----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:10:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.895654299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.895654299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.267130600000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.50000000000000 0.11686577122524 88.906 2 Y 0.50000000000000 0.00000000000000 0.88313422877476 88.906 *3 I 0.00000000000000 0.50000000000000 0.68019475617514 126.904 4 I 0.50000000000000 0.00000000000000 0.31980524382486 126.904 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.895654299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.895654299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.267130600000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.50000000000000 0.11686577122524 88.906 > 1 2 Y 0.50000000000000 0.00000000000000 0.88313422877476 88.906 > 2 *3 I 0.00000000000000 0.50000000000000 0.68019475617514 126.904 > 3 4 I 0.50000000000000 0.00000000000000 0.31980524382486 126.904 > 4 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.686962899999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.686962899999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.534261200000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.16666666666667 0.05843288561262 88.906 > 1 2 Y 0.33333333333333 0.16666666666667 0.05843288561262 88.906 > 1 3 Y 0.66666666666667 0.16666666666667 0.05843288561262 88.906 > 1 4 Y 0.00000000000000 0.50000000000000 0.05843288561262 88.906 > 1 5 Y 0.33333333333333 0.50000000000000 0.05843288561262 88.906 > 1 6 Y 0.66666666666667 0.50000000000000 0.05843288561262 88.906 > 1 7 Y 0.00000000000000 0.83333333333333 0.05843288561262 88.906 > 1 8 Y 0.33333333333333 0.83333333333333 0.05843288561262 88.906 > 1 9 Y 0.66666666666667 0.83333333333333 0.05843288561262 88.906 > 1 10 Y 0.00000000000000 0.16666666666667 0.55843288561262 88.906 > 1 11 Y 0.33333333333333 0.16666666666667 0.55843288561262 88.906 > 1 12 Y 0.66666666666667 0.16666666666667 0.55843288561262 88.906 > 1 13 Y 0.00000000000000 0.50000000000000 0.55843288561262 88.906 > 1 14 Y 0.33333333333333 0.50000000000000 0.55843288561262 88.906 > 1 15 Y 0.66666666666667 0.50000000000000 0.55843288561262 88.906 > 1 16 Y 0.00000000000000 0.83333333333333 0.55843288561262 88.906 > 1 17 Y 0.33333333333333 0.83333333333333 0.55843288561262 88.906 > 1 18 Y 0.66666666666667 0.83333333333333 0.55843288561262 88.906 > 1 19 Y 0.16666666666667 0.00000000000000 0.44156711438738 88.906 > 2 20 Y 0.50000000000000 0.00000000000000 0.44156711438738 88.906 > 2 21 Y 0.83333333333333 0.00000000000000 0.44156711438738 88.906 > 2 22 Y 0.16666666666667 0.33333333333333 0.44156711438738 88.906 > 2 23 Y 0.50000000000000 0.33333333333333 0.44156711438738 88.906 > 2 24 Y 0.83333333333333 0.33333333333333 0.44156711438738 88.906 > 2 25 Y 0.16666666666667 0.66666666666667 0.44156711438738 88.906 > 2 26 Y 0.50000000000000 0.66666666666667 0.44156711438738 88.906 > 2 27 Y 0.83333333333333 0.66666666666667 0.44156711438738 88.906 > 2 28 Y 0.16666666666667 0.00000000000000 0.94156711438738 88.906 > 2 29 Y 0.50000000000000 0.00000000000000 0.94156711438738 88.906 > 2 30 Y 0.83333333333333 0.00000000000000 0.94156711438738 88.906 > 2 31 Y 0.16666666666667 0.33333333333333 0.94156711438738 88.906 > 2 32 Y 0.50000000000000 0.33333333333333 0.94156711438738 88.906 > 2 33 Y 0.83333333333333 0.33333333333333 0.94156711438738 88.906 > 2 34 Y 0.16666666666667 0.66666666666667 0.94156711438738 88.906 > 2 35 Y 0.50000000000000 0.66666666666667 0.94156711438738 88.906 > 2 36 Y 0.83333333333333 0.66666666666667 0.94156711438738 88.906 > 2 *37 I 0.00000000000000 0.16666666666667 0.34009737808757 126.904 > 3 38 I 0.33333333333333 0.16666666666667 0.34009737808757 126.904 > 3 39 I 0.66666666666667 0.16666666666667 0.34009737808757 126.904 > 3 40 I 0.00000000000000 0.50000000000000 0.34009737808757 126.904 > 3 41 I 0.33333333333333 0.50000000000000 0.34009737808757 126.904 > 3 42 I 0.66666666666667 0.50000000000000 0.34009737808757 126.904 > 3 43 I 0.00000000000000 0.83333333333333 0.34009737808757 126.904 > 3 44 I 0.33333333333333 0.83333333333333 0.34009737808757 126.904 > 3 45 I 0.66666666666667 0.83333333333333 0.34009737808757 126.904 > 3 46 I 0.00000000000000 0.16666666666667 0.84009737808757 126.904 > 3 47 I 0.33333333333333 0.16666666666667 0.84009737808757 126.904 > 3 48 I 0.66666666666667 0.16666666666667 0.84009737808757 126.904 > 3 49 I 0.00000000000000 0.50000000000000 0.84009737808757 126.904 > 3 50 I 0.33333333333333 0.50000000000000 0.84009737808757 126.904 > 3 51 I 0.66666666666667 0.50000000000000 0.84009737808757 126.904 > 3 52 I 0.00000000000000 0.83333333333333 0.84009737808757 126.904 > 3 53 I 0.33333333333333 0.83333333333333 0.84009737808757 126.904 > 3 54 I 0.66666666666667 0.83333333333333 0.84009737808757 126.904 > 3 55 I 0.16666666666667 0.00000000000000 0.15990262191243 126.904 > 4 56 I 0.50000000000000 0.00000000000000 0.15990262191243 126.904 > 4 57 I 0.83333333333333 0.00000000000000 0.15990262191243 126.904 > 4 58 I 0.16666666666667 0.33333333333333 0.15990262191243 126.904 > 4 59 I 0.50000000000000 0.33333333333333 0.15990262191243 126.904 > 4 60 I 0.83333333333333 0.33333333333333 0.15990262191243 126.904 > 4 61 I 0.16666666666667 0.66666666666667 0.15990262191243 126.904 > 4 62 I 0.50000000000000 0.66666666666667 0.15990262191243 126.904 > 4 63 I 0.83333333333333 0.66666666666667 0.15990262191243 126.904 > 4 64 I 0.16666666666667 0.00000000000000 0.65990262191243 126.904 > 4 65 I 0.50000000000000 0.00000000000000 0.65990262191243 126.904 > 4 66 I 0.83333333333333 0.00000000000000 0.65990262191243 126.904 > 4 67 I 0.16666666666667 0.33333333333333 0.65990262191243 126.904 > 4 68 I 0.50000000000000 0.33333333333333 0.65990262191243 126.904 > 4 69 I 0.83333333333333 0.33333333333333 0.65990262191243 126.904 > 4 70 I 0.16666666666667 0.66666666666667 0.65990262191243 126.904 > 4 71 I 0.50000000000000 0.66666666666667 0.65990262191243 126.904 > 4 72 I 0.83333333333333 0.66666666666667 0.65990262191243 126.904 > 4 *73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 5 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 5 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 5 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 5 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 5 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 5 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 5 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 5 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 5 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 5 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 5 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 5 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 5 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 5 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 5 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 5 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 5 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 6 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 6 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 6 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 6 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 6 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 6 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 6 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 6 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 6 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 6 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 6 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 6 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 6 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 6 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 6 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 6 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3653081 0.0000000 0.0000000 0.0000000 5.3653081 0.0000000 0.0000000 0.0000000 4.2412381 -------------------------- Born effective charges -------------------------- 1 Y 4.3494733 0.0000000 0.0000000 0.0000000 4.3494733 0.0000000 0.0000000 0.0000000 2.8638554 2 Y 4.3494733 0.0000000 0.0000000 0.0000000 4.3494733 0.0000000 0.0000000 0.0000000 2.8638554 3 I -1.5114054 0.0000000 0.0000000 0.0000000 -1.5114054 0.0000000 0.0000000 0.0000000 -0.7151671 4 I -1.5114054 0.0000000 0.0000000 0.0000000 -1.5114054 0.0000000 0.0000000 0.0000000 -0.7151671 5 O -2.8380679 0.0000000 0.0000000 0.0000000 -2.8380679 0.0000000 0.0000000 0.0000000 -2.1486882 6 O -2.8380679 0.0000000 0.0000000 0.0000000 -2.8380679 0.0000000 0.0000000 0.0000000 -2.1486882 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 256 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.145 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.151 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 256 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:10:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:10:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.895654299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.895654299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.267130600000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.50000000000000 0.11686577122524 88.906 2 Y 0.50000000000000 0.00000000000000 0.88313422877476 88.906 3 I 0.00000000000000 0.50000000000000 0.68019475617514 126.904 4 I 0.50000000000000 0.00000000000000 0.31980524382486 126.