----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:03:04]------------------------- 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 3.869139760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.869139760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.259726779999999 Atomic positions (fractional): *1 Ho 0.50000000000000 0.00000000000000 0.88340602116184 164.930 2 Ho 0.00000000000000 0.50000000000000 0.11659397883816 164.930 *3 I 0.50000000000000 0.00000000000000 0.31888938191917 126.904 4 I 0.00000000000000 0.50000000000000 0.68111061808083 126.904 *5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.869139760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.869139760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.259726779999999 Atomic positions (fractional): *1 Ho 0.50000000000000 0.00000000000000 0.88340602116184 164.930 > 1 2 Ho 0.00000000000000 0.50000000000000 0.11659397883816 164.930 > 2 *3 I 0.50000000000000 0.00000000000000 0.31888938191917 126.904 > 3 4 I 0.00000000000000 0.50000000000000 0.68111061808083 126.904 > 4 *5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.607419280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.607419280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.519453559999999 Atomic positions (fractional): *1 Ho 0.16666666666667 0.00000000000000 0.44170301058092 164.930 > 1 2 Ho 0.50000000000000 0.00000000000000 0.44170301058092 164.930 > 1 3 Ho 0.83333333333333 0.00000000000000 0.44170301058092 164.930 > 1 4 Ho 0.16666666666667 0.33333333333333 0.44170301058092 164.930 > 1 5 Ho 0.50000000000000 0.33333333333333 0.44170301058092 164.930 > 1 6 Ho 0.83333333333333 0.33333333333333 0.44170301058092 164.930 > 1 7 Ho 0.16666666666667 0.66666666666667 0.44170301058092 164.930 > 1 8 Ho 0.50000000000000 0.66666666666667 0.44170301058092 164.930 > 1 9 Ho 0.83333333333333 0.66666666666667 0.44170301058092 164.930 > 1 10 Ho 0.16666666666667 0.00000000000000 0.94170301058092 164.930 > 1 11 Ho 0.50000000000000 0.00000000000000 0.94170301058092 164.930 > 1 12 Ho 0.83333333333333 0.00000000000000 0.94170301058092 164.930 > 1 13 Ho 0.16666666666667 0.33333333333333 0.94170301058092 164.930 > 1 14 Ho 0.50000000000000 0.33333333333333 0.94170301058092 164.930 > 1 15 Ho 0.83333333333333 0.33333333333333 0.94170301058092 164.930 > 1 16 Ho 0.16666666666667 0.66666666666667 0.94170301058092 164.930 > 1 17 Ho 0.50000000000000 0.66666666666667 0.94170301058092 164.930 > 1 18 Ho 0.83333333333333 0.66666666666667 0.94170301058092 164.930 > 1 19 Ho 0.00000000000000 0.16666666666667 0.05829698941908 164.930 > 2 20 Ho 0.33333333333333 0.16666666666667 0.05829698941908 164.930 > 2 21 Ho 0.66666666666667 0.16666666666667 0.05829698941908 164.930 > 2 22 Ho 0.00000000000000 0.50000000000000 0.05829698941908 164.930 > 2 23 Ho 0.33333333333333 0.50000000000000 0.05829698941908 164.930 > 2 24 Ho 0.66666666666667 0.50000000000000 0.05829698941908 164.930 > 2 25 Ho 0.00000000000000 0.83333333333333 0.05829698941908 164.930 > 2 26 Ho 0.33333333333333 0.83333333333333 0.05829698941908 164.930 > 2 27 Ho 0.66666666666667 0.83333333333333 0.05829698941908 164.930 > 2 28 Ho 0.00000000000000 0.16666666666667 0.55829698941908 164.930 > 2 29 Ho 0.33333333333333 0.16666666666667 0.55829698941908 164.930 > 2 30 Ho 0.66666666666667 0.16666666666667 0.55829698941908 164.930 > 2 31 Ho 0.00000000000000 0.50000000000000 0.55829698941908 164.930 > 2 32 Ho 0.33333333333333 0.50000000000000 0.55829698941908 164.930 > 2 33 Ho 0.66666666666667 0.50000000000000 0.55829698941908 164.930 > 2 34 Ho 0.00000000000000 0.83333333333333 0.55829698941908 164.930 > 2 35 Ho 0.33333333333333 0.83333333333333 0.55829698941908 164.930 > 2 36 Ho 0.66666666666667 0.83333333333333 0.55829698941908 164.930 > 2 *37 I 0.16666666666667 0.00000000000000 0.15944469095958 126.904 > 3 38 I 0.50000000000000 0.00000000000000 0.15944469095958 126.904 > 3 39 I 0.83333333333333 0.00000000000000 0.15944469095958 126.904 > 3 40 I 0.16666666666667 0.33333333333333 0.15944469095958 126.904 > 3 41 I 0.50000000000000 0.33333333333333 0.15944469095958 126.904 > 3 42 I 0.83333333333333 0.33333333333333 0.15944469095958 126.904 > 3 43 I 0.16666666666667 0.66666666666667 0.15944469095958 126.904 > 3 44 I 0.50000000000000 0.66666666666667 0.15944469095958 126.904 > 3 45 I 0.83333333333333 0.66666666666667 0.15944469095958 126.904 > 3 46 I 0.16666666666667 0.00000000000000 0.65944469095958 126.904 > 3 47 I 0.50000000000000 0.00000000000000 0.65944469095958 126.904 > 3 48 I 0.83333333333333 0.00000000000000 0.65944469095958 126.904 > 3 49 I 0.16666666666667 0.33333333333333 0.65944469095958 126.904 > 3 50 I 0.50000000000000 0.33333333333333 0.65944469095958 126.904 > 3 51 I 0.83333333333333 0.33333333333333 0.65944469095958 126.904 > 3 52 I 0.16666666666667 0.66666666666667 0.65944469095958 126.904 > 3 53 I 0.50000000000000 0.66666666666667 0.65944469095958 126.904 > 3 54 I 0.83333333333333 0.66666666666667 0.65944469095958 126.904 > 3 55 I 0.00000000000000 0.16666666666667 0.34055530904042 126.904 > 4 56 I 0.33333333333333 0.16666666666667 0.34055530904042 126.904 > 4 57 I 0.66666666666667 0.16666666666667 0.34055530904042 126.904 > 4 58 I 0.00000000000000 0.50000000000000 0.34055530904042 126.904 > 4 59 I 0.33333333333333 0.50000000000000 0.34055530904042 126.904 > 4 60 I 0.66666666666667 0.50000000000000 0.34055530904042 126.904 > 4 61 I 0.00000000000000 0.83333333333333 0.34055530904042 126.904 > 4 62 I 0.33333333333333 0.83333333333333 0.34055530904042 126.904 > 4 63 I 0.66666666666667 0.83333333333333 0.34055530904042 126.904 > 4 64 I 0.00000000000000 0.16666666666667 0.84055530904042 126.904 > 4 65 I 0.33333333333333 0.16666666666667 0.84055530904042 126.904 > 4 66 I 0.66666666666667 0.16666666666667 0.84055530904042 126.904 > 4 67 I 0.00000000000000 0.50000000000000 0.84055530904042 126.904 > 4 68 I 0.33333333333333 0.50000000000000 0.84055530904042 126.904 > 4 69 I 0.66666666666667 0.50000000000000 0.84055530904042 126.904 > 4 70 I 0.00000000000000 0.83333333333333 0.84055530904042 126.904 > 4 71 I 0.33333333333333 0.83333333333333 0.84055530904042 126.904 > 4 72 I 0.66666666666667 0.83333333333333 0.84055530904042 126.904 > 4 *73 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 5 74 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 5 75 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 5 76 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 5 77 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 5 78 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 5 79 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 5 80 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 5 81 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 5 82 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 5 83 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 5 84 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 5 85 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 5 86 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 5 87 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 5 88 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 5 89 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 5 90 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 5 91 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 6 92 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 6 93 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 6 94 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 6 95 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 6 96 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 6 97 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 6 98 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 6 99 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 6 100 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 6 101 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 6 102 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 6 103 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 6 104 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 6 105 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 6 106 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 6 107 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 6 108 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4270522 0.0000000 0.0000000 0.0000000 5.4270522 0.0000000 0.0000000 0.0000000 4.2459151 -------------------------- Born effective charges -------------------------- 1 Ho 4.3936879 0.0000000 0.0000000 0.0000000 4.3936879 0.0000000 0.0000000 0.0000000 2.8530787 2 Ho 4.3936879 0.0000000 0.0000000 0.0000000 4.3936879 0.0000000 0.0000000 0.0000000 2.8530787 3 I -1.5281087 0.0000000 0.0000000 0.0000000 -1.5281087 0.0000000 0.0000000 0.0000000 -0.7074654 4 I -1.5281087 0.0000000 0.0000000 0.0000000 -1.5281087 0.0000000 0.0000000 0.0000000 -0.7074654 5 O -2.8655792 0.0000000 0.0000000 0.0000000 -2.8655792 0.0000000 0.0000000 0.0000000 -2.1456133 6 O -2.8655792 0.0000000 0.0000000 0.0000000 -2.8655792 0.0000000 0.0000000 0.0000000 -2.1456133 ---------------------------------------------------------------------------- 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: 262 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: 0.153 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.159 --------------------------------- 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: 262 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 23:03:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:03:08]------------------------- 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 3.869139760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.869139760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.259726779999999 Atomic positions (fractional): 1 Ho 0.50000000000000 0.00000000000000 0.88340602116184 164.930 2 Ho 0.00000000000000 0.50000000000000 0.11659397883816 164.930 3 I 0.50000000000000 0.00000000000000 0.31888938191917 126.904 4 I 0.00000000000000 0.50000000000000 0.68111061808083 126.904 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.607419280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.607419280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.519453559999999 Atomic positions (fractional): 1 Ho 0.16666666666667 0.00000000000000 0.44170301058092 164.930 > 1 2 Ho 0.50000000000000 0.00000000000000 0.44170301058092 164.930 > 1 3 Ho 0.83333333333333 0.00000000000000 0.44170301058092 164.930 > 1 4 Ho 0.16666666666667 0.33333333333333 0.44170301058092 164.930 > 1 5 Ho 0.50000000000000 0.33333333333333 0.44170301058092 164.930 > 1 6 Ho 0.83333333333333 0.33333333333333 0.44170301058092 164.930 > 1 7 Ho 0.16666666666667 0.66666666666667 0.44170301058092 164.930 > 1 8 Ho 0.50000000000000 0.66666666666667 0.44170301058092 164.930 > 1 9 Ho 0.83333333333333 0.66666666666667 0.44170301058092 164.930 > 1 10 Ho 0.16666666666667 0.00000000000000 0.94170301058092 164.930 > 1 11 Ho 0.50000000000000 0.00000000000000 0.94170301058092 164.930 > 1 12 Ho 0.83333333333333 0.00000000000000 0.94170301058092 164.930 > 1 13 Ho 0.16666666666667 0.33333333333333 0.94170301058092 164.930 > 1 14 Ho 0.50000000000000 0.33333333333333 0.94170301058092 164.930 > 1 15 Ho 0.83333333333333 0.33333333333333 0.94170301058092 164.930 > 1 16 Ho 0.16666666666667 0.66666666666667 0.94170301058092 