----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:41:04]------------------------- 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 4.036625389999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.036625389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.282558240000000 Atomic positions (fractional): *1 Nd 0.00000000000000 0.50000000000000 0.12497511657954 144.242 2 Nd 0.50000000000000 0.00000000000000 0.87502488342046 144.242 *3 I 0.00000000000000 0.50000000000000 0.67385045190096 126.904 4 I 0.50000000000000 0.00000000000000 0.32614954809904 126.904 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.036625389999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.036625389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.282558240000000 Atomic positions (fractional): *1 Nd 0.00000000000000 0.50000000000000 0.12497511657954 144.242 > 1 2 Nd 0.50000000000000 0.00000000000000 0.87502488342046 144.242 > 2 *3 I 0.00000000000000 0.50000000000000 0.67385045190096 126.904 > 3 4 I 0.50000000000000 0.00000000000000 0.32614954809904 126.904 > 4 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.109876169999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.109876169999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.565116480000000 Atomic positions (fractional): *1 Nd 0.00000000000000 0.16666666666667 0.06248755828977 144.242 > 1 2 Nd 0.33333333333333 0.16666666666667 0.06248755828977 144.242 > 1 3 Nd 0.66666666666667 0.16666666666667 0.06248755828977 144.242 > 1 4 Nd 0.00000000000000 0.50000000000000 0.06248755828977 144.242 > 1 5 Nd 0.33333333333333 0.50000000000000 0.06248755828977 144.242 > 1 6 Nd 0.66666666666667 0.50000000000000 0.06248755828977 144.242 > 1 7 Nd 0.00000000000000 0.83333333333333 0.06248755828977 144.242 > 1 8 Nd 0.33333333333333 0.83333333333333 0.06248755828977 144.242 > 1 9 Nd 0.66666666666667 0.83333333333333 0.06248755828977 144.242 > 1 10 Nd 0.00000000000000 0.16666666666667 0.56248755828977 144.242 > 1 11 Nd 0.33333333333333 0.16666666666667 0.56248755828977 144.242 > 1 12 Nd 0.66666666666667 0.16666666666667 0.56248755828977 144.242 > 1 13 Nd 0.00000000000000 0.50000000000000 0.56248755828977 144.242 > 1 14 Nd 0.33333333333333 0.50000000000000 0.56248755828977 144.242 > 1 15 Nd 0.66666666666667 0.50000000000000 0.56248755828977 144.242 > 1 16 Nd 0.00000000000000 0.83333333333333 0.56248755828977 144.242 > 1 17 Nd 0.33333333333333 0.83333333333333 0.56248755828977 144.242 > 1 18 Nd 0.66666666666667 0.83333333333333 0.56248755828977 144.242 > 1 19 Nd 0.16666666666667 0.00000000000000 0.43751244171023 144.242 > 2 20 Nd 0.50000000000000 0.00000000000000 0.43751244171023 144.242 > 2 21 Nd 0.83333333333333 0.00000000000000 0.43751244171023 144.242 > 2 22 Nd 0.16666666666667 0.33333333333333 0.43751244171023 144.242 > 2 23 Nd 0.50000000000000 0.33333333333333 0.43751244171023 144.242 > 2 24 Nd 0.83333333333333 0.33333333333333 0.43751244171023 144.242 > 2 25 Nd 0.16666666666667 0.66666666666667 0.43751244171023 144.242 > 2 26 Nd 0.50000000000000 0.66666666666667 0.43751244171023 144.242 > 2 27 Nd 0.83333333333333 0.66666666666667 0.43751244171023 144.242 > 2 28 Nd 0.16666666666667 0.00000000000000 0.93751244171023 144.242 > 2 29 Nd 0.50000000000000 0.00000000000000 0.93751244171023 144.242 > 2 30 Nd 0.83333333333333 0.00000000000000 0.93751244171023 144.242 > 2 31 Nd 0.16666666666667 0.33333333333333 0.93751244171023 144.242 > 2 32 Nd 0.50000000000000 0.33333333333333 0.93751244171023 144.242 > 2 33 Nd 0.83333333333333 0.33333333333333 0.93751244171023 144.242 > 2 34 Nd 0.16666666666667 0.66666666666667 0.93751244171023 144.242 > 2 35 Nd 0.50000000000000 0.66666666666667 0.93751244171023 144.242 > 2 36 Nd 0.83333333333333 0.66666666666667 0.93751244171023 144.242 > 2 *37 I 0.00000000000000 0.16666666666667 0.33692522595048 126.904 > 3 38 I 0.33333333333333 0.16666666666667 0.33692522595048 126.904 > 3 39 I 0.66666666666667 0.16666666666667 0.33692522595048 126.904 > 3 40 I 0.00000000000000 0.50000000000000 0.33692522595048 126.904 > 3 41 I 0.33333333333333 0.50000000000000 0.33692522595048 126.904 > 3 42 I 0.66666666666667 0.50000000000000 0.33692522595048 126.904 > 3 43 I 0.00000000000000 0.83333333333333 0.33692522595048 126.904 > 3 44 I 0.33333333333333 0.83333333333333 0.33692522595048 126.904 > 3 45 I 0.66666666666667 0.83333333333333 0.33692522595048 126.904 > 3 46 I 0.00000000000000 0.16666666666667 0.83692522595048 126.904 > 3 47 I 0.33333333333333 0.16666666666667 0.83692522595048 126.904 > 3 48 I 0.66666666666667 0.16666666666667 0.83692522595048 126.904 > 3 49 I 0.00000000000000 0.50000000000000 0.83692522595048 126.904 > 3 50 I 0.33333333333333 0.50000000000000 0.83692522595048 126.904 > 3 51 I 0.66666666666667 0.50000000000000 0.83692522595048 126.904 > 3 52 I 0.00000000000000 0.83333333333333 0.83692522595048 126.904 > 3 53 I 0.33333333333333 0.83333333333333 0.83692522595048 126.904 > 3 54 I 0.66666666666667 0.83333333333333 0.83692522595048 126.904 > 3 55 I 0.16666666666667 0.00000000000000 0.16307477404952 126.904 > 4 56 I 0.50000000000000 0.00000000000000 0.16307477404952 126.904 > 4 57 I 0.83333333333333 0.00000000000000 0.16307477404952 126.904 > 4 58 I 0.16666666666667 0.33333333333333 0.16307477404952 126.904 > 4 59 I 0.50000000000000 0.33333333333333 0.16307477404952 126.904 > 4 60 I 0.83333333333333 0.33333333333333 0.16307477404952 126.904 > 4 61 I 0.16666666666667 0.66666666666667 0.16307477404952 126.904 > 4 62 I 0.50000000000000 0.66666666666667 0.16307477404952 126.904 > 4 63 I 0.83333333333333 0.66666666666667 0.16307477404952 126.904 > 4 64 I 0.16666666666667 0.00000000000000 0.66307477404952 126.904 > 4 65 I 0.50000000000000 0.00000000000000 0.66307477404952 126.904 > 4 66 I 0.83333333333333 0.00000000000000 0.66307477404952 126.904 > 4 67 I 0.16666666666667 0.33333333333333 0.66307477404952 126.904 > 4 68 I 0.50000000000000 0.33333333333333 0.66307477404952 126.904 > 4 69 I 0.83333333333333 0.33333333333333 0.66307477404952 126.904 > 4 70 I 0.16666666666667 0.66666666666667 0.66307477404952 126.904 > 4 71 I 0.50000000000000 0.66666666666667 0.66307477404952 126.904 > 4 72 I 0.83333333333333 0.66666666666667 0.66307477404952 126.904 > 4 *73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 5 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 5 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 5 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 5 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 5 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 5 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 5 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 5 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 5 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 5 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 5 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 5 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 5 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 5 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 5 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 5 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 5 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 6 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 6 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 6 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 6 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 6 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 6 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 6 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 6 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 6 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 6 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 6 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 6 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 6 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 6 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 6 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 6 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2674897 0.0000000 0.0000000 0.0000000 5.2674897 0.0000000 0.0000000 0.0000000 4.3384960 -------------------------- Born effective charges -------------------------- 1 Nd 4.4494098 0.0000000 0.0000000 0.0000000 4.4494098 0.0000000 0.0000000 0.0000000 2.9843420 2 Nd 4.4494098 0.0000000 0.0000000 0.0000000 4.4494098 0.0000000 0.0000000 0.0000000 2.9843420 3 I -1.4722067 0.0000000 0.0000000 0.0000000 -1.4722067 0.0000000 0.0000000 0.0000000 -0.7989782 4 I -1.4722067 0.0000000 0.0000000 0.0000000 -1.4722067 0.0000000 0.0000000 0.0000000 -0.7989782 5 O -2.9772031 0.0000000 0.0000000 0.0000000 -2.9772031 0.0000000 0.0000000 0.0000000 -2.1853638 6 O -2.9772031 0.0000000 0.0000000 0.0000000 -2.9772031 0.0000000 0.0000000 0.0000000 -2.1853638 ---------------------------------------------------------------------------- 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: 0.140 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.145 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:41:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:41:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.036625389999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.036625389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.282558240000000 Atomic positions (fractional): 1 Nd 0.00000000000000 0.50000000000000 0.12497511657954 144.242 2 Nd 0.50000000000000 0.00000000000000 0.87502488342046 144.242 3 I 0.00000000000000 0.50000000000000 0.67385045190096 126.904 4 I 0.50000000000000 0.00000000000000 0.32614954809904 126.