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.686962899999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.686962899999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.534261200000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.16666666666667 0.05843288561262 88.906 > 1 2 Y 0.33333333333333 0.16666666666667 0.05843288561262 88.906 > 1 3 Y 0.66666666666667 0.16666666666667 0.05843288561262 88.906 > 1 4 Y 0.00000000000000 0.50000000000000 0.05843288561262 88.906 > 1 5 Y 0.33333333333333 0.50000000000000 0.05843288561262 88.906 > 1 6 Y 0.66666666666667 0.50000000000000 0.05843288561262 88.906 > 1 7 Y 0.00000000000000 0.83333333333333 0.05843288561262 88.906 > 1 8 Y 0.33333333333333 0.83333333333333 0.05843288561262 88.906 > 1 9 Y 0.66666666666667 0.83333333333333 0.05843288561262 88.906 > 1 10 Y 0.00000000000000 0.16666666666667 0.55843288561262 88.906 > 1 11 Y 0.33333333333333 0.16666666666667 0.55843288561262 88.906 > 1 12 Y 0.66666666666667 0.16666666666667 0.55843288561262 88.906 > 1 13 Y 0.00000000000000 0.50000000000000 0.55843288561262 88.906 > 1 14 Y 0.33333333333333 0.50000000000000 0.55843288561262 88.906 > 1 15 Y 0.66666666666667 0.50000000000000 0.55843288561262 88.906 > 1 16 Y 0.00000000000000 0.83333333333333 0.55843288561262 88.906 > 1 17 Y 0.33333333333333 0.83333333333333 0.55843288561262 88.906 > 1 18 Y 0.66666666666667 0.83333333333333 0.55843288561262 88.906 > 1 19 Y 0.16666666666667 0.00000000000000 0.44156711438738 88.906 > 19 20 Y 0.50000000000000 0.00000000000000 0.44156711438738 88.906 > 19 21 Y 0.83333333333333 0.00000000000000 0.44156711438738 88.906 > 19 22 Y 0.16666666666667 0.33333333333333 0.44156711438738 88.906 > 19 23 Y 0.50000000000000 0.33333333333333 0.44156711438738 88.906 > 19 24 Y 0.83333333333333 0.33333333333333 0.44156711438738 88.906 > 19 25 Y 0.16666666666667 0.66666666666667 0.44156711438738 88.906 > 19 26 Y 0.50000000000000 0.66666666666667 0.44156711438738 88.906 > 19 27 Y 0.83333333333333 0.66666666666667 0.44156711438738 88.906 > 19 28 Y 0.16666666666667 0.00000000000000 0.94156711438738 88.906 > 19 29 Y 0.50000000000000 0.00000000000000 0.94156711438738 88.906 > 19 30 Y 0.83333333333333 0.00000000000000 0.94156711438738 88.906 > 19 31 Y 0.16666666666667 0.33333333333333 0.94156711438738 88.906 > 19 32 Y 0.50000000000000 0.33333333333333 0.94156711438738 88.906 > 19 33 Y 0.83333333333333 0.33333333333333 0.94156711438738 88.906 > 19 34 Y 0.16666666666667 0.66666666666667 0.94156711438738 88.906 > 19 35 Y 0.50000000000000 0.66666666666667 0.94156711438738 88.906 > 19 36 Y 0.83333333333333 0.66666666666667 0.94156711438738 88.906 > 19 37 I 0.00000000000000 0.16666666666667 0.34009737808757 126.904 > 37 38 I 0.33333333333333 0.16666666666667 0.34009737808757 126.904 > 37 39 I 0.66666666666667 0.16666666666667 0.34009737808757 126.904 > 37 40 I 0.00000000000000 0.50000000000000 0.34009737808757 126.904 > 37 41 I 0.33333333333333 0.50000000000000 0.34009737808757 126.904 > 37 42 I 0.66666666666667 0.50000000000000 0.34009737808757 126.904 > 37 43 I 0.00000000000000 0.83333333333333 0.34009737808757 126.904 > 37 44 I 0.33333333333333 0.83333333333333 0.34009737808757 126.904 > 37 45 I 0.66666666666667 0.83333333333333 0.34009737808757 126.904 > 37 46 I 0.00000000000000 0.16666666666667 0.84009737808757 126.904 > 37 47 I 0.33333333333333 0.16666666666667 0.84009737808757 126.904 > 37 48 I 0.66666666666667 0.16666666666667 0.84009737808757 126.904 > 37 49 I 0.00000000000000 0.50000000000000 0.84009737808757 126.904 > 37 50 I 0.33333333333333 0.50000000000000 0.84009737808757 126.904 > 37 51 I 0.66666666666667 0.50000000000000 0.84009737808757 126.904 > 37 52 I 0.00000000000000 0.83333333333333 0.84009737808757 126.904 > 37 53 I 0.33333333333333 0.83333333333333 0.84009737808757 126.904 > 37 54 I 0.66666666666667 0.83333333333333 0.84009737808757 126.904 > 37 55 I 0.16666666666667 0.00000000000000 0.15990262191243 126.904 > 55 56 I 0.50000000000000 0.00000000000000 0.15990262191243 126.904 > 55 57 I 0.83333333333333 0.00000000000000 0.15990262191243 126.904 > 55 58 I 0.16666666666667 0.33333333333333 0.15990262191243 126.904 > 55 59 I 0.50000000000000 0.33333333333333 0.15990262191243 126.904 > 55 60 I 0.83333333333333 0.33333333333333 0.15990262191243 126.904 > 55 61 I 0.16666666666667 0.66666666666667 0.15990262191243 126.904 > 55 62 I 0.50000000000000 0.66666666666667 0.15990262191243 126.904 > 55 63 I 0.83333333333333 0.66666666666667 0.15990262191243 126.904 > 55 64 I 0.16666666666667 0.00000000000000 0.65990262191243 126.904 > 55 65 I 0.50000000000000 0.00000000000000 0.65990262191243 126.904 > 55 66 I 0.83333333333333 0.00000000000000 0.65990262191243 126.904 > 55 67 I 0.16666666666667 0.33333333333333 0.65990262191243 126.904 > 55 68 I 0.50000000000000 0.33333333333333 0.65990262191243 126.904 > 55 69 I 0.83333333333333 0.33333333333333 0.65990262191243 126.904 > 55 70 I 0.16666666666667 0.66666666666667 0.65990262191243 126.904 > 55 71 I 0.50000000000000 0.66666666666667 0.65990262191243 126.904 > 55 72 I 0.83333333333333 0.66666666666667 0.65990262191243 126.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3653081 0.0000000 0.0000000 0.0000000 5.3653081 0.0000000 0.0000000 0.0000000 4.2412381 -------------------------- Born effective charges -------------------------- 1 Y 4.3494733 0.0000000 0.0000000 0.0000000 4.3494733 0.0000000 0.0000000 0.0000000 2.8638554 2 Y 4.3494733 0.0000000 0.0000000 0.0000000 4.3494733 0.0000000 0.0000000 0.0000000 2.8638554 3 I -1.5114054 0.0000000 0.0000000 0.0000000 -1.5114054 0.0000000 0.0000000 0.0000000 -0.7151671 4 I -1.5114054 0.0000000 0.0000000 0.0000000 -1.5114054 0.0000000 0.0000000 0.0000000 -0.7151671 5 O -2.8380679 0.0000000 0.0000000 0.0000000 -2.8380679 0.0000000 0.0000000 0.0000000 -2.1486882 6 O -2.8380679 0.0000000 0.0000000 0.0000000 -2.8380679 0.0000000 0.0000000 0.0000000 -2.1486882 ---------------------------------------------------------------------------- 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:10:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:10:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.895654299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.895654299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.267130600000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.50000000000000 0.11686577122524 88.906 2 Y 0.50000000000000 0.00000000000000 0.88313422877476 88.906 3 I 0.00000000000000 0.50000000000000 0.68019475617514 126.904 4 I 0.50000000000000 0.00000000000000 0.31980524382486 126.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.686962899999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.686962899999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.534261200000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.16666666666667 0.05843288561262 88.906 > 1 2 Y 0.33333333333333 0.16666666666667 0.05843288561262 88.906 > 1 3 Y 0.66666666666667 0.16666666666667 0.05843288561262 88.906 > 1 4 Y 0.00000000000000 0.50000000000000 0.05843288561262 88.906 > 1 5 Y 0.33333333333333 0.50000000000000 0.05843288561262 88.906 > 1 6 Y 0.66666666666667 0.50000000000000 0.05843288561262 88.906 > 1 7 Y 0.00000000000000 0.83333333333333 0.05843288561262 88.906 > 1 8 Y 0.33333333333333 0.83333333333333 0.05843288561262 88.906 > 1 9 Y 0.66666666666667 0.83333333333333 0.05843288561262 88.906 > 1 10 Y 0.00000000000000 0.16666666666667 0.55843288561262 88.906 > 1 11 Y 0.33333333333333 0.16666666666667 0.55843288561262 88.906 > 1 12 Y 0.66666666666667 0.16666666666667 0.55843288561262 88.906 > 1 13 Y 0.00000000000000 0.50000000000000 0.55843288561262 88.906 > 1 14 Y 0.33333333333333 0.50000000000000 0.55843288561262 88.906 > 1 15 Y 0.66666666666667 0.50000000000000 0.55843288561262 88.906 > 1 16 Y 0.00000000000000 0.83333333333333 0.55843288561262 88.906 > 1 17 Y 0.33333333333333 0.83333333333333 0.55843288561262 88.906 > 1 18 Y 0.66666666666667 0.83333333333333 0.55843288561262 88.906 > 1 19 Y 0.16666666666667 0.00000000000000 0.44156711438738 88.906 > 19 20 Y 0.50000000000000 0.00000000000000 0.44156711438738 88.906 > 19 21 Y 0.83333333333333 0.00000000000000 0.44156711438738 88.906 > 19 22 Y 0.16666666666667 0.33333333333333 0.44156711438738 88.906 > 19 23 Y 0.50000000000000 0.33333333333333 0.44156711438738 88.906 > 19 24 Y 0.83333333333333 0.33333333333333 0.44156711438738 88.906 > 19 25 Y 0.16666666666667 0.66666666666667 0.44156711438738 88.906 > 19 26 Y 0.50000000000000 0.66666666666667 0.44156711438738 88.906 > 19 27 Y 0.83333333333333 0.66666666666667 0.44156711438738 88.906 > 19 28 Y 0.16666666666667 0.00000000000000 0.94156711438738 88.906 > 19 29 Y 0.50000000000000 0.00000000000000 0.94156711438738 88.906 > 19 30 Y 0.83333333333333 0.00000000000000 0.94156711438738 88.906 > 19 31 Y 0.16666666666667 0.33333333333333 0.94156711438738 88.906 > 19 32 Y 0.50000000000000 0.33333333333333 0.94156711438738 88.906 > 19 33 Y 0.83333333333333 0.33333333333333 0.94156711438738 88.906 > 19 34 Y 0.16666666666667 0.66666666666667 0.94156711438738 88.906 > 19 35 Y 0.50000000000000 0.66666666666667 0.94156711438738 88.906 > 19 36 Y 0.83333333333333 0.66666666666667 0.94156711438738 88.906 > 19 37 I 0.00000000000000 0.16666666666667 0.34009737808757 126.904 > 37 38 I 0.33333333333333 0.16666666666667 0.34009737808757 126.904 > 37 39 I 0.66666666666667 0.16666666666667 0.34009737808757 126.904 > 37 40 I 0.00000000000000 0.50000000000000 0.34009737808757 126.904 > 37 41 I 0.33333333333333 0.50000000000000 0.34009737808757 126.904 > 37 42 I 0.66666666666667 0.50000000000000 0.34009737808757 126.904 > 37 43 I 0.00000000000000 0.83333333333333 0.34009737808757 126.904 > 37 44 I 0.33333333333333 0.83333333333333 0.34009737808757 126.904 > 37 45 I 0.66666666666667 0.83333333333333 0.34009737808757 126.904 > 37 46 I 0.00000000000000 0.16666666666667 0.84009737808757 126.904 > 37 47 I 0.33333333333333 0.16666666666667 0.84009737808757 126.904 > 37 48 I 0.66666666666667 0.16666666666667 0.84009737808757 126.904 > 37 49 I 0.00000000000000 0.50000000000000 0.84009737808757 126.904 > 37 50 I 0.33333333333333 0.50000000000000 0.84009737808757 126.904 > 37 51 I 0.66666666666667 0.50000000000000 0.84009737808757 126.904 > 37 52 I 0.00000000000000 0.83333333333333 0.84009737808757 126.904 > 37 53 I 0.33333333333333 0.83333333333333 0.84009737808757 126.904 > 37 54 I 0.66666666666667 0.83333333333333 0.84009737808757 126.904 > 37 55 I 0.16666666666667 0.00000000000000 0.15990262191243 126.904 > 55 56 I 0.50000000000000 0.00000000000000 0.15990262191243 126.904 > 55 57 I 0.83333333333333 0.00000000000000 0.15990262191243 126.904 > 55 58 I 0.16666666666667 0.33333333333333 0.15990262191243 126.904 > 55 59 I 0.50000000000000 0.33333333333333 0.15990262191243 126.904 > 55 60 I 0.83333333333333 0.33333333333333 0.15990262191243 126.904 > 55 61 I 0.16666666666667 0.66666666666667 0.15990262191243 126.904 > 55 62 I 0.50000000000000 0.66666666666667 0.15990262191243 126.904 > 55 63 I 0.83333333333333 0.66666666666667 0.15990262191243 126.904 > 55 64 I 0.16666666666667 0.00000000000000 0.65990262191243 126.904 > 55 65 I 0.50000000000000 0.00000000000000 0.65990262191243 126.904 > 55 66 I 0.83333333333333 0.00000000000000 0.65990262191243 126.904 > 55 67 I 0.16666666666667 0.33333333333333 0.65990262191243 126.904 > 55 68 I 0.50000000000000 0.33333333333333 0.65990262191243 126.904 > 55 69 I 0.83333333333333 0.33333333333333 0.65990262191243 126.904 > 55 70 I 0.16666666666667 0.66666666666667 0.65990262191243 126.904 > 55 71 I 0.50000000000000 0.66666666666667 0.65990262191243 126.904 > 55 72 I 0.83333333333333 0.66666666666667 0.65990262191243 126.