164.930 > 1 17 Ho 0.50000000000000 0.66666666666667 0.94170301058092 164.930 > 1 18 Ho 0.83333333333333 0.66666666666667 0.94170301058092 164.930 > 1 19 Ho 0.00000000000000 0.16666666666667 0.05829698941908 164.930 > 19 20 Ho 0.33333333333333 0.16666666666667 0.05829698941908 164.930 > 19 21 Ho 0.66666666666667 0.16666666666667 0.05829698941908 164.930 > 19 22 Ho 0.00000000000000 0.50000000000000 0.05829698941908 164.930 > 19 23 Ho 0.33333333333333 0.50000000000000 0.05829698941908 164.930 > 19 24 Ho 0.66666666666667 0.50000000000000 0.05829698941908 164.930 > 19 25 Ho 0.00000000000000 0.83333333333333 0.05829698941908 164.930 > 19 26 Ho 0.33333333333333 0.83333333333333 0.05829698941908 164.930 > 19 27 Ho 0.66666666666667 0.83333333333333 0.05829698941908 164.930 > 19 28 Ho 0.00000000000000 0.16666666666667 0.55829698941908 164.930 > 19 29 Ho 0.33333333333333 0.16666666666667 0.55829698941908 164.930 > 19 30 Ho 0.66666666666667 0.16666666666667 0.55829698941908 164.930 > 19 31 Ho 0.00000000000000 0.50000000000000 0.55829698941908 164.930 > 19 32 Ho 0.33333333333333 0.50000000000000 0.55829698941908 164.930 > 19 33 Ho 0.66666666666667 0.50000000000000 0.55829698941908 164.930 > 19 34 Ho 0.00000000000000 0.83333333333333 0.55829698941908 164.930 > 19 35 Ho 0.33333333333333 0.83333333333333 0.55829698941908 164.930 > 19 36 Ho 0.66666666666667 0.83333333333333 0.55829698941908 164.930 > 19 37 I 0.16666666666667 0.00000000000000 0.15944469095958 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.15944469095958 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.15944469095958 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.15944469095958 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.15944469095958 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.15944469095958 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.15944469095958 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.15944469095958 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.15944469095958 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.65944469095958 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.65944469095958 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.65944469095958 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.65944469095958 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.65944469095958 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.65944469095958 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.65944469095958 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.65944469095958 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.65944469095958 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.34055530904042 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.34055530904042 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.34055530904042 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.34055530904042 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.34055530904042 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.34055530904042 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.34055530904042 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.34055530904042 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.34055530904042 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.84055530904042 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.84055530904042 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.84055530904042 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.84055530904042 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.84055530904042 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.84055530904042 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.84055530904042 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.84055530904042 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.84055530904042 126.904 > 55 73 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 73 83 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 73 84 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 73 85 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 73 86 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 73 87 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 73 88 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 73 89 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 73 90 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 73 91 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 91 92 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 91 93 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 91 94 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 91 95 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 91 96 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 91 97 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 91 98 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 91 99 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 91 101 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 91 102 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 91 103 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 91 104 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 91 105 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 91 106 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 91 107 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 91 108 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4270522 0.0000000 0.0000000 0.0000000 5.4270522 0.0000000 0.0000000 0.0000000 4.2459151 -------------------------- Born effective charges -------------------------- 1 Ho 4.3936879 0.0000000 0.0000000 0.0000000 4.3936879 0.0000000 0.0000000 0.0000000 2.8530787 2 Ho 4.3936879 0.0000000 0.0000000 0.0000000 4.3936879 0.0000000 0.0000000 0.0000000 2.8530787 3 I -1.5281087 0.0000000 0.0000000 0.0000000 -1.5281087 0.0000000 0.0000000 0.0000000 -0.7074654 4 I -1.5281087 0.0000000 0.0000000 0.0000000 -1.5281087 0.0000000 0.0000000 0.0000000 -0.7074654 5 O -2.8655792 0.0000000 0.0000000 0.0000000 -2.8655792 0.0000000 0.0000000 0.0000000 -2.1456133 6 O -2.8655792 0.0000000 0.0000000 0.0000000 -2.8655792 0.0000000 0.0000000 0.0000000 -2.1456133 ---------------------------------------------------------------------------- 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 23:03:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:03:13]------------------------- 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 3.869139760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.869139760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.259726779999999 Atomic positions (fractional): 1 Ho 0.50000000000000 0.00000000000000 0.88340602116184 164.930 2 Ho 0.00000000000000 0.50000000000000 0.11659397883816 164.930 3 I 0.50000000000000 0.00000000000000 0.31888938191917 126.904 4 I 0.00000000000000 0.50000000000000 0.68111061808083 126.904 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.607419280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.607419280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.519453559999999 Atomic positions (fractional): 1 Ho 0.16666666666667 0.00000000000000 0.44170301058092 164.930 > 1 2 Ho 0.50000000000000 0.00000000000000 0.44170301058092 164.930 > 1 3 Ho 0.83333333333333 0.00000000000000 0.44170301058092 164.930 > 1 4 Ho 0.16666666666667 0.33333333333333 0.44170301058092 164.930 > 1 5 Ho 0.50000000000000 0.33333333333333 0.44170301058092 164.930 > 1 6 Ho 0.83333333333333 0.33333333333333 0.44170301058092 164.930 > 1 7 Ho 0.16666666666667 0.66666666666667 0.44170301058092 164.930 > 1 8 Ho 0.50000000000000 0.66666666666667 0.44170301058092 164.930 > 1 9 Ho 0.83333333333333 0.66666666666667 0.44170301058092 164.930 > 1 10 Ho 0.16666666666667 0.00000000000000 0.94170301058092 164.930 > 1 11 Ho 0.50000000000000 0.00000000000000 0.94170301058092 164.930 > 1 12 Ho 0.83333333333333 0.00000000000000 0.94170301058092 164.930 > 1 13 Ho 0.16666666666667 0.33333333333333 0.94170301058092 164.930 > 1 14 Ho 0.50000000000000 0.33333333333333 0.94170301058092 164.930 > 1 15 Ho 0.83333333333333 0.33333333333333 0.94170301058092 164.930 > 1 16 Ho 0.16666666666667 0.66666666666667 0.94170301058092 164.930 > 1 17 Ho 0.50000000000000 0.66666666666667 0.94170301058092 164.930 > 1 18 Ho 0.83333333333333 0.66666666666667 0.94170301058092 164.930 > 1 19 Ho 0.00000000000000 0.16666666666667 0.05829698941908 164.930 > 19 20 Ho 0.33333333333333 0.16666666666667 0.05829698941908 164.930 > 19 21 Ho 0.66666666666667 0.16666666666667 0.05829698941908 164.930 > 19 22 Ho 0.00000000000000 0.50000000000000 0.05829698941908 164.930 > 19 23 Ho 0.33333333333333 0.50000000000000 0.05829698941908 164.930 > 19 24 Ho 0.66666666666667 0.50000000000000 0.05829698941908 164.930 > 19 25 Ho 0.00000000000000 0.83333333333333 0.05829698941908 164.930 > 19 26 Ho 0.33333333333333 0.83333333333333 0.05829698941908 164.930 > 19 27 Ho 0.66666666666667 0.83333333333333 0.05829698941908 164.930 > 19 28 Ho 0.00000000000000 0.16666666666667 0.55829698941908 164.930 > 19 29 Ho 0.33333333333333 0.16666666666667 0.55829698941908 164.930 > 19 30 Ho 0.66666666666667 0.16666666666667 0.55829698941908 164.930 > 19 31 Ho 0.00000000000000 0.50000000000000 0.55829698941908 164.930 > 19 32 Ho 0.33333333333333 0.50000000000000 0.55829698941908 164.930 > 19 33 Ho 0.66666666666667 0.50000000000000 0.55829698941908 164.930 > 19 34 Ho 0.00000000000000 0.83333333333333 0.55829698941908 164.930 > 19 35 Ho 0.33333333333333 0.83333333333333 0.55829698941908 164.930 > 19 36 Ho 0.66666666666667 0.83333333333333 0.55829698941908 164.930 > 19 37 I 0.16666666666667 0.00000000000000 0.15944469095958 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.15944469095958 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.15944469095958 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.15944469095958 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.15944469095958 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.15944469095958 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.15944469095958 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.15944469095958 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.15944469095958 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.65944469095958 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.65944469095958 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.65944469095958 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.65944469095958 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.65944469095958 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.65944469095958 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.65944469095958 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.65944469095958 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.65944469095958 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.34055530904042 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.34055530904042 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.34055530904042 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.34055530904042 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.34055530904042 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.34055530904042 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.34055530904042 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.34055530904042 