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.109876169999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.109876169999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.565116480000000 Atomic positions (fractional): 1 Nd 0.00000000000000 0.16666666666667 0.06248755828977 144.242 > 1 2 Nd 0.33333333333333 0.16666666666667 0.06248755828977 144.242 > 1 3 Nd 0.66666666666667 0.16666666666667 0.06248755828977 144.242 > 1 4 Nd 0.00000000000000 0.50000000000000 0.06248755828977 144.242 > 1 5 Nd 0.33333333333333 0.50000000000000 0.06248755828977 144.242 > 1 6 Nd 0.66666666666667 0.50000000000000 0.06248755828977 144.242 > 1 7 Nd 0.00000000000000 0.83333333333333 0.06248755828977 144.242 > 1 8 Nd 0.33333333333333 0.83333333333333 0.06248755828977 144.242 > 1 9 Nd 0.66666666666667 0.83333333333333 0.06248755828977 144.242 > 1 10 Nd 0.00000000000000 0.16666666666667 0.56248755828977 144.242 > 1 11 Nd 0.33333333333333 0.16666666666667 0.56248755828977 144.242 > 1 12 Nd 0.66666666666667 0.16666666666667 0.56248755828977 144.242 > 1 13 Nd 0.00000000000000 0.50000000000000 0.56248755828977 144.242 > 1 14 Nd 0.33333333333333 0.50000000000000 0.56248755828977 144.242 > 1 15 Nd 0.66666666666667 0.50000000000000 0.56248755828977 144.242 > 1 16 Nd 0.00000000000000 0.83333333333333 0.56248755828977 144.242 > 1 17 Nd 0.33333333333333 0.83333333333333 0.56248755828977 144.242 > 1 18 Nd 0.66666666666667 0.83333333333333 0.56248755828977 144.242 > 1 19 Nd 0.16666666666667 0.00000000000000 0.43751244171023 144.242 > 19 20 Nd 0.50000000000000 0.00000000000000 0.43751244171023 144.242 > 19 21 Nd 0.83333333333333 0.00000000000000 0.43751244171023 144.242 > 19 22 Nd 0.16666666666667 0.33333333333333 0.43751244171023 144.242 > 19 23 Nd 0.50000000000000 0.33333333333333 0.43751244171023 144.242 > 19 24 Nd 0.83333333333333 0.33333333333333 0.43751244171023 144.242 > 19 25 Nd 0.16666666666667 0.66666666666667 0.43751244171023 144.242 > 19 26 Nd 0.50000000000000 0.66666666666667 0.43751244171023 144.242 > 19 27 Nd 0.83333333333333 0.66666666666667 0.43751244171023 144.242 > 19 28 Nd 0.16666666666667 0.00000000000000 0.93751244171023 144.242 > 19 29 Nd 0.50000000000000 0.00000000000000 0.93751244171023 144.242 > 19 30 Nd 0.83333333333333 0.00000000000000 0.93751244171023 144.242 > 19 31 Nd 0.16666666666667 0.33333333333333 0.93751244171023 144.242 > 19 32 Nd 0.50000000000000 0.33333333333333 0.93751244171023 144.242 > 19 33 Nd 0.83333333333333 0.33333333333333 0.93751244171023 144.242 > 19 34 Nd 0.16666666666667 0.66666666666667 0.93751244171023 144.242 > 19 35 Nd 0.50000000000000 0.66666666666667 0.93751244171023 144.242 > 19 36 Nd 0.83333333333333 0.66666666666667 0.93751244171023 144.242 > 19 37 I 0.00000000000000 0.16666666666667 0.33692522595048 126.904 > 37 38 I 0.33333333333333 0.16666666666667 0.33692522595048 126.904 > 37 39 I 0.66666666666667 0.16666666666667 0.33692522595048 126.904 > 37 40 I 0.00000000000000 0.50000000000000 0.33692522595048 126.904 > 37 41 I 0.33333333333333 0.50000000000000 0.33692522595048 126.904 > 37 42 I 0.66666666666667 0.50000000000000 0.33692522595048 126.904 > 37 43 I 0.00000000000000 0.83333333333333 0.33692522595048 126.904 > 37 44 I 0.33333333333333 0.83333333333333 0.33692522595048 126.904 > 37 45 I 0.66666666666667 0.83333333333333 0.33692522595048 126.904 > 37 46 I 0.00000000000000 0.16666666666667 0.83692522595048 126.904 > 37 47 I 0.33333333333333 0.16666666666667 0.83692522595048 126.904 > 37 48 I 0.66666666666667 0.16666666666667 0.83692522595048 126.904 > 37 49 I 0.00000000000000 0.50000000000000 0.83692522595048 126.904 > 37 50 I 0.33333333333333 0.50000000000000 0.83692522595048 126.904 > 37 51 I 0.66666666666667 0.50000000000000 0.83692522595048 126.904 > 37 52 I 0.00000000000000 0.83333333333333 0.83692522595048 126.904 > 37 53 I 0.33333333333333 0.83333333333333 0.83692522595048 126.904 > 37 54 I 0.66666666666667 0.83333333333333 0.83692522595048 126.904 > 37 55 I 0.16666666666667 0.00000000000000 0.16307477404952 126.904 > 55 56 I 0.50000000000000 0.00000000000000 0.16307477404952 126.904 > 55 57 I 0.83333333333333 0.00000000000000 0.16307477404952 126.904 > 55 58 I 0.16666666666667 0.33333333333333 0.16307477404952 126.904 > 55 59 I 0.50000000000000 0.33333333333333 0.16307477404952 126.904 > 55 60 I 0.83333333333333 0.33333333333333 0.16307477404952 126.904 > 55 61 I 0.16666666666667 0.66666666666667 0.16307477404952 126.904 > 55 62 I 0.50000000000000 0.66666666666667 0.16307477404952 126.904 > 55 63 I 0.83333333333333 0.66666666666667 0.16307477404952 126.904 > 55 64 I 0.16666666666667 0.00000000000000 0.66307477404952 126.904 > 55 65 I 0.50000000000000 0.00000000000000 0.66307477404952 126.904 > 55 66 I 0.83333333333333 0.00000000000000 0.66307477404952 126.904 > 55 67 I 0.16666666666667 0.33333333333333 0.66307477404952 126.904 > 55 68 I 0.50000000000000 0.33333333333333 0.66307477404952 126.904 > 55 69 I 0.83333333333333 0.33333333333333 0.66307477404952 126.904 > 55 70 I 0.16666666666667 0.66666666666667 0.66307477404952 126.904 > 55 71 I 0.50000000000000 0.66666666666667 0.66307477404952 126.904 > 55 72 I 0.83333333333333 0.66666666666667 0.66307477404952 126.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2674897 0.0000000 0.0000000 0.0000000 5.2674897 0.0000000 0.0000000 0.0000000 4.3384960 -------------------------- Born effective charges -------------------------- 1 Nd 4.4494098 0.0000000 0.0000000 0.0000000 4.4494098 0.0000000 0.0000000 0.0000000 2.9843420 2 Nd 4.4494098 0.0000000 0.0000000 0.0000000 4.4494098 0.0000000 0.0000000 0.0000000 2.9843420 3 I -1.4722067 0.0000000 0.0000000 0.0000000 -1.4722067 0.0000000 0.0000000 0.0000000 -0.7989782 4 I -1.4722067 0.0000000 0.0000000 0.0000000 -1.4722067 0.0000000 0.0000000 0.0000000 -0.7989782 5 O -2.9772031 0.0000000 0.0000000 0.0000000 -2.9772031 0.0000000 0.0000000 0.0000000 -2.1853638 6 O -2.9772031 0.0000000 0.0000000 0.0000000 -2.9772031 0.0000000 0.0000000 0.0000000 -2.1853638 ---------------------------------------------------------------------------- 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 23:41:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:41:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.036625389999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.036625389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.282558240000000 Atomic positions (fractional): 1 Nd 0.00000000000000 0.50000000000000 0.12497511657954 144.242 2 Nd 0.50000000000000 0.00000000000000 0.87502488342046 144.242 3 I 0.00000000000000 0.50000000000000 0.67385045190096 126.904 4 I 0.50000000000000 0.00000000000000 0.32614954809904 126.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.109876169999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.109876169999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.565116480000000 Atomic positions (fractional): 1 Nd 0.00000000000000 0.16666666666667 0.06248755828977 144.242 > 1 2 Nd 0.33333333333333 0.16666666666667 0.06248755828977 144.242 > 1 3 Nd 0.66666666666667 0.16666666666667 0.06248755828977 144.242 > 1 4 Nd 0.00000000000000 0.50000000000000 0.06248755828977 144.242 > 1 5 Nd 0.33333333333333 0.50000000000000 0.06248755828977 144.242 > 1 6 Nd 0.66666666666667 0.50000000000000 0.06248755828977 144.242 > 1 7 Nd 0.00000000000000 0.83333333333333 0.06248755828977 144.242 > 1 8 Nd 0.33333333333333 0.83333333333333 0.06248755828977 144.242 > 1 9 Nd 0.66666666666667 0.83333333333333 0.06248755828977 144.242 > 1 10 Nd 0.00000000000000 0.16666666666667 0.56248755828977 144.242 > 1 11 Nd 0.33333333333333 0.16666666666667 0.56248755828977 144.242 > 1 12 Nd 0.66666666666667 0.16666666666667 0.56248755828977 144.242 > 1 13 Nd 0.00000000000000 0.50000000000000 0.56248755828977 144.242 > 1 14 Nd 0.33333333333333 0.50000000000000 0.56248755828977 144.242 > 1 15 Nd 0.66666666666667 0.50000000000000 0.56248755828977 144.242 > 1 16 Nd 0.00000000000000 0.83333333333333 0.56248755828977 144.242 > 1 17 Nd 0.33333333333333 0.83333333333333 0.56248755828977 144.242 > 1 18 Nd 0.66666666666667 0.83333333333333 0.56248755828977 144.242 > 1 19 Nd 0.16666666666667 0.00000000000000 0.43751244171023 144.242 > 19 20 Nd 0.50000000000000 0.00000000000000 0.43751244171023 144.242 > 19 21 Nd 0.83333333333333 0.00000000000000 0.43751244171023 144.242 > 19 22 Nd 0.16666666666667 0.33333333333333 0.43751244171023 144.242 > 19 23 Nd 0.50000000000000 0.33333333333333 0.43751244171023 144.242 > 19 24 Nd 0.83333333333333 0.33333333333333 0.43751244171023 144.242 > 19 25 Nd 0.16666666666667 0.66666666666667 0.43751244171023 144.242 > 19 26 Nd 0.50000000000000 0.66666666666667 0.43751244171023 144.242 > 19 27 Nd 0.83333333333333 0.66666666666667 0.43751244171023 144.242 > 19 28 Nd 0.16666666666667 0.00000000000000 0.93751244171023 144.242 > 19 29 Nd 0.50000000000000 0.00000000000000 0.93751244171023 144.242 > 19 30 Nd 0.83333333333333 0.00000000000000 0.93751244171023 144.242 > 19 31 Nd 0.16666666666667 0.33333333333333 0.93751244171023 144.242 > 19 32 Nd 0.50000000000000 0.33333333333333 0.93751244171023 144.242 > 19 33 Nd 0.83333333333333 