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3653081 0.0000000 0.0000000 0.0000000 5.3653081 0.0000000 0.0000000 0.0000000 4.2412381 -------------------------- Born effective charges -------------------------- 1 Y 4.3494733 0.0000000 0.0000000 0.0000000 4.3494733 0.0000000 0.0000000 0.0000000 2.8638554 2 Y 4.3494733 0.0000000 0.0000000 0.0000000 4.3494733 0.0000000 0.0000000 0.0000000 2.8638554 3 I -1.5114054 0.0000000 0.0000000 0.0000000 -1.5114054 0.0000000 0.0000000 0.0000000 -0.7151671 4 I -1.5114054 0.0000000 0.0000000 0.0000000 -1.5114054 0.0000000 0.0000000 0.0000000 -0.7151671 5 O -2.8380679 0.0000000 0.0000000 0.0000000 -2.8380679 0.0000000 0.0000000 0.0000000 -2.1486882 6 O -2.8380679 0.0000000 0.0000000 0.0000000 -2.8380679 0.0000000 0.0000000 0.0000000 -2.1486882 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 299, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 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 1.528 ( 0.000 0.000 0.000) 0.000 1.528 ( -0.000 0.000 -0.000) 0.000 2.064 ( -0.000 0.000 -0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 -0.000) 0.000 3.790 ( -0.000 0.000 -0.000) 0.000 4.814 ( 0.000 0.000 0.000) 0.000 4.814 ( -0.000 0.000 0.000) 0.000 7.149 ( 0.000 -0.000 0.000) 0.000 10.795 ( 0.000 0.000 0.000) 0.000 11.155 ( -0.000 0.000 -0.000) 0.000 11.155 ( 0.000 0.000 0.000) 0.000 15.066 ( -0.000 0.000 -0.000) 0.000 15.331 ( 0.000 0.000 -0.000) 0.000 15.331 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( 17.040 0.000 0.000) 17.040 0.539 ( 24.247 0.000 0.000) 24.247 0.924 ( 44.166 0.000 0.000) 44.166 1.510 ( -1.724 0.000 0.000) 1.724 1.669 ( 13.116 0.000 0.000) 13.116 2.138 ( 7.867 0.000 0.000) 7.867 2.542 ( -7.412 0.000 0.000) 7.412 3.065 ( 18.433 0.000 0.000) 18.433 3.693 ( -8.221 0.000 0.000) 8.221 4.799 ( -1.569 0.000 0.000) 1.569 5.057 ( 22.270 0.000 0.000) 22.270 7.079 ( -6.602 0.000 0.000) 6.602 10.789 ( -0.602 0.000 0.000) 0.602 11.224 ( 7.025 0.000 0.000) 7.025 14.497 ( 10.642 0.000 0.000) 10.642 14.710 ( -26.856 0.000 0.000) 26.856 15.281 ( -5.034 0.000 0.000) 5.034 15.518 ( 10.135 0.000 0.000) 10.135 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 23.450 0.000 0.000) 23.450 0.912 ( 13.075 0.000 0.000) 13.075 1.461 ( -3.200 0.000 0.000) 3.200 1.700 ( 33.676 0.000 0.000) 33.676 1.986 ( 17.655 0.000 0.000) 17.655 2.388 ( 17.290 0.000 0.000) 17.290 2.433 ( -3.770 0.000 0.000) 3.770 3.481 ( 22.838 0.000 0.000) 22.838 3.514 ( -9.355 0.000 0.000) 9.355 4.752 ( -3.167 0.000 0.000) 3.167 5.598 ( 30.600 0.000 0.000) 30.600 6.921 ( -8.303 0.000 0.000) 8.303 10.777 ( -0.390 0.000 0.000) 0.390 11.429 ( 13.603 0.000 0.000) 13.603 14.101 ( -33.957 0.000 0.000) 33.957 14.755 ( 14.184 0.000 0.000) 14.184 15.133 ( -9.942 0.000 0.000) 9.942 15.667 ( 5.059 0.000 0.000) 5.059 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 4.173 0.000 0.000) 4.173 1.163 ( 26.267 0.000 0.000) 26.267 1.387 ( -4.179 0.000 0.000) 4.179 2.245 ( 21.805 0.000 0.000) 21.805 2.325 ( 15.856 0.000 0.000) 15.856 2.387 ( -1.002 0.000 0.000) 1.002 2.789 ( 22.175 0.000 0.000) 22.175 3.339 ( -7.994 0.000 0.000) 7.994 3.909 ( 18.448 0.000 0.000) 18.448 4.673 ( -4.850 0.000 0.000) 4.850 6.208 ( 30.058 0.000 0.000) 30.058 6.801 ( -2.587 0.000 0.000) 2.587 10.783 ( 1.235 0.000 0.000) 1.235 11.755 ( 19.217 0.000 0.000) 19.217 13.404 ( -35.813 0.000 0.000) 35.813 14.890 ( -14.585 0.000 0.000) 14.585 15.015 ( 11.498 0.000 0.000) 11.498 15.723 ( 0.706 0.000 0.000) 0.706 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.496 0.000 0.000) 0.496 1.301 ( -4.439 0.000 0.000) 4.439 1.688 ( 26.360 0.000 0.000) 26.360 2.385 ( 0.876 0.000 0.000) 0.876 2.577 ( 8.605 0.000 0.000) 8.605 2.583 ( 12.740 0.000 0.000) 12.740 3.226 ( 21.400 0.000 0.000) 21.400 3.226 ( -2.392 0.000 0.000) 2.392 4.134 ( 3.319 0.000 0.000) 3.319 4.559 ( -6.720 0.000 0.000) 6.720 6.750 ( 24.126 0.000 0.000) 24.126 6.854 ( 8.046 0.000 0.000) 8.046 10.837 ( 4.564 0.000 0.000) 4.564 12.178 ( 23.353 0.000 0.000) 23.353 12.714 ( -33.452 0.000 0.000) 33.452 14.560 ( -18.786 0.000 0.000) 18.786 15.200 ( 7.355 0.000 0.000) 7.355 15.700 ( -2.798 0.000 0.000) 2.798 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -0.074 0.000 0.000) 0.074 1.218 ( -3.854 0.000 0.000) 3.854 2.180 ( 22.573 0.000 0.000) 22.573 2.417 ( 2.228 0.000 0.000) 2.228 2.647 ( -0.535 0.000 0.000) 0.535 2.760 ( 5.215 0.000 0.000) 5.215 3.274 ( 7.033 0.000 0.000) 7.033 3.619 ( 18.274 0.000 0.000) 18.274 4.050 ( -10.637 0.000 0.000) 10.637 4.405 ( -8.915 0.000 0.000) 8.915 7.076 ( 12.575 0.000 0.000) 12.575 7.139 ( 14.795 0.000 0.000) 14.795 10.974 ( 9.538 0.000 0.000) 9.538 12.100 ( -28.506 0.000 0.000) 28.506 12.665 ( 25.666 0.000 0.000) 25.666 14.153 ( -22.315 0.000 0.000) 22.315 15.318 ( 5.005 0.000 0.000) 5.005 15.621 ( -4.979 0.000 0.000) 4.979 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 0.948 0.000 0.000) 0.948 1.154 ( -2.531 0.000 0.000) 2.531 2.470 ( 2.952 0.000 0.000) 2.952 2.493 ( 4.700 0.000 0.000) 4.700 2.657 ( 6.024 0.000 0.000) 6.024 2.784 ( -3.076 0.000 0.000) 3.076 3.477 ( 13.139 0.000 0.000) 13.139 3.773 ( -15.848 0.000 0.000) 15.848 3.945 ( 14.751 0.000 0.000) 14.751 4.204 ( -11.572 0.000 0.000) 11.572 7.283 ( 7.068 0.000 0.000) 7.068 7.322 ( 3.574 0.000 0.000) 3.574 11.222 ( 15.702 0.000 0.000) 15.702 11.597 ( -22.294 0.000 0.000) 22.294 13.179 ( 26.103 0.000 0.000) 26.103 13.685 ( -24.872 0.000 0.000) 24.872 15.413 ( 4.875 0.000 0.000) 4.875 15.515 ( -5.451 0.000 0.000) 5.451 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 11.972 11.972 0.000) 16.931 0.794 ( 19.322 19.322 0.000) 27.325 1.208 ( 24.547 24.547 0.000) 34.715 1.633 ( 5.014 5.014 0.000) 7.091 1.674 ( 6.671 6.671 0.000) 9.434 2.135 ( 3.795 3.795 0.000) 5.366 2.510 ( -3.220 -3.220 0.000) 4.553 3.303 ( 18.504 18.504 0.000) 26.169 3.608 ( -7.288 -7.288 0.000) 10.307 5.034 ( 8.784 8.784 0.000) 12.422 5.036 ( 10.785 10.785 0.000) 15.252 7.023 ( -5.295 -5.295 0.000) 7.488 10.779 ( -0.785 -0.785 0.000) 1.111 11.102 ( -2.677 -2.677 0.000) 3.786 14.494 ( -20.791 -20.791 0.000) 29.403 14.731 ( 15.911 15.911 0.000) 22.502 15.127 ( -10.350 -10.350 0.000) 14.637 15.676 ( 10.024 10.024 0.000) 14.177 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 21.357 5.979 0.000) 22.178 1.120 ( 11.592 18.097 0.000) 21.491 1.609 ( -2.439 13.388 0.000) 13.608 1.744 ( 27.616 4.734 0.000) 28.018 1.975 ( 17.639 -0.987 0.000) 17.667 2.312 ( 11.780 -1.826 0.000) 11.920 2.464 ( 1.037 -0.040 0.000) 1.038 3.449 ( -8.253 -5.603 0.000) 9.975 3.700 ( 20.609 18.359 0.000) 27.600 4.968 ( -4.424 19.965 0.000) 20.450 5.570 ( 30.487 -2.528 0.000) 30.592 6.899 ( -6.271 -1.929 0.000) 6.561 10.763 ( -0.662 -1.272 0.000) 1.434 11.186 ( 9.966 -17.464 0.000) 20.108 13.960 ( -31.637 -14.194 0.000) 34.675 14.903 ( -12.729 -18.102 0.000) 22.130 15.036 ( 14.714 22.514 0.000) 26.895 15.841 ( 6.447 12.719 0.000) 14.260 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 21.908 2.423 0.000) 22.041 1.254 ( 3.031 16.535 0.000) 16.811 1.569 ( -0.297 14.958 0.000) 14.961 2.234 ( 20.645 -1.162 0.000) 20.678 2.315 ( 15.859 -1.041 0.000) 15.893 2.388 ( 0.428 0.738 0.000) 0.853 2.740 ( 21.605 -3.531 0.000) 21.891 3.297 ( -6.762 -3.574 0.000) 7.649 4.062 ( 14.483 13.142 0.000) 19.557 4.861 ( -6.416 17.493 0.000) 18.632 6.181 ( 30.186 -2.496 0.000) 30.289 6.819 ( -0.671 2.093 0.000) 2.198 10.761 ( 0.759 -2.089 0.000) 2.223 11.462 ( 17.380 -24.552 0.000) 30.081 13.297 ( -34.504 -10.744 0.000) 36.138 14.614 ( -16.678 -23.075 0.000) 28.471 15.297 ( 11.328 24.002 0.000) 26.541 15.928 ( 2.357 15.984 0.000) 16.156 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -0.061 15.230 0.000) 15.230 1.383 ( 0.080 7.845 0.000) 7.845 1.773 ( 21.478 8.480 0.000) 23.092 2.388 ( 1.196 0.223 0.000) 1.216 2.566 ( 8.657 -1.046 0.000) 8.720 2.575 ( 12.551 -0.750 0.000) 12.573 3.187 ( 22.437 -3.018 0.000) 22.639 3.208 ( -1.224 -1.335 0.000) 1.811 4.221 ( 1.122 7.731 0.000) 7.812 4.716 ( -8.308 14.671 0.000) 16.860 6.727 ( 24.437 -2.087 0.000) 24.525 6.898 ( 8.472 4.439 0.000) 9.565 10.806 ( 4.035 -3.136 0.000) 5.110 11.855 ( 22.056 -28.323 0.000) 35.898 12.628 ( -32.570 -8.608 0.000) 33.689 14.246 ( -20.492 -26.833 0.000) 33.763 15.480 ( 7.434 24.370 0.000) 25.479 15.937 ( -1.274 19.121 0.000) 19.163 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -0.398 14.552 0.000) 14.558 1.341 ( -2.774 11.672 0.000) 11.997 2.214 ( 20.777 3.406 0.000) 21.054 2.421 ( 2.184 0.406 0.000) 2.222 2.643 ( 0.076 -0.446 0.000) 0.452 2.752 ( 5.398 -0.766 0.000) 5.452 3.274 ( 7.550 0.302 0.000) 7.556 3.589 ( 17.255 -2.279 0.000) 17.404 4.131 ( -8.501 7.334 0.000) 11.228 4.533 ( -10.253 11.993 0.000) 15.778 7.113 ( 11.660 3.703 0.000) 12.233 7.124 ( 15.303 -1.325 0.000) 15.360 10.932 ( 9.040 -4.171 0.000) 9.956 12.028 ( -27.877 -7.143 0.000) 28.778 12.319 ( 24.713 -30.653 0.000) 39.375 13.810 ( -23.496 -29.718 0.000) 37.884 15.602 ( 5.238 24.672 0.000) 25.222 15.885 ( -3.827 21.805 0.000) 22.138 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.546 13.974 0.000) 13.985 1.293 ( -1.900 13.109 0.000) 13.246 2.471 ( 2.716 0.119 0.000) 2.719 2.492 ( 3.827 -0.106 0.000) 3.829 2.669 ( 6.114 1.157 0.000) 6.222 2.782 ( -2.524 -0.114 0.000) 2.527 3.479 ( 12.596 0.525 0.000) 12.607 3.721 ( -8.162 -2.795 0.000) 8.628 4.078 ( 8.680 10.696 0.000) 13.775 4.311 ( -12.162 10.030 0.000) 15.764 7.299 ( 6.009 1.668 0.000) 6.236 7.319 ( 4.352 -0.111 0.000) 4.353 11.171 ( 15.239 -5.120 0.000) 16.076 11.536 ( -21.799 -6.054 0.000) 22.624 12.820 ( 25.725 -31.784 0.000) 40.890 13.326 ( -25.298 -31.474 0.000) 40.380 15.700 ( 4.859 24.618 0.000) 25.093 15.796 ( -4.873 23.713 0.000) 24.208 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 16.090 16.090 0.000) 22.755 1.488 ( 15.298 15.298 0.000) 21.635 1.887 ( 7.382 7.382 0.000) 10.440 1.893 ( 11.279 11.279 0.000) 15.950 1.989 ( 8.623 8.623 0.000) 12.195 2.390 ( 9.452 9.452 0.000) 13.367 2.450 ( -0.019 -0.019 0.000) 0.026 3.329 ( -6.044 -6.044 0.000) 8.548 4.070 ( 17.077 17.077 0.000) 24.150 5.354 ( 6.238 6.238 0.000) 8.822 5.606 ( 17.133 17.133 0.000) 24.230 6.866 ( -0.758 -0.758 0.000) 1.072 10.732 ( -1.803 -1.803 0.000) 2.550 10.949 ( -4.786 -4.786 0.000) 6.769 13.557 ( -25.713 -25.713 0.000) 36.363 14.518 ( -20.342 -20.342 0.000) 28.768 15.469 ( 19.609 19.609 0.000) 27.732 16.076 ( 10.412 10.412 0.000) 14.725 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 19.067 11.494 0.000) 22.263 1.641 ( 1.996 20.765 0.000) 20.861 1.901 ( 0.193 17.423 0.000) 17.424 2.199 ( 16.533 -2.066 0.000) 16.662 2.290 ( 15.588 -1.185 0.000) 15.633 2.437 ( 1.240 3.802 0.000) 3.999 2.711 ( 20.239 2.169 0.000) 20.354 3.225 ( -4.011 -3.146 