0.000) 6.312 5.386 ( -6.576 0.000 0.000) 6.576 5.386 ( 6.576 0.000 0.000) 6.576 5.659 ( -1.031 0.000 -0.000) 1.031 5.659 ( 1.031 0.000 0.000) 1.031 6.269 ( -1.594 0.000 0.000) 1.594 6.269 ( 1.594 0.000 0.000) 1.594 10.853 ( -14.496 0.000 0.000) 14.496 10.853 ( 14.496 0.000 0.000) 14.496 12.614 ( -24.256 0.000 0.000) 24.256 12.614 ( 24.256 0.000 0.000) 24.256 14.400 ( -10.829 0.000 0.000) 10.829 14.400 ( 10.829 0.000 0.000) 10.829 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 10.165 10.165 0.000) 14.375 1.294 ( -1.679 -1.679 0.000) 2.374 1.347 ( 8.767 8.767 -0.000) 12.398 1.493 ( 5.934 5.934 0.000) 8.392 2.074 ( 6.859 6.859 0.000) 9.700 2.231 ( 10.493 10.493 -0.000) 14.839 3.037 ( 5.712 5.712 0.000) 8.078 3.150 ( 7.775 7.775 0.000) 10.995 3.620 ( -5.522 -5.522 0.000) 7.810 3.750 ( 4.620 4.620 0.000) 6.533 3.859 ( 8.604 8.604 0.000) 12.168 4.704 ( 6.149 6.149 0.000) 8.696 4.835 ( 12.567 12.567 0.000) 17.772 5.268 ( -4.843 -4.843 0.000) 6.849 5.435 ( -2.736 -2.736 0.000) 3.870 5.659 ( -0.097 -0.097 0.000) 0.138 5.667 ( 2.012 2.012 -0.000) 2.846 6.831 ( -8.076 -8.076 0.000) 11.421 10.241 ( -2.185 -2.185 0.000) 3.089 10.585 ( -0.988 -0.988 0.000) 1.397 11.884 ( 43.148 43.148 0.000) 61.021 14.007 ( -37.298 -37.298 0.000) 52.748 14.159 ( -10.476 -10.476 0.000) 14.815 14.881 ( -10.434 -10.434 0.000) 14.756 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 4.292 -1.780 0.000) 4.646 1.480 ( 7.951 1.680 -0.000) 8.127 1.542 ( 18.554 1.082 -0.000) 18.586 1.613 ( 5.741 8.127 0.000) 9.950 2.284 ( 12.290 6.060 0.000) 13.703 2.535 ( 16.332 15.486 0.000) 22.507 3.015 ( -3.474 14.029 0.000) 14.453 3.467 ( 16.579 -2.852 0.000) 16.823 3.530 ( -2.579 -7.510 0.000) 7.941 3.751 ( -1.987 10.483 0.000) 10.669 4.204 ( 20.045 1.704 0.000) 20.117 4.760 ( 1.799 12.058 0.000) 12.192 5.181 ( -2.477 0.029 0.000) 2.477 5.211 ( 19.156 4.894 0.000) 19.771 5.381 ( -2.612 -4.201 0.000) 4.947 5.661 ( 0.645 -2.618 0.000) 2.696 5.693 ( 0.386 1.706 0.000) 1.749 6.646 ( -8.975 -3.919 0.000) 9.793 10.215 ( -0.479 -2.497 0.000) 2.543 10.661 ( 8.224 -13.152 0.000) 15.511 12.768 ( 39.114 33.006 0.000) 51.179 12.958 ( -51.741 -25.593 0.000) 57.724 13.918 ( -13.320 -17.949 0.000) 22.351 14.849 ( 2.656 11.303 0.000) 11.611 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 11.509 0.673 0.000) 11.529 1.635 ( 8.712 -2.385 -0.000) 9.032 1.741 ( 6.725 7.637 0.000) 10.177 1.974 ( 20.549 0.414 0.000) 20.554 2.529 ( 10.017 5.494 0.000) 11.425 2.820 ( 9.743 13.086 0.000) 16.315 2.929 ( -4.492 13.304 0.000) 14.042 3.509 ( 0.328 -6.884 0.000) 6.891 3.690 ( -3.718 9.089 0.000) 9.820 3.755 ( 10.153 -2.569 -0.000) 10.473 4.615 ( 18.533 1.491 0.000) 18.593 4.803 ( 2.485 10.443 0.000) 10.735 5.191 ( 3.854 1.938 0.000) 4.314 5.321 ( -3.235 -3.484 0.000) 4.754 5.520 ( 7.758 1.812 0.000) 7.967 5.682 ( -1.475 0.596 -0.000) 1.590 5.743 ( 9.695 -3.447 0.000) 10.289 6.477 ( -6.907 -1.329 0.000) 7.034 10.228 ( 2.199 -2.559 0.000) 3.374 10.915 ( 15.783 -21.272 0.000) 26.487 12.052 ( -34.775 -13.186 0.000) 37.191 13.483 ( 29.849 