0.33333333333333 0.93751244171023 144.242 > 19 34 Nd 0.16666666666667 0.66666666666667 0.93751244171023 144.242 > 19 35 Nd 0.50000000000000 0.66666666666667 0.93751244171023 144.242 > 19 36 Nd 0.83333333333333 0.66666666666667 0.93751244171023 144.242 > 19 37 I 0.00000000000000 0.16666666666667 0.33692522595048 126.904 > 37 38 I 0.33333333333333 0.16666666666667 0.33692522595048 126.904 > 37 39 I 0.66666666666667 0.16666666666667 0.33692522595048 126.904 > 37 40 I 0.00000000000000 0.50000000000000 0.33692522595048 126.904 > 37 41 I 0.33333333333333 0.50000000000000 0.33692522595048 126.904 > 37 42 I 0.66666666666667 0.50000000000000 0.33692522595048 126.904 > 37 43 I 0.00000000000000 0.83333333333333 0.33692522595048 126.904 > 37 44 I 0.33333333333333 0.83333333333333 0.33692522595048 126.904 > 37 45 I 0.66666666666667 0.83333333333333 0.33692522595048 126.904 > 37 46 I 0.00000000000000 0.16666666666667 0.83692522595048 126.904 > 37 47 I 0.33333333333333 0.16666666666667 0.83692522595048 126.904 > 37 48 I 0.66666666666667 0.16666666666667 0.83692522595048 126.904 > 37 49 I 0.00000000000000 0.50000000000000 0.83692522595048 126.904 > 37 50 I 0.33333333333333 0.50000000000000 0.83692522595048 126.904 > 37 51 I 0.66666666666667 0.50000000000000 0.83692522595048 126.904 > 37 52 I 0.00000000000000 0.83333333333333 0.83692522595048 126.904 > 37 53 I 0.33333333333333 0.83333333333333 0.83692522595048 126.904 > 37 54 I 0.66666666666667 0.83333333333333 0.83692522595048 126.904 > 37 55 I 0.16666666666667 0.00000000000000 0.16307477404952 126.904 > 55 56 I 0.50000000000000 0.00000000000000 0.16307477404952 126.904 > 55 57 I 0.83333333333333 0.00000000000000 0.16307477404952 126.904 > 55 58 I 0.16666666666667 0.33333333333333 0.16307477404952 126.904 > 55 59 I 0.50000000000000 0.33333333333333 0.16307477404952 126.904 > 55 60 I 0.83333333333333 0.33333333333333 0.16307477404952 126.904 > 55 61 I 0.16666666666667 0.66666666666667 0.16307477404952 126.904 > 55 62 I 0.50000000000000 0.66666666666667 0.16307477404952 126.904 > 55 63 I 0.83333333333333 0.66666666666667 0.16307477404952 126.904 > 55 64 I 0.16666666666667 0.00000000000000 0.66307477404952 126.904 > 55 65 I 0.50000000000000 0.00000000000000 0.66307477404952 126.904 > 55 66 I 0.83333333333333 0.00000000000000 0.66307477404952 126.904 > 55 67 I 0.16666666666667 0.33333333333333 0.66307477404952 126.904 > 55 68 I 0.50000000000000 0.33333333333333 0.66307477404952 126.904 > 55 69 I 0.83333333333333 0.33333333333333 0.66307477404952 126.904 > 55 70 I 0.16666666666667 0.66666666666667 0.66307477404952 126.904 > 55 71 I 0.50000000000000 0.66666666666667 0.66307477404952 126.904 > 55 72 I 0.83333333333333 0.66666666666667 0.66307477404952 126.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2674897 0.0000000 0.0000000 0.0000000 5.2674897 0.0000000 0.0000000 0.0000000 4.3384960 -------------------------- Born effective charges -------------------------- 1 Nd 4.4494098 0.0000000 0.0000000 0.0000000 4.4494098 0.0000000 0.0000000 0.0000000 2.9843420 2 Nd 4.4494098 0.0000000 0.0000000 0.0000000 4.4494098 0.0000000 0.0000000 0.0000000 2.9843420 3 I -1.4722067 0.0000000 0.0000000 0.0000000 -1.4722067 0.0000000 0.0000000 0.0000000 -0.7989782 4 I -1.4722067 0.0000000 0.0000000 0.0000000 -1.4722067 0.0000000 0.0000000 0.0000000 -0.7989782 5 O -2.9772031 0.0000000 0.0000000 0.0000000 -2.9772031 0.0000000 0.0000000 0.0000000 -2.1853638 6 O -2.9772031 0.0000000 0.0000000 0.0000000 -2.9772031 0.0000000 0.0000000 0.0000000 -2.1853638 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 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: 0.78, Number of G-points: 299, Lambda: 0.18 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: 2.32e-04 2.32e-04 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 1.696 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 -0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.539 ( -0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 -0.000 -0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 10.526 ( -0.000 0.000 0.000) 0.000 10.526 ( -0.000 0.000 0.000) 0.000 10.647 ( -0.000 0.000 0.000) 0.000 14.239 ( 0.000 0.000 -0.000) 0.000 14.239 ( 0.000 0.000 0.000) 0.000 14.366 ( 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: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 15.925 0.000 0.000) 15.925 0.521 ( 23.904 0.000 0.000) 23.904 0.847 ( 39.256 0.000 0.000) 39.256 1.690 ( -0.586 0.000 0.000) 0.586 1.805 ( 9.703 0.000 0.000) 9.703 2.158 ( 3.055 0.000 0.000) 3.055 2.389 ( -8.072 0.000 0.000) 8.072 2.884 ( 13.387 0.000 0.000) 13.387 3.062 ( -6.434 0.000 0.000) 6.434 3.767 ( -1.542 0.000 0.000) 1.542 4.002 ( 18.752 0.000 0.000) 18.752 5.550 ( -5.018 0.000 0.000) 5.018 10.599 ( 7.073 0.000 0.000) 7.073 10.631 ( -1.417 0.000 0.000) 1.417 13.753 ( 7.632 0.000 0.000) 7.632 13.839 ( -26.211 0.000 0.000) 26.211 14.186 ( -5.097 0.000 0.000) 5.097 14.600 ( 10.517 0.000 0.000) 10.517 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 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| 0.655 ( 21.488 0.000 0.000) 21.488 0.961 ( 18.138 0.000 0.000) 18.138 1.584 ( 31.217 0.000 0.000) 31.217 1.673 ( -1.058 0.000 0.000) 1.058 2.049 ( 12.817 0.000 0.000) 12.817 2.254 ( -4.789 0.000 0.000) 4.789 2.261 ( 7.111 0.000 0.000) 7.111 2.924 ( -6.561 0.000 0.000) 6.561 3.168 ( 13.464 0.000 0.000) 13.464 3.719 ( -3.083 0.000 0.000) 3.083 4.467 ( 24.764 0.000 0.000) 24.764 5.430 ( -5.532 0.000 0.000) 5.532 10.594 ( -1.918 0.000 0.000) 1.918 10.814 ( 13.525 0.000 0.000) 13.525 13.223 ( -32.679 0.000 0.000) 32.679 13.942 ( 9.665 0.000 0.000) 9.665 14.029 ( -10.021 0.000 0.000) 10.021 14.764 ( 5.481 0.000 0.000) 5.481 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 23.711 0.000 0.000) 23.711 1.258 ( 10.774 0.000 0.000) 10.774 1.647 ( -1.349 0.000 0.000) 1.349 2.080 ( 12.207 0.000 0.000) 12.207 2.225 ( 6.346 0.000 0.000) 6.346 2.293 ( 9.708 0.000 0.000) 9.708 2.453 ( 11.225 0.000 0.000) 11.225 2.808 ( -4.057 0.000 0.000) 4.057 3.396 ( 7.202 0.000 0.000) 7.202 3.640 ( -4.648 0.000 0.000) 4.648 4.974 ( 23.342 0.000 0.000) 23.342 5.370 ( 0.760 0.000 0.000) 0.760 10.563 ( -0.770 0.000 0.000) 0.770 11.149 ( 18.746 0.000 0.000) 18.746 12.527 ( -33.796 0.000 0.000) 33.796 13.775 ( -14.582 0.000 0.000) 14.582 14.123 ( 7.639 0.000 0.000) 7.639 14.828 ( 0.712 0.000 0.000) 0.712 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 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| 1.421 ( 5.480 0.000 0.000) 5.480 1.616 ( 23.255 0.000 0.000) 23.255 1.618 ( -1.477 0.000 0.000) 1.477 2.136 ( 0.716 0.000 0.000) 0.716 2.403 ( 0.632 0.000 0.000) 0.632 2.470 ( 10.094 0.000 0.000) 10.094 2.706 ( 12.794 0.000 0.000) 12.794 2.795 ( 3.280 0.000 0.000) 3.280 3.426 ( -4.248 0.000 0.000) 4.248 3.527 ( -6.298 0.000 0.000) 6.298 5.401 ( 17.461 0.000 0.000) 17.461 5.475 ( 8.608 0.000 0.000) 8.608 10.577 ( 2.481 0.000 0.000) 2.481 11.576 ( 22.250 0.000 0.000) 22.250 11.862 ( -29.962 0.000 0.000) 29.962 13.431 ( -18.551 0.000 0.000) 18.551 14.260 ( 5.955 0.000 0.000) 5.955 14.794 ( -3.807 0.000 0.000) 3.807 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 2.909 0.000 0.000) 2.909 1.587 ( -1.571 0.000 0.000) 1.571 2.054 ( 17.454 0.000 0.000) 17.454 2.164 ( 1.959 0.000 0.000) 1.959 2.376 ( -0.794 0.000 0.000) 0.794 2.587 ( 0.880 0.000 0.000) 0.880 2.904 ( 6.229 0.000 0.000) 6.229 2.964 ( 11.904 0.000 0.000) 11.904 3.258 ( -10.643 0.000 0.000) 10.643 3.378 ( -8.102 0.000 0.000) 8.102 5.664 ( 8.160 0.000 0.000) 8.160 5.677 ( 8.935 0.000 0.000) 8.935 10.681 ( 7.926 0.000 0.000) 7.926 11.311 ( -23.055 0.000 0.000) 23.055 12.054 ( 23.814 0.000 0.000) 23.814 13.015 ( -21.643 0.000 0.000) 21.643 14.384 ( 6.391 0.000 0.000) 6.391 14.681 ( -6.857 0.000 0.000) 6.857 ======================= Grid point 6 (7/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 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| 1.552 ( -1.893 0.000 0.000) 1.893 1.552 ( 1.893 0.000 0.000) 1.893 2.204 ( -0.985 0.000 0.000) 0.985 2.204 ( 0.985 0.000 0.000) 0.985 2.494 ( -9.286 0.000 0.000) 9.286 2.494 ( 9.286 0.000 0.000) 9.286 3.050 ( -8.475 0.000 0.000) 8.475 3.050 ( 8.475 0.000 0.000) 8.475 3.191 ( -10.057 0.000 0.000) 10.057 3.191 ( 10.057 0.000 0.000) 10.057 5.762 ( -0.618 0.000 0.000) 0.618 5.762 ( 0.618 0.000 0.000) 0.618 10.917 ( -15.143 0.000 0.000) 15.143 10.917 ( 15.143 0.000 0.000) 15.143 12.546 ( -23.517 0.000 0.000) 23.517 12.546 ( 23.517 0.000 0.000) 23.517 14.529 ( -7.463 0.000 0.000) 7.463 14.529 ( 7.463 0.000 0.000) 7.463 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 11.506 11.506 0.000) 16.271 0.719 ( 17.087 17.087 0.000) 24.164 1.159 ( 24.286 24.286 0.000) 34.346 1.783 ( 3.952 3.952 0.000) 5.588 1.814 ( 5.079 5.079 0.000) 7.183 2.169 ( 2.139 2.139 0.000) 3.025 2.334 ( -4.544 -4.544 0.000) 6.427 2.989 ( -5.652 -5.652 0.000) 7.994 3.037 ( 11.517 11.517 0.000) 16.288 3.977 ( 9.012 9.012 0.000) 12.745 3.981 ( 7.183 7.183 0.000) 10.158 5.506 ( -3.928 -3.928 0.000) 5.555 10.453 ( -3.047 -3.047 0.000) 4.309 10.617 ( -1.743 -1.743 0.000) 2.465 13.634 ( -19.881 -19.881 0.000) 28.116 13.983 ( 13.816 13.816 0.000) 19.539 14.031 ( -10.083 -10.083 0.000) 14.260 14.747 ( 9.685 9.685 0.000) 13.697 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 19.850 6.441 0.000) 20.869 1.095 ( 17.101 11.920 0.000) 20.845 1.685 ( 24.680 9.385 0.000) 26.405 1.779 ( -0.932 9.409 0.000) 9.455 2.044 ( 12.731 -0.462 0.000) 