0.000) 5.098 4.327 ( 8.229 11.794 0.000) 14.381 5.264 ( -8.687 19.864 0.000) 21.681 6.143 ( 29.614 0.529 0.000) 29.619 6.894 ( 4.046 5.612 0.000) 6.919 10.701 ( -0.888 -4.220 0.000) 4.312 10.994 ( 8.496 -19.101 0.000) 20.905 12.989 ( -30.713 -20.040 0.000) 36.673 14.100 ( -22.209 -27.714 0.000) 35.514 15.793 ( 13.309 23.778 0.000) 27.249 16.242 ( 6.328 14.813 0.000) 16.108 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 7.431 12.362 0.000) 14.423 1.642 ( -0.928 20.248 0.000) 20.270 1.999 ( 12.007 13.426 0.000) 18.012 2.390 ( 2.976 -0.239 0.000) 2.985 2.538 ( 8.730 -1.666 0.000) 8.888 2.562 ( 10.548 -0.289 0.000) 10.551 3.152 ( 22.992 0.504 0.000) 22.997 3.195 ( 1.673 0.442 0.000) 1.731 4.388 ( -1.628 8.126 0.000) 8.288 5.064 ( -11.317 18.348 0.000) 21.558 6.689 ( 24.899 -0.775 0.000) 24.911 7.028 ( 9.096 8.528 0.000) 12.468 10.713 ( 2.481 -6.351 0.000) 6.818 11.250 ( 16.700 -29.183 0.000) 33.623 12.381 ( -30.078 -16.150 0.000) 34.139 13.637 ( -24.649 -33.180 0.000) 41.334 16.004 ( 8.356 26.049 0.000) 27.356 16.327 ( 2.322 18.941 0.000) 19.083 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -0.937 19.711 0.000) 19.733 1.632 ( -0.437 16.620 0.000) 16.626 2.305 ( 15.324 5.344 0.000) 16.229 2.432 ( 2.007 0.637 0.000) 2.105 2.632 ( 1.943 -0.563 0.000) 2.023 2.732 ( 5.790 -1.247 0.000) 5.923 3.304 ( 8.966 3.256 0.000) 9.539 3.561 ( 16.644 0.077 0.000) 16.644 4.303 ( -5.080 9.336 0.000) 10.629 4.823 ( -13.025 15.743 0.000) 20.433 7.102 ( 16.432 -0.309 0.000) 16.435 7.220 ( 9.256 7.013 0.000) 11.612 10.811 ( 7.630 -8.132 0.000) 11.151 11.633 ( 21.729 -35.499 0.000) 41.621 11.823 ( -26.110 -13.502 0.000) 29.394 13.131 ( -26.369 -36.972 0.000) 45.412 16.137 ( 5.465 27.026 0.000) 27.573 16.339 ( -0.889 22.511 0.000) 22.529 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -0.153 19.198 0.000) 19.199 1.616 ( -0.715 18.325 0.000) 18.339 2.473 ( 2.048 0.075 0.000) 2.049 2.489 ( 2.158 -0.263 0.000) 2.174 2.698 ( 5.719 1.616 0.000) 5.943 2.779 ( -1.118 -0.258 0.000) 1.147 3.517 ( 11.676 3.802 0.000) 12.280 3.701 ( -3.857 1.117 0.000) 4.016 4.314 ( 8.330 12.426 0.000) 14.960 4.555 ( -13.829 13.474 0.000) 19.308 7.327 ( 6.264 1.247 0.000) 6.387 7.353 ( 3.334 3.874 0.000) 5.111 11.022 ( 13.918 -9.801 0.000) 17.022 11.362 ( -20.388 -11.511 0.000) 23.413 12.096 ( 24.887 -38.624 0.000) 45.948 12.606 ( -26.506 -38.957 0.000) 47.119 16.230 ( 4.088 26.781 0.000) 27.091 16.300 ( -2.927 25.229 0.000) 25.398 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 15.563 15.563 0.000) 22.010 1.985 ( 10.143 10.143 0.000) 14.344 2.186 ( 7.445 7.445 0.000) 10.528 2.200 ( 5.242 5.242 0.000) 7.413 2.313 ( 7.124 7.124 0.000) 10.075 2.495 ( 2.052 2.052 0.000) 2.902 2.879 ( 14.657 14.657 0.000) 20.728 3.189 ( -0.055 -0.055 0.000) 0.078 4.491 ( 4.620 4.620 0.000) 6.534 5.480 ( 0.043 0.043 0.000) 0.062 6.317 ( 18.040 18.040 0.000) 25.513 7.038 ( 8.700 8.700 0.000) 12.304 10.588 ( -5.799 -5.799 0.000) 8.201 10.783 ( -3.086 -3.086 0.000) 4.364 12.529 ( -25.706 -25.706 0.000) 36.354 13.542 ( -28.614 -28.614 0.000) 40.466 16.194 ( 16.662 16.662 0.000) 23.563 16.495 ( 10.617 10.617 0.000) 15.014 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 10.465 13.889 0.000) 17.390 2.030 ( -1.087 18.183 0.000) 18.216 2.262 ( 5.033 12.219 0.000) 13.215 2.372 ( 6.680 -1.402 0.000) 6.826 2.505 ( 8.218 -1.536 0.000) 8.361 2.566 ( 6.323 0.568 0.000) 6.348 3.238 ( 20.251 8.623 0.000) 22.010 3.244 ( 5.934 4.904 0.000) 7.698 4.518 ( -1.262 4.856 0.000) 5.018 5.348 ( -11.031 8.423 0.000) 13.879 6.744 ( 22.337 7.378 0.000) 23.524 7.220 ( 9.162 10.337 0.000) 13.813 10.536 ( 0.649 -11.760 0.000) 11.778 10.814 ( 5.843 -13.497 0.000) 14.707 12.006 ( -26.541 -21.359 0.000) 34.068 12.972 ( -29.108 -33.704 0.000) 44.533 16.458 ( 10.369 19.488 0.000) 22.075 16.660 ( 6.127 14.526 0.000) 15.765 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 1.954 16.271 0.000) 16.388 2.005 ( -1.190 18.339 0.000) 18.378 2.407 ( 7.340 4.561 0.000) 8.642 2.442 ( 1.922 0.401 0.000) 1.963 2.622 ( 4.822 -0.385 0.000) 4.837 2.706 ( 6.023 -1.314 0.000) 6.164 3.417 ( 10.921 8.309 0.000) 13.723 3.613 ( 15.773 5.585 0.000) 16.732 4.477 ( -1.398 7.972 0.000) 8.094 5.092 ( -14.308 10.234 0.000) 17.591 7.136 ( 16.535 4.252 0.000) 17.073 7.379 ( 6.444 8.757 0.000) 10.872 10.606 ( 6.348 -12.925 0.000) 14.400 11.014 ( 14.367 -25.305 0.000) 29.099 11.507 ( -23.535 -18.111 0.000) 29.696 12.397 ( -28.794 -36.586 0.000) 46.557 16.618 ( 6.142 21.114 0.000) 21.990 16.741 ( 2.188 17.787 0.000) 17.921 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 0.308 17.691 0.000) 17.694 1.987 ( -0.627 18.221 0.000) 18.232 2.473 ( 1.247 -0.074 0.000) 1.249 2.483 ( 0.781 -0.254 0.000) 0.821 2.724 ( 4.743 0.938 0.000) 4.834 2.771 ( 0.419 -0.518 0.000) 0.666 3.639 ( 10.535 8.610 0.000) 13.606 3.773 ( -0.762 6.206 0.000) 6.252 4.544 ( 9.279 10.340 0.000) 13.893 4.799 ( -14.879 10.388 0.000) 18.147 7.380 ( 7.981 4.238 0.000) 9.036 7.452 ( 0.412 6.075 0.000) 6.089 10.788 ( 12.251 -13.749 0.000) 18.416 11.091 ( -18.328 -15.585 0.000) 24.059 11.371 ( 21.487 -33.404 0.000) 39.718 11.848 ( -26.417 -36.799 0.000) 45.299 16.710 ( 3.361 21.332 0.000) 21.595 16.752 ( -0.884 20.152 0.000) 20.172 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 10.722 10.722 0.000) 15.163 2.319 ( 6.961 6.961 0.000) 9.845 2.353 ( 2.714 2.714 0.000) 3.839 2.457 ( 6.158 6.158 0.000) 8.709 2.491 ( 1.850 1.850 0.000) 2.617 2.591 ( 2.674 2.674 0.000) 3.782 3.395 ( 10.251 10.251 0.000) 14.498 3.481 ( 15.062 15.062 0.000) 21.300 4.582 ( 1.789 1.789 0.000) 2.530 5.374 ( -4.951 -4.951 0.000) 7.002 6.977 ( 14.920 14.920 0.000) 21.100 7.413 ( 8.711 8.711 0.000) 12.320 10.337 ( -6.015 -6.015 0.000) 8.506 10.663 ( -3.499 -3.499 0.000) 4.948 11.562 ( -22.880 -22.880 0.000) 32.357 12.318 ( -32.265 -32.265 0.000) 45.629 16.772 ( 12.573 12.573 0.000) 17.780 16.897 ( 9.456 9.456 0.000) 13.373 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 3.939 11.845 0.000) 12.483 2.317 ( -0.830 12.156 0.000) 12.184 2.454 ( 2.343 1.410 0.000) 2.735 2.481 ( 0.428 3.274 0.000) 3.302 2.621 ( 7.109 0.471 0.000) 7.125 2.684 ( 5.588 -0.633 0.000) 5.623 3.626 ( 12.369 12.429 0.000) 17.535 3.781 ( 13.636 11.009 0.000) 17.525 4.609 ( 1.939 5.342 0.000) 5.683 5.200 ( -11.668 0.628 0.000) 11.685 7.273 ( 13.798 9.189 0.000) 16.578 7.547 ( 4.556 7.757 0.000) 8.997 10.325 ( 4.505 -13.237 0.000) 13.983 10.659 ( 3.314 -11.992 0.000) 12.441 11.128 ( -20.552 -19.575 0.000) 28.383 11.707 ( -29.312 -33.001 0.000) 44.139 16.965 ( 7.183 14.121 0.000) 15.843 17.036 ( 4.741 12.086 0.000) 12.983 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 0.985 12.985 0.000) 13.022 2.304 ( -0.593 12.923 0.000) 12.936 2.477 ( 0.614 1.073 0.000) 1.237 2.485 ( -0.138 0.861 0.000) 0.872 2.735 ( 3.864 0.264 0.000) 3.873 2.760 ( 1.456 -0.575 0.000) 1.566 3.849 ( 9.230 12.236 0.000) 15.327 3.942 ( 1.292 10.573 0.000) 10.652 4.709 ( 9.073 6.285 0.000) 11.038 4.945 ( -13.435 4.151 0.000) 14.061 7.492 ( 7.983 6.813 0.000) 10.495 7.582 ( -1.232 6.733 0.000) 6.845 10.491 ( 11.572 -15.620 0.000) 19.440 10.765 ( -16.112 -16.778 0.000) 23.261 10.816 ( 13.162 -22.449 0.000) 26.024 11.181 ( -23.283 -30.348 0.000) 38.251 17.064 ( 3.063 14.578 0.000) 14.896 17.088 ( 0.660 13.857 0.000) 13.872 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 3.537 3.537 0.000) 5.002 2.421 ( 0.877 0.877 0.000) 1.241 2.540 ( 4.236 4.236 0.000) 5.991 2.542 ( 2.242 2.242 0.000) 3.170 2.661 ( 4.047 4.047 0.000) 5.724 2.698 ( 2.552 2.552 0.000) 3.610 3.883 ( 12.803 12.803 0.000) 18.106 4.015 ( 11.385 11.385 0.000) 16.101 4.695 ( 3.784 3.784 0.000) 5.351 5.134 ( -6.594 -6.594 0.000) 9.326 7.468 ( 9.732 9.732 0.000) 13.763 7.668 ( 4.131 4.131 0.000) 5.842 10.161 ( -2.563 -2.563 0.000) 3.625 10.494 ( -5.012 -5.012 0.000) 7.088 10.760 ( -17.086 -17.086 0.000) 24.164 11.107 ( -27.294 -27.294 0.000) 38.600 17.182 ( 8.048 8.048 0.000) 11.382 17.220 ( 6.637 6.637 0.000) 9.386 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 0.251 1.149 0.000) 1.176 2.430 ( 0.388 1.586 0.000) 1.633 2.565 ( 0.553 6.479 0.000) 6.502 2.571 ( 0.034 6.803 0.000) 6.803 2.743 ( 2.929 0.813 0.000) 3.040 2.755 ( 1.748 0.288 0.000) 1.772 4.099 ( 8.208 12.361 0.000) 14.838 4.166 ( 2.369 11.218 0.000) 11.465 4.793 ( 7.028 2.420 0.000) 7.433 4.967 ( -9.603 -1.607 0.000) 9.737 7.630 ( 6.160 6.603 0.000) 9.030 7.701 ( -0.943 4.839 0.000) 4.931 10.227 ( 8.794 -9.582 0.000) 13.005 10.461 ( -13.564 -13.025 0.000) 18.805 10.470 ( 3.244 -13.153 0.000) 13.547 10.659 ( -16.793 -22.321 0.000) 27.933 17.289 ( 2.971 8.323 0.000) 8.837 17.302 ( 1.713 7.847 0.000) 8.032 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 0.130 0.130 0.000) 0.184 2.439 ( 0.014 0.014 0.000) 0.019 2.648 ( 1.774 1.774 0.000) 2.510 2.652 ( 1.419 1.419 0.000) 2.007 2.770 ( 1.413 1.413 0.000) 1.999 2.774 ( 1.064 1.064 0.000) 1.504 4.302 ( 7.073 7.073 0.000) 10.003 4.334 ( 4.306 4.306 0.000) 6.090 4.829 ( 2.200 2.200 0.000) 3.111 4.900 ( -4.431 -4.431 0.000) 6.267 7.733 ( 3.518 3.518 0.000) 4.975 7.760 ( 0.906 0.906 0.000) 1.282 10.149 ( 1.900 1.900 0.000) 2.687 10.276 ( -6.645 -6.645 0.000) 9.397 10.290 ( -4.834 -4.834 0.000) 6.837 10.312 ( -11.169 -11.169 0.000) 15.795 17.398 ( 2.801 2.801 0.000) 3.962 17.402 ( 2.402 2.402 0.000) 3.397 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 0.000 0.000 9.898) 9.898 0.238 ( 0.000 0.000 9.898) 9.898 0.353 ( 0.000 0.000 14.512) 14.512 1.488 ( -0.000 -0.000 -3.175) 3.175 1.488 ( -0.000 -0.000 -3.175) 3.175 2.081 ( 0.000 0.000 1.298) 1.298 2.081 ( -0.000 -0.000 1.298) 1.298 2.654 ( 0.000 0.000 -3.293) 3.293 4.050 ( 0.000 0.000 0.558) 0.558 4.813 ( 0.000 0.000 -0.081) 0.081 4.813 ( 0.000 0.000 -0.081) 0.081 7.153 ( 0.000 0.000 0.281) 0.281 10.795 ( -0.000 -0.000 -0.056) 0.056 11.156 ( 0.000 -0.000 0.142) 0.142 11.156 ( -0.000 -0.000 0.142) 0.142 15.331 ( 0.000 0.000 0.018) 0.018 15.331 ( -0.000 0.000 0.018) 0.018 16.797 ( 0.000 0.000 0.114) 0.114 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 8.183 0.000 9.132) 12.262 0.595 ( 22.465 0.000 4.461) 22.904 0.953 ( 42.146 0.000 2.429) 42.216 1.473 ( -1.525 0.000 -3.069) 3.427 1.661 ( 14.394 0.000 -1.124) 14.438 2.151 ( 7.502 0.000 1.011) 7.570 2.434 ( 4.504 0.000 -8.313) 9.455 2.780 ( 21.926 0.000 -11.661) 24.834 3.818 ( -13.831 0.000 4.693) 14.605 4.798 ( -1.554 0.000 -0.069) 1.556 5.111 ( 24.222 0.000 2.890) 24.394 7.062 ( -6.898 0.000 -0.834) 6.948 10.788 ( -0.560 0.000 -0.058) 0.563 11.226 ( 6.996 0.000 0.118) 6.997 12.777 ( 90.022 0.000 -53.153) 104.543 15.212 ( -16.936 0.000 2.605) 17.135 15.282 ( -5.035 0.000 0.017) 5.035 16.119 ( -38.388 0.000 21.333) 43.918 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 