28.013 0.000) 40.935 13.602 ( -17.056 -22.691 0.000) 28.387 14.907 ( 2.167 16.827 0.000) 16.966 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 16.084 3.318 0.000) 16.423 1.847 ( 11.255 -3.356 0.000) 11.745 1.893 ( 7.915 5.871 0.000) 9.855 2.348 ( 14.224 1.675 0.000) 14.323 2.663 ( 2.528 5.182 0.000) 5.766 2.834 ( -4.137 11.235 0.000) 11.973 2.929 ( 1.292 11.518 -0.000) 11.590 3.511 ( -2.212 2.294 0.000) 3.187 3.621 ( -1.181 0.350 0.000) 1.232 3.871 ( 1.196 -2.417 0.000) 2.696 4.856 ( 3.582 7.057 0.000) 7.914 4.966 ( 14.227 2.034 0.000) 14.371 5.243 ( -4.271 -1.913 0.000) 4.680 5.335 ( 8.939 2.439 -0.000) 9.266 5.598 ( 2.292 -1.277 0.000) 2.624 5.637 ( -2.589 -0.567 0.000) 2.651 5.993 ( 11.466 -1.709 -0.000) 11.593 6.364 ( -4.071 0.328 0.000) 4.084 10.322 ( 7.003 -3.818 0.000) 7.976 11.299 ( 20.728 -25.800 0.000) 33.095 11.479 ( -21.624 -8.431 0.000) 23.210 13.210 ( -20.518 -26.132 0.000) 33.225 14.023 ( 22.303 25.688 0.000) 34.019 14.921 ( -1.064 19.901 0.000) 19.929 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 7.556 2.035 -0.000) 7.825 2.069 ( 8.782 -4.401 0.000) 9.823 2.143 ( 16.854 6.392 0.000) 18.025 2.512 ( 2.047 7.646 0.000) 7.915 2.646 ( -3.542 5.797 0.000) 6.794 2.725 ( -8.256 7.908 -0.000) 11.432 2.988 ( 7.134 9.468 0.000) 11.855 3.387 ( -8.414 8.090 0.000) 11.672 3.661 ( 3.585 -4.632 0.000) 5.857 3.835 ( -3.709 -2.720 0.000) 4.600 4.937 ( 4.378 3.969 0.000) 5.909 5.145 ( -5.089 -0.337 0.000) 5.100 5.224 ( 10.493 1.763 0.000) 10.640 5.476 ( 1.341 2.150 -0.000) 2.534 5.608 ( 1.661 -0.870 0.000) 1.875 5.643 ( 1.847 -0.818 0.000) 2.020 6.180 ( 6.333 -1.255 0.000) 6.456 6.302 ( -2.061 0.647 0.000) 2.160 10.518 ( 11.525 -5.274 0.000) 12.674 11.098 ( -16.036 -7.030 0.000) 17.510 11.762 ( 23.432 -28.293 0.000) 36.736 12.754 ( -23.076 -28.331 0.000) 36.540 14.419 ( 15.938 24.354 0.000) 29.106 14.855 ( -5.432 21.890 0.000) 22.554 ======================= Grid point 545 (97/112) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( -1.705 -2.529 0.000) 3.050 2.149 ( 1.705 -2.529 -0.000) 3.050 2.478 ( -14.321 8.829 -0.000) 16.824 2.478 ( 14.321 8.829 0.000) 16.824 2.556 ( -3.514 7.326 0.000) 8.125 2.556 ( 3.514 7.326 -0.000) 8.125 3.187 ( -10.387 7.715 0.000) 12.939 3.187 ( 10.387 7.715 0.000) 12.939 3.746 ( -4.436 -3.472 0.000) 5.633 3.746 ( 4.436 -3.472 0.000) 5.633 5.037 ( -5.119 1.437 0.000) 5.317 5.037 ( 5.119 1.437 0.000) 5.317 5.402 ( -6.521 1.476 0.000) 6.686 5.402 ( 6.521 1.476 0.000) 6.686 5.657 ( -0.953 -0.224 -0.000) 0.979 5.657 ( 0.953 -0.224 0.000) 0.979 6.263 ( -2.241 -0.267 0.000) 2.257 6.263 ( 2.241 -0.267 0.000) 2.257 10.787 ( -14.078 -6.323 0.000) 15.433 10.787 ( 14.078 -6.323 0.000) 15.433 12.260 ( -24.155 -29.118 0.000) 37.833 12.260 ( 24.155 -29.118 0.000) 37.833 14.691 ( -10.384 23.254 0.000) 25.467 14.691 ( 10.384 23.254 0.000) 25.467 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 6.137 6.137 0.000) 8.679 1.510 ( 2.599 2.599 -0.000) 3.675 1.712 ( 14.067 14.067 -0.000) 19.893 1.770 ( 6.733 6.733 0.000) 9.522 2.470 ( 11.150 