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.34055530904042 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.84055530904042 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.84055530904042 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.84055530904042 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.84055530904042 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.84055530904042 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.84055530904042 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.84055530904042 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.84055530904042 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.84055530904042 126.904 > 55 73 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 73 83 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 73 84 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 73 85 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 73 86 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 73 87 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 73 88 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 73 89 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 73 90 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 73 91 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 91 92 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 91 93 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 91 94 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 91 95 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 91 96 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 91 97 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 91 98 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 91 99 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 91 101 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 91 102 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 91 103 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 91 104 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 91 105 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 91 106 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 91 107 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 91 108 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4270522 0.0000000 0.0000000 0.0000000 5.4270522 0.0000000 0.0000000 0.0000000 4.2459151 -------------------------- Born effective charges -------------------------- 1 Ho 4.3936879 0.0000000 0.0000000 0.0000000 4.3936879 0.0000000 0.0000000 0.0000000 2.8530787 2 Ho 4.3936879 0.0000000 0.0000000 0.0000000 4.3936879 0.0000000 0.0000000 0.0000000 2.8530787 3 I -1.5281087 0.0000000 0.0000000 0.0000000 -1.5281087 0.0000000 0.0000000 0.0000000 -0.7074654 4 I -1.5281087 0.0000000 0.0000000 0.0000000 -1.5281087 0.0000000 0.0000000 0.0000000 -0.7074654 5 O -2.8655792 0.0000000 0.0000000 0.0000000 -2.8655792 0.0000000 0.0000000 0.0000000 -2.1456133 6 O -2.8655792 0.0000000 0.0000000 0.0000000 -2.8655792 0.0000000 0.0000000 0.0000000 -2.1456133 ---------------------------------------------------------------------------- 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 1.554 ( -0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 -0.000 0.000) 0.000 3.613 ( -0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 11.163 ( -0.000 0.000 0.000) 0.000 11.163 ( 0.000 0.000 -0.000) 0.000 11.355 ( 0.000 0.000 0.000) 0.000 15.076 ( 0.000 0.000 0.000) 0.000 15.733 ( -0.000 0.000 0.000) 0.000 15.733 ( 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| 0.227 ( 14.966 0.000 0.000) 14.966 0.483 ( 22.463 0.000 0.000) 22.463 0.827 ( 40.231 0.000 0.000) 40.231 1.535 ( -1.887 0.000 0.000) 1.887 1.697 ( 13.235 0.000 0.000) 13.235 1.863 ( 2.903 0.000 0.000) 2.903 2.458 ( -5.135 0.000 0.000) 5.135 2.861 ( 10.912 0.000 0.000) 10.912 3.257 ( -7.188 0.000 0.000) 7.188 3.601 ( -1.177 0.000 0.000) 1.177 3.830 ( 17.629 0.000 0.000) 17.629 5.358 ( -4.713 0.000 0.000) 4.713 11.250 ( 8.643 0.000 0.000) 8.643 11.340 ( -1.478 0.000 0.000) 1.478 14.191 ( 12.009 0.000 0.000) 12.009 14.797 ( -24.209 0.000 0.000) 24.209 15.682 ( -5.079 0.000 0.000) 5.079 15.851 ( 8.409 0.000 0.000) 8.409 ======================= 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| 0.588 ( 20.643 0.000 0.000) 20.643 0.857 ( 14.405 0.000 0.000) 14.405 1.481 ( -3.508 0.000 0.000) 3.508 1.572 ( 33.994 0.000 0.000) 33.994 1.969 ( 8.197 0.000 0.000) 8.197 2.021 ( 18.066 0.000 0.000) 18.066 2.380 ( -2.433 0.000 0.000) 2.433 3.093 ( 11.664 0.000 0.000) 11.664 3.113 ( -7.308 0.000 0.000) 7.308 3.566 ( -2.363 0.000 0.000) 2.363 4.239 ( 22.470 0.000 0.000) 22.470 5.246 ( -5.769 0.000 0.000) 5.769 11.303 ( -2.006 0.000 0.000) 2.006 11.501 ( 16.404 0.000 0.000) 16.404 14.217 ( -32.635 0.000 0.000) 32.635 14.493 ( 17.125 0.000 0.000) 17.125 15.532 ( -10.055 0.000 0.000) 10.055 15.994 ( 5.420 0.000 0.000) 5.420 ======================= 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| 1.026 ( 23.092 0.000 0.000) 23.092 1.048 ( 5.293 0.000 0.000) 5.293 1.399 ( -4.591 0.000 0.000) 4.591 2.139 ( 20.683 0.000 0.000) 20.683 2.189 ( 13.412 0.000 0.000) 13.412 2.375 ( 16.742 0.000 0.000) 16.742 2.379 ( 4.178 0.000 0.000) 4.178 2.967 ( -7.197 0.000 0.000) 7.197 3.291 ( 7.217 0.000 0.000) 7.217 3.507 ( -3.591 0.000 0.000) 3.591 4.687 ( 21.845 0.000 0.000) 21.845 5.166 ( -1.302 0.000 0.000) 1.302 11.271 ( -0.923 0.000 0.000) 0.923 11.891 ( 22.521 0.000 0.000) 22.521 13.544 ( -34.157 0.000 0.000) 34.157 14.830 ( 16.047 0.000 0.000) 16.047 15.284 ( -14.814 0.000 0.000) 14.814 16.059 ( 1.093 0.000 0.000) 1.093 ======================= 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| 1.099 ( 0.673 0.000 0.000) 0.673 1.303 ( -4.884 0.000 0.000) 4.884 1.494 ( 23.683 0.000 0.000) 23.683 2.308 ( 2.438 0.000 0.000) 2.438 2.472 ( 14.401 0.000 0.000) 14.401 2.626 ( 14.565 0.000 0.000) 14.565 2.642 ( 7.384 0.000 0.000) 7.384 2.858 ( -1.322 0.000 0.000) 1.322 3.344 ( -2.233 0.000 0.000) 2.233 3.422 ( -4.933 0.000 0.000) 4.933 5.083 ( 17.537 0.000 0.000) 17.537 5.215 ( 6.066 0.000 0.000) 6.066 11.279 ( 2.036 0.000 0.000) 2.036 12.382 ( 26.507 0.000 0.000) 26.507 12.889 ( -31.210 0.000 0.000) 31.210 14.945 ( -19.219 0.000 0.000) 19.219 15.120 ( 13.169 0.000 0.000) 13.169 16.037 ( -3.257 0.000 0.000) 3.257 ======================= 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| 1.099 ( -0.184 0.000 0.000) 0.184 1.211 ( -4.228 0.000 0.000) 4.228 1.958 ( 22.700 0.000 0.000) 22.700 2.353 ( 2.493 0.000 0.000) 2.493 2.620 ( -5.061 0.000 0.000) 5.061 2.744 ( 12.771 0.000 0.000) 12.771 2.834 ( 5.246 0.000 0.000) 5.246 2.962 ( 7.377 0.000 0.000) 7.377 3.223 ( -8.358 0.000 0.000) 8.358 3.309 ( -6.483 0.000 0.000) 6.483 5.370 ( 11.016 0.000 0.000) 11.016 5.372 ( 8.389 0.000 0.000) 8.389 11.363 ( 6.726 0.000 0.000) 6.726 12.320 ( -25.755 0.000 0.000) 25.755 12.930 ( 28.257 0.000 0.000) 28.257 14.523 ( -23.081 0.000 0.000) 23.081 15.360 ( 11.239 0.000 0.000) 11.239 15.934 ( -6.925 0.000 0.000) 6.925 ======================= 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| 1.105 ( 0.926 0.000 0.000) 0.926 1.141 ( -2.726 0.000 0.000) 2.726 2.369 ( 15.794 0.000 0.000) 15.794 2.409 ( 3.031 0.000 0.000) 3.031 2.538 ( -0.263 0.000 0.000) 0.263 2.762 ( -12.467 0.000 0.000) 12.467 2.976 ( 10.490 0.000 0.000) 10.490 3.073 ( 3.476 0.000 0.000) 3.476 3.114 ( -1.867 0.000 0.000) 1.867 3.162 ( -8.329 0.000 0.000) 8.329 5.504 ( 4.072 0.000 0.000) 4.072 5.514 ( 3.328 0.000 0.000) 3.328 11.555 ( 12.677 0.000 0.000) 12.677 11.872 ( -19.258 0.000 0.000) 19.258 13.492 ( 27.996 0.000 0.000) 27.996 14.033 ( -26.127 0.000 0.000) 26.127 15.574 ( 10.356 0.000 0.000) 10.356 15.771 ( -9.267 0.000 0.000) 9.267 ======================= 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| 0.320 ( 10.504 10.504 0.000) 14.855 0.705 ( 17.445 17.445 0.000) 24.671 1.111 ( 24.390 24.390 0.000) 34.493 1.664 ( 5.196 5.196 0.000) 7.349 1.695 ( 6.392 6.392 0.000) 9.039 1.880 ( 2.252 2.252 0.000) 3.185 2.434 ( -2.565 -2.565 0.000) 3.628 2.978 ( 9.825 9.825 0.000) 13.895 3.173 ( -6.129 -6.129 0.000) 8.667 3.778 ( 7.982 7.982 0.000) 11.288 3.834 ( 7.196 7.196 0.000) 10.177 5.318 ( -3.785 -3.785 0.000) 5.353 11.112 ( -2.632 -2.632 0.000) 3.722 11.331 ( -1.101 -1.101 0.000) 1.558 14.462 ( 18.317 18.317 0.000) 25.905 14.587 ( -19.912 -19.912 0.000) 28.160 15.532 ( -10.124 -10.124 0.000) 14.317 16.006 ( 9.765 9.765 0.000) 13.810 ======================= 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| 0.626 ( 18.993 5.236 0.000) 19.702 1.043 ( 14.316 15.707 0.000) 21.253 1.629 ( -2.980 13.558 0.000) 13.882 1.632 ( 25.339 7.497 0.000) 26.425 1.985 ( 9.458 0.981 0.000) 9.509 2.007 ( 18.089 -1.387 0.000) 18.142 2.383 ( -1.943 0.018 0.000) 1.943 3.048 ( -6.318 -4.985 0.000) 8.048 3.190 ( 10.428 8.550 0.000) 13.486 3.749 ( -3.589 16.146 0.000) 16.540 4.212 ( 22.395 -2.617 0.000) 22.547 5.230 ( -4.296 -1.371 0.000) 4.510 11.188 ( 6.049 -15.623 0.000) 16.753 11.330 ( 3.948 -4.736 0.000) 6.166 14.072 ( -30.297 -14.361 0.000) 33.528 14.825 ( 17.978 26.175 0.000) 31.754 15.306 ( -12.875 -17.362 0.000) 21.615 16.174 ( 6.749 12.890 0.000) 14.550 ======================= 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| 1.033 ( 21.046 2.543 0.000) 21.199 1.232 ( 4.939 16.545 0.000) 17.267 1.567 ( -2.785 14.665 0.000) 14.927 2.054 ( 17.047 -2.630 0.000) 17.249 2.276 ( 17.930 2.693 0.000) 18.131 2.362 ( 16.809 -1.319 0.000) 16.861 2.372 ( 1.493 0.128 0.000) 1.498 2.923 ( -6.176 -3.583 0.000) 7.140 3.356 ( 5.415 5.822 0.000) 7.951 3.662 ( -5.113 13.935 0.000) 14.844 4.661 ( 22.015 -2.396 0.000) 22.145 5.180 ( 0.038 1.496 0.000) 1.496 11.218 ( -0.449 -6.453 0.000) 6.469 11.592 ( 19.489 -22.551 0.000) 29.805 13.434 ( -32.799 -10.924 0.000) 34.570 15.011 ( -16.917 -22.375 0.000) 28.051 15.164 ( 15.849 27.989 0.000) 32.165 16.268 ( 2.595 16.024 0.000) 16.233 ======================= 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| 1.275 ( 0.297 16.075 0.000) 16.078 1.357 ( 5.436 5.235 0.000) 7.547 1.614 ( 13.428 11.561 0.000) 17.719 2.289 ( 5.454 -0.885 0.000) 5.526 2.485 ( 12.007 0.470 0.000) 12.016 2.619 ( 14.359 -0.609 0.000) 14.372 2.630 ( 7.413 -1.151 0.000) 7.502 2.832 ( -0.454 -2.164 0.000) 2.211 3.379 ( -3.194 3.260 0.000) 4.564 3.547 ( -6.361 11.457 0.000) 13.105 5.062 ( 17.831 -1.935 0.000) 17.935 5.245 ( 6.260 3.000 0.000) 6.942 11.227 ( 1.891 -5.501 0.000) 5.817 12.040 ( 24.884 -28.550 0.000) 37.872 12.800 ( -30.374 -8.828 0.000) 31.630 14.633 ( -21.012 -26.235 0.000) 33.613 15.449 ( 12.919 28.043 0.000) 30.875 16.276 ( -1.707 19.086 0.000) 19.162 ======================= 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 ( -0.460 15.573 0.000) 15.580 1.342 ( -2.758 12.147 0.000) 12.456 2.003 ( 21.337 4.607 0.000) 21.829 2.357 ( 2.810 0.542 0.000) 2.862 2.612 ( -4.674 -0.654 0.000) 4.720 2.747 ( 12.207 0.101 0.000) 12.208 2.827 ( 6.177 -0.729 0.000) 6.220 2.945 ( 7.403 -1.475 0.000) 7.548 3.254 ( -7.967 3.083 0.000) 8.543 3.409 ( -7.520 9.235 0.000) 11.909 5.356 ( 11.425 -1.272 0.000) 11.496 5.395 ( 7.710 2.348 0.000) 8.059 11.308 ( 6.494 -5.689 0.000) 8.633 12.244 ( -25.231 -7.528 0.000) 26.330 12.563 ( 27.421 -31.396 0.000) 41.685 14.180 ( -24.508 -29.338 0.000) 38.228 15.684 ( 10.888 27.534 0.000) 29.608 16.204 ( -5.480 21.991 0.000) 22.663 ======================= 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| 1.268 ( 0.497 15.008 0.000) 15.016 1.292 ( -1.977 14.016 0.000) 14.155 2.394 ( 14.809 2.654 0.000) 15.045 2.416 ( 3.183 0.786 0.000) 3.279 2.535 ( -0.067 -0.291 0.000) 0.299 2.755 ( -11.012 -0.483 0.000) 11.023 2.990 ( 8.718 0.501 0.000) 8.732 3.048 ( 2.360 -1.655 0.000) 2.882 3.157 ( -0.201 4.764 0.000) 4.768 3.252 ( -7.959 7.766 0.000) 11.120 5.509 ( 3.893 -0.354 0.000) 3.909 5.512 ( 3.328 0.904 0.000) 3.449 11.494 ( 12.405 -6.111 0.000) 13.828 11.805 ( -18.905 -6.693 0.000) 20.054 13.117 ( 27.999 -32.298 0.000) 42.745 13.666 ( -26.949 -31.498 0.000) 41.453 15.888 ( 9.657 26.410 0.000) 28.121 16.066 ( -8.130 24.524 0.000) 25.837 ======================= 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| 0.826 ( 14.475 14.475 0.000) 20.470 1.377 ( 16.224 16.224 0.000) 22.944 1.869 ( 13.767 13.767 0.000) 19.470 1.929 ( 7.635 7.635 0.000) 10.797 1.998 ( 8.214 8.214 0.000) 11.616 2.021 ( 4.875 4.875 0.000) 6.895 2.380 ( -0.073 -0.073 0.000) 0.103 2.947 ( -5.056 -5.056 0.000) 7.150 3.369 ( 8.133 8.133 0.000) 11.502 4.072 ( 4.188 4.188 0.000) 5.923 4.202 ( 12.672 12.672 0.000) 17.921 5.207 ( -0.389 -0.389 0.000) 0.551 10.947 ( -5.635 -5.635 0.000) 7.969 11.282 ( -1.256 -1.256 0.000) 1.777 13.671 ( -24.962 -24.962 0.000) 35.302 14.931 ( -20.001 -20.001 0.000) 28.286 15.336 ( 23.554 23.554 0.000) 33.310 16.414 ( 10.600 10.600 0.000) 14.990 ======================= 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| 1.165 ( 18.550 10.577 0.000) 21.353 1.617 ( 6.415 20.360 0.000) 21.347 1.909 ( -1.995 18.542 0.000) 18.649 2.083 ( 11.581 5.750 0.000) 12.930 2.267 ( 14.912 -2.106 0.000) 15.060 2.327 ( 16.918 -2.030 0.000) 17.039 2.400 ( 3.371 1.872 0.000) 3.856 2.849 ( -4.674 -3.614 0.000) 5.909 3.477 ( 2.201 5.214 0.000) 5.660 3.979 ( -7.313 15.475 0.000) 17.116 4.616 ( 22.060 -0.730 0.000) 22.072 5.232 ( 3.189 3.894 0.000) 5.034 10.944 ( 3.523 -17.729 0.000) 18.075 11.302 ( 4.431 -6.547 0.000) 7.906 13.122 ( -29.209 -19.942 0.000) 35.367 14.511 ( -22.378 -26.856 0.000) 34.957 15.745 ( 17.737 27.841 0.000) 33.011 16.584 ( 6.400 14.799 0.000) 16.124 ======================= 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| 1.509 ( 13.738 9.995 0.000) 16.990 1.662 ( -0.194 21.280 0.000) 21.281 1.912 ( 4.321 17.211 0.000) 17.745 2.305 ( 6.654 2.886 0.000) 7.253 2.475 ( 12.154 -1.265 0.000) 12.220 2.600 ( 7.852 -1.787 0.000) 8.053 2.606 ( 12.768 -0.651 0.000) 12.784 2.787 ( 0.746 -2.159 0.000) 2.285 3.454 ( -4.205 3.687 0.000) 5.592 3.817 ( -8.875 13.931 0.000) 16.518 5.024 ( 18.380 -1.226 0.000) 18.420 5.332 ( 6.450 5.597 0.000) 8.540 11.025 ( 4.180 -16.046 0.000) 16.582 11.500 ( 15.633 -20.771 0.000) 25.997 12.546 ( -28.118 -16.478 0.000) 32.591 14.037 ( -25.235 -32.160 0.000) 40.879 16.050 ( 13.138 29.595 0.000) 32.380 16.667 ( 1.921 18.841 0.000) 18.939 ======================= 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| 1.638 ( 1.095 16.360 0.000) 16.396 1.647 ( -0.952 20.842 0.000) 20.863 2.143 ( 16.880 9.470 0.000) 19.355 2.381 ( 2.865 1.968 0.000) 3.476 2.598 ( -3.791 -0.662 0.000) 3.849 2.746 ( 11.260 0.006 0.000) 11.260 2.806 ( 7.761 -1.320 0.000) 7.872 2.912 ( 7.581 -1.707 0.000) 7.771 3.339 ( -6.040 5.133 0.000) 7.926 3.631 ( -9.715 11.834 0.000) 15.311 5.332 ( 12.339 -0.711 0.000) 12.360 5.463 ( 5.981 4.399 0.000) 7.424 11.128 ( 6.792 -12.865 0.000) 14.548 11.895 ( 23.198 -31.971 0.000) 39.500 12.026 ( -23.810 -14.268 0.000) 27.757 13.511 ( -27.537 -35.910 0.000) 45.252 16.278 ( 10.041 29.612 0.000) 31.268 16.663 ( -2.163 22.585 0.000) 22.688 ======================= 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| 1.633 ( -0.286 20.266 0.000) 20.268 1.636 ( -0.468 19.141 0.000) 19.146 2.441 ( 3.273 1.594 0.000) 3.641 2.478 ( 11.628 5.733 0.000) 12.964 2.528 ( 0.798 -0.445 0.000) 0.914 2.753 ( -8.339 0.570 0.000) 8.358 2.983 ( 6.322 -0.840 0.000) 6.378 3.016 ( 2.359 -1.543 0.000) 2.818 3.293 ( 3.114 8.169 0.000) 8.742 3.437 ( -9.492 10.014 0.000) 13.798 5.507 ( 5.261 0.442 0.000) 5.279 5.543 ( 1.482 2.246 0.000) 2.691 11.311 ( 11.953 -12.254 0.000) 17.118 11.609 ( -18.002 -12.886 0.000) 22.138 12.398 ( 27.024 -36.938 0.000) 45.768 12.953 ( -28.334 -37.789 0.000) 47.231 16.455 ( 7.798 28.280 0.000) 29.335 16.587 ( -5.394 25.835 0.000) 26.392 ======================= 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| 1.432 ( 15.510 15.510 0.000) 21.934 1.978 ( 13.553 13.553 0.000) 19.167 2.239 ( 7.685 7.685 0.000) 10.868 2.243 ( 5.542 5.542 0.000) 7.837 2.266 ( 7.530 7.530 0.000) 10.649 2.318 ( 7.607 7.607 0.000) 10.758 2.444 ( 3.507 3.507 0.000) 4.959 2.782 ( -3.031 -3.031 0.000) 4.287 3.538 ( 0.724 0.724 0.000) 1.024 4.144 ( -0.551 -0.551 0.000) 0.779 4.731 ( 13.301 13.301 0.000) 18.811 5.333 ( 5.976 5.976 0.000) 8.451 10.686 ( -7.016 -7.016 0.000) 9.922 11.225 ( -1.832 -1.832 0.000) 2.590 12.668 ( -24.932 -24.932 0.000) 35.259 13.961 ( -28.295 -28.295 0.000) 40.015 16.229 ( 20.687 20.687 0.000) 29.255 16.838 ( 10.540 10.540 0.000) 14.906 ======================= 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| 1.745 ( 14.819 13.366 0.000) 19.956 2.075 ( -0.414 19.399 0.000) 19.403 2.257 ( 1.194 16.518 0.000) 16.561 2.385 ( 2.890 2.684 0.000) 3.944 2.472 ( 15.845 3.719 0.000) 16.276 2.563 ( 8.334 -1.806 0.000) 8.527 2.594 ( 10.388 -0.357 0.000) 10.394 2.752 ( 2.052 -1.059 0.000) 2.309 3.511 ( -3.020 1.908 0.000) 3.572 4.032 ( -8.766 6.214 0.000) 10.745 5.052 ( 16.668 4.975 0.000) 17.395 5.458 ( 6.206 6.653 0.000) 9.098 10.659 ( 3.525 -16.949 0.000) 17.312 11.236 ( 3.488 -8.325 0.000) 9.026 12.163 ( -25.178 -21.410 0.000) 33.050 13.387 ( -29.423 -32.857 0.000) 44.105 16.574 ( 14.306 22.754 0.000) 26.878 17.000 ( 5.762 14.417 0.000) 15.526 ======================= 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| 1.959 ( 5.747 15.427 0.000) 16.462 2.053 ( -1.277 19.233 0.000) 19.276 2.362 ( 9.843 11.505 0.000) 15.140 2.428 ( 1.973 2.376 0.000) 3.088 2.590 ( -2.080 0.068 0.000) 2.081 2.762 ( 7.302 1.056 0.000) 7.378 2.783 ( 12.092 0.350 0.000) 12.097 2.886 ( 7.778 -0.623 0.000) 7.803 3.443 ( -2.859 4.964 0.000) 5.729 3.834 ( -10.702 7.635 0.000) 13.147 5.347 ( 12.459 2.664 0.000) 12.741 5.564 ( 4.044 5.441 0.000) 6.779 10.793 ( 9.244 -19.432 0.000) 21.518 11.387 ( 12.237 -18.817 0.000) 22.446 11.691 ( -21.890 -18.910 0.000) 28.927 12.797 ( -29.675 -35.278 0.000) 46.099 16.810 ( 9.668 23.400 0.000) 25.318 17.069 ( 1.238 17.860 0.000) 17.903 ======================= 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| 2.013 ( 1.130 18.125 0.000) 18.160 2.031 ( -0.922 19.008 0.000) 19.030 2.471 ( 2.411 1.217 0.000) 2.701 2.517 ( -1.109 -0.484 0.000) 1.210 2.617 ( 10.024 7.674 0.000) 12.624 2.782 ( -4.436 2.199 0.000) 4.951 2.975 ( 5.236 0.641 0.000) 5.275 2.994 ( 2.696 -0.239 0.000) 2.707 3.453 ( 4.996 7.444 0.000) 8.965 3.620 ( -10.415 7.785 0.000) 13.003 5.536 ( 6.416 2.568 0.000) 6.911 5.603 ( -0.445 3.704 0.000) 3.730 11.010 ( 12.615 -17.627 0.000) 21.676 11.303 ( -17.042 -17.408 0.000) 24.361 11.727 ( 21.632 -29.454 0.000) 36.544 12.223 ( -27.532 -34.713 0.000) 44.306 16.966 ( 6.108 22.641 0.000) 23.450 17.054 ( -2.683 20.693 0.000) 20.866 ======================= 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| 2.019 ( 13.411 13.411 0.000) 18.966 2.383 ( 2.313 2.313 0.000) 3.271 2.393 ( 7.296 7.296 0.000) 10.318 2.522 ( 6.345 6.345 0.000) 8.973 2.538 ( 1.868 1.868 0.000) 2.642 2.614 ( 4.250 4.250 0.000) 6.010 2.646 ( 11.083 11.083 0.000) 15.674 2.770 ( 4.065 4.065 0.000) 5.749 3.529 ( 0.082 0.082 0.000) 0.115 4.047 ( -3.923 -3.923 0.000) 5.549 5.221 ( 10.958 10.958 0.000) 15.497 5.583 ( 5.595 5.595 0.000) 7.912 10.433 ( -5.172 -5.172 0.000) 7.314 11.118 ( -3.704 -3.704 0.000) 5.238 11.721 ( -22.318 -22.318 0.000) 31.562 12.740 ( -32.020 -32.020 0.000) 45.284 16.953 ( 15.563 15.563 0.000) 22.009 17.235 ( 9.201 9.201 0.000) 13.013 ======================= 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| 2.241 ( 7.981 12.559 0.000) 14.881 2.372 ( -0.529 10.593 0.000) 10.606 2.479 ( 1.159 4.538 0.000) 4.684 2.525 ( -0.153 3.113 0.000) 3.117 2.637 ( 4.615 5.363 0.000) 7.076 2.747 ( 6.618 -0.854 0.000) 6.673 2.880 ( 11.099 7.695 0.000) 13.505 2.909 ( 7.827 3.724 0.000) 8.668 3.527 ( 0.322 3.487 0.000) 3.502 3.915 ( -8.587 0.519 0.000) 8.603 5.441 ( 10.325 6.495 0.000) 12.198 5.668 ( 2.773 4.800 0.000) 5.544 10.450 ( 6.383 -13.111 0.000) 14.582 11.099 ( 2.254 -11.287 0.000) 11.510 11.300 ( -19.683 -19.702 0.000) 27.849 12.124 ( -29.558 -32.152 0.000) 43.674 17.202 ( 9.724 16.139 0.000) 18.842 17.367 ( 4.118 12.086 0.000) 12.769 ======================= 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| 2.334 ( 2.264 13.338 0.000) 13.529 2.360 ( -0.779 12.777 0.000) 12.800 2.495 ( 0.811 2.237 0.000) 2.379 2.513 ( -0.932 0.645 0.000) 1.133 2.752 ( 5.842 4.963 0.000) 7.666 2.818 ( 0.003 0.869 0.000) 0.869 3.029 ( 3.712 4.366 0.000) 5.731 3.036 ( 3.675 5.687 0.000) 6.771 3.577 ( 5.353 4.815 0.000) 7.200 3.731 ( -9.285 3.318 0.000) 9.860 5.609 ( 6.221 4.538 0.000) 7.700 5.684 ( -1.386 4.226 0.000) 4.447 10.654 ( 13.131 -16.601 0.000) 21.167 10.945 ( -16.071 -17.612 0.000) 23.842 11.235 ( 12.138 -20.612 0.000) 23.921 11.591 ( -23.215 -28.740 0.000) 36.945 17.347 ( 4.966 15.718 0.000) 16.484 17.402 ( -0.546 14.313 0.000) 14.323 ======================= 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| 2.427 ( 5.174 5.174 0.000) 7.317 2.445 ( 0.896 0.896 0.000) 1.267 2.562 ( 2.317 2.317 0.000) 3.277 2.613 ( 4.087 4.087 0.000) 5.780 2.733 ( 4.163 4.163 0.000) 5.888 2.761 ( 3.061 3.061 0.000) 4.329 3.032 ( 7.435 7.435 0.000) 10.515 3.052 ( 8.549 8.549 0.000) 12.090 3.584 ( 2.443 2.443 0.000) 3.455 3.869 ( -4.569 -4.569 0.000) 6.462 5.583 ( 7.099 7.099 0.000) 10.040 5.743 ( 2.477 2.477 0.000) 3.502 10.310 ( -0.748 -0.748 0.000) 1.057 10.926 ( -5.817 -5.817 0.000) 8.226 10.934 ( -16.599 -16.599 0.000) 23.475 11.531 ( -27.037 -27.037 0.000) 38.236 17.457 ( 9.693 9.693 0.000) 13.708 17.550 ( 6.398 6.398 0.000) 9.048 ======================= 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| 2.459 ( 0.553 0.590 0.000) 0.809 2.465 ( 0.108 0.850 0.000) 0.857 2.609 ( 1.767 7.670 0.000) 7.871 2.633 ( -0.626 7.862 0.000) 7.887 2.811 ( 3.050 1.813 0.000) 3.548 2.826 ( 1.782 0.526 0.000) 1.858 3.157 ( 4.321 7.378 0.000) 8.550 3.176 ( 2.944 7.372 0.000) 7.938 3.645 ( 4.265 2.186 0.000) 4.793 3.755 ( -6.299 -0.655 0.000) 6.333 5.703 ( 4.639 4.553 0.000) 6.501 5.759 ( -0.972 3.062 0.000) 3.212 10.406 ( 9.495 -7.477 0.000) 12.086 10.641 ( -13.262 -12.262 0.000) 18.062 10.890 ( 3.033 -14.120 0.000) 14.442 11.083 ( -16.801 -22.084 0.000) 27.749 17.594 ( 4.129 9.195 0.000) 10.080 17.624 ( 1.064 8.096 0.000) 8.165 ======================= 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| 2.463 ( 0.148 0.148 0.000) 0.209 2.467 ( -0.177 -0.177 0.000) 0.250 2.711 ( 2.420 2.420 0.000) 3.423 2.722 ( 1.369 1.369 0.000) 1.936 2.846 ( 1.453 1.453 0.000) 2.054 2.848 ( 1.185 1.185 0.000) 1.676 3.279 ( 4.000 4.000 0.000) 5.658 3.290 ( 3.141 3.141 0.000) 4.443 3.677 ( 1.581 1.581 0.000) 2.235 3.719 ( -2.460 -2.460 0.000) 3.479 5.776 ( 2.500 2.500 0.000) 3.536 5.796 ( 0.479 0.479 0.000) 0.678 10.364 ( 2.669 2.669 0.000) 3.775 10.463 ( -6.370 -6.370 0.000) 9.008 10.690 ( -5.076 -5.076 0.000) 7.179 10.741 ( -10.946 -10.946 0.000) 15.481 17.717 ( 3.301 3.301 0.000) 4.668 17.727 ( 2.309 2.309 0.000) 3.266 ======================= 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| 0.205 ( -0.000 0.000 