20.514 0.000 1.910) 20.602 0.951 ( 12.587 0.000 3.271) 13.005 1.429 ( -2.855 0.000 -2.729) 3.949 1.704 ( 32.757 0.000 0.345) 32.759 1.996 ( 18.261 0.000 0.771) 18.277 2.393 ( 16.960 0.000 0.428) 16.966 2.405 ( -2.405 0.000 -2.243) 3.289 3.283 ( 24.564 0.000 -11.384) 27.073 3.586 ( -8.908 0.000 2.145) 9.163 4.751 ( -3.144 0.000 -0.038) 3.144 5.671 ( 30.948 0.000 5.266) 31.393 6.910 ( -7.695 0.000 -0.784) 7.735 10.777 ( -0.352 0.000 0.013) 0.352 11.430 ( 13.557 0.000 0.057) 13.558 13.900 ( 18.556 0.000 -14.940) 23.823 14.681 ( -18.610 0.000 -3.163) 18.876 15.133 ( -9.946 0.000 0.013) 9.946 15.771 ( -4.132 0.000 5.922) 7.221 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 3.667 0.000 2.545) 4.464 1.153 ( 25.313 0.000 -0.821) 25.326 1.363 ( -3.779 0.000 -2.164) 4.354 2.230 ( 20.234 0.000 -1.459) 20.286 2.331 ( 11.837 0.000 1.014) 11.881 2.396 ( 5.267 0.000 0.481) 5.289 2.790 ( 22.064 0.000 0.098) 22.064 3.353 ( -8.328 0.000 1.214) 8.416 3.804 ( 20.271 0.000 -8.190) 21.863 4.673 ( -4.829 0.000 -0.002) 4.829 6.280 ( 29.685 0.000 5.484) 30.187 6.799 ( -2.392 0.000 -0.142) 2.397 10.783 ( 1.198 0.000 0.021) 1.198 11.755 ( 19.174 0.000 -0.016) 19.174 13.486 ( -37.595 0.000 7.064) 38.253 14.862 ( 17.891 0.000 -12.244) 21.680 14.891 ( -14.594 0.000 0.004) 14.594 15.738 ( -1.137 0.000 0.853) 1.421 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.011 0.000 1.707) 1.707 1.284 ( -4.061 0.000 -1.496) 4.328 1.666 ( 26.000 0.000 -1.734) 26.058 2.369 ( 1.658 0.000 -1.302) 2.108 2.567 ( 11.502 0.000 0.410) 11.509 2.625 ( 9.924 0.000 2.166) 10.158 3.225 ( -3.271 0.000 -0.090) 3.273 3.226 ( 21.375 0.000 0.005) 21.375 4.070 ( 5.322 0.000 -5.035) 7.326 4.559 ( -6.709 0.000 0.024) 6.709 6.806 ( 21.671 0.000 4.152) 22.065 6.855 ( 9.423 0.000 0.239) 9.426 10.836 ( 4.422 0.000 -0.117) 4.424 12.177 ( 23.325 0.000 -0.074) 23.325 12.750 ( -35.474 0.000 2.965) 35.598 14.560 ( -18.801 0.000 -0.016) 18.801 15.142 ( 10.462 0.000 -4.683) 11.462 15.698 ( -3.060 0.000 -0.219) 3.068 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -0.483 0.000 0.927) 1.045 1.208 ( -3.522 0.000 -0.863) 3.626 2.153 ( 22.346 0.000 -2.060) 22.440 2.412 ( 2.681 0.000 -0.477) 2.723 2.673 ( -0.329 0.000 2.113) 2.139 2.764 ( 4.504 0.000 0.210) 4.509 3.265 ( 7.122 0.000 -0.753) 7.161 3.619 ( 18.276 0.000 -0.009) 18.276 4.019 ( -9.331 0.000 -2.453) 9.648 4.406 ( -8.916 0.000 0.031) 8.916 7.067 ( 12.781 0.000 -0.436) 12.788 7.183 ( 13.668 0.000 3.221) 14.043 10.969 ( 9.352 0.000 -0.385) 9.360 12.107 ( -29.490 0.000 0.574) 29.496 12.664 ( 25.658 0.000 -0.102) 25.659 14.152 ( -22.335 0.000 -0.044) 22.335 15.300 ( 6.217 0.000 -1.471) 6.389 15.618 ( -4.870 0.000 -0.219) 4.875 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.608 0.000 0.273) 0.666 1.150 ( -2.219 0.000 -0.295) 2.238 2.461 ( 4.970 0.000 -0.690) 5.018 2.484 ( 4.524 0.000 -0.782) 4.591 2.669 ( 4.036 0.000 0.983) 4.154 2.780 ( -3.199 0.000 -0.314) 3.215 3.471 ( 13.149 0.000 -0.508) 13.158 3.761 ( -15.234 0.000 -0.983) 15.265 3.945 ( 14.762 0.000 0.002) 14.762 4.204 ( -11.582 0.000 0.020) 11.582 7.284 ( 7.887 0.000 0.204) 7.890 7.343 ( 2.435 0.000 1.613) 2.921 11.214 ( 15.646 0.000 -0.600) 15.658 11.591 ( -22.615 0.000 -0.423) 22.619 13.178 ( 26.113 0.000 -0.099) 26.113 13.684 ( -24.891 0.000 -0.075) 24.891 15.409 ( 5.249 0.000 -0.298) 5.257 15.514 ( -5.424 0.000 -0.066) 5.425 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 7.289 7.289 5.500) 11.684 0.831 ( 18.646 18.646 3.012) 26.541 1.221 ( 23.275 23.275 1.101) 32.934 1.590 ( 4.915 4.915 -3.490) 7.778 1.684 ( 7.836 7.836 0.550) 11.095 2.147 ( 3.507 3.507 0.840) 5.030 2.463 ( -1.148 -1.148 -3.682) 4.025 3.048 ( 22.645 22.645 -14.156) 35.014 3.694 ( -9.359 -9.359 3.375) 13.659 5.040 ( 11.001 11.001 0.358) 15.561 5.103 ( 9.658 9.658 4.374) 14.342 7.007 ( -5.009 -5.009 -0.956) 7.148 10.776 ( -0.831 -0.831 -0.260) 1.203 11.107 ( -2.592 -2.592 0.415) 3.690 13.531 ( 49.339 49.339 -40.813) 80.836 15.085 ( -19.203 -19.203 6.153) 27.845 15.126 ( -10.384 -10.384 -0.044) 14.685 15.939 ( -8.217 -8.217 13.390) 17.729 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 19.207 4.457 0.364) 19.721 1.151 ( 11.490 17.640 2.663) 21.220 1.580 ( -1.722 13.245 -2.436) 13.577 1.742 ( 26.825 4.267 -0.387) 27.165 1.989 ( 18.078 -0.381 1.217) 18.123 2.311 ( 10.784 -1.670 -0.103) 10.913 2.441 ( 2.201 -0.208 -1.798) 2.850 3.433 ( 2.052 2.164 -2.233) 3.726 3.598 ( 12.727 11.517 -6.388) 18.314 4.991 ( -4.948 21.907 1.527) 22.510 5.631 ( 30.957 -3.835 4.513) 31.519 6.892 ( -5.802 -1.613 -0.516) 6.044 10.763 ( -0.516 -1.339 -0.108) 1.440 11.187 ( 9.741 -17.228 0.160) 19.792 13.999 ( -15.181 -2.960 3.452) 15.847 14.802 ( 7.253 14.571 -14.555) 21.835 14.918 ( -10.401 -15.097 -1.235) 18.374 15.902 ( 1.732 10.061 3.416) 10.765 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 20.461 2.132 -1.769) 20.648 1.285 ( 3.579 15.981 2.450) 16.560 1.548 ( -0.026 15.054 -1.824) 15.164 2.226 ( 20.629 -0.472 -1.135) 20.666 2.317 ( 11.376 -1.135 0.976) 11.474 2.396 ( 5.520 0.385 0.381) 5.547 2.731 ( 21.658 -4.100 -0.728) 22.055 3.308 ( -7.278 -3.848 0.956) 8.288 3.972 ( 16.581 14.387 -6.920) 23.017 4.875 ( -6.838 18.638 0.944) 19.876 6.243 ( 29.919 -3.514 4.757) 30.498 6.819 ( -0.578 2.163 -0.065) 2.240 10.762 ( 0.757 -2.028 0.042) 2.165 11.460 ( 17.315 -24.552 -0.095) 30.044 13.375 ( -37.092 -11.418 6.544) 39.358 14.613 ( -16.668 -23.091 -0.071) 28.478 15.166 ( 17.030 25.879 -10.500) 32.711 15.938 ( 1.216 15.667 0.586) 15.725 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -0.007 14.009 0.847) 14.034 1.374 ( 0.086 8.906 -0.751) 8.938 1.750 ( 21.162 8.394 -1.845) 22.841 2.375 ( 1.642 0.602 -1.068) 2.049 2.554 ( 11.788 -1.235 0.298) 11.857 2.616 ( 9.739 -0.835 2.123) 10.003 3.180 ( 22.474 -3.457 -0.574) 22.745 3.206 ( -1.874 -1.426 -0.183) 2.362 4.170 ( 2.892 8.790 -3.966) 10.068 4.722 ( -8.604 15.183 0.442) 17.457 6.777 ( 23.399 -2.745 3.953) 23.889 6.897 ( 8.607 4.382 -0.107) 9.659 10.805 ( 3.900 -3.055 -0.059) 4.955 11.853 ( 22.066 -28.350 -0.140) 35.925 12.660 ( -34.390 -9.033 2.597) 35.651 14.244 ( -20.507 -26.904 -0.121) 33.829 15.430 ( 10.056 25.017 -4.072) 27.268 15.937 ( -1.447 19.223 -0.088) 19.278 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -0.633 14.173 0.593) 14.199 1.336 ( -2.557 12.100 -0.485) 12.377 2.187 ( 20.637 3.404 -2.064) 21.018 2.416 ( 2.573 0.471 -0.422) 2.650 2.668 ( 0.285 -0.480 2.075) 2.149 2.756 ( 4.751 -0.815 0.180) 4.824 3.265 ( 7.650 0.382 -0.680) 7.690 3.583 ( 17.166 -2.627 -0.510) 17.374 4.109 ( -7.264 7.988 -1.711) 10.931 4.534 ( -10.416 12.107 0.116) 15.971 7.103 ( 12.124 3.436 -0.235) 12.604 7.165 ( 14.066 -1.422 2.732) 14.399 10.928 ( 8.861 -4.084 -0.313) 9.762 12.034 ( -28.714 -7.255 0.481) 29.621 12.318 ( 24.715 -30.626 -0.097) 39.355 13.808 ( -23.475 -29.762 -0.110) 37.906 15.585 ( 6.284 24.807 -1.342) 25.626 15.884 ( -3.770 21.914 -0.100) 22.236 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 0.338 13.906 0.210) 13.911 1.292 ( -1.704 13.285 -0.131) 13.394 2.463 ( 4.315 0.240 -0.593) 4.362 2.484 ( 3.874 -0.017 -0.714) 3.940 2.680 ( 4.351 1.048 0.900) 4.565 2.780 ( -2.596 -0.040 -0.242) 2.608 3.473 ( 12.603 0.566 -0.466) 12.624 3.711 ( -7.957 -2.680 -0.767) 8.431 4.076 ( 9.005 10.623 -0.186) 13.927 4.310 ( -12.224 9.972 -0.041) 15.775 7.300 ( 6.768 1.650 0.231) 6.970 7.339 ( 3.317 -0.273 1.438) 3.625 11.164 ( 15.178 -5.028 -0.524) 15.998 11.532 ( -22.074 -6.003 -0.383) 22.879 12.819 ( 25.735 -31.749 -0.067) 40.869 13.325 ( -25.279 -31.468 -0.074) 40.364 15.696 ( 5.210 24.613 -0.305) 25.160 15.796 ( -4.899 23.737 -0.042) 24.237 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 15.199 15.199 -1.681) 21.560 1.516 ( 15.209 15.209 2.460) 21.649 1.848 ( 7.780 7.780 -3.329) 11.495 1.867 ( 10.924 10.924 -1.484) 15.520 2.040 ( 9.212 9.212 3.568) 13.507 2.387 ( 9.111 9.111 -0.258) 12.888 2.426 ( 0.068 0.068 -1.966) 1.968 3.341 ( -6.252 -6.252 1.072) 8.906 3.968 ( 19.045 19.045 -7.669) 28.005 5.429 ( 5.831 5.831 5.549) 9.940 5.616 ( 17.154 17.154 0.816) 24.274 6.865 ( -0.572 -0.572 -0.113) 0.816 10.733 ( -1.511 -1.511 -0.067) 2.138 10.951 ( -5.053 -5.053 0.336) 7.153 13.657 ( -27.314 -27.314 8.477) 39.547 14.516 ( -20.363 -20.363 -0.144) 28.798 15.291 ( 24.852 24.852 -14.126) 37.879 16.098 ( 9.103 9.103 1.207) 12.931 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 18.871 11.268 -2.442) 22.114 1.665 ( 1.955 20.533 2.052) 20.728 1.877 ( 0.600 17.009 -1.960) 17.132 2.205 ( 18.419 -1.592 -0.000) 18.487 2.300 ( 11.887 -0.286 1.382) 11.971 2.430 ( 3.460 2.981 -0.712) 4.622 2.699 ( 20.215 2.443 -0.933) 20.384 3.231 ( -4.463 -3.445 0.453) 5.656 4.265 ( 10.149 13.342 -4.659) 17.398 5.303 ( -10.064 21.185 2.833) 23.624 6.175 ( 29.945 -1.402 2.550) 30.086 6.894 ( 4.010 5.599 -0.012) 6.887 10.706 ( -0.900 -3.778 0.327) 3.897 10.992 ( 8.408 -19.392 -0.142) 21.136 13.044 ( -32.919 -21.490 4.510) 39.570 14.098 ( -22.222 -27.740 -0.152) 35.544 15.706 ( 16.879 26.089 -6.921) 31.835 16.248 ( 5.916 14.630 0.310) 15.784 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 7.671 12.937 -1.963) 15.168 1.669 ( -0.727 19.472 1.750) 19.564 1.975 ( 11.726 13.411 -1.878) 17.913 2.390 ( 1.950 0.629 -0.257) 2.065 2.522 ( 11.986 -1.819 -0.176) 12.125 2.598 ( 8.774 -0.892 1.907) 9.024 3.142 ( 23.076 0.675 -0.801) 23.100 3.191 ( 1.306 0.373 -0.313) 1.394 4.358 ( -0.354 9.129 -2.291) 9.419 5.081 ( -12.174 18.878 1.279) 22.499 6.720 ( 24.568 -1.985 2.474) 24.772 7.027 ( 9.069 8.569 -0.113) 12.478 10.716 ( 2.290 -6.120 0.173) 6.537 11.248 ( 16.772 -29.250 -0.165) 33.718 12.402 ( -31.330 -16.754 1.707) 35.569 13.635 ( -24.648 -33.173 -0.172) 41.328 15.967 ( 10.048 26.786 -2.925) 28.758 16.328 ( 2.258 19.027 0.076) 19.160 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 0.159 17.804 -0.655) 17.817 1.647 ( -1.429 18.558 0.836) 18.631 2.279 ( 15.458 5.548 -1.917) 16.535 2.429 ( 2.203 0.691 -0.327) 2.332 2.656 ( 2.076 -0.730 1.899) 2.906 2.734 ( 5.303 -1.352 0.081) 5.473 3.298 ( 9.054 3.347 -0.535) 9.668 3.552 ( 16.646 0.201 -0.676) 16.661 4.292 ( -4.387 9.769 -0.850) 10.742 4.827 ( -13.480 15.877 0.316) 20.830 7.123 ( 15.869 -0.852 1.760) 15.989 7.220 ( 9.434 6.977 -0.021) 11.734 10.809 ( 7.448 -7.990 -0.122) 10.924 11.632 ( 21.775 -35.449 -0.060) 41.603 11.826 ( -26.665 -13.638 0.298) 29.952 13.129 ( -26.322 -36.954 -0.130) 45.370 16.123 ( 6.209 27.190 -1.098) 27.911 16.340 ( -0.895 22.596 0.059) 22.614 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 0.167 18.822 -0.056) 18.823 1.621 ( -1.021 18.798 0.307) 18.829 2.468 ( 2.790 0.245 -0.362) 2.824 2.482 ( 2.501 -0.107 -0.527) 2.559 2.706 ( 4.579 1.422 0.660) 4.840 2.778 ( -1.091 -0.199 -0.104) 1.114 3.512 ( 