11.150 0.000) 15.768 2.863 ( 14.031 14.031 0.000) 19.843 3.317 ( 6.796 6.796 0.000) 9.610 3.396 ( -4.344 -4.344 0.000) 6.143 3.433 ( 6.169 6.169 0.000) 8.724 3.935 ( 3.748 3.748 0.000) 5.301 4.341 ( 13.280 13.280 0.000) 18.781 4.954 ( 5.449 5.449 0.000) 7.706 5.192 ( 1.278 1.278 0.000) 1.808 5.297 ( -3.347 -3.347 0.000) 4.734 5.402 ( 12.660 12.660 0.000) 17.903 5.595 ( -2.848 -2.848 0.000) 4.028 5.710 ( -0.391 -0.391 0.000) 0.553 6.546 ( -5.174 -5.174 0.000) 7.318 10.172 ( -1.242 -1.242 0.000) 1.756 10.464 ( -4.654 -4.654 0.000) 6.582 12.316 ( -32.609 -32.609 0.000) 46.115 13.485 ( 33.383 33.383 0.000) 47.210 13.518 ( -20.086 -20.086 0.000) 28.405 15.077 ( 10.053 10.053 0.000) 14.217 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 13.898 8.092 0.000) 16.082 1.615 ( 7.594 1.264 -0.000) 7.698 1.898 ( 5.805 6.826 0.000) 8.961 2.064 ( 18.346 8.340 0.000) 20.153 2.698 ( 9.423 10.246 0.000) 13.920 3.069 ( 5.338 10.039 0.000) 11.370 3.276 ( -3.814 17.177 0.000) 17.595 3.358 ( 0.649 -6.180 0.000) 6.214 3.688 ( 10.409 -3.534 0.000) 10.993 3.918 ( -3.963 10.085 0.000) 10.836 4.689 ( 17.718 6.423 0.000) 18.846 5.014 ( 1.102 8.704 0.000) 8.774 5.242 ( -0.484 -1.602 0.000) 1.674 5.257 ( 3.755 2.446 0.000) 4.481 5.516 ( -0.675 -4.413 0.000) 4.464 5.676 ( -2.687 -1.386 0.000) 3.023 5.725 ( 13.617 4.358 -0.000) 14.297 6.448 ( -3.963 -1.223 0.000) 4.148 10.159 ( 0.166 -4.061 0.000) 4.065 10.491 ( 7.142 -16.803 0.000) 18.258 11.697 ( -25.954 -19.560 0.000) 32.499 13.080 ( -22.132 -26.418 0.000) 34.464 14.116 ( 27.061 30.396 0.000) 40.697 15.253 ( 6.642 15.471 0.000) 16.836 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 10.560 0.406 -0.000) 10.568 1.903 ( 16.700 8.889 0.000) 18.918 2.023 ( 6.882 5.951 0.000) 9.098 2.421 ( 14.821 5.766 0.000) 15.903 2.823 ( 2.407 9.786 0.000) 10.078 3.099 ( -1.402 11.662 0.000) 11.746 3.200 ( -3.581 13.877 0.000) 14.331 3.418 ( 4.689 -6.254 0.000) 7.816 3.796 ( -7.597 10.745 0.000) 13.160 3.804 ( 0.998 -3.841 -0.000) 3.968 5.008 ( 5.094 7.153 0.000) 8.781 5.039 ( 9.190 4.892 0.000) 10.411 5.204 ( -2.383 -1.379 0.000) 2.753 5.405 ( 8.665 3.857 -0.000) 9.485 5.537 ( 2.836 -4.830 0.000) 5.601 5.612 ( -3.135 -1.523 0.000) 3.485 5.985 ( 10.885 1.865 -0.000) 11.043 6.381 ( -2.670 1.348 0.000) 2.991 10.204 ( 4.550 -7.796 0.000) 9.027 10.733 ( 15.400 -25.420 0.000) 29.721 11.236 ( -18.866 -14.390 0.000) 23.728 12.598 ( -24.097 -31.124 0.000) 39.363 14.610 ( 20.530 28.477 0.000) 35.106 15.345 ( 2.054 19.458 0.000) 19.566 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 8.500 -0.273 -0.000) 8.505 2.100 ( 4.147 3.338 0.000) 5.324 2.309 ( 17.419 9.265 0.000) 19.730 2.634 ( 4.984 5.844 0.000) 7.681 2.822 ( -1.511 10.423 0.000) 10.532 2.997 ( -8.802 15.041 0.000) 17.427 3.198 ( 5.214 9.808 0.000) 11.108 3.527 ( 4.502 -2.828 0.000) 5.316 3.612 ( -8.944 7.598 0.000) 11.736 3.762 ( -4.168 -4.090 -0.000) 5.839 5.029 ( 1.349 4.488 0.000) 4.686 5.143 ( -3.330 0.427 0.000) 3.357 5.281 ( 9.938 3.762 0.000) 10.627 5.539 ( -2.426 2.896 -0.000) 3.778 5.578 ( 5.190 -1.028 -0.000) 5.290 5.610 ( 3.342 -2.425 0.000) 4.129 6.169 ( 6.758 0.801 0.000) 6.805 6.330 ( -2.393 2.076 0.000) 3.168 10.354 ( 9.708 -10.529 0.000) 14.322 10.888 ( -15.175 -12.939 0.000) 19.942 11.111 ( 20.577 -31.337 0.000) 37.489 12.086 ( -24.917 -33.930 0.000) 42.097 14.973 ( 14.413 26.744 0.000) 30.381 15.334 ( -3.159 22.485 0.000) 22.706 ======================= Grid point 571 (102/112) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( -1.735 0.531 0.000) 1.814 2.130 ( 1.735 0.531 0.000) 1.814 2.612 ( -8.923 6.791 0.000) 11.213 2.612 ( 8.923 6.791 0.000) 11.213 2.822 ( -4.122 14.374 0.000) 14.953 2.822 ( 4.122 14.374 0.000) 14.953 3.378 ( -10.602 9.583 0.000) 14.291 3.378 ( 10.602 9.583 0.000) 14.291 3.657 ( -5.496 -4.637 0.000) 7.191 3.657 ( 5.496 -4.637 0.000) 7.191 5.075 ( -2.930 2.217 0.000) 3.674 5.075 ( 2.930 2.217 0.000) 3.674 5.446 ( -6.033 2.593 0.000) 6.567 5.446 ( 6.033 2.593 0.000) 6.567 5.646 ( -0.471 -0.692 -0.000) 0.837 5.646 ( 0.471 -0.692 0.000) 0.837 6.272 ( -3.473 1.374 0.000) 3.735 6.272 ( 3.473 1.374 0.000) 3.735 10.594 ( -13.055 -12.096 0.000) 17.797 10.594 ( 13.055 -12.096 0.000) 17.797 11.576 ( -23.774 -34.203 0.000) 41.654 11.576 ( 23.774 -34.203 0.000) 41.654 15.212 ( -8.656 24.836 0.000) 26.302 15.212 ( 8.656 24.836 0.000) 26.302 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 6.492 6.492 0.000) 9.181 1.812 ( 14.702 14.702 0.000) 20.792 2.019 ( 5.055 5.055 0.000) 7.148 2.301 ( 13.586 13.586 0.000) 19.213 2.918 ( 9.625 9.625 0.000) 13.611 3.224 ( 4.843 4.843 0.000) 6.849 3.273 ( -1.802 -1.802 0.000) 2.549 3.520 ( 2.165 2.165 0.000) 3.061 3.653 ( 3.116 3.116 0.000) 4.407 4.036 ( 0.849 0.849 0.000) 1.200 4.896 ( 12.797 12.797 0.000) 18.098 5.151 ( 4.220 4.220 0.000) 5.967 5.207 ( -0.474 -0.474 0.000) 0.670 5.351 ( 4.999 4.999 -0.000) 7.070 5.395 ( -4.626 -4.626 0.000) 6.543 5.633 ( -2.066 -2.066 0.000) 2.922 5.884 ( 9.219 9.219 -0.000) 13.037 6.430 ( -0.656 -0.656 0.000) 0.927 10.049 ( -5.896 -5.896 0.000) 8.338 10.291 ( -2.383 -2.383 0.000) 3.370 11.284 ( -19.412 -19.412 0.000) 27.452 12.520 ( -27.342 -27.342 0.000) 38.668 14.699 ( 25.233 25.233 0.000) 35.685 15.531 ( 10.959 10.959 0.000) 15.498 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 9.289 4.921 0.000) 10.512 2.103 ( 5.296 6.333 0.000) 8.256 2.168 ( 16.463 11.665 0.000) 20.177 2.585 ( 12.587 9.553 0.000) 15.802 3.040 ( 1.596 10.346 0.000) 10.469 3.288 ( 2.199 6.788 0.000) 7.135 3.305 ( 5.048 -4.506 -0.000) 6.767 3.443 ( -6.471 7.809 0.000) 10.142 3.720 ( 0.503 -3.831 0.000) 3.864 3.969 ( -6.698 4.863 0.000) 8.277 5.147 ( 2.675 5.280 0.000) 5.919 5.178 ( 6.967 9.469 0.000) 11.756 5.205 ( -0.464 1.744 0.000) 1.805 5.414 ( 5.959 -5.931 0.000) 8.407 5.446 ( 3.750 -1.125 0.000) 3.915 5.621 ( 1.295 3.566 0.000) 3.794 6.070 ( 8.200 5.593 0.000) 9.926 6.414 ( -1.028 1.579 0.000) 1.884 9.984 ( 0.645 -12.561 0.000) 12.578 10.340 ( 6.336 -11.674 0.000) 13.282 10.905 ( -16.950 -16.879 0.000) 23.920 11.948 ( -27.433 -31.004 0.000) 41.399 15.158 ( 18.875 23.685 0.000) 30.286 