8.448) 8.448 0.205 ( 0.000 0.000 8.448) 8.448 0.307 ( -0.000 0.000 12.558) 12.558 1.513 ( 0.000 0.000 -3.115) 3.115 1.513 ( 0.000 -0.000 -3.115) 3.115 1.861 ( 0.000 0.000 1.763) 1.763 1.861 ( 0.000 0.000 1.763) 1.763 2.676 ( 0.000 -0.000 -3.223) 3.223 3.611 ( 0.000 0.000 1.145) 1.145 3.612 ( 0.000 0.000 -0.077) 0.077 3.612 ( 0.000 0.000 -0.077) 0.077 5.411 ( 0.000 0.000 0.177) 0.177 11.166 ( 0.000 0.000 0.208) 0.208 11.166 ( 0.000 -0.000 0.208) 0.208 11.355 ( 0.000 0.000 -0.017) 0.017 15.733 ( 0.000 0.000 0.019) 0.019 15.733 ( 0.000 0.000 0.019) 0.019 16.642 ( -0.000 -0.000 0.016) 0.016 ======================= 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| 0.345 ( 7.198 0.000 7.999) 10.761 0.530 ( 20.961 0.000 3.701) 21.285 0.851 ( 38.614 0.000 1.891) 38.661 1.496 ( -1.692 0.000 -3.037) 3.477 1.687 ( 14.268 0.000 -1.267) 14.324 1.883 ( 2.526 0.000 1.518) 2.947 2.242 ( 14.153 0.000 -12.634) 18.972 2.698 ( 6.054 0.000 -5.987) 8.515 3.352 ( -10.304 0.000 3.194) 10.787 3.600 ( -1.164 0.000 -0.067) 1.166 3.912 ( 17.572 0.000 4.202) 18.067 5.349 ( -4.895 0.000 -0.417) 4.913 11.252 ( 8.608 0.000 0.179) 8.609 11.340 ( -1.425 0.000 0.029) 1.425 12.685 ( 84.765 0.000 -50.090) 98.459 15.495 ( -34.783 0.000 9.210) 35.982 15.683 ( -5.081 0.000 0.017) 5.081 16.111 ( -17.759 0.000 14.609) 22.996 ======================= 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| 0.610 ( 18.150 0.000 1.719) 18.231 0.891 ( 14.154 0.000 2.830) 14.434 1.447 ( -3.165 0.000 -2.760) 4.199 1.575 ( 33.156 0.000 0.249) 33.157 1.980 ( 7.680 0.000 0.847) 7.726 2.024 ( 18.424 0.000 0.192) 18.425 2.339 ( 0.776 0.000 -3.213) 3.305 2.916 ( 12.101 0.000 -9.387) 15.315 3.185 ( -6.652 0.000 2.049) 6.960 3.565 ( -2.342 0.000 -0.039) 2.343 4.314 ( 22.010 0.000 5.210) 22.618 5.241 ( -5.428 0.000 -0.397) 5.442 11.304 ( -1.968 0.000 0.103) 1.970 11.502 ( 16.348 0.000 0.103) 16.348 13.841 ( 31.491 0.000 -20.811) 37.746 14.672 ( -33.840 0.000 6.958) 34.548 15.532 ( -10.060 0.000 0.012) 10.060 16.040 ( 1.596 0.000 2.963) 3.365 ======================= 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| 1.020 ( 22.353 0.000 -0.550) 22.360 1.076 ( 4.928 0.000 2.462) 5.509 1.373 ( -4.185 0.000 -2.246) 4.750 2.117 ( 18.779 0.000 -1.781) 18.863 2.192 ( 13.167 0.000 0.247) 13.169 2.370 ( 12.006 0.000 0.452) 12.014 2.399 ( 11.597 0.000 0.881) 11.630 2.977 ( -6.071 0.000 0.845) 6.129 3.204 ( 7.599 0.000 -6.683) 10.120 3.507 ( -3.572 0.000 -0.007) 3.572 4.751 ( 21.171 0.000 4.769) 21.701 5.165 ( -1.280 0.000 -0.092) 1.283 11.272 ( -0.970 0.000 0.099) 0.975 11.891 ( 22.464 0.000 0.010) 22.464 13.614 ( -35.404 0.000 6.025) 35.913 14.705 ( 20.633 0.000 -10.252) 23.040 15.284 ( -14.826 0.000 -0.001) 14.826 16.065 ( 0.193 0.000 0.386) 0.431 ======================= 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| 1.119 ( 0.208 0.000 1.758) 1.770 1.285 ( -4.493 0.000 -1.589) 4.766 1.479 ( 23.490 0.000 -1.195) 23.520 2.289 ( 3.445 0.000 -1.477) 3.748 2.473 ( 14.345 0.000 0.036) 14.345 2.628 ( 12.222 0.000 0.738) 12.244 2.673 ( 10.547 0.000 1.932) 10.723 2.856 ( -3.329 0.000 -0.101) 3.331 3.288 ( -0.329 0.000 -4.424) 4.437 3.422 ( -4.922 0.000 0.018) 4.922 5.130 ( 16.232 0.000 3.579) 16.622 5.214 ( 6.346 0.000 -0.122) 6.347 11.278 ( 1.884 0.000 -0.062) 1.885 12.381 ( 26.468 0.000 -0.068) 26.468 12.917 ( -32.992 0.000 2.334) 33.075 14.945 ( -19.238 0.000 -0.025) 19.238 15.071 ( 15.745 0.000 -3.898) 16.220 16.035 ( -3.387 0.000 -0.209) 3.393 ======================= 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| 1.110 ( -0.609 0.000 0.974) 1.149 1.201 ( -3.879 0.000 -0.935) 3.990 1.941 ( 22.681 0.000 -1.299) 22.718 2.349 ( 3.137 0.000 -0.331) 3.154 2.638 ( -5.688 0.000 1.562) 5.898 2.744 ( 12.767 0.000 -0.001) 12.767 2.835 ( 3.861 0.000 -0.185) 3.866 2.950 ( 7.804 0.000 -0.912) 7.857 3.204 ( -6.480 0.000 -1.459) 6.642 3.309 ( -6.482 0.000 0.027) 6.482 5.360 ( 8.922 0.000 -0.225) 8.924 5.409 ( 9.787 0.000 2.339) 10.062 11.359 ( 6.536 0.000 -0.345) 6.545 12.324 ( -26.555 0.000 0.295) 26.557 12.929 ( 28.242 0.000 -0.111) 28.243 14.523 ( -23.103 0.000 -0.059) 23.103 15.345 ( 12.202 0.000 -1.245) 12.265 15.931 ( -6.862 0.000 -0.206) 6.865 ======================= 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| 1.108 ( 0.564 0.000 0.281) 0.630 1.137 ( -2.393 0.000 -0.330) 2.416 2.354 ( 16.266 0.000 -0.892) 16.291 2.422 ( 4.496 0.000 0.609) 4.537 2.537 ( -2.326 0.000 0.036) 2.326 2.741 ( -12.672 0.000 -1.787) 12.797 2.976 ( 10.499 0.000 0.006) 10.499 3.070 ( 4.058 0.000 -0.083) 4.059 3.120 ( -1.838 0.000 0.403) 1.881 3.163 ( -8.337 0.000 0.020) 8.337 5.504 ( 4.839 0.000 0.165) 4.842 5.531 ( 2.337 0.000 1.241) 2.646 11.547 ( 12.599 0.000 -0.578) 12.612 11.866 ( -19.488 0.000 -0.485) 19.494 13.491 ( 28.003 0.000 -0.116) 28.003 14.031 ( -26.147 0.000 -0.094) 26.147 15.570 ( 10.645 0.000 -0.324) 10.650 15.769 ( -9.268 0.000 -0.128) 9.269 ======================= 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| 0.385 ( 6.420 6.420 4.889) 10.312 0.731 ( 16.697 16.697 2.130) 23.709 1.126 ( 23.558 23.558 1.228) 33.338 1.616 ( 4.900 4.900 -3.529) 7.776 1.699 ( 7.275 7.275 0.159) 10.290 1.907 ( 2.391 2.391 1.826) 3.843 2.333 ( 3.682 3.682 -7.722) 9.313 2.783 ( 9.370 9.370 -9.475) 16.290 3.236 ( -7.111 -7.111 2.180) 10.290 3.781 ( 8.147 8.147 0.259) 11.525 3.927 ( 7.026 7.026 5.493) 11.353 5.310 ( -3.625 -3.625 -0.499) 5.151 11.119 ( -2.406 -2.406 0.504) 3.440 11.327 ( -1.279 -1.279 -0.225) 1.823 13.441 ( 49.979 49.979 -39.640) 81.038 15.195 ( -30.025 -30.025 14.114) 44.746 15.531 ( -10.156 -10.156 -0.039) 14.362 16.113 ( 3.041 3.041 6.546) 7.832 ======================= 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| 0.631 ( 17.194 3.958 0.439) 17.649 1.066 ( 14.509 14.909 1.899) 20.890 1.599 ( -2.172 13.423 -2.441) 13.815 1.629 ( 23.944 7.124 -0.345) 24.983 1.991 ( 13.441 0.235 0.900) 13.473 2.024 ( 14.011 0.268 1.009) 14.050 2.352 ( -0.145 0.745 -2.444) 2.559 2.991 ( 6.174 4.415 -6.004) 9.678 3.134 ( -0.027 -0.571 -1.939) 2.021 3.772 ( -3.905 17.615 1.371) 18.095 4.276 ( 21.939 -3.702 4.611) 22.722 5.227 ( -4.044 -1.203 -0.250) 4.227 11.201 ( 6.484 -15.614 1.095) 16.942 11.319 ( 3.426 -4.541 -0.930) 5.764 14.057 ( -4.543 3.933 -1.326) 6.153 14.704 ( 0.131 12.402 -8.364) 14.960 15.307 ( -12.886 -17.547 0.027) 21.770 16.202 ( 4.695 11.772 1.786) 12.799 ======================= 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| 1.017 ( 20.334 2.044 -1.271) 20.476 1.258 ( 5.032 16.142 2.148) 17.044 1.545 ( -2.399 14.862 -1.889) 15.173 2.037 ( 16.861 -2.663 -1.333) 17.122 2.278 ( 15.406 3.579 -0.087) 15.817 2.353 ( 10.617 -1.525 0.282) 10.730 2.391 ( 10.672 -0.595 0.770) 10.716 2.936 ( -6.069 -3.472 1.186) 7.091 3.270 ( 7.156 6.394 -6.558) 11.623 3.676 ( -5.559 14.944 0.897) 15.970 4.716 ( 21.459 -3.291 4.138) 22.101 5.179 ( 0.006 1.512 -0.068) 1.513 11.224 ( -0.782 -5.824 0.484) 5.896 11.587 ( 19.748 -23.093 -0.435) 30.388 13.502 ( -35.192 -11.497 5.651) 37.451 15.007 ( -14.371 -19.171 -0.729) 23.970 15.057 ( 17.960 26.225 -8.240) 32.836 16.273 ( 2.037 15.924 0.304) 16.056 ======================= 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| 1.282 ( 1.215 13.726 0.533) 13.790 1.351 ( 4.425 7.434 -0.383) 8.659 1.597 ( 13.435 11.504 -1.380) 17.741 2.275 ( 6.083 -0.595 -1.155) 6.220 2.479 ( 12.232 0.200 -0.410) 12.240 2.616 ( 12.044 -1.138 0.610) 12.113 2.664 ( 10.696 -0.858 1.913) 10.899 2.829 ( -2.406 -2.198 -0.164) 3.263 3.331 ( -1.351 4.004 -3.728) 5.636 3.553 ( -6.706 11.886 0.387) 13.653 5.103 ( 16.970 -2.487 3.218) 17.451 5.243 ( 6.273 2.962 -0.216) 6.941 11.228 ( 1.663 -5.292 0.090) 5.547 12.037 ( 24.969 -28.682 -0.211) 38.029 12.825 ( -31.975 -9.173 2.037) 33.327 14.632 ( -21.023 -26.300 -0.124) 33.670 15.407 ( 15.082 28.554 -3.392) 32.470 16.276 ( -1.795 19.200 -0.072) 19.284 ======================= 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 ( -0.696 15.151 0.621) 15.180 1.336 ( -2.543 12.631 -0.524) 12.895 1.985 ( 21.343 4.535 -1.358) 21.861 2.355 ( 3.401 0.687 -0.206) 3.476 2.629 ( -5.082 -0.696 1.495) 5.343 2.743 ( 11.691 -0.244 -0.401) 11.701 2.829 ( 5.439 -0.635 0.004) 5.476 2.935 ( 7.872 -1.284 -0.736) 8.010 3.239 ( -6.455 3.395 -1.181) 7.389 3.410 ( -7.688 9.305 0.063) 12.070 5.372 ( 9.818 0.136 0.961) 9.866 5.403 ( 8.738 0.655 0.925) 8.811 11.304 ( 6.283 -5.585 -0.260) 8.411 12.247 ( -25.922 -7.603 0.232) 27.015 12.562 ( 27.443 -31.386 -0.116) 41.692 14.178 ( -24.497 -29.377 -0.122) 38.251 15.670 ( 11.721 27.627 -1.152) 30.032 16.202 ( -5.459 22.097 -0.088) 22.762 ======================= 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| 1.270 ( 0.275 14.933 0.215) 14.937 1.291 ( -1.769 14.208 -0.153) 14.319 2.377 ( 14.752 2.323 -0.872) 14.960 2.433 ( 5.421 1.201 0.653) 5.591 2.534 ( -2.328 -0.232 0.101) 2.342 2.735 ( -11.178 -0.353 -1.675) 11.309 2.991 ( 8.820 0.573 0.092) 8.839 3.048 ( 2.824 -1.577 -0.005) 3.234 3.159 ( -0.279 4.535 0.204) 4.549 3.251 ( -7.970 7.714 -0.069) 11.092 5.511 ( 4.180 0.683 0.277) 4.245 5.526 ( 2.850 -0.277 1.011) 3.036 11.487 ( 12.317 -6.033 -0.513) 13.725 11.799 ( -19.101 -6.648 -0.449) 20.230 13.116 ( 28.003 -32.264 -0.088) 42.721 13.665 ( -26.934 -31.493 -0.098) 41.440 15.884 ( 9.940 26.410 -0.326) 28.220 16.065 ( -8.178 24.562 -0.089) 25.888 ======================= 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| 0.810 ( 13.740 13.740 -1.292) 19.474 1.390 ( 16.132 16.132 1.048) 22.838 1.852 ( 13.088 13.088 -1.104) 18.543 1.870 ( 7.469 7.469 -3.840) 11.239 2.033 ( 8.818 8.818 2.571) 12.732 2.056 ( 5.090 5.090 1.925) 7.452 2.360 ( 0.342 0.342 -1.553) 1.627 2.959 ( -4.560 -4.560 1.101) 6.542 3.269 ( 9.548 9.548 -7.382) 15.389 4.147 ( 3.443 3.443 5.224) 7.141 4.210 ( 12.691 12.691 0.616) 17.958 5.207 ( -0.326 -0.326 -0.054) 0.464 10.963 ( -5.529 -5.529 1.216) 7.913 11.272 ( -1.338 -1.338 -0.805) 2.057 13.759 ( -26.371 -26.371 7.475) 38.036 14.929 ( -20.025 -20.025 -0.139) 28.319 15.187 ( 27.612 27.612 -12.054) 40.867 16.425 ( 9.999 9.999 0.694) 14.157 ======================= 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| 1.141 ( 18.409 10.343 -1.913) 21.202 1.635 ( 6.724 20.000 1.503) 21.154 1.887 ( -1.238 18.169 -1.858) 18.306 2.068 ( 11.618 6.012 -1.140) 13.131 2.287 ( 15.092 -1.719 1.504) 15.264 2.327 ( 13.273 -1.187 0.065) 13.326 2.394 ( 6.207 1.104 -0.489) 6.324 2.863 ( -4.886 -3.641 1.164) 6.203 3.413 ( 4.121 6.687 -4.761) 9.185 4.013 ( -8.545 16.487 2.385) 18.723 4.645 ( 22.135 -2.437 2.243) 22.382 5.231 ( 3.109 3.859 -0.085) 4.956 10.959 ( 3.343 -17.774 1.249) 18.128 11.290 ( 4.499 -6.354 -0.936) 7.842 13.169 ( -31.202 -21.228 3.814) 37.931 14.509 ( -22.389 -26.873 -0.159) 34.978 15.672 ( 20.716 29.744 -5.865) 36.718 16.588 ( 6.214 14.751 0.223) 16.008 ======================= 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| 1.486 ( 13.951 10.181 -1.754) 17.360 1.682 ( -0.145 20.882 1.574) 20.942 1.896 ( 4.270 17.278 -1.331) 17.848 2.296 ( 7.279 3.139 -0.762) 7.963 2.471 ( 11.577 -0.916 -0.373) 11.619 2.587 ( 11.370 -1.684 0.183) 11.495 2.641 ( 10.939 -1.316 1.674) 11.144 2.784 ( -1.073 -2.137 -0.174) 2.398 3.423 ( -2.827 4.619 -2.306) 5.886 3.831 ( -9.654 14.304 1.042) 17.289 5.049 ( 18.057 -2.201 2.003) 18.300 5.330 ( 6.432 5.642 -0.203) 8.558 11.032 ( 3.683 -15.768 0.595) 16.204 11.494 ( 15.984 -20.890 -0.490) 26.309 12.562 ( -29.209 -16.961 1.318) 33.802 14.035 ( -25.230 -32.154 -0.170) 40.871 16.019 ( 14.527 30.172 -2.486) 