11.675 3.840 -0.407) 12.297 3.694 ( -3.690 1.254 -0.583) 3.940 4.311 ( 8.440 12.420 -0.241) 15.018 4.554 ( -13.974 13.440 -0.121) 19.389 7.338 ( 5.839 1.223 0.912) 6.035 7.358 ( 3.604 3.622 0.385) 5.124 11.018 ( 13.849 -9.662 -0.333) 16.890 11.358 ( -20.559 -11.419 -0.270) 23.519 12.096 ( 24.889 -38.577 -0.001) 45.909 12.606 ( -26.455 -38.925 -0.043) 47.064 16.226 ( 4.398 26.786 -0.306) 27.146 16.300 ( -3.022 25.249 -0.004) 25.429 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 15.704 15.704 -2.520) 22.351 2.003 ( 9.863 9.863 1.601) 14.040 2.167 ( 7.854 7.854 -1.626) 11.225 2.196 ( 6.218 6.218 -0.308) 8.799 2.338 ( 5.237 5.237 1.925) 7.653 2.488 ( 3.161 3.161 -0.638) 4.516 2.873 ( 14.858 14.858 -0.446) 21.017 3.189 ( -0.352 -0.352 -0.023) 0.498 4.458 ( 5.892 5.892 -2.499) 8.698 5.527 ( -0.833 -0.833 3.649) 3.834 6.322 ( 17.840 17.840 0.468) 25.233 7.038 ( 8.701 8.701 -0.046) 12.304 10.601 ( -5.878 -5.878 0.987) 8.371 10.774 ( -3.010 -3.010 -0.686) 4.312 12.557 ( -26.884 -26.884 2.272) 38.088 13.540 ( -28.596 -28.596 -0.149) 40.441 16.147 ( 18.266 18.266 -3.787) 26.109 16.498 ( 10.566 10.566 0.207) 14.944 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 11.027 14.054 -1.913) 17.966 2.050 ( -1.130 18.011 1.594) 18.117 2.235 ( 5.373 11.897 -1.926) 13.195 2.391 ( 4.582 -0.499 1.065) 4.730 2.489 ( 10.228 -1.348 -0.841) 10.351 2.587 ( 6.069 -0.117 1.347) 6.218 3.235 ( 19.175 8.733 -0.264) 21.072 3.239 ( 6.941 5.153 -0.376) 8.653 4.505 ( -0.568 5.496 -1.046) 5.623 5.371 ( -12.178 8.426 1.836) 14.922 6.752 ( 22.450 6.464 0.655) 23.371 7.220 ( 9.251 10.458 0.028) 13.963 10.542 ( 0.286 -11.742 0.538) 11.758 10.810 ( 6.127 -13.420 -0.313) 14.756 12.016 ( -27.168 -21.802 0.839) 34.844 12.970 ( -29.090 -33.662 -0.123) 44.490 16.434 ( 11.249 20.064 -1.870) 23.078 16.663 ( 6.116 14.577 0.196) 15.810 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 2.531 16.402 -0.850) 16.618 2.021 ( -1.558 18.210 1.059) 18.307 2.389 ( 8.038 5.174 -1.310) 9.649 2.440 ( 1.805 0.489 -0.235) 1.885 2.640 ( 4.613 -0.858 1.414) 4.901 2.705 ( 5.725 -1.492 -0.126) 5.918 3.412 ( 10.977 8.359 -0.421) 13.804 3.610 ( 15.703 5.900 -0.261) 16.776 4.473 ( -1.141 8.205 -0.359) 8.291 5.098 ( -14.938 10.248 0.463) 18.121 7.144 ( 16.470 3.610 0.674) 16.875 7.382 ( 6.545 8.912 0.184) 11.059 10.606 ( 6.134 -12.885 0.062) 14.271 11.014 ( 14.496 -25.193 0.026) 29.065 11.509 ( -23.802 -18.153 0.157) 29.935 12.397 ( -28.746 -36.541 -0.072) 46.493 16.607 ( 6.606 21.264 -0.847) 22.283 16.743 ( 2.135 17.824 0.159) 17.952 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 0.800 17.772 -0.106) 17.790 1.994 ( -1.085 18.174 0.468) 18.212 2.471 ( 1.437 0.033 -0.135) 1.443 2.481 ( 1.094 0.034 -0.197) 1.112 2.728 ( 4.225 0.701 0.314) 4.294 2.771 ( 0.503 -0.568 -0.082) 0.763 3.635 ( 10.568 8.664 -0.337) 13.669 3.768 ( -0.757 6.377 -0.327) 6.430 4.541 ( 9.264 10.386 -0.215) 13.919 4.797 ( -15.058 10.391 -0.146) 18.296 7.386 ( 7.870 3.964 0.519) 8.827 7.456 ( 0.513 6.094 0.344) 6.125 10.787 ( 12.205 -13.660 -0.137) 18.319 11.089 ( -18.413 -15.474 -0.108) 24.052 11.373 ( 21.470 -33.307 0.104) 39.628 11.849 ( -26.349 -36.747 0.026) 45.217 16.706 ( 3.619 21.342 -0.294) 21.648 16.752 ( -1.022 20.152 0.013) 20.178 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 11.014 11.014 -1.576) 15.655 2.332 ( 6.954 6.954 1.159) 9.902 2.367 ( 2.591 2.591 1.025) 3.805 2.446 ( 6.197 6.197 -0.984) 8.819 2.482 ( 2.722 2.722 -0.637) 3.902 2.600 ( 1.884 1.884 0.648) 2.743 3.390 ( 10.265 10.265 -0.417) 14.522 3.483 ( 15.163 15.163 0.176) 21.445 4.577 ( 2.087 2.087 -0.355) 2.973 5.390 ( -5.583 -5.583 1.277) 7.999 6.976 ( 14.802 14.802 -0.111) 20.933 7.416 ( 8.847 8.847 0.248) 12.514 10.341 ( -6.242 -6.242 0.268) 8.831 10.664 ( -3.261 -3.261 0.035) 4.611 11.567 ( -23.065 -23.065 0.346) 32.621 12.317 ( -32.239 -32.239 -0.068) 45.592 16.758 ( 12.952 12.952 -1.123) 18.351 16.900 ( 9.449 9.449 0.238) 13.365 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 4.396 11.707 -0.929) 12.539 2.332 ( -1.134 12.051 1.076) 12.152 2.453 ( 1.967 1.797 -0.004) 2.664 2.482 ( 1.232 4.441 0.006) 4.608 2.625 ( 6.857 -0.401 0.448) 6.883 2.679 ( 5.527 -0.938 -0.497) 5.628 3.622 ( 12.428 12.469 -0.359) 17.608 3.783 ( 13.495 11.134 0.116) 17.495 4.608 ( 2.021 5.486 -0.080) 5.847 5.204 ( -12.141 0.464 0.344) 12.155 7.272 ( 13.921 8.941 -0.053) 16.545 7.552 ( 4.595 7.850 0.396) 9.104 10.325 ( 4.371 -13.338 -0.035) 14.036 10.663 ( 3.422 -11.796 0.320) 12.286 11.130 ( -20.610 -19.515 0.176) 28.384 11.707 ( -29.270 -32.986 -0.021) 44.100 16.957 ( 7.439 14.246 -0.631) 16.084 17.038 ( 4.661 12.063 0.170) 12.933 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 1.494 12.752 -0.201) 12.841 2.310 ( -1.074 12.857 0.444) 12.910 2.477 ( 0.899 1.247 0.060) 1.539 2.491 ( -0.323 1.437 0.417) 1.531 2.734 ( 3.727 0.019 -0.071) 3.728 2.757 ( 1.567 -0.726 -0.245) 1.744 3.846 ( 9.305 12.290 -0.248) 15.417 3.940 ( 1.182 10.657 -0.111) 10.723 4.708 ( 9.011 6.408 -0.084) 11.057 4.943 ( -13.536 4.203 -0.103) 14.174 7.494 ( 8.127 6.662 0.171) 10.510 7.587 ( -1.314 6.723 0.359) 6.860 10.490 ( 11.641 -15.636 -0.093) 19.493 10.766 ( -16.203 -16.665 0.069) 23.244 10.820 ( 13.057 -22.286 0.327) 25.831 11.182 ( -23.158 -30.305 0.109) 38.141 17.061 ( 3.258 14.589 -0.278) 14.951 17.088 ( 0.516 13.830 -0.009) 13.840 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 3.850 3.850 -0.814) 5.506 2.426 ( 0.720 0.720 0.206) 1.038 2.553 ( 4.214 4.214 1.153) 6.069 2.562 ( 2.254 2.254 1.745) 3.635 2.651 ( 4.071 4.071 -0.928) 5.831 2.687 ( 2.513 2.513 -1.040) 3.702 3.879 ( 12.861 12.861 -0.280) 18.191 4.016 ( 11.271 11.271 0.105) 15.940 4.696 ( 3.882 3.882 0.112) 5.491 5.135 ( -6.714 -6.714 0.091) 9.495 7.466 ( 9.797 9.797 -0.171) 13.856 7.674 ( 4.101 4.101 0.449) 5.816 10.159 ( -2.588 -2.588 -0.142) 3.663 10.500 ( -4.945 -4.945 0.534) 7.014 10.764 ( -17.010 -17.010 0.305) 24.058 11.107 ( -27.290 -27.290 -0.018) 38.594 17.176 ( 8.165 8.165 -0.442) 11.556 17.221 ( 6.558 6.558 0.087) 9.274 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 0.808 1.871 -0.236) 2.051 2.432 ( 0.015 1.092 0.031) 1.092 2.577 ( 0.239 6.755 0.976) 6.829 2.581 ( -0.062 6.875 0.825) 6.925 2.737 ( 3.026 0.525 -0.530) 3.117 2.748 ( 1.926 0.032 -0.595) 2.016 4.097 ( 8.253 12.365 -0.196) 14.867 4.165 ( 2.271 11.146 -0.103) 11.376 4.795 ( 6.979 2.606 0.167) 7.452 4.967 ( -9.547 -1.475 0.042) 9.661 7.630 ( 6.335 6.585 0.042) 9.137 7.705 ( -1.085 4.785 0.307) 4.916 10.226 ( 8.915 -9.540 -0.084) 13.057 10.465 ( -13.755 -12.897 0.254) 18.858 10.477 ( 3.112 -13.106 0.506) 13.480 10.661 ( -16.549 -22.344 0.133) 27.805 17.286 ( 3.091 8.343 -0.255) 8.901 17.301 ( 1.601 7.802 -0.068) 7.965 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 0.174 0.174 0.035) 0.248 2.439 ( 0.051 0.051 0.025) 0.076 2.661 ( 1.668 1.668 1.099) 2.602 2.664 ( 1.395 1.395 1.038) 2.229 2.761 ( 1.429 1.429 -0.834) 2.187 2.764 ( 1.108 1.108 -0.859) 1.787 4.299 ( 7.007 7.007 -0.252) 9.913 4.331 ( 4.225 4.225 -0.269) 5.981 4.834 ( 2.273 2.273 0.418) 3.242 4.904 ( -4.258 -4.258 0.302) 6.029 7.734 ( 3.577 3.577 0.083) 5.059 7.762 ( 0.828 0.828 0.198) 1.188 10.149 ( 2.008 2.008 0.032) 2.840 10.282 ( -6.606 -6.606 0.518) 9.357 10.296 ( -4.918 -4.918 0.480) 6.971 10.312 ( -11.168 -11.168 -0.016) 15.794 17.395 ( 2.837 2.837 -0.211) 4.018 17.400 ( 2.354 2.354 -0.144) 3.332 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 0.000 4.217) 4.217 0.398 ( -0.000 -0.000 4.217) 4.217 0.584 ( 0.000 0.000 5.956) 5.956 1.422 ( 0.000 0.000 -2.076) 2.076 1.422 ( -0.000 0.000 -2.076) 2.076 2.106 ( 0.000 0.000 0.703) 0.703 2.106 ( 0.000 0.000 0.703) 0.703 2.585 ( 0.000 0.000 -2.182) 2.182 4.061 ( 0.000 0.000 0.326) 0.326 4.811 ( 0.000 0.000 -0.050) 0.050 4.811 ( 0.000 0.000 -0.050) 0.050 7.158 ( 0.000 0.000 0.173) 0.173 10.793 ( 0.000 0.000 -0.035) 0.035 11.159 ( -0.000 -0.000 0.088) 0.088 11.159 ( -0.000 0.000 0.088) 0.088 15.332 ( 0.000 0.000 0.011) 0.011 15.332 ( -0.000 0.000 0.011) 0.011 16.799 ( 0.000 0.000 0.070) 0.070 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 1.303 0.000 4.577) 4.759 0.686 ( 20.534 0.000 2.886) 20.736 1.001 ( 39.425 0.000 1.387) 39.449 1.407 ( -1.505 0.000 -2.145) 2.620 1.628 ( 17.513 0.000 -1.256) 17.558 2.171 ( 7.014 0.000 0.566) 7.037 2.306 ( 10.490 0.000 -2.761) 10.847 2.638 ( 11.278 0.000 -2.996) 11.669 3.872 ( -13.590 0.000 0.996) 13.626 4.796 ( -1.530 0.000 -0.042) 1.531 5.151 ( 27.874 0.000 0.869) 27.887 7.053 ( -8.054 0.000 -0.097) 8.054 10.786 ( -0.517 0.000 -0.070) 0.521 11.228 ( 6.949 0.000 0.073) 6.950 12.178 ( 80.881 0.000 -10.344) 81.540 15.236 ( -12.923 0.000 0.372) 12.928 15.282 ( -5.036 0.000 0.010) 5.036 16.341 ( -36.039 0.000 3.498) 36.208 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 16.011 0.000 1.123) 16.051 1.025 ( 12.220 0.000 2.669) 12.508 1.365 ( -2.698 0.000 -2.348) 3.576 1.710 ( 30.928 0.000 0.139) 30.928 2.012 ( 19.985 0.000 0.579) 19.994 2.361 ( -0.357 0.000 -1.295) 1.343 2.402 ( 16.460 0.000 0.255) 16.462 3.088 ( 28.552 0.000 -5.218) 29.025 3.615 ( -12.154 0.000 0.651) 12.171 4.751 ( -3.107 0.000 -0.023) 3.107 5.764 ( 32.419 0.000 2.497) 32.515 6.897 ( -7.208 0.000 -0.356) 7.216 10.777 ( -0.292 0.000 -0.035) 0.295 11.431 ( 13.484 0.000 0.035) 13.484 13.641 ( 59.072 0.000 -6.762) 59.458 14.651 ( -43.136 0.000 -0.342) 43.137 15.134 ( -9.952 0.000 0.008) 9.952 15.851 ( -10.848 0.000 1.606) 10.967 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 23.815 0.000 -0.542) 23.821 1.167 ( 3.010 0.000 2.835) 4.135 1.305 ( -3.284 0.000 -2.604) 4.191 2.197 ( 17.130 0.000 -1.063) 17.163 2.366 ( 9.310 0.000 1.751) 9.473 2.397 ( 11.883 0.000 -0.534) 11.895 2.792 ( 21.886 0.000 0.060) 21.887 3.382 ( -9.834 0.000 1.145) 9.900 3.641 ( 23.666 0.000 -5.053) 24.199 4.673 ( -4.795 0.000 -0.001) 4.795 6.383 ( 29.451 0.000 2.947) 29.598 6.796 ( -2.069 0.000 -0.091) 2.071 10.783 ( 1.145 0.000 -0.027) 1.145 11.755 ( 19.103 0.000 -0.010) 19.103 13.654 ( -44.910 0.000 6.275) 45.346 14.601 ( 30.594 0.000 -8.833) 31.844 14.891 ( -14.608 0.000 0.002) 14.608 15.748 ( -2.729 0.000 0.122) 2.731 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -1.052 0.000 2.536) 2.745 1.240 ( -3.168 0.000 -2.407) 3.979 1.631 ( 25.556 0.000 -1.039) 25.577 2.343 ( 2.896 0.000 -0.785) 3.000 2.583 ( 11.636 0.000 0.628) 11.653 2.661 ( 9.806 0.000 0.962) 9.853 3.223 ( -4.775 0.000 -0.061) 4.775 3.226 ( 21.336 0.000 0.003) 21.336 3.971 ( 8.318 0.000 -2.932) 8.820 4.560 ( -6.692 0.000 0.015) 6.692 6.846 ( 7.599 0.000 0.097) 7.600 6.900 ( 22.075 0.000 2.400) 22.205 10.833 ( 4.211 0.000 -0.101) 4.212 12.176 ( 23.280 0.000 -0.046) 23.280 12.813 ( -39.145 0.000 1.984) 39.196 14.560 ( -18.826 0.000 -0.010) 18.826 