15.702 ( 5.446 14.560 0.000) 15.545 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 7.734 3.347 0.000) 8.427 2.171 ( 1.856 3.426 0.000) 3.897 2.528 ( 16.294 11.740 0.000) 20.083 2.779 ( 5.232 7.938 0.000) 9.507 3.034 ( -0.620 8.903 0.000) 8.925 3.266 ( -9.060 9.495 0.000) 13.124 3.372 ( 5.617 6.856 0.000) 8.863 3.437 ( 6.648 -3.849 0.000) 7.681 3.675 ( -4.131 -3.988 0.000) 5.742 3.782 ( -10.655 6.229 0.000) 12.342 5.124 ( -0.421 4.840 0.000) 4.858 5.176 ( -1.995 3.088 0.000) 3.676 5.372 ( 7.508 3.879 0.000) 8.451 5.499 ( 1.132 -3.530 0.000) 3.708 5.561 ( 6.766 -0.781 0.000) 6.811 5.664 ( 1.760 6.094 0.000) 6.343 6.218 ( 5.964 3.509 0.000) 6.919 6.381 ( -2.208 2.564 0.000) 3.384 10.079 ( 8.026 -15.500 0.000) 17.454 10.546 ( 13.559 -21.760 0.000) 25.639 10.577 ( -14.638 -16.310 0.000) 21.916 11.392 ( -25.627 -32.159 0.000) 41.121 15.485 ( 12.584 21.976 0.000) 25.323 15.755 ( -0.456 17.514 0.000) 17.520 ======================= Grid point 597 (106/112) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( -2.750 2.732 0.000) 3.876 2.165 ( 2.750 2.732 0.000) 3.876 2.780 ( -6.066 9.106 0.000) 10.942 2.780 ( 6.066 9.106 0.000) 10.942 3.080 ( -6.494 9.460 0.000) 11.475 3.080 ( 6.494 9.460 0.000) 11.475 3.546 ( -6.899 3.663 0.000) 7.811 3.546 ( 6.899 3.663 0.000) 7.811 3.575 ( -2.062 -0.605 -0.000) 2.149 3.575 ( 2.062 -0.605 -0.000) 2.149 5.137 ( -1.510 3.991 0.000) 4.268 5.137 ( 1.510 3.991 0.000) 4.268 5.481 ( -3.001 -0.123 0.000) 3.004 5.481 ( 3.001 -0.123 0.000) 3.004 5.661 ( -2.464 3.193 0.000) 4.033 5.661 ( 2.464 3.193 0.000) 4.033 6.319 ( -3.850 2.819 0.000) 4.772 6.319 ( 3.850 2.819 0.000) 4.772 10.296 ( -12.324 -16.057 0.000) 20.241 10.296 ( 12.324 -16.057 0.000) 20.241 10.904 ( -20.697 -29.390 0.000) 35.946 10.904 ( 20.697 -29.390 0.000) 35.946 15.683 ( -6.472 19.951 0.000) 20.975 15.683 ( 6.472 19.951 0.000) 20.975 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 7.286 7.286 0.000) 10.304 2.189 ( 3.248 3.248 0.000) 4.594 2.471 ( 15.740 15.740 0.000) 22.260 2.792 ( 9.521 9.521 0.000) 13.465 3.218 ( -1.161 -1.161 0.000) 1.641 3.239 ( 5.773 5.773 0.000) 8.164 3.395 ( 4.032 4.032 0.000) 5.702 3.487 ( -3.050 -3.050 0.000) 4.313 3.661 ( -2.134 -2.134 0.000) 3.018 3.981 ( -3.561 -3.561 0.000) 5.035 5.257 ( 3.458 3.458 0.000) 4.890 5.263 ( 2.697 2.697 0.000) 3.814 5.287 ( 0.064 0.064 0.000) 0.091 5.403 ( -1.274 -1.274 0.000) 1.802 5.433 ( 10.145 10.145 0.000) 14.347 5.721 ( 4.804 4.804 0.000) 6.794 6.191 ( 5.624 5.624 0.000) 7.953 6.436 ( 0.355 0.355 0.000) 0.502 9.775 ( -5.749 -5.749 0.000) 8.130 10.197 ( -3.143 -3.143 0.000) 4.445 10.556 ( -16.292 -16.292 0.000) 23.040 11.321 ( -28.926 -28.926 0.000) 40.907 15.585 ( 17.269 17.269 0.000) 24.422 15.943 ( 8.500 8.500 0.000) 12.021 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 6.178 5.290 0.000) 8.134 2.241 ( 1.524 3.336 0.000) 3.667 2.787 ( 13.731 12.794 0.000) 18.767 2.947 ( 4.745 7.582 0.000) 8.944 3.161 ( -1.773 2.847 0.000) 3.354 3.369 ( -7.546 1.130 -0.000) 7.630 3.385 ( 6.369 -0.773 0.000) 6.416 3.490 ( 5.824 4.266 0.000) 7.219 3.600 ( -3.830 -3.258 0.000) 5.028 3.845 ( -8.706 -0.239 0.000) 8.710 5.239 ( -0.650 6.158 0.000) 6.193 5.270 ( -1.338 5.552 0.000) 5.711 5.387 ( 4.926 -1.460 0.000) 5.138 5.429 ( 2.553 -2.934 0.000) 3.889 5.641 ( 8.580 7.289 0.000) 11.258 5.790 ( 1.408 5.589 0.000) 5.764 6.296 ( 4.420 3.634 0.000) 5.722 6.424 ( -1.507 1.361 0.000) 2.030 9.773 ( 5.354 -11.853 0.000) 13.006 10.199 ( 3.594 -12.537 0.000) 13.042 10.238 ( -14.160 -15.534 0.000) 21.019 10.766 ( -23.752 -27.687 0.000) 36.479 15.876 ( 10.722 15.505 0.000) 18.851 16.054 ( 2.127 11.162 0.000) 11.363 ======================= Grid point 623 (109/112) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( -2.239 3.966 0.000) 4.554 2.237 ( 2.239 3.966 0.000) 4.554 2.975 ( -2.835 9.074 0.000) 9.507 2.975 ( 2.835 9.074 0.000) 9.507 3.202 ( -6.803 2.787 0.000) 7.352 3.202 ( 6.803 2.787 -0.000) 7.352 3.504 ( -5.138 -2.167 0.000) 5.577 3.504 ( 5.138 -2.167 0.000) 5.577 3.651 ( -9.168 2.361 0.000) 9.467 3.651 ( 9.168 2.361 0.000) 9.467 5.243 ( -0.930 5.959 0.000) 6.031 5.243 ( 0.930 5.959 0.000) 6.031 5.452 ( -0.965 -1.876 0.000) 2.110 5.452 ( 0.965 -1.876 0.000) 2.110 5.769 ( -3.596 6.193 0.000) 7.161 5.769 ( 3.596 6.193 0.000) 7.161 6.375 ( -3.161 2.277 0.000) 3.896 6.375 ( 3.161 2.277 0.000) 3.896 9.965 ( -11.984 -14.469 0.000) 18.788 9.965 ( 11.984 -14.469 0.000) 18.788 10.371 ( -13.546 -21.935 0.000) 25.780 10.371 ( 13.546 -21.935 0.000) 25.780 16.031 ( -4.280 13.482 0.000) 14.146 16.031 ( 4.280 13.482 0.000) 14.146 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 4.568 4.568 0.000) 6.460 2.303 ( 2.223 2.223 0.000) 3.144 3.041 ( 10.945 10.945 0.000) 15.478 3.067 ( 3.644 3.644 0.000) 5.153 3.163 ( -1.412 -1.412 0.000) 1.998 3.353 ( -2.407 -2.407 0.000) 3.405 3.408 ( 2.488 2.488 0.000) 3.519 3.526 ( -2.531 -2.531 0.000) 3.580 3.568 ( 2.767 2.767 0.000) 3.913 3.785 ( -5.029 -5.029 0.000) 7.113 5.356 ( 1.608 1.608 0.000) 2.274 5.367 ( 2.734 2.734 -0.000) 3.867 5.380 ( 2.430 2.430 0.000) 3.436 5.381 ( 0.208 0.208 0.000) 0.294 5.794 ( 6.443 6.443 0.000) 9.112 5.879 ( 2.533 2.533 0.000) 3.582 6.361 ( 2.669 2.669 0.000) 3.775 6.433 ( -0.476 -0.476 0.000) 0.673 9.641 ( -0.372 -0.372 0.000) 0.526 9.956 ( -11.509 -11.509 0.000) 16.276 10.008 ( -5.643 -5.643 0.000) 7.980 10.261 ( -19.986 -19.986 0.000) 28.264 16.128 ( 8.789 8.789 0.000) 12.429 16.217 ( 4.512 4.512 0.000) 6.381 ======================= Grid point 649 (111/112) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( -1.141 3.305 0.000) 3.496 2.317 ( 1.141 3.305 0.000) 3.496 3.113 ( -1.474 2.815 0.000) 3.177 3.113 ( 1.474 2.815 0.000) 3.177 3.252 ( -7.383 3.617 0.000) 8.221 3.252 ( 7.383 3.617 0.000) 8.221 3.467 ( -2.901 -1.490 0.000) 3.262 3.467 ( 2.901 -1.490 0.000) 3.262 3.663 ( -5.923 -0.784 0.000) 5.975 3.663 ( 5.923 -0.784 0.000) 5.975 5.358 ( -0.526 4.140 0.000) 4.173 5.358 ( 0.526 4.140 -0.000) 4.173 5.424 ( -0.456 -0.393 0.000) 0.602 5.424 ( 0.456 -0.393 0.000) 0.602 5.885 ( -2.068 4.362 0.000) 4.827 5.885 ( 2.068 4.362 0.000) 