33.579 16.668 ( 1.889 18.936 0.102) 19.030 ======================= 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| 1.621 ( 1.501 17.296 -0.823) 17.381 1.666 ( -1.229 19.928 1.008) 19.991 2.125 ( 16.807 9.444 -1.432) 19.331 2.382 ( 3.347 2.053 -0.017) 3.926 2.616 ( -3.975 -0.579 1.505) 4.290 2.737 ( 10.433 -0.045 -0.788) 10.462 2.808 ( 7.711 -1.345 0.151) 7.829 2.905 ( 8.024 -1.595 -0.536) 8.198 3.330 ( -5.204 5.453 -0.646) 7.565 3.634 ( -10.098 11.938 0.209) 15.637 5.349 ( 11.915 -1.205 1.409) 12.059 5.462 ( 6.126 4.448 -0.114) 7.571 11.127 ( 6.498 -12.716 -0.039) 14.280 11.893 ( 23.313 -31.938 -0.106) 39.541 12.027 ( -24.266 -14.358 0.109) 28.196 13.509 ( -27.496 -35.885 -0.132) 45.209 16.266 ( 10.647 29.729 -0.982) 31.594 16.664 ( -2.192 22.671 0.070) 22.776 ======================= 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| 1.630 ( 0.235 19.637 -0.105) 19.639 1.642 ( -0.980 19.884 0.363) 19.911 2.435 ( 7.030 2.688 -0.269) 7.531 2.483 ( 12.157 4.419 -0.167) 12.936 2.529 ( -3.507 -0.111 0.534) 3.549 2.737 ( -8.403 0.864 -1.331) 8.552 2.984 ( 6.365 -0.896 0.114) 6.429 3.016 ( 2.603 -1.581 -0.018) 3.045 3.293 ( 3.063 8.092 -0.017) 8.652 3.435 ( -9.549 10.006 -0.116) 13.832 5.517 ( 4.893 0.269 0.757) 4.959 5.546 ( 1.747 2.198 0.231) 2.817 11.307 ( 11.848 -12.146 -0.355) 16.971 11.604 ( -18.126 -12.807 -0.350) 22.197 12.398 ( 27.025 -36.870 -0.008) 45.713 12.952 ( -28.284 -37.740 -0.055) 47.162 16.451 ( 8.068 28.288 -0.320) 29.418 16.586 ( -5.504 25.866 -0.032) 26.445 ======================= 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| 1.406 ( 15.590 15.590 -2.025) 22.141 1.992 ( 13.628 13.628 1.200) 19.311 2.189 ( 8.500 8.500 -2.968) 12.381 2.239 ( 6.849 6.849 -0.387) 9.694 2.298 ( 6.899 6.899 1.394) 9.856 2.332 ( 5.334 5.334 1.149) 7.630 2.438 ( 4.589 4.589 -0.513) 6.510 2.794 ( -3.279 -3.279 0.951) 4.733 3.503 ( 2.016 2.016 -2.628) 3.878 4.184 ( -1.410 -1.410 3.045) 3.640 4.736 ( 13.152 13.152 0.360) 18.603 5.331 ( 5.980 5.980 -0.126) 8.457 10.699 ( -7.220 -7.220 1.033) 10.262 11.217 ( -1.651 -1.651 -0.628) 2.418 12.692 ( -25.943 -25.943 1.862) 36.736 13.959 ( -28.282 -28.282 -0.156) 39.997 16.189 ( 22.003 22.003 -3.236) 31.284 16.841 ( 10.543 10.543 0.216) 14.912 ======================= 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| 1.724 ( 15.188 13.485 -1.656) 20.378 2.092 ( -0.458 19.306 1.354) 19.358 2.240 ( 1.524 16.282 -1.367) 16.411 2.385 ( 2.402 3.776 -0.171) 4.478 2.471 ( 15.774 3.054 -0.023) 16.067 2.554 ( 10.449 -1.362 -0.156) 10.539 2.619 ( 9.790 -0.686 1.440) 9.919 2.749 ( 0.687 -1.135 -0.213) 1.343 3.497 ( -2.250 2.549 -1.094) 3.571 4.050 ( -9.734 6.185 1.446) 11.623 5.059 ( 16.752 4.244 0.532) 17.290 5.457 ( 6.285 6.773 -0.056) 9.240 10.666 ( 3.200 -17.113 0.606) 17.421 11.232 ( 3.710 -8.090 -0.312) 8.905 12.171 ( -25.719 -21.756 0.629) 33.693 13.385 ( -29.399 -32.821 -0.129) 44.063 16.554 ( 15.028 23.214 -1.646) 27.702 17.003 ( 5.754 14.472 0.227) 15.575 ======================= 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| 1.948 ( 6.334 15.479 -0.791) 16.743 2.066 ( -1.565 19.153 0.969) 19.241 2.344 ( 9.524 11.651 -1.312) 15.105 2.428 ( 2.374 2.299 -0.068) 3.305 2.610 ( -2.217 0.110 1.632) 2.755 2.756 ( 7.189 1.473 -0.608) 7.364 2.784 ( 11.782 0.043 0.073) 11.782 2.881 ( 8.077 -0.503 -0.392) 8.102 3.439 ( -2.519 5.149 -0.262) 5.738 3.838 ( -11.193 7.651 0.329) 13.563 5.354 ( 12.401 2.162 0.534) 12.600 5.565 ( 4.139 5.577 0.087) 6.945 10.794 ( 8.956 -19.451 0.084) 21.414 11.388 ( 12.406 -18.655 0.027) 22.403 11.691 ( -22.126 -18.915 0.033) 29.109 12.796 ( -29.618 -35.229 -0.066) 46.025 16.800 ( 10.062 23.520 -0.790) 25.594 17.071 ( 1.170 17.900 0.172) 17.939 ======================= 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| 2.012 ( 1.517 18.194 -0.063) 18.257 2.037 ( -1.269 18.978 0.453) 19.025 2.473 ( 2.836 1.274 0.196) 3.115 2.519 ( 0.175 -0.202 0.024) 0.268 2.615 ( 8.302 7.386 -0.047) 11.112 2.774 ( -4.479 2.553 -0.742) 5.209 2.975 ( 5.260 0.543 -0.026) 5.288 2.993 ( 2.814 -0.284 -0.094) 2.830 3.452 ( 4.941 7.446 -0.070) 8.936 3.618 ( -10.507 7.800 -0.110) 13.086 5.541 ( 6.319 2.351 0.399) 6.754 5.606 ( -0.349 3.718 0.240) 3.742 11.008 ( 12.537 -17.561 -0.211) 21.577 11.300 ( -17.117 -17.302 -0.205) 24.340 11.729 ( 21.616 -29.328 0.147) 36.434 12.224 ( -27.450 -34.637 0.051) 44.195 16.962 ( 6.348 22.657 -0.300) 23.532 17.054 ( -2.829 20.704 0.004) 20.897 ======================= 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| 2.001 ( 13.648 13.648 -1.375) 19.350 2.392 ( 2.069 2.069 0.671) 3.002 2.404 ( 7.297 7.297 1.038) 10.372 2.511 ( 6.564 6.564 -0.941) 9.331 2.525 ( 3.606 3.606 -0.787) 5.161 2.632 ( 2.543 2.543 1.187) 3.787 2.649 ( 10.974 10.974 0.192) 15.520 2.766 ( 4.186 4.186 -0.334) 5.930 3.525 ( 0.407 0.407 -0.372) 0.685 4.060 ( -4.432 -4.432 0.975) 6.343 5.220 ( 10.867 10.867 -0.078) 15.369 5.584 ( 5.712 5.712 0.148) 8.079 10.436 ( -5.385 -5.385 0.288) 7.620 11.119 ( -3.496 -3.496 0.053) 4.944 11.724 ( -22.463 -22.463 0.243) 31.768 12.739 ( -31.988 -31.988 -0.074) 45.237 16.940 ( 15.880 15.880 -1.034) 22.482 17.239 ( 9.191 9.191 0.265) 13.000 ======================= 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| 2.229 ( 8.382 12.441 -0.850) 15.026 2.384 ( -0.701 10.157 0.873) 10.218 2.478 ( 0.992 5.073 -0.039) 5.170 2.530 ( 0.667 5.181 0.309) 5.233 2.638 ( 3.837 3.565 0.276) 5.245 2.741 ( 6.707 -1.169 -0.517) 6.827 2.880 ( 10.989 7.814 0.025) 13.484 2.907 ( 7.857 3.894 -0.128) 8.770 3.527 ( 0.430 3.591 -0.049) 3.617 3.918 ( -8.940 0.400 0.246) 8.952 5.441 ( 10.413 6.300 -0.037) 12.171 5.672 ( 2.807 4.882 0.274) 5.638 10.450 ( 6.238 -13.180 -0.013) 14.582 11.103 ( 2.362 -11.120 0.316) 11.372 11.301 ( -19.738 -19.616 0.103) 27.828 12.124 ( -29.495 -32.128 -0.005) 43.614 17.195 ( 9.957 16.254 -0.604) 19.070 17.370 ( 4.033 12.067 0.189) 12.725 ======================= 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| 2.331 ( 2.683 13.004 -0.194) 13.279 2.366 ( -1.171 12.625 0.381) 12.685 2.497 ( 1.165 2.385 0.233) 2.665 2.522 ( -1.175 1.249 0.699) 1.852 2.746 ( 5.812 4.815 -0.436) 7.560 2.813 ( -0.030 0.883 -0.399) 0.969 3.028 ( 3.714 4.380 -0.119) 5.744 3.035 ( 3.638 5.692 -0.106) 6.756 3.576 ( 5.300 4.878 -0.019) 7.203 3.730 ( -9.336 3.359 -0.067) 9.922 5.610 ( 6.322 4.420 0.124) 7.715 5.687 ( -1.440 4.221 0.254) 4.467 10.652 ( 13.153 -16.537 -0.120) 21.130 10.945 ( -16.157 -17.462 -0.004) 23.790 11.239 ( 12.066 -20.504 0.351) 23.793 11.593 ( -23.080 -28.700 0.154) 36.830 17.344 ( 5.156 15.740 -0.269) 16.565 17.402 ( -0.694 14.299 0.002) 14.316 ======================= 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| 2.414 ( 5.292 5.292 -0.822) 7.529 2.449 ( 0.935 0.935 0.080) 1.325 2.585 ( 2.273 2.273 1.893) 3.730 2.626 ( 4.071 4.071 1.142) 5.869 2.723 ( 4.168 4.168 -0.902) 5.963 2.747 ( 3.131 3.131 -1.207) 4.589 3.031 ( 7.387 7.387 -0.070) 10.447 3.052 ( 8.476 8.476 0.051) 11.986 3.585 ( 2.506 2.506 0.081) 3.545 3.870 ( -4.652 -4.652 0.064) 6.579 5.581 ( 7.145 7.145 -0.133) 10.105 5.747 ( 2.457 2.457 0.325) 3.491 10.309 ( -0.744 -0.744 -0.075) 1.055 10.932 ( -5.767 -5.767 0.499) 8.171 10.937 ( -16.512 -16.512 0.260) 23.354 11.531 ( -27.014 -27.014 0.021) 38.203 17.452 ( 9.811 9.811 -0.420) 13.881 17.552 ( 6.324 6.324 0.113) 8.944 ======================= 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| 2.458 ( 0.697 0.846 -0.055) 1.097 2.464 ( 0.223 0.916 -0.126) 0.951 2.622 ( 1.337 7.580 1.088) 7.774 2.642 ( -0.670 8.024 0.792) 8.091 2.803 ( 3.219 1.684 -0.696) 3.699 2.819 ( 1.901 0.298 -0.606) 2.017 3.156 ( 4.302 7.353 -0.135) 8.520 3.175 ( 2.870 7.342 -0.099) 7.884 3.646 ( 4.239 2.292 0.121) 4.821 3.756 ( -6.255 -0.565 0.038) 6.280 5.703 ( 4.768 4.540 0.023) 6.584 5.762 ( -1.078 3.025 0.221) 3.219 10.406 ( 9.629 -7.349 0.028) 12.113 10.644 ( -13.364 -12.075 0.269) 18.013 10.896 ( 2.901 -14.128 0.440) 14.429 11.085 ( -16.638 -22.128 0.152) 27.686 17.591 ( 4.251 9.226 -0.227) 10.161 17.624 ( 0.953 8.061 -0.038) 8.117 ======================= 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| 2.464 ( 0.172 0.172 0.045) 0.247 2.467 ( -0.140 -0.140 0.034) 0.201 2.723 ( 2.324 2.324 1.032) 3.445 2.733 ( 1.334 1.334 0.992) 2.131 2.836 ( 1.469 1.469 -0.820) 2.233 2.839 ( 1.247 1.247 -0.855) 1.960 3.277 ( 3.964 3.964 -0.191) 5.609 3.287 ( 3.090 3.090 -0.187) 4.374 3.680 ( 1.625 1.625 0.265) 2.314 3.722 ( -2.358 -2.358 0.206) 3.341 5.776 ( 2.546 2.546 0.055) 3.601 5.798 ( 0.422 0.422 0.143) 0.614 10.367 ( 2.881 2.881 0.298) 4.086 10.469 ( -6.320 -6.320 0.515) 8.953 10.694 ( -5.250 -5.250 0.300) 7.430 10.742 ( -10.939 -10.939 0.069) 15.470 17.715 ( 3.341 3.341 -0.170) 4.728 17.726 ( 2.266 2.266 -0.102) 3.206 ======================= 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| 0.340 ( 0.000 0.000 3.485) 3.485 0.340 ( 0.000 0.000 3.485) 3.485 0.506 ( -0.000 0.000 5.077) 5.077 1.453 ( 0.000 0.000 -1.799) 1.799 1.453 ( -0.000 0.000 -1.799) 1.799 1.892 ( 0.000 0.000 0.853) 0.853 1.892 ( -0.000 0.000 0.853) 0.853 2.610 ( 0.000 0.000 -2.027) 2.027 3.610 ( 0.000 0.000 -0.048) 0.048 3.610 ( -0.000 0.000 -0.048) 0.048 3.633 ( 0.000 0.000 0.641) 0.641 5.414 ( 0.000 0.000 0.109) 0.109 11.170 ( 0.000 -0.000 0.129) 0.129 11.170 ( 0.000 0.000 0.129) 0.129 11.355 ( 0.000 -0.000 -0.011) 0.011 15.734 ( 0.000 -0.000 0.012) 0.012 15.734 ( 0.000 -0.000 0.012) 0.012 16.642 ( 0.000 -0.000 0.010) 0.010 ======================= 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| 0.487 ( 1.340 0.000 3.958) 4.179 0.604 ( 19.289 0.000 2.288) 19.424 0.886 ( 36.405 0.000 0.992) 36.419 1.435 ( -1.710 0.000 -1.859) 2.525 1.650 ( 16.860 0.000 -1.431) 16.921 1.911 ( 2.133 0.000 0.762) 2.265 2.084 ( 13.821 0.000 -2.756) 14.094 2.612 ( 2.069 0.000 -2.152) 2.985 3.390 ( -9.645 0.000 0.730) 9.672 3.599 ( -1.143 0.000 -0.041) 1.144 3.968 ( 20.264 0.000 1.180) 20.298 5.345 ( -5.547 0.000 -0.035) 5.547 11.255 ( 8.550 0.000 0.110) 8.551 11.341 ( -1.357 0.000 0.005) 1.357 12.117 ( 75.568 0.000 -9.821) 76.203 15.571 ( -23.083 0.000 1.013) 23.106 15.683 ( -5.084 0.000 0.011) 5.084 16.281 ( -22.681 0.000 2.886) 22.864 ======================= 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| 0.643 ( 14.333 0.000 1.016) 14.369 0.953 ( 14.123 0.000 2.111) 14.279 1.387 ( -3.092 0.000 -2.035) 3.702 1.579 ( 31.626 0.000 0.056) 31.626 1.996 ( 7.000 0.000 0.469) 7.015 2.027 ( 19.657 0.000 0.040) 19.657 2.279 ( 5.625 0.000 -1.687) 5.873 2.764 ( 12.666 0.000 -3.888) 13.249 3.213 ( -8.573 0.000 0.638) 8.597 3.564 ( -2.310 0.000 -0.024) 2.310 4.402 ( 22.639 0.000 2.300) 22.756 5.234 ( -5.149 0.000 -0.186) 5.152 11.306 ( -1.920 0.000 0.043) 1.921 11.504 ( 16.256 0.000 0.063) 16.256 13.521 ( 58.484 0.000 -7.664) 58.984 14.759 ( -48.980 0.000 1.741) 49.011 15.532 ( -10.069 0.000 0.008) 10.069 16.084 ( -1.873 0.000 0.946) 2.098 ======================= 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| 1.008 ( 21.182 0.000 -0.369) 21.185 1.137 ( 4.628 0.000 2.419) 5.222 1.317 ( -3.829 0.000 -2.286) 4.459 2.080 ( 16.687 0.000 -1.142) 16.726 2.197 ( 12.788 0.000 0.149) 12.789 2.392 ( 13.908 0.000 1.210) 13.960 2.408 ( 12.950 0.000 -0.135) 12.951 3.001 ( 1.533 0.000 1.338) 2.035 3.069 ( 1.737 0.000 -4.607) 4.923 3.506 ( -3.541 0.000 -0.004) 3.541 4.839 ( 20.667 0.000 2.474) 20.814 5.163 ( -1.229 0.000 -0.055) 1.230 11.274 ( -1.048 0.000 0.037) 1.048 11.891 ( 22.373 0.000 0.006) 22.373 13.761 ( -42.505 0.000 5.713) 