15.046 ( 15.587 0.000 -2.943) 15.863 15.693 ( -3.264 0.000 -0.190) 3.270 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -1.533 0.000 1.438) 2.102 1.183 ( -2.594 0.000 -1.399) 2.947 2.114 ( 22.356 0.000 -1.106) 22.383 2.401 ( 3.165 0.000 -0.358) 3.185 2.723 ( -0.420 0.000 2.070) 2.112 2.760 ( 3.548 0.000 -0.726) 3.622 3.250 ( 7.346 0.000 -0.466) 7.361 3.619 ( 18.279 0.000 -0.006) 18.279 3.970 ( -7.337 0.000 -1.460) 7.481 4.406 ( -8.919 0.000 0.019) 8.919 7.061 ( 12.863 0.000 -0.113) 12.864 7.243 ( 12.226 0.000 1.771) 12.354 10.961 ( 9.071 0.000 -0.251) 9.074 12.118 ( -31.135 0.000 0.371) 31.137 12.662 ( 25.647 0.000 -0.063) 25.647 14.152 ( -22.367 0.000 -0.027) 22.367 15.270 ( 8.188 0.000 -0.910) 8.239 15.614 ( -4.677 0.000 -0.136) 4.679 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -0.250 0.000 0.413) 0.483 1.142 ( -1.406 0.000 -0.426) 1.469 2.448 ( 8.404 0.000 -0.344) 8.411 2.468 ( 3.431 0.000 -0.504) 3.468 2.690 ( 1.190 0.000 0.687) 1.374 2.772 ( -3.114 0.000 -0.349) 3.134 3.461 ( 13.141 0.000 -0.301) 13.145 3.741 ( -14.265 0.000 -0.598) 14.278 3.945 ( 14.779 0.000 0.001) 14.779 4.205 ( -11.599 0.000 0.012) 11.599 7.290 ( 8.888 0.000 0.197) 8.890 7.374 ( 0.944 0.000 0.913) 1.313 11.202 ( 15.564 0.000 -0.373) 15.569 11.583 ( -23.138 0.000 -0.260) 23.140 13.176 ( 26.129 0.000 -0.061) 26.129 13.683 ( -24.922 0.000 -0.046) 24.922 15.403 ( 5.851 0.000 -0.184) 5.854 15.513 ( -5.383 0.000 -0.041) 5.383 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 1.937 1.937 2.988) 4.054 0.896 ( 17.780 17.780 2.150) 25.237 1.244 ( 21.116 21.116 0.695) 29.871 1.516 ( 4.586 4.586 -2.392) 6.913 1.690 ( 10.447 10.447 0.126) 14.775 2.162 ( 3.078 3.078 0.430) 4.374 2.393 ( 1.504 1.504 -2.011) 2.928 2.843 ( 21.596 21.596 -4.628) 30.889 3.734 ( -10.653 -10.653 0.760) 15.085 5.048 ( 11.354 11.354 0.228) 16.058 5.170 ( 11.768 11.768 1.553) 16.715 6.994 ( -5.185 -5.185 -0.268) 7.337 10.769 ( -1.018 -1.018 -0.262) 1.463 11.117 ( -2.349 -2.349 0.351) 3.340 12.991 ( 61.979 61.979 -11.064) 88.348 15.125 ( -10.438 -10.438 -0.027) 14.762 15.147 ( -18.058 -18.058 1.046) 25.560 16.105 ( -15.713 -15.713 3.080) 22.434 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 15.798 2.018 0.222) 15.928 1.213 ( 11.465 16.989 2.187) 20.612 1.523 ( -1.391 13.338 -2.033) 13.564 1.730 ( 26.179 2.823 -0.433) 26.334 2.018 ( 18.965 1.034 1.024) 19.020 2.308 ( 8.876 -1.209 -0.163) 8.959 2.405 ( 4.234 -0.888 -1.107) 4.466 3.349 ( 25.619 21.041 -3.395) 33.325 3.528 ( -8.754 -6.164 -0.777) 10.734 5.016 ( -5.227 24.026 0.632) 24.597 5.713 ( 31.987 -4.981 2.282) 32.453 6.883 ( -5.309 -1.237 -0.251) 5.457 10.759 ( -0.209 -1.650 -0.183) 1.674 11.192 ( 9.300 -16.637 0.208) 19.061 14.090 ( 33.412 29.650 3.920) 44.842 14.513 ( -28.305 -8.300 -9.081) 30.863 14.910 ( -13.048 -18.864 -0.106) 22.937 15.947 ( -1.727 7.941 0.878) 8.174 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 19.658 0.991 -0.960) 19.706 1.340 ( 2.622 15.592 1.994) 15.936 1.503 ( 0.773 15.433 -1.757) 15.552 2.197 ( 18.444 0.071 -0.982) 18.470 2.356 ( 8.394 -0.846 1.967) 8.663 2.393 ( 11.577 -0.184 -0.750) 11.603 2.715 ( 21.758 -5.049 -0.548) 22.343 3.329 ( -8.479 -4.491 0.704) 9.621 3.840 ( 19.738 16.708 -3.860) 26.147 4.891 ( -7.327 20.068 0.437) 21.368 6.333 ( 29.753 -4.811 2.603) 30.252 6.817 ( -0.421 2.278 -0.039) 2.317 10.762 ( 0.811 -1.996 -0.037) 2.155 11.459 ( 17.149 -24.458 -0.008) 29.871 13.519 ( -43.415 -13.579 4.912) 45.754 14.612 ( -16.828 -23.214 0.038) 28.672 14.947 ( 27.272 29.576 -7.030) 40.840 15.945 ( 0.264 15.474 0.094) 15.476 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 0.901 9.753 0.611) 9.814 1.358 ( -0.825 12.950 -0.533) 12.987 1.713 ( 20.891 8.268 -1.105) 22.494 2.353 ( 2.680 0.973 -0.698) 2.935 2.569 ( 11.993 -1.389 0.608) 12.088 2.651 ( 9.594 -0.962 0.918) 9.686 3.168 ( 22.730 -4.192 -0.406) 23.117 3.202 ( -3.132 -1.573 -0.121) 3.507 4.094 ( 5.427 10.549 -2.204) 12.066 4.730 ( -8.977 15.845 0.204) 18.212 6.856 ( 21.963 -3.503 2.490) 22.380 6.893 ( 8.820 4.137 -0.273) 9.746 10.803 ( 3.714 -2.929 -0.067) 4.730 11.850 ( 22.067 -28.369 -0.065) 35.941 12.714 ( -37.573 -9.823 1.685) 38.873 14.242 ( -20.536 -27.022 -0.073) 33.939 15.347 ( 14.338 26.099 -2.539) 29.886 15.934 ( -1.579 19.426 -0.091) 19.490 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -1.142 12.903 0.608) 12.967 1.323 ( -2.077 13.453 -0.541) 13.623 2.149 ( 20.779 3.446 -1.096) 21.091 2.407 ( 2.981 0.561 -0.328) 3.051 2.716 ( 0.152 -0.641 1.974) 2.081 2.751 ( 3.951 -0.818 -0.680) 4.092 3.252 ( 7.868 0.517 -0.418) 7.896 3.572 ( 17.030 -3.182 -0.351) 17.328 4.076 ( -5.401 9.036 -0.964) 10.571 4.536 ( -10.627 12.244 0.049) 16.212 7.101 ( 11.987 3.951 -0.022) 12.621 7.217 ( 13.046 -2.483 1.518) 13.367 10.922 ( 8.591 -3.938 -0.205) 9.453 12.044 ( -30.164 -7.425 0.316) 31.066 12.316 ( 24.773 -30.605 -0.067) 39.375 13.806 ( -23.439 -29.831 -0.067) 37.938 15.558 ( 7.982 25.027 -0.829) 26.282 15.882 ( -3.668 22.090 -0.062) 22.392 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -0.115 13.624 0.200) 13.626 1.289 ( -1.270 13.740 -0.151) 13.800 2.452 ( 7.226 0.418 -0.287) 7.244 2.469 ( 3.122 0.104 -0.472) 3.160 2.699 ( 1.761 0.873 0.628) 2.064 2.773 ( -2.464 0.128 -0.279) 2.483 3.464 ( 12.596 0.626 -0.278) 12.615 3.696 ( -7.594 -2.488 -0.473) 8.005 4.072 ( 9.470 10.497 -0.107) 14.138 4.309 ( -12.310 9.870 -0.029) 15.778 7.306 ( 7.599 1.721 0.213) 7.794 7.366 ( 2.060 -0.628 0.809) 2.301 11.154 ( 15.087 -4.879 -0.326) 15.860 11.524 ( -22.522 -5.924 -0.237) 23.289 12.818 ( 25.752 -31.692 -0.041) 40.835 13.323 ( -25.251 -31.455 -0.045) 40.337 15.690 ( 5.776 24.604 -0.188) 25.273 15.795 ( -4.941 23.776 -0.026) 24.284 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 13.760 13.760 -1.069) 19.489 1.581 ( 15.594 15.594 2.827) 22.234 1.766 ( 7.847 7.847 -3.372) 11.599 1.844 ( 10.881 10.881 -0.528) 15.397 2.108 ( 9.917 9.917 2.077) 14.178 2.382 ( 8.612 8.612 -0.159) 12.180 2.383 ( -0.126 -0.126 -1.495) 1.505 3.366 ( -7.135 -7.135 0.878) 10.128 3.825 ( 22.105 22.105 -4.128) 31.533 5.529 ( 5.611 5.611 2.721) 8.389 5.632 ( 17.185 17.185 0.509) 24.309 6.862 ( -0.305 -0.305 -0.064) 0.436 10.727 ( -1.138 -1.138 -0.301) 1.637 10.962 ( -5.383 -5.383 0.457) 7.626 13.853 ( -33.364 -33.364 7.109) 47.716 14.513 ( -20.398 -20.398 -0.089) 28.847 14.994 ( 34.955 34.955 -9.871) 50.410 16.113 ( 8.153 8.153 0.282) 11.533 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 18.791 10.819 -1.470) 21.733 1.715 ( 1.065 20.722 2.068) 20.852 1.829 ( 1.724 16.271 -1.967) 16.480 2.195 ( 19.432 -0.686 -0.526) 19.452 2.348 ( 6.577 0.540 2.561) 7.078 2.404 ( 8.644 1.604 -1.736) 8.961 2.680 ( 20.099 2.998 -0.596) 20.330 3.240 ( -5.234 -3.963 0.292) 6.571 4.178 ( 12.759 15.586 -2.436) 20.289 5.354 ( -11.698 23.190 1.375) 26.010 6.225 ( 30.380 -4.137 1.528) 30.699 6.893 ( 3.948 5.579 -0.007) 6.835 10.710 ( -0.663 -3.196 0.054) 3.264 10.991 ( 8.013 -19.730 0.054) 21.295 13.138 ( -36.964 -24.193 2.988) 44.278 14.095 ( -22.250 -27.800 -0.091) 35.607 15.566 ( 22.667 29.907 -4.320) 37.774 16.252 ( 5.613 14.548 0.072) 15.593 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 9.134 12.485 -0.991) 15.502 1.701 ( -1.782 19.713 0.955) 19.817 1.938 ( 11.672 13.413 -1.147) 17.817 2.379 ( 1.806 1.524 -0.433) 2.402 2.530 ( 12.919 -2.392 0.472) 13.147 2.628 ( 8.662 -1.226 0.777) 8.783 3.125 ( 23.338 1.010 -0.517) 23.366 3.184 ( 0.590 0.263 -0.200) 0.676 4.315 ( 1.403 10.587 -1.224) 10.750 5.105 ( -13.316 19.726 0.651) 23.808 6.770 ( 24.162 -3.851 1.521) 24.514 7.024 ( 8.943 8.691 -0.104) 12.470 10.719 ( 2.048 -5.746 0.074) 6.101 11.245 ( 16.826 -29.357 -0.071) 33.838 12.437 ( -33.431 -17.771 1.079) 37.877 13.631 ( -24.643 -33.161 -0.105) 41.315 15.908 ( 12.773 27.983 -1.808) 30.813 16.329 ( 2.224 19.190 0.029) 19.318 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 0.943 17.152 -0.283) 17.181 1.661 ( -2.055 19.268 0.400) 19.382 2.244 ( 15.925 5.870 -1.000) 17.002 2.421 ( 2.425 0.789 -0.267) 2.564 2.699 ( 1.820 -1.102 1.733) 2.744 2.729 ( 4.812 -1.440 -0.622) 5.062 3.287 ( 9.211 3.492 -0.329) 9.856 3.539 ( 16.682 0.439 -0.425) 16.693 4.275 ( -3.397 10.402 -0.471) 10.953 4.833 ( -14.131 16.092 0.152) 21.416 7.161 ( 15.065 -2.021 1.251) 15.252 7.217 ( 9.640 7.250 -0.191) 12.064 10.807 ( 7.169 -7.753 -0.082) 10.560 11.631 ( 21.879 -35.410 -0.026) 41.624 11.832 ( -27.617 -13.825 0.176) 30.884 13.127 ( -26.242 -36.923 -0.077) 45.299 16.101 ( 7.413 27.454 -0.678) 28.445 16.341 ( -0.898 22.735 0.036) 22.753 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.517 18.659 -0.009) 18.666 1.626 ( -1.353 19.118 0.165) 19.166 2.462 ( 4.373 0.540 -0.120) 4.408 2.471 ( 2.477 0.082 -0.410) 2.512 2.720 ( 2.765 1.103 0.464) 3.013 2.775 ( -0.880 -0.051 -0.141) 0.893 3.504 ( 11.669 3.893 -0.248) 12.304 3.682 ( -3.425 1.480 -0.355) 3.748 4.306 ( 8.595 12.403 -0.146) 15.091 4.551 ( -14.183 13.381 -0.084) 19.499 7.358 ( 4.972 1.731 0.699) 5.311 7.364 ( 4.227 2.675 0.098) 5.004 11.011 ( 13.739 -9.439 -0.207) 16.670 11.353 ( -20.835 -11.275 -0.169) 23.691 12.096 ( 24.897 -38.499 -0.001) 45.848 12.605 ( -26.376 -38.871 -0.024) 46.975 16.220 ( 4.900 26.793 -0.189) 27.238 16.300 ( -3.176 25.281 -0.003) 25.480 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 15.987 15.987 -1.517) 22.659 2.047 ( 8.914 8.914 2.136) 12.786 2.123 ( 9.023 9.023 -2.154) 12.941 2.190 ( 7.069 7.069 -0.147) 9.997 2.378 ( 1.782 1.782 1.344) 2.856 2.471 ( 6.061 6.061 -0.677) 8.599 2.864 ( 15.174 15.174 -0.275) 21.461 3.189 ( -0.833 -0.833 -0.010) 1.178 4.411 ( 7.628 7.628 -1.300) 10.866 5.597 ( -1.940 -1.940 2.021) 3.408 6.332 ( 17.514 17.514 0.290) 24.770 7.037 ( 8.699 8.699 -0.027) 12.302 10.620 ( -5.827 -5.827 0.558) 8.259 10.761 ( -3.061 -3.061 -0.375) 4.345 12.604 ( -28.874 -28.874 1.444) 40.860 13.537 ( -28.568 -28.568 -0.092) 40.402 16.070 ( 20.834 20.834 -2.335) 29.557 16.502 ( 10.577 10.577 0.092) 14.958 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 12.108 14.201 -1.086) 18.693 2.086 ( -2.164 18.296 1.268) 18.467 2.196 ( 6.272 11.791 -1.314) 13.420 2.402 ( 1.672 0.582 0.100) 1.773 2.482 ( 13.182 -2.208 0.017) 13.365 2.609 ( 5.948 -0.542 0.587) 6.002 3.230 ( 14.261 7.697 -0.138) 16.206 3.231 ( 11.746 6.775 -0.259) 13.563 4.485 ( 0.395 6.401 -0.558) 6.437 5.407 ( -13.883 8.566 1.040) 16.346 6.766 ( 22.636 4.964 0.417) 23.177 7.221 ( 9.383 10.670 0.013) 14.209 10.553 ( -0.291 -11.670 0.325) 11.678 10.803 ( 6.577 -13.337 -0.187) 14.872 12.033 ( -28.203 -22.529 0.524) 36.100 12.968 ( -29.059 -33.595 -0.075) 44.419 16.397 ( 12.663 20.991 -1.154) 24.542 16.666 ( 6.122 14.674 0.115) 15.900 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 3.444 16.346 -0.402) 16.710 2.040 ( -2.193 