4.827 6.408 ( -1.818 0.930 0.000) 2.042 6.408 ( 1.818 0.930 0.000) 2.042 9.743 ( -8.932 -6.160 0.000) 10.850 9.743 ( 8.932 -6.160 0.000) 10.850 9.991 ( -5.167 -14.282 0.000) 15.187 9.991 ( 5.167 -14.282 0.000) 15.187 16.242 ( -2.132 6.726 0.000) 7.056 16.242 ( 2.133 6.726 0.000) 7.056 ======================= Grid point 687 (112/112) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.98e-04 5.98e-04 0.00e+00 0.00e+00 2.32e-04 2.32e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.312 ( -0.000 -0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 -0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 -0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 9.698 ( 0.000 0.000 0.000) 0.000 9.698 ( 0.000 0.000 0.000) 0.000 9.819 ( -0.000 -0.000 0.000) 0.000 9.819 ( 0.000 0.000 0.000) 0.000 16.312 ( 0.000 0.000 0.000) 0.000 16.312 ( 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 10.0 405.804 405.804 390.478 -0.000 -0.000 0.000 3/20736 20.0 145.623 145.623 99.027 -0.000 -0.000 0.000 3/20736 30.0 80.880 80.880 42.718 -0.000 0.000 0.000 3/20736 40.0 54.404 54.404 25.501 -0.000 0.000 0.000 3/20736 50.0 40.197 40.197 17.738 0.000 0.000 0.000 3/20736 60.0 31.667 31.667 13.477 0.000 0.000 0.000 3/20736 70.0 26.152 26.152 10.841 0.000 0.000 0.000 3/20736 80.0 22.364 22.364 9.068 0.000 0.000 0.000 3/20736 90.0 19.627 19.627 7.799 0.000 0.000 0.000 3/20736 100.0 17.563 17.563 6.848 0.000 0.000 0.000 3/20736 110.0 15.951 15.951 6.109 0.000 0.000 0.000 3/20736 120.0 14.653 14.653 5.518 0.000 0.000 0.000 3/20736 130.0 13.581 13.581 5.034 0.000 0.000 0.000 3/20736 140.0 12.678 12.678 4.631 0.000 0.000 0.000 3/20736 150.0 11.903 11.903 4.289 0.000 0.000 0.000 3/20736 160.0 11.227 11.227 3.996 0.000 0.000 0.000 3/20736 170.0 10.632 10.632 3.742 0.000 0.000 0.000 3/20736 180.0 10.103 10.103 3.518 0.000 0.000 0.000 3/20736 190.0 9.627 9.627 3.321 0.000 0.000 0.000 3/20736 200.0 9.196 9.196 3.145 0.000 0.000 0.000 3/20736 210.0 8.804 8.804 2.987 0.000 0.000 0.000 3/20736 220.0 8.445 8.445 2.845 0.000 0.000 0.000 3/20736 230.0 8.115 8.115 2.716 0.000 0.000 0.000 3/20736 240.0 7.810 7.810 2.598 0.000 0.000 0.000 3/20736 250.0 7.528 7.528 2.491 0.000 0.000 0.000 3/20736 260.0 7.265 7.265 2.392 0.000 0.000 0.000 3/20736 270.0 7.021 7.021 2.300 0.000 0.000 0.000 3/20736 280.0 6.792 6.792 2.216 0.000 0.000 0.000 3/20736 290.0 6.577 6.577 2.138 0.000 0.000 0.000 3/20736 300.0 6.376 6.376 2.065 0.000 0.000 0.000 3/20736 310.0 6.186 6.186 1.997 0.000 0.000 0.000 3/20736 320.0 6.008 6.008 1.933 0.000 0.000 0.000 3/20736 330.0 5.839 5.839 1.873 0.000 0.000 0.000 3/20736 340.0 5.679 5.679 1.817 0.000 0.000 0.000 3/20736 350.0 5.528 5.528 1.764 0.000 0.000 0.000 3/20736 360.0 5.384 5.384 1.715 0.000 0.000 0.000 3/20736 370.0 5.248 5.248 1.668 0.000 0.000 0.000 3/20736 380.0 5.118 5.118 1.623 0.000 0.000 0.000 3/20736 390.0 4.994 4.994 1.581 0.000 0.000 0.000 3/20736 400.0 4.877 4.877 1.541 0.000 0.000 0.000 3/20736 410.0 4.764 4.764 1.503 0.000 0.000 0.000 3/20736 420.0 4.657 4.657 1.467 