12.739 2.231 ( -2.008 -0.851 0.000) 2.181 2.273 ( 5.216 0.282 0.000) 5.224 2.868 ( -5.741 -4.434 0.000) 7.254 3.283 ( 11.337 9.421 0.000) 14.741 3.913 ( -4.225 16.752 0.000) 17.277 4.440 ( 24.718 -2.350 0.000) 24.830 5.416 ( -3.819 -1.097 0.000) 3.973 10.541 ( 9.823 -16.662 0.000) 19.342 10.571 ( -2.101 -3.862 0.000) 4.397 13.090 ( -30.767 -12.990 0.000) 33.396 13.806 ( -12.365 -17.646 0.000) 21.547 14.236 ( 10.823 21.874 0.000) 24.405 14.920 ( 6.671 11.609 0.000) 13.389 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 22.335 3.731 0.000) 22.644 1.379 ( 10.146 10.790 0.000) 14.811 1.760 ( -0.687 9.851 0.000) 9.874 2.111 ( 11.470 3.388 0.000) 11.960 2.205 ( 5.539 -1.754 0.000) 5.810 2.287 ( 9.726 -0.546 0.000) 9.741 2.463 ( 11.517 0.947 0.000) 11.556 2.768 ( -3.277 -3.126 0.000) 4.529 3.461 ( 4.814 5.516 0.000) 7.321 3.806 ( -6.020 14.581 0.000) 15.775 4.948 ( 23.494 -2.228 0.000) 23.600 5.389 ( 2.071 2.025 0.000) 2.897 10.527 ( -1.349 -3.621 0.000) 3.864 10.833 ( 17.261 -24.551 0.000) 30.011 12.424 ( -32.696 -9.975 0.000) 34.184 13.508 ( -16.458 -21.956 0.000) 27.440 14.428 ( 7.836 24.351 0.000) 25.581 15.014 ( 2.295 14.427 0.000) 14.609 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 4.861 9.684 0.000) 10.836 1.575 ( 13.978 1.583 0.000) 14.067 1.790 ( 7.343 10.737 0.000) 13.008 2.151 ( 0.620 1.511 0.000) 1.633 2.398 ( 0.729 -0.451 0.000) 0.857 2.459 ( 10.512 -0.836 0.000) 10.546 2.721 ( 12.936 1.264 0.000) 12.997 2.770 ( 3.755 -1.997 0.000) 4.253 3.458 ( -4.875 2.901 0.000) 5.673 3.666 ( -7.584 12.213 0.000) 14.376 5.380 ( 17.764 -1.808 0.000) 17.856 5.506 ( 8.382 2.996 0.000) 8.902 10.530 ( 2.019 -4.635 0.000) 5.056 11.236 ( 21.373 -27.679 0.000) 34.971 11.777 ( -29.207 -8.136 0.000) 30.320 13.129 ( -20.192 -25.238 0.000) 32.322 14.567 ( 5.922 25.008 0.000) 25.700 15.015 ( -2.083 17.474 0.000) 17.598 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 2.426 8.721 0.000) 9.052 1.657 ( -0.334 6.542 0.000) 6.550 2.106 ( 15.736 4.857 0.000) 16.469 2.179 ( 2.008 1.491 0.000) 2.501 2.374 ( -0.582 -0.178 0.000) 0.609 2.584 ( 1.319 -0.209 0.000) 1.336 2.882 ( 6.073 -1.607 0.000) 6.282 2.971 ( 9.985 0.516 0.000) 9.998 3.305 ( -7.787 4.547 0.000) 9.018 3.495 ( -8.916 10.172 0.000) 13.527 5.664 ( 9.420 -1.082 0.000) 9.482 5.681 ( 7.260 1.695 0.000) 7.456 10.625 ( 7.571 -5.399 0.000) 9.299 11.240 ( -22.548 -6.908 0.000) 23.583 11.702 ( 23.522 -29.183 0.000) 37.482 12.682 ( -22.856 -27.765 0.000) 35.962 14.686 ( 5.894 24.635 0.000) 25.330 14.936 ( -5.232 20.517 0.000) 21.173 ======================= Grid point 19 (13/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -1.392 7.882 0.000) 8.004 1.637 ( 1.392 7.882 0.000) 8.004 2.224 ( -1.600 1.846 0.000) 2.443 2.224 ( 1.600 1.846 0.000) 2.443 2.501 ( -9.034 0.700 0.000) 9.061 2.501 ( 9.034 0.700 0.000) 9.061 3.007 ( -5.568 -2.287 0.000) 6.019 3.007 ( 5.568 -2.287 0.000) 6.019 3.309 ( -8.082 9.201 0.000) 12.247 3.309 ( 8.082 9.201 0.000) 12.247 5.762 ( -0.126 0.074 0.000) 0.146 5.762 ( 0.126 0.074 0.000) 0.146 10.854 ( -14.780 -6.073 0.000) 15.979 10.854 ( 14.780 -6.073 0.000) 15.979 12.195 ( -24.014 -29.197 0.000) 37.804 12.195 ( 24.014 -29.197 0.000) 37.804 14.814 ( -6.307 23.085 0.000) 23.931 14.814 ( 6.307 23.085 0.000) 23.931 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 15.285 15.285 0.000) 21.616 1.392 ( 15.202 15.202 0.000) 21.499 1.927 ( 12.712 12.712 0.000) 17.977 1.990 ( 5.655 5.655 0.000) 7.997 2.057 ( 6.190 6.190 0.000) 8.754 2.212 ( -1.012 -1.012 0.000) 1.431 2.318 ( 5.221 5.221 0.000) 7.383 2.773 ( -4.335 -4.335 0.000) 6.131 3.478 ( 7.954 7.954 0.000) 11.249 4.236 ( 4.287 4.287 0.000) 6.063 4.470 ( 13.975 13.975 0.000) 19.763 5.405 ( 0.608 0.608 0.000) 0.860 10.292 ( -4.887 -4.887 0.000) 6.911 10.508 ( -3.081 -3.081 0.000) 4.358 12.693 ( -24.753 -24.753 0.000) 35.006 13.410 ( -19.787 -19.787 0.000) 27.983 14.654 ( 17.169 17.169 0.000) 24.281 15.152 ( 10.013 10.013 0.000) 14.161 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 19.210 10.941 0.000) 22.107 1.656 ( 9.267 14.847 0.000) 17.502 2.004 ( -0.068 12.641 0.000) 12.641 2.164 ( 5.748 -1.727 0.000) 6.002 2.224 ( 6.974 6.993 0.000) 9.876 2.273 ( 9.665 -0.580 0.000) 9.682 2.497 ( 11.439 2.747 0.000) 11.764 2.704 ( -1.808 -2.753 0.000) 3.293 3.576 ( 1.173 4.549 0.000) 4.698 4.145 ( -7.885 15.236 0.000) 17.155 4.914 ( 23.044 0.606 0.000) 23.052 5.460 ( 4.914 4.886 0.000) 6.929 10.309 ( 4.070 -18.082 0.000) 18.535 10.477 ( 2.028 -5.843 0.000) 6.185 12.121 ( -29.257 -19.049 0.000) 34.912 12.989 ( -21.293 -26.814 0.000) 34.240 14.938 ( 10.685 22.600 0.000) 24.998 15.318 ( 5.873 13.870 0.000) 15.062 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 14.643 8.231 0.000) 16.797 1.780 ( 3.623 13.763 0.000) 14.232 2.037 ( 4.915 12.553 0.000) 13.481 2.192 ( 0.938 2.095 0.000) 2.296 2.387 ( 1.021 -0.546 0.000) 1.158 2.451 ( 9.895 0.460 0.000) 9.906 2.733 ( 4.792 -1.220 0.000) 4.945 2.757 ( 13.091 2.486 0.000) 13.325 3.531 ( -4.855 3.723 0.000) 6.118 3.958 ( -9.970 14.178 0.000) 17.333 5.347 ( 18.212 -0.520 0.000) 18.219 5.597 ( 7.591 5.669 0.000) 9.474 10.365 ( 2.284 -12.975 0.000) 13.174 10.668 ( 15.239 -22.100 0.000) 26.845 11.531 ( -27.058 -15.534 0.000) 31.200 12.526 ( -23.533 -31.271 0.000) 39.137 15.113 ( 6.748 25.370 0.000) 26.252 15.394 ( 1.526 17.736 0.000) 17.802 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 1.523 12.741 0.000) 12.831 1.837 ( 2.237 10.381 0.000) 10.619 2.223 ( 2.018 2.569 0.000) 3.267 2.244 ( 11.091 8.004 0.000) 13.678 2.370 ( 0.161 -0.143 0.000) 0.215 2.580 ( 2.102 -0.218 0.000) 2.113 2.859 ( 6.476 -0.200 0.000) 6.479 2.988 ( 7.039 1.544 0.000) 7.206 3.431 ( -2.305 7.038 0.000) 7.406 3.741 ( -10.937 12.263 0.000) 16.431 5.647 ( 10.480 -0.078 0.000) 10.481 5.736 ( 5.049 3.660 0.000) 6.236 10.454 ( 6.968 -11.478 0.000) 13.427 11.029 ( -21.144 -13.337 0.000) 24.999 11.049 ( 21.021 -30.516 0.000) 37.056 12.024 ( -24.756 -33.648 0.000) 41.774 15.232 ( 5.009 25.835 0.000) 26.316 15.387 ( -1.915 21.387 0.000) 21.473 ======================= Grid point 32 (18/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -0.370 11.914 0.000) 11.920 1.849 ( 0.370 11.914 0.000) 11.920 2.273 ( -2.588 2.559 0.000) 3.639 2.273 ( 2.588 2.559 0.000) 3.639 2.524 ( -7.592 1.505 0.000) 7.740 2.524 ( 7.592 1.505 0.000) 7.740 2.985 ( -5.214 0.488 0.000) 5.237 2.985 ( 5.214 0.488 0.000) 5.237 3.521 ( -9.495 10.515 0.000) 14.167 3.521 ( 9.495 10.515 0.000) 14.167 5.774 ( -1.915 1.367 0.000) 2.353 5.774 ( 1.915 1.367 0.000) 2.353 10.667 ( -13.855 -11.985 0.000) 18.320 10.667 ( 13.855 -11.985 0.000) 18.320 11.517 ( -23.987 -33.690 0.000) 41.357 11.517 ( 23.987 -33.690 0.000) 41.357 15.325 ( -3.915 24.322 0.000) 24.636 15.325 ( 3.915 24.322 0.000) 24.636 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 15.285 15.285 0.000) 21.616 1.938 ( 10.814 10.814 0.000) 15.293 2.153 ( 1.437 1.437 0.000) 2.033 2.224 ( 5.442 5.442 0.000) 7.697 2.287 ( 4.296 4.296 0.000) 6.075 2.363 ( 5.766 5.766 0.000) 8.155 2.612 ( 9.011 9.011 0.000) 12.743 2.670 ( 0.113 0.113 0.000) 0.160 3.626 ( 0.237 0.237 0.000) 0.335 4.302 ( -1.070 -1.070 0.000) 1.513 5.063 ( 14.028 14.028 0.000) 19.838 5.586 ( 6.939 6.939 0.000) 9.813 10.045 ( -6.687 -6.687 0.000) 9.457 10.394 ( -2.504 -2.504 0.000) 3.541 11.662 ( -24.500 -24.500 0.000) 34.649 12.433 ( -26.765 -26.765 0.000) 37.851 15.325 ( 14.902 14.902 0.000) 21.075 15.564 ( 9.758 9.758 0.000) 13.799 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 12.979 11.839 0.000) 17.568 2.059 ( 2.362 12.391 0.000) 12.614 2.225 ( 3.704 1.136 0.000) 3.875 2.276 ( 3.385 9.639 0.000) 10.216 2.378 ( 1.440 -0.176 0.000) 1.451 2.481 ( 5.948 2.082 0.000) 6.301 2.738 ( 6.370 2.303 0.000) 6.773 2.845 ( 12.376 6.581 0.000) 14.017 3.596 ( -2.551 2.322 0.000) 3.449 4.174 ( -9.495 5.377 0.000) 10.911 5.397 ( 16.143 5.989 0.000) 17.218 5.729 ( 6.426 6.765 0.000) 9.331 10.016 ( 3.063 -16.194 0.000) 16.481 10.393 ( 3.003 -7.960 0.000) 8.507 11.151 ( -24.013 -20.617 0.000) 31.650 11.885 ( -26.362 -30.196 0.000) 40.084 15.566 ( 8.800 18.113 0.000) 20.137 15.718 ( 5.198 13.402 0.000) 14.375 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 3.861 11.306 0.000) 11.947 2.091 ( 1.072 11.774 0.000) 11.823 2.278 ( 1.891 2.715 0.000) 3.309 2.363 ( -1.813 0.271 0.000) 1.833 2.411 ( 8.532 6.455 0.000) 10.698 2.576 ( 2.331 -0.141 0.000) 2.335 2.894 ( 7.972 4.196 0.000) 9.009 3.055 ( 5.784 5.373 0.000) 7.895 3.569 ( 1.842 5.812 0.000) 6.097 3.950 ( -11.709 7.090 0.000) 13.688 5.680 ( 10.653 3.573 0.000) 11.236 5.829 ( 2.796 5.127 0.000) 5.840 10.141 ( 8.515 -17.955 0.000) 19.872 10.543 ( 11.932 -17.958 0.000) 21.561 10.700 ( -19.264 -18.040 0.000) 26.393 11.352 ( -24.844 -30.596 0.000) 39.413 15.704 ( 4.874 19.408 0.000) 20.011 15.783 ( 1.210 16.543 0.000) 16.587 ======================= Grid point 45 (22/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -0.282 11.831 0.000) 11.834 2.101 ( 0.282 11.831 0.000) 11.834 2.319 ( -2.158 1.779 0.000) 2.797 2.319 ( 2.158 1.779 0.000) 2.797 2.557 ( -4.344 1.476 0.000) 4.588 2.557 ( 4.344 1.476 0.000) 4.588 3.043 ( -5.545 5.394 0.000) 7.736 3.043 ( 5.545 5.394 0.000) 7.736 3.711 ( -10.648 7.305 0.000) 12.913 3.711 ( 10.648 7.305 0.000) 12.913 5.826 ( -3.467 3.663 0.000) 5.044 5.826 ( 3.467 3.663 0.000) 5.044 10.364 ( -13.347 -16.966 0.000) 21.587 10.364 ( 13.347 -16.966 0.000) 21.587 10.880 ( -20.249 -26.968 0.000) 33.723 10.880 ( 20.249 -26.968 0.000) 33.723 15.774 ( -1.956 18.741 0.000) 