18.302 0.552) 18.441 2.364 ( 8.997 6.000 -0.697) 10.837 2.435 ( 1.787 0.613 -0.196) 1.899 2.673 ( 4.155 -1.511 1.410) 4.641 2.697 ( 5.427 -1.754 -0.696) 5.746 3.403 ( 11.068 8.438 -0.261) 13.921 3.605 ( 15.600 6.412 -0.154) 16.867 4.466 ( -0.780 8.549 -0.203) 8.587 5.107 ( -15.907 10.306 0.256) 18.956 7.158 ( 16.362 2.545 0.429) 16.565 7.385 ( 6.708 9.196 0.104) 11.383 10.608 ( 5.789 -12.816 0.038) 14.063 11.015 ( 14.702 -25.016 0.017) 29.016 11.512 ( -24.241 -18.220 0.094) 30.325 12.395 ( -28.664 -36.471 -0.041) 46.387 16.590 ( 7.356 21.506 -0.523) 22.735 16.746 ( 2.053 17.884 0.097) 18.002 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 1.332 17.777 -0.020) 17.827 2.003 ( -1.574 18.219 0.241) 18.289 2.469 ( 1.597 0.103 -0.020) 1.600 2.476 ( 1.752 0.593 -0.185) 1.859 2.735 ( 3.282 0.314 0.239) 3.306 2.768 ( 0.749 -0.634 -0.093) 0.986 3.628 ( 10.623 8.749 -0.209) 13.764 3.762 ( -0.761 6.651 -0.196) 6.697 4.537 ( 9.230 10.458 -0.133) 13.949 4.794 ( -15.329 10.401 -0.099) 18.525 7.397 ( 7.678 3.504 0.327) 8.446 7.463 ( 0.691 6.143 0.207) 6.186 10.784 ( 12.125 -13.520 -0.088) 18.161 11.087 ( -18.550 -15.298 -0.071) 24.045 11.375 ( 21.448 -33.146 0.067) 39.480 11.849 ( -26.239 -36.659 0.021) 45.082 16.700 ( 4.036 21.357 -0.181) 21.736 16.753 ( -1.244 20.151 0.008) 20.190 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 11.553 11.553 -0.878) 16.362 2.363 ( 7.008 7.008 1.376) 10.005 2.385 ( 2.139 2.139 0.482) 3.063 2.419 ( 6.192 6.192 -1.268) 8.849 2.471 ( 4.004 4.004 -0.263) 5.668 2.612 ( 0.931 0.931 0.318) 1.355 3.382 ( 10.285 10.285 -0.260) 14.548 3.486 ( 15.330 15.330 0.108) 21.680 4.570 ( 2.517 2.517 -0.191) 3.564 5.415 ( -6.553 -6.553 0.764) 9.298 6.974 ( 14.610 14.610 -0.069) 20.662 7.421 ( 9.065 9.065 0.153) 12.821 10.346 ( -6.609 -6.609 0.166) 9.348 10.665 ( -2.875 -2.875 0.022) 4.066 11.574 ( -23.368 -23.368 0.216) 33.049 12.316 ( -32.196 -32.196 -0.042) 45.532 16.736 ( 13.564 13.564 -0.694) 19.194 16.904 ( 9.441 9.441 0.145) 13.352 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 5.152 11.601 -0.454) 12.701 2.352 ( -1.823 11.598 0.591) 11.755 2.455 ( 1.358 2.843 0.112) 3.153 2.479 ( 2.850 5.922 -0.221) 6.576 2.641 ( 6.259 -1.570 0.974) 6.526 2.663 ( 5.484 -1.522 -0.942) 5.768 3.615 ( 12.521 12.531 -0.225) 17.716 3.785 ( 13.271 11.326 0.075) 17.448 4.607 ( 2.137 5.711 -0.044) 6.098 5.211 ( -12.895 0.224 0.206) 12.899 7.271 ( 14.121 8.533 -0.031) 16.499 7.560 ( 4.657 8.000 0.244) 9.260 10.324 ( 4.151 -13.502 -0.022) 14.126 10.669 ( 3.598 -11.478 0.198) 12.030 11.134 ( -20.710 -19.415 0.107) 28.387 11.706 ( -29.195 -32.964 -0.011) 44.034 16.944 ( 7.855 14.448 -0.390) 16.450 17.041 ( 4.533 12.025 0.105) 12.852 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 2.083 12.479 -0.079) 12.652 2.318 ( -1.642 12.622 0.218) 12.730 2.479 ( 1.226 1.749 0.090) 2.138 2.498 ( -0.439 2.227 0.223) 2.280 2.733 ( 3.375 -0.409 -0.008) 3.400 2.751 ( 1.852 -0.990 -0.195) 2.109 3.841 ( 9.431 12.374 -0.156) 15.559 3.938 ( 0.998 10.786 -0.067) 10.833 4.706 ( 8.907 6.607 -0.052) 11.090 4.941 ( -13.696 4.296 -0.066) 14.354 7.497 ( 8.358 6.416 0.107) 10.537 7.594 ( -1.444 6.708 0.221) 6.865 10.488 ( 11.742 -15.663 -0.063) 19.575 10.767 ( -16.361 -16.485 0.036) 23.226 10.827 ( 12.898 -22.021 0.207) 25.521 11.184 ( -22.949 -30.234 0.074) 37.958 17.055 ( 3.573 14.607 -0.172) 15.039 17.088 ( 0.283 13.787 -0.005) 13.790 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 4.330 4.330 -0.348) 6.134 2.428 ( 0.550 0.550 0.024) 0.779 2.586 ( 4.138 4.138 1.733) 6.103 2.608 ( 2.178 2.178 2.271) 3.827 2.623 ( 4.147 4.147 -1.595) 6.078 2.655 ( 2.488 2.488 -1.888) 3.992 3.873 ( 12.953 12.953 -0.178) 18.320 4.019 ( 11.085 11.085 0.065) 15.677 4.698 ( 4.037 4.037 0.072) 5.710 5.137 ( -6.903 -6.903 0.060) 9.763 7.463 ( 9.902 9.902 -0.105) 14.005 7.683 ( 4.052 4.052 0.276) 5.737 10.156 ( -2.630 -2.630 -0.088) 3.721 10.511 ( -4.837 -4.837 0.330) 6.849 10.770 ( -16.887 -16.887 0.189) 23.883 11.107 ( -27.282 -27.282 -0.011) 38.583 17.167 ( 8.354 8.354 -0.273) 11.818 17.223 ( 6.430 6.430 0.054) 9.094 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 1.166 2.241 -0.101) 2.528 2.432 ( -0.089 1.037 -0.006) 1.040 2.597 ( -0.242 7.764 0.649) 7.795 2.599 ( -0.441 6.998 0.637) 7.041 2.725 ( 3.236 -0.233 -0.400) 3.269 2.734 ( 2.404 -0.607 -0.490) 2.527 4.093 ( 8.327 12.369 -0.126) 14.911 4.162 ( 2.108 11.028 -0.065) 11.228 4.798 ( 6.902 2.908 0.104) 7.490 4.968 ( -9.460 -1.257 0.029) 9.543 7.631 ( 6.617 6.554 0.026) 9.314 7.711 ( -1.314 4.697 0.189) 4.881 10.224 ( 9.098 -9.473 -0.057) 13.134 10.470 ( -14.109 -12.697 0.148) 18.981 10.487 ( 2.935 -13.030 0.317) 13.360 10.664 ( -16.133 -22.375 0.092) 27.584 17.281 ( 3.286 8.375 -0.157) 8.998 17.299 ( 1.419 7.728 -0.042) 7.858 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 0.238 0.238 0.031) 0.339 2.440 ( 0.110 0.110 0.008) 0.156 2.690 ( 1.441 1.441 1.294) 2.414 2.691 ( 1.303 1.303 1.271) 2.238 2.737 ( 1.509 1.509 -1.146) 2.422 2.740 ( 1.241 1.241 -1.148) 2.097 4.294 ( 6.906 6.906 -0.160) 9.768 4.326 ( 4.093 4.093 -0.167) 5.791 4.842 ( 2.392 2.392 0.258) 3.392 4.910 ( -3.982 -3.982 0.191) 5.635 7.736 ( 3.672 3.672 0.051) 5.193 7.766 ( 0.702 0.702 0.122) 1.001 10.149 ( 2.167 2.167 0.011) 3.065 10.292 ( -6.544 -6.544 0.320) 9.260 10.306 ( -5.037 -5.037 0.305) 7.130 10.312 ( -11.166 -11.166 -0.010) 15.791 17.391 ( 2.895 2.895 -0.131) 4.096 17.397 ( 2.277 2.277 -0.089) 3.221 =================== 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 3/15210 10.0 232.763 232.763 23.717 0.000 0.000 0.000 3/15210 20.0 100.881 100.881 6.539 0.000 0.000 0.000 3/15210 30.0 60.013 60.013 3.286 0.000 0.000 0.000 3/15210 40.0 42.133 42.133 2.154 0.000 0.000 0.000 3/15210 50.0 32.646 32.646 1.610 0.000 0.000 0.000 3/15210 60.0 26.860 26.860 1.293 0.000 0.000 0.000 3/15210 70.0 22.957 22.957 1.086 0.000 0.000 0.000 3/15210 80.0 20.136 20.136 0.940 0.000 0.000 0.000 3/15210 90.0 17.996 17.996 0.832 0.000 0.000 0.000 3/15210 100.0 16.316 16.316 0.748 0.000 0.000 0.000 3/15210 110.0 14.960 14.960 0.681 0.000 0.000 0.000 3/15210 120.0 13.841 13.841 0.627 0.000 0.000 0.000 3/15210 130.0 12.899 12.899 0.582 0.000 0.000 0.000 3/15210 140.0 12.094 12.094 0.544 0.000 0.000 0.000 3/15210 150.0 11.396 11.396 0.511 0.000 0.000 0.000 3/15210 160.0 10.782 10.782 0.483 0.000 0.000 0.000 3/15210 170.0 10.237 10.237 0.458 0.000 0.000 0.000 3/15210 180.0 9.749 9.749 0.435 0.000 0.000 0.000 3/15210 190.0 9.308 9.308 0.415 0.000 0.000 0.000 3/15210 200.0 8.908 8.908 0.397 0.000 0.000 0.000 3/15210 210.0 8.541 8.541 0.380 0.000 0.000 0.000 3/15210 220.0 8.205 8.205 0.365 0.000 0.000 0.000 3/15210 230.0 7.895 7.895 0.351 0.000 0.000 0.000 3/15210 240.0 7.607 7.607 0.338 0.000 0.000 0.000 3/15210 250.0 7.340 7.340 0.326 0.000 0.000 0.000 3/15210 260.0 7.090 7.090 0.315 0.000 0.000 0.000 3/15210 270.0 6.858 6.858 0.305 0.000 0.000 0.000 3/15210 280.0 6.639 6.639 0.295 0.000 0.000 0.000 3/15210 290.0 6.434 6.434 0.286 0.000 0.000 0.000 3/15210 300.0 6.241 6.241 0.277 0.000 0.000 0.000 3/15210 310.0 6.060 6.060 0.269 0.000 0.000 0.000 3/15210 320.0 5.888 5.888 0.261 0.000 0.000 0.000 3/15210 330.0 5.725 5.725 0.254 0.000 0.000 0.000 3/15210 340.0 5.571 5.571 0.247 0.000 0.000 0.000 3/15210 350.0 5.425 5.425 0.241 0.000 0.000 0.000 3/15210 360.0 5.287 5.287 0.235 0.000 0.000 0.000 3/15210 370.0 5.155 5.155 0.229 0.000 0.000 0.000 3/15210 380.0 5.029 5.029 0.223 0.000 0.000 0.000 3/15210 390.0 4.909 4.909 0.218 0.000 0.000 0.000 3/15210 400.0 4.795 4.795 0.213 0.000 0.000 0.000 3/15210 410.0 4.685 4.685 0.208 0.000 0.000 0.000 3/15210 420.0 4.581 4.581 0.203 0.000 0.000 0.000 3/15210 430.0 4.481 4.481 0.199 0.000 0.000 0.000 3/15210 440.0 4.385 4.385 0.194 0.000 0.000 0.000 3/15210 450.0 4.293 4.293 0.190 0.000 0.000 0.000 3/15210 460.0 4.205 4.205 0.186 0.000 0.000 0.000 3/15210 470.0 4.120 4.120 0.183 0.000 0.000 0.000 3/15210 480.0 4.039 4.039 0.179 0.000 0.000 0.000 3/15210 490.0 3.960 3.960 0.176 0.000 0.000 0.000 3/15210 500.0 3.885 3.885 0.172 0.000 0.000 0.000 3/15210 510.0 3.812 3.812 0.169 0.000 0.000 0.000 3/15210 520.0 3.742 3.742 0.166 0.000 0.000 0.000 3/15210 530.0 3.674 3.674 0.163 0.000 0.000 0.000 3/15210 540.0 3.609 3.609 0.160 0.000 0.000 0.000 3/15210 550.0 3.546 3.546 0.157 0.000 0.000 0.000 3/15210 560.0 3.485 3.485 0.155 0.000 0.000 0.000 3/15210 570.0 3.427 3.427 0.152 0.000 0.000 0.000 3/15210 580.0 3.370 3.370 0.149 0.000 0.000 0.000 3/15210 590.0 3.315 3.315 0.147 0.000 0.000 0.000 3/15210 600.0 3.261 3.261 0.145 0.000 0.000 0.000 3/15210 610.0 3.210 3.210 0.142 0.000 0.000 0.000 3/15210 620.0 3.159 3.159 0.140 0.000 0.000 0.000 3/15210 630.0 3.111 3.111 0.138 0.000 0.000 0.000 3/15210 640.0 3.064 3.064 0.136 0.000 0.000 0.000 3/15210 650.0 3.018 3.018 0.134 0.000 0.000 0.000 3/15210 660.0 2.974 2.974 0.132 0.000 0.000 0.000 3/15210 670.0 2.931 2.931 0.130 0.000 0.000 0.000 3/15210 680.0 2.889 2.889 0.128 0.000 0.000 0.000 3/15210 690.0 2.848 2.848 0.126 0.000 0.000 0.000 3/15210 700.0 2.808 2.808 0.124 0.000 0.000 0.000 3/15210 710.0 2.770 2.770 0.123 0.000 0.000 0.000 3/15210 720.0 2.732 2.732 0.121 0.000 0.000 0.000 3/15210 730.0 2.696 2.696 0.119 0.000 0.000 0.000 3/15210 740.0 2.660 2.660 0.118 0.000 0.000 0.000 3/15210 750.0 2.626 2.626 0.116 0.000 0.000 0.000 3/15210 760.0 2.592 2.592 0.115 0.000 0.000 0.000 3/15210 770.0 2.559 2.559 0.113 0.000 0.000 0.000 3/15210 780.0 2.527 2.527 0.112 0.000 0.000 0.000 3/15210 790.0 2.495 2.495 0.111 0.000 0.000 0.000 3/15210 800.0 2.465 2.465 0.109 0.000 0.000 0.000 3/15210 810.0 2.435 2.435 0.108 0.000 0.000 0.000 3/15210 820.0 2.406 2.406 0.107 0.000 0.000 0.000 3/15210 830.0 2.378 2.378 0.105 0.000 0.000 0.000 3/15210 840.0 2.350 2.350 0.104 0.000 0.000 0.000 3/15210 850.0 2.323 2.323 0.103 0.000 0.000 0.000 3/15210 860.0 2.296 2.296 0.102 0.000 0.000 0.000 3/15210 870.0 2.270 2.270 0.101 0.000 0.000 0.000 3/15210 880.0 2.245 2.245 0.099 0.000 0.000 0.000 3/15210 890.0 2.220 2.220 0.098 0.000 0.000 0.000 3/15210 900.0 2.196 2.196 0.097 0.000 0.000 0.000 3/15210 910.0 2.172 2.172 0.096 0.000 0.000 0.000 3/15210 920.0 2.149 2.149 0.095 0.000 0.000 0.000 3/15210 930.0 2.126 2.126 0.094 0.000 0.000 0.000 3/15210 940.0 2.104 2.104 0.093 0.000 0.000 0.000 3/15210 950.0 2.082 2.082 0.092 0.000 0.000 0.000 3/15210 960.0 2.061 2.061 0.091 0.000 0.000 0.000 3/15210 970.0 2.040 2.040 0.090 0.000 0.000 0.000 3/15210 980.0 2.019 2.019 0.089 0.000 0.000 0.000 3/15210 990.0 1.999 1.999 0.089 0.000 0.000 0.000 3/15210 1000.0 1.979 1.979 0.088 0.000 0.000 0.000 3/15210 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:10:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|