42.888 14.478 ( 32.059 0.000 -7.969) 33.035 15.284 ( -14.845 0.000 -0.001) 14.845 16.070 ( -0.765 0.000 0.073) 0.769 ======================= 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| 1.168 ( -0.683 0.000 2.403) 2.499 1.240 ( -3.721 0.000 -2.300) 4.375 1.455 ( 23.249 0.000 -0.728) 23.261 2.260 ( 4.794 0.000 -0.853) 4.870 2.473 ( 14.254 0.000 0.022) 14.254 2.650 ( 12.169 0.000 0.892) 12.201 2.704 ( 12.734 0.000 0.693) 12.753 2.858 ( -7.699 0.000 0.246) 7.703 3.198 ( 2.938 0.000 -2.852) 4.095 3.423 ( -4.904 0.000 0.011) 4.905 5.197 ( 10.469 0.000 1.687) 10.604 5.213 ( 10.785 0.000 0.262) 10.788 11.277 ( 1.647 0.000 -0.058) 1.648 12.380 ( 26.405 0.000 -0.042) 26.405 12.966 ( -36.192 0.000 1.545) 36.225 14.944 ( -19.268 0.000 -0.016) 19.268 14.992 ( 20.090 0.000 -2.457) 20.240 16.030 ( -3.520 0.000 -0.151) 3.523 ======================= 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| 1.139 ( -1.674 0.000 1.554) 2.284 1.173 ( -2.937 0.000 -1.530) 3.312 1.916 ( 22.765 0.000 -0.734) 22.777 2.341 ( 3.941 0.000 -0.281) 3.951 2.677 ( -7.267 0.000 1.521) 7.425 2.744 ( 12.762 0.000 -0.001) 12.762 2.818 ( 1.912 0.000 -1.048) 2.180 2.937 ( 8.866 0.000 -0.161) 8.867 3.176 ( -3.530 0.000 -0.867) 3.635 3.310 ( -6.482 0.000 0.016) 6.482 5.357 ( 8.775 0.000 -0.054) 8.775 5.454 ( 8.909 0.000 1.312) 9.005 11.352 ( 6.241 0.000 -0.223) 6.245 12.330 ( -27.878 0.000 0.190) 27.879 12.926 ( 28.219 0.000 -0.069) 28.219 14.521 ( -23.140 0.000 -0.036) 23.140 15.320 ( 13.765 0.000 -0.767) 13.787 15.927 ( -6.755 0.000 -0.127) 6.756 ======================= 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| 1.116 ( -0.366 0.000 0.464) 0.591 1.128 ( -1.512 0.000 -0.495) 1.591 2.340 ( 18.776 0.000 -0.308) 18.779 2.426 ( 4.704 0.000 -0.095) 4.705 2.545 ( -5.180 0.000 0.535) 5.208 2.701 ( -12.822 0.000 -1.389) 12.897 2.976 ( 10.513 0.000 0.003) 10.513 3.071 ( 4.541 0.000 0.074) 4.542 3.126 ( -1.609 0.000 0.132) 1.614 3.163 ( -8.349 0.000 0.012) 8.349 5.509 ( 5.581 0.000 0.168) 5.584 5.555 ( 1.252 0.000 0.691) 1.429 11.536 ( 12.479 0.000 -0.359) 12.484 11.856 ( -19.861 0.000 -0.299) 19.864 13.488 ( 28.014 0.000 -0.072) 28.014 14.030 ( -26.179 0.000 -0.058) 26.179 15.563 ( 11.108 0.000 -0.200) 11.110 15.766 ( -9.270 0.000 -0.079) 9.271 ======================= 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| 0.477 ( 1.835 1.835 2.645) 3.706 0.776 ( 15.561 15.561 1.397) 22.051 1.151 ( 22.192 22.192 0.727) 31.393 1.549 ( 4.681 4.681 -1.953) 6.902 1.697 ( 9.504 9.504 -0.228) 13.443 1.937 ( 2.364 2.364 0.789) 3.435 2.201 ( 8.232 8.232 -3.281) 12.096 2.654 ( 5.754 5.754 -2.883) 8.633 3.262 ( -7.629 -7.629 0.520) 10.801 3.786 ( 8.416 8.416 0.164) 11.903 4.007 ( 8.336 8.336 1.805) 11.926 5.303 ( -3.736 -3.736 -0.137) 5.285 11.128 ( -2.121 -2.121 0.188) 3.005 11.325 ( -1.491 -1.491 -0.019) 2.108 12.920 ( 60.061 60.061 -10.631) 85.602 15.345 ( -29.199 -29.199 2.490) 41.368 15.530 ( -10.207 -10.207 -0.024) 14.435 16.204 ( -2.129 -2.129 1.867) 3.543 ======================= 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| 0.640 ( 14.320 1.907 0.271) 14.449 1.107 ( 15.016 13.434 1.355) 20.193 1.547 ( -2.170 13.747 -1.703) 14.021 1.621 ( 22.725 6.253 -0.235) 23.571 2.017 ( 16.846 0.407 1.093) 16.887 2.037 ( 10.593 1.652 0.085) 10.721 2.305 ( 2.811 1.803 -1.376) 3.612 2.866 ( 13.702 9.902 -3.660) 17.297 3.122 ( -6.633 -6.002 0.002) 8.945 3.792 ( -3.925 18.958 0.501) 19.367 4.357 ( 22.000 -4.473 2.162) 22.554 5.222 ( -3.771 -0.999 -0.128) 3.904 11.223 ( 7.875 -16.166 0.614) 17.993 11.301 ( 1.890 -3.670 -0.509) 4.159 14.026 ( 42.645 37.398 -1.112) 56.731 14.567 ( -38.941 -16.320 -3.342) 42.355 15.307 ( -12.964 -17.792 -0.024) 22.014 16.228 ( 2.873 10.737 0.567) 11.129 ======================= 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| 0.992 ( 19.497 1.147 -0.741) 19.545 1.307 ( 4.990 15.318 1.760) 16.206 1.500 ( -1.857 15.447 -1.669) 15.648 2.010 ( 16.517 -2.547 -0.822) 16.732 2.271 ( 11.634 3.667 -0.337) 12.203 2.376 ( 12.332 -1.535 1.369) 12.502 2.396 ( 13.368 -1.076 -0.340) 13.416 2.969 ( -6.604 -3.843 1.562) 7.799 3.138 ( 9.970 8.113 -4.370) 13.576 3.690 ( -6.021 16.076 0.354) 17.170 4.793 ( 21.013 -4.363 2.197) 21.574 5.178 ( -0.044 1.535 -0.040) 1.536 11.233 ( -1.262 -4.846 0.243) 5.013 11.579 ( 20.100 -23.914 -0.216) 31.239 13.627 ( -41.206 -13.514 4.254) 43.573 14.867 ( 29.575 32.626 -5.963) 44.438 15.009 ( -16.959 -22.425 -0.127) 28.116 16.277 ( 1.451 15.879 0.080) 15.945 ======================= 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| 1.289 ( 4.806 7.161 0.055) 8.624 1.348 ( 0.267 13.898 0.124) 13.902 1.568 ( 13.937 11.301 -0.915) 17.966 2.251 ( 7.002 -0.194 -0.699) 7.039 2.472 ( 12.507 -0.280 -0.227) 12.512 2.637 ( 12.327 -1.332 0.854) 12.428 2.692 ( 12.759 -1.105 0.561) 12.819 2.829 ( -6.511 -2.322 0.129) 6.914 3.258 ( 1.448 5.435 -2.216) 6.046 3.560 ( -7.042 12.418 0.145) 14.276 5.168 ( 16.096 -3.314 2.011) 16.556 5.237 ( 6.020 2.968 -0.293) 6.718 11.230 ( 1.316 -4.959 0.033) 5.130 12.033 ( 25.091 -28.878 -0.112) 38.255 12.867 ( -34.738 -9.803 1.306) 36.118 14.629 ( -21.045 -26.406 -0.075) 33.767 15.338 ( 18.667 29.419 -2.119) 34.906 16.274 ( -1.887 19.399 -0.058) 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| 1.292 ( -1.209 13.677 0.693) 13.748 1.322 ( -2.069 14.213 -0.631) 14.377 1.959 ( 21.485 4.454 -0.758) 21.955 2.349 ( 4.114 0.880 -0.217) 4.213 2.667 ( -6.284 -0.755 1.555) 6.517 2.730 ( 10.266 -1.062 -0.655) 10.342 2.822 ( 5.338 -0.024 -0.473) 5.359 2.924 ( 8.773 -1.187 -0.189) 8.855 3.216 ( -4.167 3.912 -0.677) 5.755 3.411 ( -7.875 9.381 0.020) 12.248 5.382 ( 8.181 2.441 0.127) 8.538 5.430 ( 9.513 -2.079 1.002) 9.789 11.299 ( 5.956 -5.415 -0.169) 8.051 12.252 ( -27.090 -7.718 0.152) 28.169 12.560 ( 27.506 -31.380 -0.075) 41.729 14.176 ( -24.478 -29.439 -0.075) 38.286 15.647 ( 13.070 27.777 -0.710) 30.707 16.201 ( -5.422 22.269 -0.054) 22.920 ======================= 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| 1.276 ( -0.226 14.612 0.225) 14.615 1.287 ( -1.291 14.721 -0.186) 14.779 2.365 ( 17.983 2.521 -0.235) 18.161 2.436 ( 4.974 0.993 -0.169) 5.075 2.545 ( -5.181 -0.000 0.616) 5.217 2.697 ( -11.343 -0.122 -1.316) 11.419 2.993 ( 8.984 0.724 0.053) 9.013 3.048 ( 3.253 -1.614 0.034) 3.632 3.163 ( -0.264 4.283 0.094) 4.293 3.250 ( -7.992 7.627 -0.042) 11.047 5.517 ( 4.664 0.927 0.195) 4.759 5.546 ( 2.071 -0.748 0.593) 2.280 11.477 ( 12.181 -5.906 -0.318) 13.541 11.790 ( -19.420 -6.577 -0.278) 20.506 13.114 ( 28.009 -32.208 -0.054) 42.684 13.663 ( -26.912 -31.482 -0.060) 41.417 15.877 ( 10.396 26.408 -0.201) 28.382 16.063 ( -8.256 24.622 -0.055) 25.970 ======================= 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| 0.783 ( 12.536 12.536 -0.830) 17.748 1.412 ( 16.008 16.008 0.748) 22.651 1.801 ( 7.647 7.647 -1.943) 10.988 1.834 ( 12.644 12.644 -0.482) 17.888 2.081 ( 9.173 9.173 1.416) 13.049 2.085 ( 4.971 4.971 0.654) 7.061 2.330 ( 0.897 0.897 -0.920) 1.567 2.992 ( -4.420 -4.420 1.716) 6.482 3.125 ( 11.649 11.649 -4.725) 17.138 4.222 ( 12.719 12.719 0.381) 17.992 4.237 ( 2.935 2.935 2.389) 4.788 5.206 ( -0.230 -0.230 -0.034) 0.327 10.986 ( -5.272 -5.272 0.669) 7.486 11.256 ( -1.555 -1.555 -0.420) 2.239 13.934 ( -32.198 -32.198 6.338) 45.974 14.926 ( -20.062 -20.062 -0.086) 28.372 14.928 ( 36.732 36.732 -8.758) 52.680 16.435 ( 9.454 9.454 0.235) 13.373 ======================= 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| 1.102 ( 18.299 9.927 -1.175) 20.852 1.669 ( 7.367 19.429 1.233) 20.815 1.845 ( -0.260 17.740 -1.470) 17.802 2.047 ( 11.379 6.572 -0.613) 13.155 2.305 ( 14.699 -0.330 0.078) 14.703 2.344 ( 7.592 -0.877 1.474) 7.783 2.378 ( 11.494 -0.175 -0.984) 11.537 2.889 ( -5.415 -3.930 0.883) 6.749 3.323 ( 6.794 8.922 -2.630) 11.519 4.054 ( -9.813 18.080 1.064) 20.599 4.689 ( 22.206 -4.755 1.324) 22.748 5.230 ( 2.970 3.803 -0.052) 4.826 10.984 ( 3.099 -17.884 0.768) 18.167 11.271 ( 4.564 -6.008 -0.578) 7.568 13.249 ( -34.812 -23.597 2.501) 42.131 14.506 ( -22.411 -26.909 -0.097) 35.019 15.553 ( 25.717 32.980 -3.696) 41.985 16.591 ( 6.034 14.751 0.093) 15.938 ======================= 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| 1.452 ( 14.662 10.082 -0.968) 17.821 1.715 ( -0.761 20.728 1.063) 20.770 1.867 ( 4.589 17.338 -0.981) 17.962 2.280 ( 8.140 3.478 -0.491) 8.866 2.462 ( 11.105 -0.518 -0.294) 11.121 2.601 ( 12.602 -2.156 0.665) 12.802 2.664 ( 12.640 -1.572 0.393) 12.743 2.783 ( -4.658 -2.159 0.042) 5.134 3.380 ( -0.884 6.011 -1.268) 6.207 3.849 ( -10.606 14.957 0.497) 18.342 5.089 ( 17.646 -3.704 1.233) 18.072 5.325 ( 6.341 5.769 -0.158) 8.574 11.044 ( 2.872 -15.277 0.355) 15.549 11.485 ( 16.558 -21.125 -0.292) 26.843 12.589 ( -31.021 -17.765 0.827) 35.757 14.032 ( -25.219 -32.144 -0.104) 40.857 15.968 ( 16.789 31.112 -1.540) 35.387 16.670 ( 1.858 19.098 0.057) 19.189 ======================= 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| 1.608 ( 2.391 16.897 -0.344) 17.069 1.683 ( -1.952 20.389 0.473) 20.488 2.098 ( 16.931 9.443 -0.786) 19.402 2.380 ( 3.841 2.146 -0.124) 4.401 2.653 ( -4.796 -0.539 1.556) 5.071 2.716 ( 8.882 -0.081 -1.004) 8.939 2.809 ( 8.506 -1.235 -0.102) 8.596 2.895 ( 8.691 -1.533 -0.239) 8.828 3.318 ( -3.977 5.928 -0.356) 7.147 3.637 ( -10.626 12.107 0.095) 16.109 5.379 ( 11.274 -2.157 0.954) 11.518 5.459 ( 6.338 4.712 -0.165) 7.899 11.126 ( 6.031 -12.467 -0.029) 13.849 11.891 ( 23.537 -31.921 -0.057) 39.661 12.029 ( -25.057 -14.475 0.060) 28.938 13.507 ( -27.430 -35.845 -0.079) 45.136 16.246 ( 11.629 29.918 -0.605) 32.104 16.666 ( -2.239 22.809 0.043) 22.918 ======================= 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| 1.629 ( 0.655 19.514 -0.022) 19.525 1.648 ( -1.389 20.190 0.182) 20.239 2.437 ( 13.046 4.007 0.416) 13.654 2.466 ( 7.659 2.232 -0.986) 8.039 2.550 ( -5.062 0.843 0.862) 5.203 2.707 ( -8.433 1.429 -1.050) 8.618 2.987 ( 6.393 -0.970 0.099) 6.467 3.015 ( 2.952 -1.660 -0.036) 3.387 3.293 ( 2.982 7.975 -0.011) 8.515 3.433 ( -9.628 9.987 -0.076) 13.873 5.533 ( 4.212 -0.122 0.532) 4.248 5.550 ( 2.266 2.238 0.075) 3.186 11.300 ( 11.680 -11.971 -0.221) 16.726 11.597 ( -18.326 -12.683 -0.218) 22.288 12.398 ( 27.028 -36.758 -0.005) 45.625 12.951 ( -28.207 -37.658 -0.032) 47.051 16.444 ( 8.504 28.302 -0.197) 29.553 16.586 ( -5.682 25.917 -0.020) 26.533 ======================= 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| 1.366 ( 15.760 15.760 -1.241) 22.322 2.023 ( 14.161 14.161 1.288) 20.068 2.131 ( 8.719 8.719 -1.942) 12.482 2.231 ( 7.886 7.886 -0.254) 11.156 2.317 ( 6.568 6.568 0.422) 9.298 2.357 ( 2.040 2.040 0.878) 3.016 2.425 ( 6.969 6.969 -0.509) 9.869 2.813 ( -3.708 -3.708 0.621) 5.280 3.454 ( 3.801 3.801 -1.409) 5.557 4.242 ( -2.427 -2.427 1.639) 3.803 4.743 ( 12.910 12.910 0.223) 18.259 5.329 ( 5.983 5.983 -0.077) 8.462 10.720 ( -7.538 -7.538 0.633) 10.679 11.204 ( -1.368 -1.368 -0.384) 1.973 12.730 ( -27.634 -27.634 1.174) 39.098 13.956 ( -28.260 -28.260 -0.097) 39.966 16.123 ( 24.145 24.145 -2.007) 34.206 16.845 ( 10.577 10.577 0.121) 14.959 ======================= 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| 1.691 ( 15.842 13.644 -0.975) 20.930 2.123 ( -1.048 19.468 1.216) 19.534 2.209 ( 2.371 15.956 -1.164) 16.173 2.378 ( 2.640 4.714 -0.299) 5.411 2.472 ( 14.953 2.852 0.011) 15.222 2.558 ( 12.202 -1.673 0.303) 12.320 2.640 ( 10.863 -0.468 0.473) 10.884 2.746 ( -2.055 -1.370 -0.062) 2.470 3.476 ( -1.158 3.465 -0.595) 