0.000 0.000 0.000 3/20736 430.0 4.554 4.554 1.433 0.000 0.000 0.000 3/20736 440.0 4.456 4.456 1.400 0.000 0.000 0.000 3/20736 450.0 4.361 4.361 1.368 0.000 0.000 0.000 3/20736 460.0 4.271 4.271 1.338 0.000 0.000 0.000 3/20736 470.0 4.184 4.184 1.310 0.000 0.000 0.000 3/20736 480.0 4.100 4.100 1.282 0.000 0.000 0.000 3/20736 490.0 4.020 4.020 1.256 0.000 0.000 0.000 3/20736 500.0 3.943 3.943 1.231 0.000 0.000 0.000 3/20736 510.0 3.869 3.869 1.206 0.000 0.000 0.000 3/20736 520.0 3.797 3.797 1.183 0.000 0.000 0.000 3/20736 530.0 3.728 3.728 1.161 0.000 0.000 0.000 3/20736 540.0 3.662 3.662 1.139 0.000 0.000 0.000 3/20736 550.0 3.597 3.597 1.118 0.000 0.000 0.000 3/20736 560.0 3.535 3.535 1.098 0.000 0.000 0.000 3/20736 570.0 3.475 3.475 1.079 0.000 0.000 0.000 3/20736 580.0 3.417 3.417 1.060 0.000 0.000 0.000 3/20736 590.0 3.361 3.361 1.042 0.000 0.000 0.000 3/20736 600.0 3.307 3.307 1.025 0.000 0.000 0.000 3/20736 610.0 3.254 3.254 1.008 0.000 0.000 0.000 3/20736 620.0 3.203 3.203 0.991 0.000 0.000 0.000 3/20736 630.0 3.154 3.154 0.976 0.000 0.000 0.000 3/20736 640.0 3.106 3.106 0.960 0.000 0.000 0.000 3/20736 650.0 3.059 3.059 0.946 0.000 0.000 0.000 3/20736 660.0 3.014 3.014 0.931 0.000 0.000 0.000 3/20736 670.0 2.970 2.970 0.917 0.000 0.000 0.000 3/20736 680.0 2.928 2.928 0.904 0.000 0.000 0.000 3/20736 690.0 2.886 2.886 0.891 0.000 0.000 0.000 3/20736 700.0 2.846 2.846 0.878 0.000 0.000 0.000 3/20736 710.0 2.807 2.807 0.865 0.000 0.000 0.000 3/20736 720.0 2.769 2.769 0.853 0.000 0.000 0.000 3/20736 730.0 2.732 2.732 0.842 0.000 0.000 0.000 3/20736 740.0 2.696 2.696 0.830 0.000 0.000 0.000 3/20736 750.0 2.661 2.661 0.819 0.000 0.000 0.000 3/20736 760.0 2.626 2.626 0.808 0.000 0.000 0.000 3/20736 770.0 2.593 2.593 0.798 0.000 0.000 0.000 3/20736 780.0 2.560 2.560 0.788 0.000 0.000 0.000 3/20736 790.0 2.528 2.528 0.778 0.000 0.000 0.000 3/20736 800.0 2.497 2.497 0.768 0.000 0.000 0.000 3/20736 810.0 2.467 2.467 0.758 0.000 0.000 0.000 3/20736 820.0 2.438 2.438 0.749 0.000 0.000 0.000 3/20736 830.0 2.409 2.409 0.740 0.000 0.000 0.000 3/20736 840.0 2.381 2.381 0.731 0.000 0.000 0.000 3/20736 850.0 2.353 2.353 0.723 0.000 0.000 0.000 3/20736 860.0 2.326 2.326 0.714 0.000 0.000 0.000 3/20736 870.0 2.300 2.300 0.706 0.000 0.000 0.000 3/20736 880.0 2.274 2.274 0.698 0.000 0.000 0.000 3/20736 890.0 2.249 2.249 0.690 0.000 0.000 0.000 3/20736 900.0 2.224 2.224 0.683 0.000 0.000 0.000 3/20736 910.0 2.200 2.200 0.675 0.000 0.000 0.000 3/20736 920.0 2.177 2.177 0.668 0.000 0.000 0.000 3/20736 930.0 2.154 2.154 0.660 0.000 0.000 0.000 3/20736 940.0 2.131 2.131 0.653 0.000 0.000 0.000 3/20736 950.0 2.109 2.109 0.647 0.000 0.000 0.000 3/20736 960.0 2.087 2.087 0.640 0.000 0.000 0.000 3/20736 970.0 2.066 2.066 0.633 0.000 0.000 0.000 3/20736 980.0 2.045 2.045 0.627 0.000 0.000 0.000 3/20736 990.0 2.025 2.025 0.620 0.000 0.000 0.000 3/20736 1000.0 2.005 2.005 0.614 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 2026-01-07 22:14:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|