18.843 15.774 ( 1.956 18.741 0.000) 18.843 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 10.356 10.356 0.000) 14.646 2.235 ( 2.399 2.399 0.000) 3.393 2.279 ( 5.951 5.951 0.000) 8.416 2.368 ( 0.179 0.179 0.000) 0.254 2.424 ( 4.130 4.130 0.000) 5.841 2.525 ( 2.301 2.301 0.000) 3.254 2.848 ( 8.191 8.191 0.000) 11.584 3.027 ( 10.298 10.298 0.000) 14.563 3.626 ( 0.787 0.787 0.000) 1.113 4.172 ( -4.743 -4.743 0.000) 6.708 5.581 ( 10.687 10.687 0.000) 15.113 5.858 ( 5.384 5.384 0.000) 7.614 9.794 ( -4.807 -4.807 0.000) 6.799 10.273 ( -3.666 -3.666 0.000) 5.185 10.713 ( -20.904 -20.904 0.000) 29.563 11.292 ( -27.104 -27.104 0.000) 38.330 15.863 ( 10.945 10.945 0.000) 15.479 15.942 ( 8.323 8.323 0.000) 11.771 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 1.854 4.497 0.000) 4.864 2.283 ( 3.839 9.050 0.000) 9.830 2.355 ( 1.295 5.605 0.000) 5.752 2.364 ( -0.573 0.101 0.000) 0.582 2.508 ( 4.366 2.963 0.000) 5.277 2.574 ( 1.891 0.074 0.000) 1.892 3.040 ( 9.488 9.501 0.000) 13.427 3.210 ( 5.421 9.194 0.000) 10.674 3.659 ( 3.758 2.837 0.000) 4.708 4.017 ( -9.488 -0.445 0.000) 9.498 5.790 ( 8.663 6.597 0.000) 10.889 5.935 ( 1.698 4.727 0.000) 5.022 9.812 ( 6.046 -11.866 0.000) 13.318 10.256 ( 2.655 -10.886 0.000) 11.205 10.318 ( -17.019 -17.932 0.000) 24.722 10.778 ( -22.127 -24.972 0.000) 33.365 16.029 ( 5.355 12.164 0.000) 13.291 16.064 ( 3.547 10.685 0.000) 11.258 ======================= Grid point 58 (25/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -1.023 6.116 0.000) 6.201 2.306 ( 1.023 6.116 0.000) 6.201 2.358 ( -0.288 3.758 0.000) 3.769 2.358 ( 0.288 3.758 0.000) 3.769 2.579 ( -1.775 0.673 0.000) 1.899 2.579 ( 1.775 0.673 0.000) 1.899 3.204 ( -5.337 9.709 0.000) 11.079 3.204 ( 5.337 9.709 0.000) 11.079 3.809 ( -9.867 2.115 0.000) 10.091 3.809 ( 9.867 2.115 0.000) 10.091 5.918 ( -3.524 4.879 0.000) 6.018 5.918 ( 3.524 4.879 0.000) 6.018 10.013 ( -12.609 -15.443 0.000) 19.936 10.013 ( 12.609 -15.443 0.000) 19.936 10.410 ( -12.753 -19.077 0.000) 22.947 10.410 ( 12.753 -19.077 0.000) 22.947 16.092 ( -0.827 12.053 0.000) 12.082 16.092 ( 0.827 12.053 0.000) 12.082 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 1.535 1.535 0.000) 2.171 2.358 ( -0.170 -0.170 0.000) 0.241 2.427 ( 4.043 4.043 0.000) 5.718 2.453 ( 2.673 2.673 0.000) 3.781 2.557 ( 2.215 2.215 0.000) 3.132 2.584 ( 0.858 0.858 0.000) 1.213 3.251 ( 9.943 9.943 0.000) 14.062 3.393 ( 6.701 6.701 0.000) 9.477 3.701 ( 2.274 2.274 0.000) 3.216 3.948 ( -5.780 -5.780 0.000) 8.174 5.924 ( 5.763 5.763 0.000) 8.150 6.008 ( 2.007 2.007 0.000) 2.839 9.686 ( -0.336 -0.336 0.000) 0.475 9.995 ( -13.000 -13.000 0.000) 18.384 10.088 ( -4.963 -4.963 0.000) 7.019 10.331 ( -17.741 -17.741 0.000) 25.090 16.213 ( 5.814 5.814 0.000) 8.222 16.226 ( 5.050 5.050 0.000) 7.141 ======================= Grid point 71 (27/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -0.881 0.607 0.000) 1.070 2.347 ( 0.881 0.607 0.000) 1.070 2.469 ( -0.606 4.019 0.000) 4.064 2.469 ( 0.606 4.019 0.000) 4.064 2.591 ( -0.665 0.732 0.000) 0.989 2.591 ( 0.665 0.732 0.000) 0.989 3.413 ( -4.679 9.595 0.000) 10.675 3.413 ( 4.679 9.595 0.000) 10.675 3.804 ( -7.286 -2.294 0.000) 7.638 3.804 ( 7.286 -2.294 0.000) 7.638 6.008 ( -2.106 3.423 0.000) 4.019 6.008 ( 2.106 3.423 0.000) 4.019 9.777 ( -8.182 -6.933 0.000) 10.725 9.777 ( 8.182 -6.933 0.000) 10.725 10.084 ( -5.509 -12.178 0.000) 13.366 10.084 ( 5.509 -12.178 0.000) 13.366 16.275 ( -0.284 5.780 0.000) 5.787 16.275 ( 0.284 5.780 0.000) 5.787 ======================= Grid point 90 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 9.714 ( 0.000 0.000 0.000) 0.000 9.714 ( 0.000 0.000 0.000) 0.000 9.946 ( 0.000 0.000 0.000) 0.000 9.946 ( 0.000 0.000 0.000) 0.000 16.334 ( 0.000 0.000 0.000) 0.000 16.334 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 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| 0.237 ( 0.000 0.000 9.830) 9.830 0.237 ( 0.000 0.000 9.830) 9.830 0.316 ( 0.000 -0.000 13.035) 13.035 1.653 ( -0.000 0.000 -3.401) 3.401 1.653 ( -0.000 0.000 -3.401) 3.401 2.151 ( -0.000 0.000 1.763) 1.763 2.151 ( 0.000 -0.000 1.763) 1.763 2.488 ( 0.000 0.000 -4.132) 4.132 3.436 ( 0.000 0.000 1.480) 1.480 3.782 ( -0.000 -0.000 -0.103) 0.103 3.782 ( 0.000 0.000 -0.103) 0.103 5.610 ( 0.000 0.000 0.286) 0.286 10.528 ( 0.000 0.000 0.199) 0.199 10.528 ( 0.000 0.000 0.199) 0.199 10.646 ( 0.000 0.000 -0.044) 0.044 14.239 ( -0.000 0.000 -0.002) 0.002 14.239 ( -0.000 0.000 -0.002) 0.002 15.934 ( -0.000 -0.000 0.127) 0.127 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 7.961 0.000 6.639) 10.366 0.576 ( 21.930 0.000 4.347) 22.356 0.880 ( 37.055 0.000 2.512) 37.140 1.649 ( -0.381 0.000 -3.276) 3.298 1.791 ( 10.896 0.000 -1.672) 11.024 2.178 ( 2.756 0.000 1.541) 3.158 2.319 ( -2.120 0.000 -4.759) 5.210 2.612 ( 16.801 0.000 -10.533) 19.830 3.208 ( -10.806 0.000 4.375) 11.658 3.766 ( -1.526 0.000 -0.089) 1.529 4.070 ( 20.278 0.000 3.677) 20.608 5.540 ( -5.167 0.000 -0.476) 5.189 10.601 ( 7.031 0.000 0.163) 7.033 10.631 ( -1.326 0.000 -0.022) 1.326 12.137 ( 81.872 0.000 -52.514) 97.266 14.141 ( -12.705 0.000 1.279) 12.769 14.186 ( -5.096 0.000 -0.001) 5.096 15.279 ( -36.853 0.000 20.233) 42.042 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 19.161 0.000 -0.736) 19.175 0.996 ( 17.667 0.000 2.905) 17.904 1.585 ( 29.726 0.000 -0.047) 29.726 1.637 ( -0.686 0.000 -2.892) 2.972 2.052 ( 13.236 0.000 0.297) 13.239 2.245 ( -2.450 0.000 -0.694) 2.546 2.273 ( 6.675 0.000 0.959) 6.744 2.889 ( 3.602 0.000 -3.623) 5.109 3.095 ( 4.474 0.000 -4.134) 6.091 3.719 ( -3.059 0.000 -0.054) 3.059 4.545 ( 24.587 0.000 5.491) 25.193 5.426 ( -5.114 0.000 -0.359) 5.127 10.596 ( -1.847 0.000 0.133) 1.851 10.814 ( 13.461 0.000 0.071) 13.461 13.108 ( 5.265 0.000 -9.770) 11.098 13.758 ( -6.989 0.000 -9.580) 11.859 14.029 ( -10.024 0.000 -0.002) 10.024 14.886 ( -5.412 0.000 6.636) 8.563 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 23.083 0.000 -2.941) 23.269 1.285 ( 10.357 0.000 2.288) 10.607 1.621 ( -0.887 0.000 -2.258) 2.426 2.034 ( 10.945 0.000 -3.270) 11.423 2.250 ( 8.232 0.000 2.202) 8.522 2.334 ( 10.513 0.000 2.736) 10.863 2.457 ( 10.943 0.000 0.361) 10.949 2.816 ( -4.993 0.000 0.891) 5.072 3.301 ( 8.962 0.000 -7.496) 11.684 3.639 ( -4.627 0.000 -0.015) 4.627 5.041 ( 22.599 0.000 5.072) 23.161 5.370 ( 0.794 0.000 0.034) 0.795 10.565 ( -0.842 0.000 0.149) 0.855 11.149 ( 18.688 0.000 -0.034) 18.688 12.587 ( -35.635 0.000 5.212) 36.014 13.774 ( -14.593 0.000 -0.012) 14.593 13.991 ( 14.266 0.000 -10.470) 17.696 14.843 ( -1.226 0.000 0.884) 1.511 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 4.994 0.000 1.506) 5.216 1.573 ( 23.121 0.000 -3.371) 23.366 1.601 ( -1.024 0.000 -1.474) 1.795 2.128 ( 2.561 0.000 -0.798) 2.683 2.415 ( 2.574 0.000 1.651) 3.058 2.512 ( 6.592 0.000 2.923) 7.211 2.707 ( 12.705 0.000 0.072) 12.705 2.780 ( 2.798 0.000 -1.361) 3.112 3.374 ( -2.196 0.000 -4.153) 4.698 3.527 ( -6.288 0.000 0.011) 6.288 5.443 ( 14.689 0.000 2.910) 14.974 5.480 ( 10.387 0.000 0.847) 10.422 10.576 ( 2.239 0.000 -0.113) 2.242 11.574 ( 22.218 0.000 -0.109) 22.219 11.881 ( -31.603 0.000 1.546) 31.641 13.431 ( -18.572 0.000 -0.039) 18.572 14.222 ( 8.668 0.000 -3.072) 9.196 14.792 ( -3.990 0.000 -0.210) 3.996 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.42 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 2.486 0.000 0.675) 2.576 1.579 ( -1.186 0.000 -0.711) 1.383 2.012 ( 17.837 0.000 -2.712) 18.042 2.195 ( 4.238 0.000 1.421) 4.470 2.380 ( -2.998 0.000 1.025) 3.168 2.579 ( -0.993 0.000 -1.043) 1.440 2.897 ( 7.044 0.000 -0.443) 7.058 2.964 ( 11.893 0.000 0.002) 11.893 3.242 ( -9.157 0.000 -1.221) 9.238 3.379 ( -8.105 0.000 0.015) 8.105 5.662 ( 8.750 0.000 0.169) 8.752 5.711 ( 7.839 0.000 2.391) 8.195 10.674 ( 7.662 0.000 -0.559) 7.682 11.307 ( -23.690 0.000 -0.335) 23.692 12.053 ( 23.813 0.000 -0.136) 23.813 13.014 ( -21.669 0.000 -0.079) 21.669 14.379 ( 7.183 0.000 -0.400) 7.194 14.680 ( -6.670 0.000 -0.079) 6.671 ======================= Grid point 175 (35/84) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -1.534 0.000 -0.035) 1.534 1.551 ( 1.534 0.000 -0.035) 1.534 2.222 ( -4.188 0.000 1.653) 4.502 2.222 ( 4.188 0.000 1.653) 4.502 2.458 ( -9.734 0.000 -3.029) 10.194 2.458 ( 9.734 0.000 -3.029) 10.194 3.053 ( -8.341 0.000 0.246) 8.345 3.053 ( 8.341 0.000 0.246) 8.345 3.191 ( -10.065 0.000 0.004) 10.065 3.191 ( 10.065 0.000 0.004) 10.065 5.776 ( -1.558 0.000 1.083) 1.898 5.776 ( 1.558 0.000 1.083) 1.898 10.907 ( -15.149 0.000 -0.817) 15.171 10.907 ( 15.149 0.000 -0.817) 15.171 12.545 ( -23.537 0.000 -0.119) 23.537 12.545 ( 23.537 0.000 -0.119) 23.537 14.530 ( -7.462 0.000 0.149) 7.464 14.530 ( 7.462 0.000 0.149) 7.464 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 7.574 7.574 2.687) 11.044 0.757 ( 16.282 16.282 3.100) 23.234 1.178 ( 23.178 23.178 1.423) 32.810 1.734 ( 3.751 3.751 -3.815) 6.534 1.816 ( 6.088 6.088 -0.037) 8.610 2.193 ( 2.125 2.125 1.710) 3.457 2.294 ( -3.069 -3.069 -2.958) 5.252 2.779 ( 12.201 12.201 -10.546) 20.223 3.108 ( -5.561 -5.561 1.802) 8.068 3.980 ( 9.153 9.153 0.206) 12.946 4.068 ( 7.785 7.785 5.353) 12.242 5.497 ( -3.711 -3.711 -0.533) 5.275 10.453 ( -2.984 -2.984 -0.033) 4.220 10.623 ( -1.641 -1.641 0.520) 2.379 12.860 ( 42.988 42.988 -38.322) 71.865 14.029 ( -10.135 -10.135 -0.105) 14.333 14.073 ( -12.088 -12.088 1.673) 17.177 15.072 ( -10.886 -10.886 14.190) 20.938 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 18.404 