3.701 4.078 ( -11.133 6.278 0.804) 12.806 5.070 ( 16.890 3.042 0.339) 17.165 5.456 ( 6.405 6.982 -0.038) 9.474 10.678 ( 2.675 -17.379 0.374) 17.588 11.226 ( 4.069 -7.708 -0.193) 8.718 12.184 ( -26.605 -22.321 0.391) 34.730 13.383 ( -29.358 -32.763 -0.079) 43.993 16.520 ( 16.197 23.957 -1.018) 28.937 17.008 ( 5.747 14.563 0.138) 15.657 ======================= 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| 1.933 ( 7.289 15.447 -0.427) 17.086 2.085 ( -2.162 19.190 0.585) 19.321 2.319 ( 9.648 12.015 -0.711) 15.425 2.425 ( 2.587 2.117 -0.146) 3.346 2.647 ( -3.133 -0.114 1.356) 3.416 2.739 ( 6.800 1.896 -0.734) 7.098 2.785 ( 12.166 -0.018 -0.016) 12.166 2.873 ( 8.509 -0.331 -0.211) 8.518 3.434 ( -2.020 5.418 -0.145) 5.784 3.844 ( -11.941 7.704 0.180) 14.212 5.365 ( 12.303 1.332 0.340) 12.380 5.566 ( 4.293 5.820 0.046) 7.232 10.796 ( 8.490 -19.481 0.051) 21.251 11.388 ( 12.679 -18.394 0.017) 22.340 11.692 ( -22.512 -18.922 0.018) 29.408 12.795 ( -29.523 -35.150 -0.038) 45.904 16.784 ( 10.700 23.713 -0.488) 26.020 17.075 ( 1.062 17.964 0.106) 17.995 ======================= 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| 2.011 ( 2.035 18.223 -0.015) 18.336 2.046 ( -1.745 19.002 0.253) 19.084 2.480 ( 3.168 0.981 0.341) 3.334 2.514 ( 3.478 1.190 -0.326) 3.691 2.617 ( 4.580 6.264 0.194) 7.763 2.757 ( -4.432 3.231 -0.564) 5.514 2.975 ( 5.259 0.362 0.009) 5.271 2.991 ( 3.005 -0.333 -0.076) 3.025 3.451 ( 4.847 7.447 -0.043) 8.886 3.616 ( -10.644 7.826 -0.073) 13.211 5.549 ( 6.153 1.989 0.251) 6.472 5.611 ( -0.184 3.755 0.145) 3.762 11.003 ( 12.408 -17.454 -0.132) 21.415 11.296 ( -17.239 -17.133 -0.130) 24.305 11.732 ( 21.595 -29.123 0.091) 36.256 12.225 ( -27.318 -34.512 0.035) 44.015 16.956 ( 6.735 22.684 -0.185) 23.663 17.054 ( -3.066 20.723 0.002) 20.948 ======================= 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| 1.974 ( 14.065 14.065 -0.799) 19.908 2.403 ( 1.560 1.560 0.237) 2.218 2.431 ( 7.284 7.284 1.193) 10.370 2.486 ( 6.876 6.876 -1.124) 9.789 2.515 ( 5.424 5.424 -0.153) 7.673 2.652 ( 0.771 0.771 0.525) 1.210 2.652 ( 10.855 10.855 0.109) 15.352 2.759 ( 4.473 4.473 -0.211) 6.329 3.518 ( 0.882 0.882 -0.204) 1.264 4.079 ( -5.205 -5.205 0.580) 7.383 5.218 ( 10.720 10.720 -0.048) 15.161 5.587 ( 5.900 5.900 0.091) 8.344 10.442 ( -5.729 -5.729 0.178) 8.104 11.120 ( -3.159 -3.159 0.033) 4.467 11.729 ( -22.699 -22.699 0.151) 32.102 12.738 ( -31.934 -31.934 -0.046) 45.162 16.919 ( 16.393 16.393 -0.640) 23.192 17.244 ( 9.174 9.174 0.163) 12.976 ======================= 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| 2.213 ( 9.052 12.383 -0.454) 15.345 2.400 ( -0.962 8.619 0.435) 8.683 2.480 ( 0.540 7.031 0.211) 7.055 2.531 ( 2.445 8.184 -0.191) 8.544 2.650 ( 1.642 0.589 0.614) 1.850 2.727 ( 7.501 -1.637 -0.596) 7.701 2.881 ( 10.815 8.002 0.017) 13.454 2.905 ( 7.885 4.140 -0.069) 8.906 3.526 ( 0.593 3.749 -0.026) 3.796 3.923 ( -9.501 0.227 0.147) 9.505 5.440 ( 10.557 5.981 -0.021) 12.133 5.677 ( 2.862 5.015 0.168) 5.777 10.450 ( 6.001 -13.293 -0.008) 14.585 11.109 ( 2.537 -10.849 0.195) 11.143 11.303 ( -19.831 -19.476 0.062) 27.795 12.124 ( -29.390 -32.092 -0.002) 43.517 17.183 ( 10.335 16.439 -0.373) 19.421 17.373 ( 3.896 12.036 0.117) 12.652 ======================= 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| 2.328 ( 3.226 12.621 -0.092) 13.027 2.372 ( -1.690 12.172 0.186) 12.291 2.503 ( 1.622 2.899 0.221) 3.330 2.536 ( -1.374 2.093 0.417) 2.538 2.738 ( 5.661 4.465 -0.270) 7.215 2.804 ( -0.035 0.929 -0.291) 0.974 3.025 ( 3.711 4.382 -0.071) 5.743 3.033 ( 3.581 5.711 -0.065) 6.741 3.576 ( 5.212 4.980 -0.012) 7.209 3.729 ( -9.416 3.431 -0.043) 10.022 5.613 ( 6.484 4.227 0.077) 7.740 5.692 ( -1.527 4.214 0.156) 4.485 10.650 ( 13.185 -16.434 -0.076) 21.069 10.945 ( -16.299 -17.221 -0.006) 23.711 11.246 ( 11.953 -20.327 0.219) 23.582 11.596 ( -22.860 -28.635 0.099) 36.641 17.338 ( 5.464 15.776 -0.166) 16.697 17.402 ( -0.932 14.276 0.001) 14.307 ======================= 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| 2.400 ( 5.820 5.820 -0.342) 8.237 2.448 ( 0.766 0.766 -0.052) 1.084 2.630 ( 1.814 1.814 1.847) 3.161 2.658 ( 3.987 3.987 1.684) 5.884 2.696 ( 4.234 4.234 -1.536) 6.182 2.715 ( 3.529 3.529 -1.493) 5.209 3.030 ( 7.308 7.308 -0.043) 10.334 3.053 ( 8.356 8.356 0.032) 11.817 3.586 ( 2.606 2.606 0.051) 3.686 3.871 ( -4.782 -4.782 0.042) 6.762 5.578 ( 7.218 7.218 -0.082) 10.208 5.754 ( 2.427 2.427 0.200) 3.438 10.308 ( -0.741 -0.741 -0.047) 1.048 10.943 ( -5.685 -5.685 0.309) 8.045 10.943 ( -16.372 -16.372 0.161) 23.155 11.531 ( -26.976 -26.976 0.013) 38.150 17.444 ( 10.002 10.002 -0.259) 14.147 17.554 ( 6.203 6.203 0.070) 8.773 ======================= 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| 2.457 ( 0.865 1.379 0.037) 1.628 2.461 ( 0.415 0.827 -0.136) 0.935 2.646 ( 0.513 7.654 0.805) 7.713 2.659 ( -0.825 8.557 0.572) 8.616 2.787 ( 3.713 1.220 -0.578) 3.951 2.805 ( 2.146 -0.229 -0.459) 2.206 3.153 ( 4.270 7.309 -0.084) 8.465 3.173 ( 2.749 7.293 -0.062) 7.794 3.649 ( 4.199 2.464 0.075) 4.869 3.756 ( -6.186 -0.416 0.025) 6.200 5.704 ( 4.977 4.518 0.014) 6.721 5.767 ( -1.248 2.965 0.136) 3.220 10.407 ( 9.839 -7.146 0.013) 12.160 10.650 ( -13.537 -11.771 0.163) 17.940 10.905 ( 2.692 -14.136 0.276) 14.393 11.088 ( -16.366 -22.201 0.097) 27.582 17.586 ( 4.450 9.276 -0.140) 10.289 17.623 ( 0.774 8.005 -0.023) 8.043 ======================= 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| 2.465 ( 0.179 0.179 0.040) 0.256 2.468 ( -0.051 -0.051 0.009) 0.073 2.749 ( 2.149 2.149 1.054) 3.217 2.759 ( 1.214 1.214 1.086) 2.032 2.814 ( 1.558 1.558 -0.981) 2.411 2.816 ( 1.368 1.368 -0.946) 2.154 3.273 ( 3.907 3.907 -0.119) 5.527 3.284 ( 3.007 3.007 -0.115) 4.254 3.686 ( 1.698 1.698 0.164) 2.407 3.726 ( -2.196 -2.196 0.129) 3.108 5.777 ( 2.620 2.620 0.034) 3.705 5.801 ( 0.329 0.329 0.088) 0.474 10.373 ( 3.224 3.224 0.178) 4.564 10.480 ( -6.239 -6.239 0.318) 8.829 10.700 ( -5.530 -5.530 0.192) 7.823 10.743 ( -10.927 -10.927 0.043) 15.453 17.711 ( 3.406 3.406 -0.105) 4.819 17.724 ( 2.196 2.196 -0.063) 3.106 =================== 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 10.0 274.124 274.124 12.187 0.000 0.000 0.000 3/15210 20.0 103.365 103.365 4.297 -0.000 0.000 0.000 3/15210 30.0 64.102 64.102 2.251 -0.000 -0.000 0.000 3/15210 40.0 46.865 46.865 1.501 -0.000 -0.000 0.000 3/15210 50.0 37.085 37.085 1.133 -0.000 -0.000 0.000 3/15210 60.0 30.789 30.789 0.916 -0.000 -0.000 0.000 3/15210 70.0 26.421 26.421 0.773 -0.000 -0.000 0.000 3/15210 80.0 23.226 23.226 0.671 -0.000 -0.000 0.000 3/15210 90.0 20.791 20.791 0.596 -0.000 -0.000 0.000 3/15210 100.0 18.871 18.871 0.538 -0.000 -0.000 0.000 3/15210 110.0 17.313 17.313 0.491 -0.000 -0.000 0.000 3/15210 120.0 16.020 16.020 0.453 -0.000 -0.000 0.000 3/15210 130.0 14.924 14.924 0.422 -0.000 -0.000 0.000 3/15210 140.0 13.982 13.982 0.395 -0.000 -0.000 0.000 3/15210 150.0 13.159 13.159 0.372 -0.000 -0.000 0.000 3/15210 160.0 12.434 12.434 0.352 -0.000 -0.000 0.000 3/15210 170.0 11.788 11.788 0.334 -0.000 -0.000 0.000 3/15210 180.0 11.209 11.209 0.318 -0.000 -0.000 0.000 3/15210 190.0 10.685 10.685 0.303 -0.000 -0.000 0.000 3/15210 200.0 10.209 10.209 0.290 -0.000 -0.000 0.000 3/15210 210.0 9.775 9.775 0.278 -0.000 -0.000 0.000 3/15210 220.0 9.376 9.376 0.267 -0.000 -0.000 0.000 3/15210 230.0 9.008 9.008 0.257 -0.000 -0.000 0.000 3/15210 240.0 8.668 8.668 0.248 -0.000 -0.000 0.000 3/15210 250.0 8.353 8.353 0.239 -0.000 -0.000 0.000 3/15210 260.0 8.060 8.060 0.231 -0.000 -0.000 0.000 3/15210 270.0 7.786 7.786 0.223 -0.000 -0.000 0.000 3/15210 280.0 7.530 7.530 0.216 -0.000 -0.000 0.000 3/15210 290.0 7.291 7.291 0.209 -0.000 -0.000 0.000 3/15210 300.0 7.065 7.065 0.203 -0.000 -0.000 0.000 3/15210 310.0 6.854 6.854 0.197 -0.000 -0.000 0.000 3/15210 320.0 6.654 6.654 0.192 -0.000 -0.000 0.000 3/15210 330.0 6.465 6.465 0.186 -0.000 -0.000 0.000 3/15210 340.0 6.287 6.287 0.181 -0.000 -0.000 0.000 3/15210 350.0 6.118 6.118 0.176 -0.000 -0.000 0.000 3/15210 360.0 5.958 5.958 0.172 -0.000 -0.000 0.000 3/15210 370.0 5.806 5.806 0.168 -0.000 -0.000 0.000 3/15210 380.0 5.661 5.661 0.164 -0.000 -0.000 0.000 3/15210 390.0 5.523 5.523 0.160 -0.000 -0.000 0.000 3/15210 400.0 5.392 5.392 0.156 -0.000 -0.000 0.000 3/15210 410.0 5.267 5.267 0.152 -0.000 -0.000 0.000 3/15210 420.0 5.147 5.147 0.149 -0.000 0.000 0.000 3/15210 430.0 5.032 5.032 0.146 -0.000 0.000 0.000 3/15210 440.0 4.923 4.923 0.143 -0.000 0.000 0.000 3/15210 450.0 4.818 4.818 0.140 -0.000 0.000 0.000 3/15210 460.0 4.717 4.717 0.137 -0.000 0.000 0.000 3/15210 470.0 4.621 4.621 0.134 -0.000 0.000 0.000 3/15210 480.0 4.528 4.528 0.131 -0.000 0.000 0.000 3/15210 490.0 4.439 4.439 0.129 -0.000 0.000 0.000 3/15210 500.0 4.353 4.353 0.126 -0.000 0.000 0.000 3/15210 510.0 4.270 4.270 0.124 -0.000 0.000 0.000 3/15210 520.0 4.191 4.191 0.122 -0.000 0.000 0.000 3/15210 530.0 4.114 4.114 0.119 -0.000 0.000 0.000 3/15210 540.0 4.040 4.040 0.117 -0.000 0.000 0.000 3/15210 550.0 3.969 3.969 0.115 -0.000 0.000 0.000 3/15210 560.0 3.900 3.900 0.113 -0.000 0.000 0.000 3/15210 570.0 3.834 3.834 0.111 -0.000 0.000 0.000 3/15210 580.0 3.769 3.769 0.109 -0.000 0.000 0.000 3/15210 590.0 3.707 3.707 0.108 -0.000 0.000 0.000 3/15210 600.0 3.647 3.647 0.106 -0.000 0.000 0.000 3/15210 610.0 3.588 3.588 0.104 -0.000 0.000 0.000 3/15210 620.0 3.532 3.532 0.103 -0.000 0.000 0.000 3/15210 630.0 3.477 3.477 0.101 -0.000 0.000 0.000 3/15210 640.0 3.424 3.424 0.099 -0.000 0.000 0.000 3/15210 650.0 3.372 3.372 0.098 -0.000 0.000 0.000 3/15210 660.0 3.322 3.322 0.097 -0.000 0.000 0.000 3/15210 670.0 3.274 3.274 0.095 -0.000 0.000 0.000 3/15210 680.0 3.227 3.227 0.094 -0.000 0.000 0.000 3/15210 690.0 3.181 3.181 0.092 -0.000 0.000 0.000 3/15210 700.0 3.136 3.136 0.091 -0.000 0.000 0.000 3/15210 710.0 3.093 3.093 0.090 -0.000 0.000 0.000 3/15210 720.0 3.051 3.051 0.089 -0.000 0.000 0.000 3/15210 730.0 3.010 3.010 0.088 -0.000 0.000 0.000 3/15210 740.0 2.970 2.970 0.086 -0.000 0.000 0.000 3/15210 750.0 2.931 2.931 0.085 -0.000 0.000 0.000 3/15210 760.0 2.893 2.893 0.084 -0.000 0.000 0.000 3/15210 770.0 2.856 2.856 0.083 -0.000 0.000 0.000 3/15210 780.0 2.820 2.820 0.082 -0.000 0.000 0.000 3/15210 790.0 2.785 2.785 0.081 -0.000 0.000 0.000 3/15210 800.0 2.750 2.750 0.080 -0.000 0.000 0.000 3/15210 810.0 2.717 2.717 0.079 -0.000 0.000 0.000 3/15210 820.0 2.684 2.684 0.078 -0.000 0.000 0.000 3/15210 830.0 2.652 2.652 0.077 -0.000 0.000 0.000 3/15210 840.0 2.621 2.621 0.076 -0.000 0.000 0.000 3/15210 850.0 2.591 2.591 0.075 -0.000 0.000 0.000 3/15210 860.0 2.561 2.561 0.075 -0.000 0.000 0.000 3/15210 870.0 2.532 2.532 0.074 -0.000 0.000 0.000 3/15210 880.0 2.503 2.503 0.073 -0.000 0.000 0.000 3/15210 890.0 2.476 2.476 0.072 -0.000 0.000 0.000 3/15210 900.0 2.448 2.448 0.071 -0.000 0.000 0.000 3/15210 910.0 2.422 2.422 0.070 -0.000 0.000 0.000 3/15210 920.0 2.396 2.396 0.070 -0.000 0.000 0.000 3/15210 930.0 2.370 2.370 0.069 -0.000 0.000 0.000 3/15210 940.0 2.345 2.345 0.068 -0.000 0.000 0.000 3/15210 950.0 2.321 2.321 0.068 -0.000 0.000 0.000 3/15210 960.0 2.297 2.297 0.067 -0.000 0.000 0.000 3/15210 970.0 2.274 2.274 0.066 -0.000 0.000 0.000 3/15210 980.0 2.251 2.251 0.066 -0.000 0.000 0.000 3/15210 990.0 2.228 2.228 0.065 -0.000 0.000 0.000 3/15210 1000.0 2.206 2.206 0.064 -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 23:03:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|