5.403 -1.902) 19.274 1.125 ( 16.930 11.569 2.472) 20.654 1.677 ( 22.399 8.539 -0.770) 23.984 1.748 ( 0.378 9.491 -2.758) 9.891 2.049 ( 13.025 0.054 0.797) 13.049 2.229 ( -1.777 -1.211 -0.531) 2.215 2.282 ( 6.385 0.982 0.977) 6.534 2.876 ( -3.875 -3.019 0.808) 4.978 3.166 ( 11.168 8.461 -8.532) 16.404 3.939 ( -4.778 18.711 1.590) 19.376 4.503 ( 24.682 -3.802 4.644) 25.402 5.414 ( -3.521 -0.909 -0.179) 3.641 10.536 ( 8.198 -13.834 -0.588) 16.091 10.583 ( -0.555 -6.286 1.055) 6.398 13.142 ( -22.201 -6.697 4.877) 23.697 13.797 ( -10.818 -15.435 -1.177) 18.886 13.993 ( 13.008 19.946 -17.120) 29.329 14.992 ( 0.941 8.457 3.894) 9.358 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.25 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 22.088 3.557 -3.146) 22.592 1.404 ( 9.872 10.692 2.174) 14.714 1.734 ( -0.351 9.820 -2.246) 10.080 2.061 ( 10.196 2.884 -3.442) 11.141 2.228 ( 7.560 -1.910 1.958) 8.040 2.332 ( 10.497 -0.107 2.870) 10.882 2.466 ( 11.067 0.854 0.198) 11.101 2.776 ( -4.287 -3.198 0.769) 5.404 3.374 ( 6.897 6.426 -6.619) 11.518 3.821 ( -6.522 15.687 0.941) 17.015 5.004 ( 22.918 -3.281 4.292) 23.546 5.390 ( 2.057 2.039 0.056) 2.897 10.530 ( -1.423 -3.424 0.224) 3.715 10.833 ( 17.199 -24.480 0.077) 29.918 12.481 ( -34.978 -10.496 4.764) 36.828 13.507 ( -16.486 -22.017 -0.084) 27.505 14.315 ( 13.420 25.943 -8.962) 30.552 15.024 ( 1.089 14.122 0.618) 14.178 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 9.796 5.559 -0.807) 11.293 1.561 ( 10.435 5.836 -0.054) 11.956 1.759 ( 5.867 10.660 -2.412) 12.405 2.146 ( 2.398 1.706 -0.686) 3.022 2.407 ( 3.418 -0.729 1.466) 3.790 2.501 ( 6.432 -0.853 2.891) 7.104 2.718 ( 12.818 0.959 -0.285) 12.857 2.755 ( 3.412 -1.842 -1.241) 4.072 3.414 ( -2.974 3.669 -3.405) 5.822 3.671 ( -7.939 12.633 0.370) 14.925 5.420 ( 16.727 -2.310 3.158) 17.179 5.507 ( 8.637 2.854 0.075) 9.097 10.529 ( 1.772 -4.538 -0.042) 4.872 11.236 ( 21.365 -27.558 0.020) 34.870 11.794 ( -30.662 -8.361 1.343) 31.810 13.127 ( -20.197 -25.308 -0.141) 32.380 14.532 ( 8.194 25.286 -2.820) 26.730 15.014 ( -2.209 17.590 -0.069) 17.728 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.42 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 2.104 8.610 0.583) 8.883 1.652 ( -0.030 6.836 -0.437) 6.850 2.060 ( 15.803 4.523 -2.681) 16.654 2.214 ( 4.747 1.875 1.372) 5.285 2.379 ( -2.884 -0.063 1.151) 3.106 2.577 ( -0.379 -0.193 -0.979) 1.068 2.876 ( 6.799 -1.499 -0.336) 6.971 2.967 ( 9.992 0.217 -0.344) 10.000 3.294 ( -6.477 4.914 -0.829) 8.172 3.495 ( -9.051 10.239 0.045) 13.666 5.675 ( 8.366 0.781 0.646) 8.427 5.699 ( 7.911 -0.499 1.634) 8.093 10.619 ( 7.322 -5.302 -0.475) 9.052 11.236 ( -23.095 -6.870 -0.305) 24.097 11.702 ( 23.498 -29.062 0.008) 37.373 12.681 ( -22.820 -27.783 -0.111) 35.954 14.680 ( 6.615 24.526 -0.529) 25.408 14.936 ( -5.141 20.577 -0.011) 21.209 ======================= Grid point 188 (41/84) ======================= q-point: (-0.50 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -1.128 7.972 0.049) 8.051 1.638 ( 1.128 7.972 0.049) 8.051 2.243 ( -4.164 1.885 1.710) 4.881 2.243 ( 4.164 1.885 1.710) 4.881 2.467 ( -9.595 0.902 -2.885) 10.060 2.467 ( 9.595 0.902 -2.885) 10.060 3.009 ( -5.350 -2.368 0.189) 5.853 3.009 ( 5.350 -2.368 0.189) 5.853 3.309 ( -8.040 9.189 -0.012) 12.210 3.309 ( 8.040 9.189 -0.012) 12.210 5.774 ( -0.814 -0.045 0.981) 1.276 5.774 ( 0.814 -0.045 0.981) 1.276 10.845 ( -14.779 -5.960 -0.719) 15.952 10.845 ( 14.779 -5.960 -0.719) 15.952 12.195 ( -23.973 -29.136 -0.043) 37.731 12.195 ( 23.973 -29.136 -0.043) 37.731 14.814 ( -6.389 22.997 0.050) 23.868 14.814 ( 6.389 22.997 0.050) 23.868 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 14.913 14.913 -3.196) 21.331 1.418 ( 15.163 15.163 2.183) 21.555 1.900 ( 11.786 11.786 -1.869) 16.772 1.938 ( 5.827 5.827 -4.074) 9.192 2.096 ( 6.204 6.204 2.828) 9.218 2.209 ( 0.221 0.221 -0.354) 0.472 2.338 ( 5.030 5.030 1.425) 7.255 2.789 ( -4.510 -4.510 1.443) 6.539 3.377 ( 9.758 9.758 -7.455) 15.685 4.316 ( 3.528 3.528 5.659) 7.544 4.475 ( 13.963 13.963 0.472) 19.753 5.406 ( 0.678 0.678 0.052) 0.960 10.303 ( -4.578 -4.578 0.777) 6.521 10.508 ( -3.343 -3.343 0.133) 4.730 12.772 ( -26.318 -26.318 6.707) 37.819 13.407 ( -19.802 -19.802 -0.239) 28.005 14.489 ( 22.525 22.525 -12.905) 34.370 15.176 ( 8.553 8.553 1.324) 12.168 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 19.457 11.046 -3.216) 22.604 1.680 ( 9.069 14.817 2.083) 17.497 1.974 ( 0.522 12.291 -2.444) 12.543 2.150 ( 7.037 4.984 -3.834) 9.437 2.186 ( 6.945 -1.699 1.614) 7.329 2.340 ( 9.749 1.426 3.228) 10.368 2.502 ( 10.589 3.119 0.431) 11.047 2.709 ( -2.686 -2.923 0.512) 4.003 3.516 ( 3.097 6.049 -4.495) 8.148 4.183 ( -9.350 16.257 2.677) 18.944 4.940 ( 23.240 -1.192 2.029) 23.359 5.461 ( 4.867 4.865 0.045) 6.882 10.323 ( 4.017 -18.208 1.163) 18.682 10.472 ( 1.872 -5.565 -0.429) 5.887 12.160 ( -31.065 -20.111 3.199) 37.144 12.986 ( -21.281 -26.845 -0.206) 34.257 14.864 ( 13.918 24.503 -5.913) 28.794 15.324 ( 5.464 13.710 0.358) 14.763 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 15.721 8.503 -2.137) 18.000 1.799 ( 3.445 13.682 1.552) 14.194 2.005 ( 3.943 12.429 -2.421) 13.262 2.194 ( 2.130 2.727 -0.265) 3.471 2.389 ( 5.028 -0.850 0.912) 5.180 2.489 ( 5.279 -0.115 2.544) 5.861 2.720 ( 5.260 -0.914 -0.991) 5.430 2.753 ( 12.302 2.541 -0.386) 12.567 3.505 ( -3.507 4.582 -1.983) 6.101 3.973 ( -10.793 14.559 1.068) 18.155 5.371 ( 17.925 -1.526 1.866) 18.086 5.597 ( 7.656 5.714 0.025) 9.553 10.369 ( 1.789 -12.657 0.305) 12.786 10.668 ( 15.461 -22.270 0.017) 27.111 11.542 ( -28.020 -15.830 0.865) 32.194 12.523 ( -23.507 -31.254 -0.187) 39.108 15.085 ( 8.197 25.771 -2.236) 27.135 15.395 ( 1.461 17.826 0.120) 17.886 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.42 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 2.624 11.357 -0.240) 11.658 1.847 ( 1.218 11.921 0.702) 12.004 2.180 ( 8.969 6.152 -1.939) 11.048 2.276 ( 7.604 4.446 0.423) 8.819 2.379 ( -2.794 0.105 1.654) 3.248 2.572 ( 0.957 -0.272 -0.876) 1.326 2.855 ( 6.912 -0.126 -0.218) 6.916 2.980 ( 7.119 1.541 -0.629) 7.311 3.427 ( -1.607 7.270 -0.322) 7.452 3.744 ( -11.262 12.382 0.210) 16.739 5.663 ( 10.113 -0.560 1.308) 10.213 5.740 ( 5.269 3.641 0.263) 6.409 10.451 ( 6.734 -11.333 -0.261) 13.186 11.026 ( -20.790 -13.500 -0.210) 24.789 11.051 ( 20.290 -30.230 0.148) 36.409 12.023 ( -24.680 -33.617 -0.100) 41.704 15.224 ( 5.579 25.785 -0.667) 26.390 15.388 ( -1.954 21.422 0.074) 21.511 ======================= Grid point 201 (46/84) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -0.510 11.994 0.200) 12.007 1.852 ( 0.510 11.994 0.200) 12.007 2.291 ( -4.012 2.443 1.644) 4.977 2.291 ( 4.012 2.443 1.644) 4.977 2.497 ( -8.212 2.002 -2.285) 8.755 2.497 ( 8.212 2.002 -2.285) 8.755 2.984 ( -4.944 0.297 -0.042) 4.953 2.984 ( 4.944 0.297 -0.042) 4.953 3.521 ( -9.484 10.543 0.000) 14.181 3.521 ( 9.484 10.543 0.000) 14.181 5.783 ( -1.604 1.186 0.724) 2.122 5.783 ( 1.604 1.186 0.724) 2.122 10.661 ( -13.850 -11.811 -0.470) 18.209 10.661 ( 13.850 -11.811 -0.470) 18.209 11.518 ( -23.902 -33.648 0.042) 41.273 11.518 ( 23.902 -33.648 0.042) 41.273 15.324 ( -4.101 24.247 -0.086) 24.592 15.324 ( 4.101 24.247 -0.086) 24.592 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 15.707 15.707 -2.745) 22.382 1.961 ( 10.606 10.606 2.025) 15.135 2.171 ( 1.418 1.418 1.321) 2.401 2.191 ( 6.059 6.059 -2.836) 9.026 2.242 ( 5.288 5.288 -2.502) 7.886 2.411 ( 5.054 5.054 2.823) 7.684 2.621 ( 8.784 8.784 0.718) 12.443 2.669 ( -0.359 -0.359 -0.070) 0.512 3.595 ( 1.444 1.444 -2.355) 3.117 4.343 ( -1.998 -1.998 3.126) 4.213 5.065 ( 13.897 13.897 0.176) 19.654 5.586 ( 6.980 6.980 0.050) 9.872 10.057 ( -6.928 -6.928 0.926) 9.841 10.391 ( -2.398 -2.398 -0.204) 3.398 11.680 ( -25.345 -25.345 1.497) 35.874 12.431 ( -26.722 -26.722 -0.180) 37.791 15.285 ( 16.220 16.220 -3.238) 23.166 15.568 ( 9.708 9.708 0.273) 13.731 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 13.849 12.141 -1.674) 18.493 2.077 ( 2.203 12.387 1.551) 12.677 2.219 ( 2.611 4.826 -0.765) 5.540 2.265 ( 3.647 6.648 -0.902) 7.636 2.379 ( 4.732 -0.084 0.370) 4.747 2.498 ( 3.293 0.789 1.130) 3.570 2.731 ( 6.543 2.624 -0.480) 7.066 2.847 ( 11.980 6.881 0.135) 13.816 3.585 ( -1.837 2.858 -0.884) 3.511 4.192 ( -10.445 5.287 1.429) 11.793 5.402 ( 16.268 5.339 0.373) 17.126 5.731 ( 6.523 6.872 0.175) 9.476 10.021 ( 2.701 -16.363 0.394) 16.590 10.393 ( 3.158 -7.814 0.019) 8.428 11.157 ( -24.429 -20.786 0.456) 32.079 11.883 ( -26.324 -30.142 -0.114) 40.019 15.546 ( 9.526 18.472 -1.595) 20.844 15.721 ( 5.146 13.425 0.226) 14.379 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.42 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 4.388 11.328 -0.271) 12.151 2.104 ( 0.642 11.814 0.919) 11.867 2.277 ( 2.737 3.447 0.108) 4.403 2.369 ( 2.764 1.307 -0.746) 3.147 2.410 ( 3.588 4.986 1.153) 6.250 2.566 ( 1.949 -0.295 -0.938) 2.183 2.891 ( 8.036 4.178 -0.212) 9.060 3.051 ( 5.620 5.620 -0.363) 7.957 3.568 ( 2.136 5.929 -0.063) 6.302 3.955 ( -12.107 7.111 0.351) 14.046 5.685 ( 10.659 3.136 0.468) 11.121 5.833 ( 2.875 5.166 0.325) 5.921 10.139 ( 8.336 -17.926 -0.093) 19.769 10.545 ( 11.957 -17.884 0.199) 21.514 10.700 ( -19.435 -17.894 -0.006) 26.418 11.352 ( -24.774 -30.556 -0.030) 39.338 15.695 ( 5.268 19.413 -0.703) 20.128 15.784 ( 1.084 16.524 0.090) 16.560 ======================= Grid point 214 (50/84) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( -0.675 11.815 0.259) 11.837 2.104 ( 0.675 11.815 0.259) 11.837 2.333 ( -2.718 1.615 1.272) 3.408 2.333 ( 2.718 1.615 1.272) 3.408 2.541 ( -4.559 1.915 -1.335) 5.122 2.541 ( 4.559 1.915 -1.335) 5.122 3.039 ( -5.411 5.321 -0.295) 7.595 3.039 ( 5.412 5.321 -0.295) 7.595 3.712 ( -10.663 7.346 0.061) 12.948 3.712 ( 10.663 7.346 0.061) 12.948 5.831 ( -3.422 3.499 0.429) 4.913 5.831 ( 3.422 3.499 0.429) 4.913 10.362 ( -13.390 -16.801 -0.184) 21.485 10.362 ( 13.390 -16.801 -0.184) 21.485 10.882 ( -20.153 -26.920 0.116) 33.627 10.882 ( 20.153 -26.920 0.116) 33.627 15.771 ( -2.186 18.679 -0.200) 18.807 15.771 ( 2.186 18.679 -0.200) 18.807 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 10.561 10.561 -1.065) 14.973 2.253 ( 2.538 2.538 1.114) 3.759 2.291 ( 5.784 5.784 1.106) 8.254 2.372 ( 0.977 0.977 0.532) 1.480 2.411 ( 4.407 4.407 -1.154) 6.338 2.518 ( 1.422 1.422 -0.675) 2.122 2.846 ( 8.193 8.193 -0.190) 11.588 3.031 ( 10.192 10.192 0.312) 14.417 3.623 ( 1.078 1.078 -0.253) 1.546 4.184 ( -5.206 -5.206 0.907) 7.418 5.579 ( 10.651 10.651 -0.139) 15.063 5.863 ( 5.448 5.448 0.331) 7.711 9.795 ( -4.987 -4.987 0.067) 7.053 10.276 ( -3.552 -3.552 0.252) 5.030 10.717 ( -20.925 -20.925 0.312) 29.595 11.291 ( -27.086 -27.086 -0.055) 38.306 15.850 ( 11.222 11.222 -1.075) 15.906 15.945 ( 8.255 8.255 0.195) 11.676 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.42 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 3.570 6.459 -0.189) 7.382 2.297 ( 1.891 6.525 0.521) 6.813 2.358 ( 1.080 5.172 0.656) 5.324 2.383 ( 0.081 1.375 1.394) 1.960 2.499 ( 4.300 2.968 -0.726) 5.275 2.562 ( 2.072 -0.063 -1.137) 2.365 3.037 ( 9.447 9.485 -0.269) 13.390 3.210 ( 5.168 9.272 -0.053) 10.615 3.660 ( 3.896 2.943 0.107) 4.884 4.021 ( -9.726 -0.527 0.292) 9.744 5.790 ( 8.794 6.454 -0.018) 10.908 5.939 ( 1.656 4.711 0.351) 5.006 9.811 ( 6.054 -11.854 -0.094) 13.311 10.261 ( 2.632 -10.821 0.342) 11.142 10.322 ( -17.067 -17.739 0.282) 24.618 10.778 ( -22.075 -25.000 -0.014) 33.351 16.021 ( 5.589 12.213 -0.659) 13.448 16.064 ( 3.393 10.608 0.010) 11.137 ======================= Grid point 227 (53/84) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( -0.940 6.005 0.024) 6.078 2.307 ( 0.940 6.005 0.024) 6.078 2.373 ( -0.696 3.753 1.214) 4.006 2.373 ( 0.696 3.753 1.214) 4.006 2.569 ( -1.723 0.807 -0.840) 2.080 2.569 ( 1.723 0.807 -0.840) 2.080 3.200 ( -5.371 9.766 -0.278) 11.149 3.200 ( 5.371 9.766 -0.278) 11.149 3.811 ( -9.846 2.175 0.143) 10.085 3.811 ( 9.846 2.175 0.143) 10.085 5.920 ( -3.648 4.777 0.206) 6.014 5.920 ( 3.648 4.777 0.206) 6.014 10.014 ( -12.777 -15.271 0.082) 19.911 10.014 ( 12.777 -15.271 0.082) 19.911 10.412 ( -12.599 -19.077 0.174) 22.863 10.412 ( 12.599 -19.077 0.174) 22.863 16.088 ( -1.033 12.004 -0.293) 12.052 16.088 ( 1.033 12.004 -0.293) 12.052 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.42 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 1.554 1.554 0.316) 2.220 2.359 ( 0.124 0.124 -0.038) 0.180 2.442 ( 3.570 3.570 1.459) 5.255 2.462 ( 2.661 2.661 0.836) 3.855 2.549 ( 2.254 2.254 -0.686) 3.261 2.571 ( 1.058 1.058 -1.189) 1.911 3.247 ( 9.963 9.963 -0.257) 14.092 3.391 ( 6.553 6.553 -0.144) 9.269 3.704 ( 2.396 2.396 0.312) 3.403 3.950 ( -5.786 -5.786 0.202) 8.185 5.923 ( 5.819 5.819 -0.069) 8.229 6.011 ( 1.921 1.921 0.265) 2.729 9.686 ( -0.171 -0.171 0.037) 0.245 10.002 ( -12.900 -12.900 0.561) 18.252 10.092 ( -5.050 -5.050 0.341) 7.149 10.329 ( -17.776 -17.776 -0.097) 25.139 16.206 ( 5.907 5.907 -0.540) 8.371 16.224 ( 4.932 4.932 -0.156) 6.977 ======================= Grid point 240 (55/84) ======================= q-point: (-0.50 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( -0.841 0.581 0.212) 1.044 2.350 ( 0.841 0.581 0.212) 1.044 2.480 ( -0.487 3.969 0.894) 4.098 2.480 ( 0.487 3.969 0.894) 4.098 2.583 ( -0.540 0.785 -0.731) 1.201 2.583 ( 0.540 0.785 -0.731) 1.201 3.410 ( -4.664 9.538 -0.253) 10.620 3.410 ( 4.664 9.538 -0.253) 10.620 3.807 ( -7.181 -2.152 0.302) 7.503 3.807 ( 7.181 -2.152 0.302) 7.503 6.009 ( -2.222 3.379 0.088) 4.045 6.009 ( 2.222 3.379 0.088) 4.045 9.782 ( -8.430 -6.688 0.423) 10.769 9.782 ( 8.430 -6.688 0.423) 10.769 10.084 ( -5.298 -12.327 0.059) 13.417 10.084 ( 5.298 -12.327 0.059) 13.417 16.270 ( -0.406 5.752 -0.359) 5.777 16.270 ( 0.406 5.752 -0.359) 5.777 ======================= Grid point 259 (56/84) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( 0.000 0.000 0.166) 0.166 2.355 ( 0.000 0.000 0.166) 0.166 2.517 ( 0.000 0.000 0.829) 0.829 2.517 ( 0.000 0.000 0.829) 0.829 2.596 ( 0.000 0.000 -0.640) 0.640 2.596 ( 0.000 0.000 -0.640) 0.640 3.532 ( 0.000 0.000 -0.433) 0.433 3.532 ( 0.000 0.000 -0.433) 0.433 3.764 ( 0.000 0.000 0.553) 0.553 3.764 ( 0.000 0.000 0.553) 0.553 6.046 ( 0.000 0.000 0.053) 0.053 6.046 ( 0.000 0.000 0.053) 0.053 9.723 ( 0.000 0.000 0.741) 0.741 9.723 ( 0.000 0.000 0.741) 0.741 9.944 ( 0.000 0.000 -0.178) 0.178 9.944 ( 0.000 0.000 -0.178) 0.178 16.329 ( 0.000 0.000 -0.383) 0.383 16.329 ( 0.000 0.000 -0.383) 0.383 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 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| 0.395 ( 0.000 0.000 4.099) 4.099 0.395 ( 0.000 0.000 4.099) 4.099 0.524 ( -0.000 0.000 5.391) 5.391 1.585 ( 0.000 -0.000 -2.076) 2.076 1.585 ( 0.000 0.000 -2.076) 2.076 2.184 ( 0.000 0.000 0.909) 0.909 2.184 ( -0.000 0.000 0.909) 0.909 2.404 ( 0.000 0.000 -2.616) 2.616 3.464 ( 0.000 0.000 0.808) 0.808 3.780 ( 0.000 0.000 -0.064) 0.064 3.780 ( 0.000 0.000 -0.064) 0.064 5.615 ( 0.000 0.000 0.176) 0.176 10.532 ( -0.000 -0.000 0.123) 0.123 10.532 ( -0.000 0.000 0.123) 0.123 10.645 ( -0.000 -0.000 -0.027) 0.027 14.238 ( 0.000 0.000 -0.001) 0.001 14.238 ( 0.000 0.000 -0.001) 0.001 15.937 ( -0.000 0.000 0.079) 0.079 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -0.130 0.000 3.990) 3.992 0.663 ( 19.653 0.000 2.679) 19.835 0.923 ( 34.218 0.000 0.993) 34.232 1.582 ( -0.258 0.000 -2.077) 2.093 1.748 ( 13.584 0.000 -1.466) 13.663 2.207 ( 2.400 0.000 0.813) 2.534 2.251 ( 0.351 0.000 -1.408) 1.451 2.478 ( 11.531 0.000 -2.837) 11.875 3.259 ( -11.587 0.000 0.998) 11.630 3.764 ( -1.500 0.000 -0.055) 1.501 4.120 ( 23.762 0.000 1.086) 23.787 5.535 ( -5.922 0.000 -0.025) 5.922 10.605 ( 6.962 0.000 0.101) 6.963 10.630 ( -1.160 0.000 -0.063) 1.161 11.536 ( 75.100 0.000 -10.527) 75.835 14.153 ( -10.969 0.000 0.194) 10.971 14.186 ( -5.095 0.000 -0.000) 5.095 15.488 ( -34.073 0.000 3.276) 34.230 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 14.867 0.000 -0.363) 14.871 1.059 ( 17.150 0.000 2.112) 17.279 1.575 ( -0.389 0.000 -2.070) 2.107 1.578 ( 27.113 0.000 -0.432) 27.116 2.064 ( 15.652 0.000 0.600) 15.664 2.230 ( 0.124 0.000 -0.510) 0.525 2.292 ( 6.084 0.000 0.538) 6.108 2.799 ( 16.419 0.000 -3.020) 16.695 3.049 ( -8.527 0.000 -0.631) 8.551 3.717 ( -3.020 0.000 -0.034) 3.020 4.639 ( 25.394 0.000 2.496) 25.516 5.419 ( -4.711 0.000 -0.177) 4.714 10.598 ( -1.723 0.000 0.044) 1.723 10.816 ( 13.357 0.000 0.044) 13.357 12.916 ( 50.536 0.000 -5.475) 50.831 13.642 ( -36.007 0.000 -2.060) 36.065 14.029 ( -10.028 0.000 -0.001) 10.028 14.973 ( -12.124 0.000 1.714) 12.245 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 22.193 0.000 -1.876) 22.272 1.339 ( 9.860 0.000 2.037) 10.068 1.567 ( -0.334 0.000 -2.015) 2.042 1.975 ( 10.821 0.000 -1.615) 10.940 2.299 ( 8.114 0.000 1.680) 8.286 2.377 ( 12.982 0.000 0.934) 13.016 2.464 ( 10.511 0.000 0.215) 10.513 2.846 ( -7.666 0.000 1.496) 7.811 3.146 ( 12.293 0.000 -5.077) 13.300 3.639 ( -4.593 0.000 -0.009) 4.593 5.135 ( 21.968 0.000 2.646) 22.126 5.371 ( 0.880 0.000 0.020) 0.880 10.568 ( -0.946 0.000 0.063) 0.948 11.148 ( 18.595 0.000 -0.021) 18.595 12.709 ( -41.550 0.000 4.404) 41.783 13.774 ( -14.610 0.000 -0.008) 14.610 13.775 ( 25.811 0.000 -6.985) 26.740 14.853 ( -2.901 0.000 0.125) 2.903 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 4.098 0.000 1.786) 4.471 1.508 ( 23.360 0.000 -1.940) 23.440 1.562 ( -0.183 0.000 -1.766) 1.776 2.109 ( 4.505 0.000 -0.669) 4.555 2.461 ( 5.083 0.000 1.786) 5.388 2.564 ( 1.739 0.000 1.410) 2.239 2.708 ( 12.563 0.000 0.044) 12.563 2.748 ( 2.154 0.000 -1.100) 2.418 3.291 ( 1.129 0.000 -2.502) 2.745 3.527 ( -6.273 0.000 0.007) 6.273 5.470 ( 8.484 0.000 0.219) 8.487 5.526 ( 15.311 0.000 1.923) 15.431 10.573 ( 1.864 0.000 -0.086) 1.866 11.572 ( 22.167 0.000 -0.068) 22.167 11.913 ( -34.520 0.000 1.050) 34.535 13.430 ( -18.605 0.000 -0.024) 18.605 14.160 ( 13.039 0.000 -1.890) 13.175 14.787 ( -4.097 0.000 -0.187) 4.101 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.42 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 1.466 0.000 1.028) 1.791 1.558 ( -0.227 0.000 -1.051) 1.075 1.967 ( 20.279 0.000 -1.194) 20.314 2.203 ( 4.976 0.000 -0.192) 4.980 2.434 ( -5.815 0.000 3.467) 6.770 2.532 ( -3.443 0.000 -3.114) 4.642 2.892 ( 8.226 0.000 -0.059) 8.226 2.964 ( 11.876 0.000 0.001) 11.876 3.218 ( -6.892 0.000 -0.709) 6.929 3.379 ( -8.111 0.000 0.010) 8.111 5.667 ( 9.177 0.000 0.208) 9.179 5.757 ( 6.680 0.000 1.330) 6.811 10.663 ( 7.245 0.000 -0.350) 7.254 11.300 ( -24.745 0.000 -0.198) 24.745 12.050 ( 23.811 0.000 -0.084) 23.811 13.012 ( -21.711 0.000 -0.049) 21.711 14.371 ( 8.454 0.000 -0.243) 8.457 14.678 ( -6.351 0.000 -0.054) 6.351 ======================= Grid point 344 (63/84) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -0.599 0.000 -0.022) 0.599 1.550 ( 0.599 0.000 -0.022) 0.599 2.271 ( -6.024 0.000 2.534) 6.535 2.271 ( 6.024 0.000 2.534) 6.535 2.382 ( -8.461 0.000 -3.359) 9.103 2.382 ( 8.461 0.000 -3.359) 9.103 3.058 ( -7.985 0.000 0.132) 7.986 3.058 ( 7.985 0.000 0.132) 7.986 3.191 ( -10.077 0.000 0.003) 10.077 3.191 ( 10.077 0.000 0.003) 10.077 5.798 ( -2.599 0.000 0.661) 2.682 5.798 ( 2.599 0.000 0.661) 2.682 10.890 ( -15.162 0.000 -0.504) 15.170 10.890 ( 15.162 0.000 -0.504) 15.170 12.542 ( -23.569 0.000 -0.073) 23.569 12.542 ( 23.569 0.000 -0.073) 23.569 14.533 ( -7.458 0.000 0.091) 7.459 14.533 ( 7.458 0.000 0.091) 7.459 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 1.690 1.690 1.970) 3.097 0.821 ( 15.177 15.177 2.050) 21.561 1.202 ( 21.468 21.468 0.531) 30.364 1.659 ( 3.448 3.448 -2.322) 5.400 1.811 ( 8.535 8.535 -0.229) 12.073 2.223 ( 2.038 2.038 0.829) 2.999 2.242 ( -1.708 -1.708 -1.437) 2.811 2.625 ( 13.270 13.270 -3.486) 19.087 3.130 ( -8.556 -8.556 0.435) 12.108 3.984 ( 9.380 9.380 0.131) 13.267 4.148 ( 9.591 9.591 1.862) 13.691 5.490 ( -3.784 -3.784 -0.143) 5.354 10.451 ( -2.959 -2.959 -0.126) 4.186 10.635 ( -1.402 -1.402 0.424) 2.028 12.338 ( 57.247 57.247 -10.996) 81.703 14.027 ( -10.218 -10.218 -0.065) 14.451 14.092 ( -13.931 -13.931 0.388) 19.705 15.241 ( -16.743 -16.743 3.031) 23.872 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 15.715 3.551 -1.164) 16.154 1.179 ( 16.844 11.027 1.830) 20.216 1.659 ( 19.481 7.767 -0.512) 20.979 1.684 ( 1.615 8.886 -2.306) 9.321 2.075 ( 14.548 1.557 1.146) 14.676 2.212 ( -0.055 -1.565 -0.755) 1.738 2.303 ( 5.901 1.359 0.627) 6.088 2.907 ( 4.266 3.195 2.278) 5.796 3.001 ( 4.198 2.964 -5.834) 7.774 3.962 ( -5.002 20.538 0.559) 21.146 4.586 ( 25.004 -4.981 2.266) 25.596 5.410 ( -3.161 -0.659 -0.095) 3.230 10.522 ( 6.847 -11.899 -0.434) 13.735 10.606 ( 0.672 -7.568 0.727) 7.632 13.302 ( 3.668 11.512 9.825) 15.573 13.591 ( -0.198 10.165 -14.880) 18.022 13.817 ( -12.659 -17.929 -0.683) 21.959 15.042 ( -2.768 6.159 0.966) 6.821 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.25 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 21.869 3.320 -1.975) 22.207 1.455 ( 9.496 10.505 1.901) 14.288 1.681 ( 0.089 9.835 -1.949) 10.026 2.001 ( 10.324 2.743 -1.604) 10.802 2.269 ( 7.802 -2.490 1.328) 8.297 2.375 ( 12.709 0.002 0.948) 12.745 2.470 ( 10.167 0.815 0.180) 10.201 2.798 ( -6.548 -3.726 0.938) 7.592 3.246 ( 10.097 8.494 -3.898) 13.759 3.836 ( -7.033 16.942 0.355) 18.347 5.085 ( 22.403 -4.563 2.302) 22.978 5.391 ( 2.035 2.060 0.036) 2.896 10.533 ( -1.419 -3.225 0.077) 3.525 10.836 ( 16.970 -24.226 0.111) 29.579 12.585 ( -40.018 -12.031 3.479) 41.932 13.506 ( -16.675 -22.168 0.003) 27.739 14.133 ( 22.606 28.762 -5.707) 37.025 15.032 ( 0.094 13.945 0.099) 13.945 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 17.584 2.192 -1.371) 17.773 1.586 ( 4.029 9.472 1.312) 10.377 1.708 ( 4.851 10.599 -1.784) 11.792 2.128 ( 4.251 1.862 -0.630) 4.684 2.449 ( 6.242 -1.175 1.586) 6.546 2.554 ( 1.371 -0.875 1.521) 2.227 2.710 ( 12.604 0.403 -0.296) 12.614 2.727 ( 3.270 -1.589 -1.029) 3.779 3.349 ( -0.177 5.030 -1.916) 5.386 3.677 ( -8.279 13.160 0.133) 15.548 5.483 ( 14.835 -2.472 2.093) 15.184 5.506 ( 9.487 2.109 -0.222) 9.721 10.528 ( 1.400 -4.383 -0.042) 4.601 11.236 ( 21.339 -27.351 0.033) 34.691 11.822 ( -33.175 -8.781 0.875) 34.329 13.124 ( -20.211 -25.423 -0.086) 32.478 14.475 ( 11.841 25.735 -1.732) 28.382 15.012 ( -2.284 17.809 -0.082) 17.955 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.42 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 1.389 8.034 0.792) 8.192 1.640 ( 0.602 7.737 -0.688) 7.791 2.016 ( 18.651 4.744 -1.130) 19.278 2.219 ( 4.961 1.524 -0.295) 5.199 2.435 ( -5.456 0.095 3.354) 6.405 2.533 ( -2.595 0.144 -2.827) 3.840 2.873 ( 7.822 -1.385 0.009) 7.943 2.959 ( 10.076 -0.289 -0.266) 10.084 3.279 ( -4.550 5.497 -0.450) 7.150 3.496 ( -9.203 10.315 0.011) 13.823 5.685 ( 8.199 1.742 0.283) 8.387 5.734 ( 7.485 -1.968 1.094) 7.817 10.610 ( 6.928 -5.142 -0.297) 8.633 11.230 ( -24.011 -6.811 -0.181) 24.959 11.702 ( 23.470 -28.871 0.003) 37.207 12.678 ( -22.761 -27.811 -0.068) 35.938 14.669 ( 7.773 24.349 -0.323) 25.561 14.936 ( -4.981 20.676 -0.010) 21.267 ======================= Grid point 357 (69/84) ======================= q-point: (-0.50 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -0.455 8.113 0.030) 8.126 1.639 ( 0.455 8.113 0.030) 8.126 2.294 ( -5.939 2.037 2.794) 6.872 2.294 ( 5.939 2.037 2.794) 6.872 2.392 ( -9.470 1.128 -3.498) 10.158 2.392 ( 9.470 1.128 -3.498) 10.158 3.013 ( -4.851 -2.485 0.101) 5.451 3.013 ( 4.851 -2.485 0.101) 5.451 3.308 ( -7.972 9.166 -0.009) 12.148 3.308 ( 7.972 9.166 -0.009) 12.148 5.794 ( -1.574 -0.232 0.600) 1.701 5.794 ( 1.574 -0.232 0.600) 1.701 10.830 ( -14.781 -5.777 -0.444) 15.876 10.830 ( 14.781 -5.777 -0.444) 15.876 12.194 ( -23.910 -29.036 -0.026) 37.613 12.194 ( 23.910 -29.036 -0.026) 37.613 14.815 ( -6.518 22.857 0.031) 23.768 14.815 ( 6.518 22.857 0.031) 23.768 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 14.338 14.338 -2.054) 20.380 1.468 ( 15.334 15.334 1.799) 21.760 1.854 ( 5.780 5.780 -2.745) 8.623 1.866 ( 11.178 11.178 -0.965) 15.837 2.155 ( 4.940 4.940 2.393) 7.385 2.194 ( 2.541 2.541 -1.147) 3.772 2.363 ( 4.818 4.818 0.654) 6.845 2.825 ( -5.380 -5.380 1.393) 7.734 3.237 ( 12.523 12.523 -4.152) 18.191 4.414 ( 2.973 2.973 2.635) 4.961 4.485 ( 13.943 13.943 0.292) 19.721 5.407 ( 0.793 0.793 0.029) 1.122 10.316 ( -3.969 -3.969 0.326) 5.623 10.513 ( -3.875 -3.875 0.232) 5.485 12.923 ( -31.069 -31.069 5.311) 44.259 13.402 ( -19.827 -19.827 -0.148) 28.040 14.226 ( 31.405 31.405 -8.372) 45.196 15.193 ( 7.567 7.567 0.312) 10.706 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 20.012 11.276 -1.979) 23.055 1.731 ( 8.702 15.099 2.042) 17.546 1.916 ( 1.459 11.658 -2.230) 11.959 2.089 ( 8.148 5.335 -1.535) 9.860 2.217 ( 6.668 -2.207 0.879) 7.079 2.387 ( 10.932 1.513 1.029) 11.084 2.511 ( 9.487 3.561 0.328) 10.139 2.722 ( -4.391 -3.361 0.464) 5.549 3.432 ( 5.682 8.200 -2.379) 10.256 4.229 ( -10.955 17.978 1.216) 21.087 4.980 ( 23.477 -3.755 1.223) 23.807 5.462 ( 4.782 4.834 0.028) 6.800 10.346 ( 4.137 -18.465 0.700) 18.935 10.464 ( 1.418 -5.070 -0.247) 5.271 12.227 ( -34.300 -22.049 2.109) 40.831 12.982 ( -21.271 -26.916 -0.123) 34.306 14.745 ( 18.995 27.533 -3.627) 33.646 15.329 ( 5.173 13.666 0.100) 14.613 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 17.608 8.868 -1.246) 19.755 1.836 ( 2.495 13.750 1.411) 14.046 1.955 ( 3.648 12.534 -1.741) 13.170 2.182 ( 3.351 3.147 -0.513) 4.626 2.418 ( 8.358 -1.573 1.117) 8.578 2.534 ( 0.564 -0.931 1.280) 1.680 2.700 ( 5.273 -0.507 -0.656) 5.338 2.743 ( 12.123 3.013 -0.410) 12.498 3.468 ( -1.621 5.815 -1.053) 6.128 3.992 ( -11.827 15.226 0.516) 19.287 5.408 ( 17.539 -3.112 1.159) 17.850 5.597 ( 7.711 5.855 -0.017) 9.682 10.375 ( 1.023 -12.121 0.171) 12.166 10.668 ( 15.786 -22.572 0.030) 27.544 11.559 ( -29.625 -16.330 0.549) 33.832 12.520 ( -23.463 -31.226 -0.115) 39.059 15.041 ( 10.509 26.410 -1.372) 28.457 15.397 ( 1.417 17.994 0.055) 18.050 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.42 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 3.513 10.952 -0.103) 11.502 1.861 ( 0.282 12.610 0.433) 12.621 2.151 ( 13.808 7.731 -0.698) 15.840 2.263 ( 4.889 2.560 -0.782) 5.573 2.440 ( -4.350 0.478 3.077) 5.350 2.537 ( -0.395 0.116 -2.177) 2.215 2.853 ( 7.526 -0.169 -0.028) 7.528 2.967 ( 7.332 1.592 -0.411) 7.514 3.421 ( -0.618 7.600 -0.166) 7.627 3.747 ( -11.710 12.573 0.098) 17.182 5.690 ( 9.517 -1.463 0.865) 9.668 5.744 ( 5.639 3.759 0.096) 6.777 10.446 ( 6.362 -11.098 -0.164) 12.793 11.022 ( -21.919 -13.168 -0.104) 25.570 11.054 ( 20.799 -30.368 0.066) 36.808 12.021 ( -24.556 -33.565 -0.059) 41.589 15.210 ( 6.497 25.701 -0.410) 26.513 15.390 ( -2.008 21.479 0.043) 21.573 ======================= Grid point 370 (74/84) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -0.733 12.111 0.117) 12.134 1.856 ( 0.733 12.111 0.117) 12.134 2.338 ( -5.294 1.727 2.320) 6.032 2.338 ( 5.294 1.727 2.320) 6.032 2.438 ( -9.135 3.324 -2.704) 10.090 2.438 ( 9.135 3.324 -2.704) 10.090 2.983 ( -4.455 0.009 -0.026) 4.456 2.983 ( 4.455 0.009 -0.026) 4.456 3.521 ( -9.455 10.585 -0.004) 14.193 3.521 ( 9.455 10.585 -0.004) 14.193 5.798 ( -1.020 0.898 0.445) 1.430 5.798 ( 1.020 0.898 0.445) 1.430 10.652 ( -13.842 -11.530 -0.292) 18.018 10.652 ( 13.842 -11.530 -0.292) 18.018 11.519 ( -23.767 -33.577 0.027) 41.138 11.519 ( 23.767 -33.577 0.027) 41.138 15.322 ( -4.400 24.126 -0.053) 24.524 15.322 ( 4.400 24.126 -0.053) 24.524 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 16.475 16.475 -1.630) 23.356 2.019 ( 10.398 10.398 3.034) 15.015 2.117 ( 6.820 6.820 -3.476) 10.251 2.187 ( 1.985 1.985 -0.201) 2.814 2.212 ( 5.326 5.326 -0.037) 7.532 2.456 ( 4.968 4.968 1.098) 7.111 2.634 ( 8.525 8.525 0.383) 12.062 2.668 ( -1.296 -1.296 0.015) 1.833 3.551 ( 3.079 3.079 -1.236) 4.527 4.402 ( -3.151 -3.151 1.706) 4.771 5.069 ( 13.686 13.686 0.109) 19.356 5.587 ( 7.046 7.046 0.033) 9.964 10.075 ( -7.306 -7.306 0.569) 10.347 10.387 ( -2.237 -2.237 -0.124) 3.167 11.711 ( -26.766 -26.766 0.953) 37.865 12.427 ( -26.652 -26.652 -0.111) 37.692 15.220 ( 18.300 18.300 -1.984) 25.957 15.573 ( 9.715 9.715 0.133) 13.739 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 15.308 12.720 -0.929) 19.924 2.115 ( 1.099 12.406 1.638) 12.562 2.191 ( 3.074 9.327 -1.453) 9.928 2.247 ( 3.151 3.414 -0.503) 4.673 2.393 ( 8.711 -0.701 0.619) 8.761 2.516 ( -0.256 -0.863 0.441) 1.002 2.722 ( 6.876 3.166 -0.285) 7.575 2.849 ( 11.397 7.426 0.067) 13.603 3.568 ( -0.822 3.613 -0.471) 3.735 4.220 ( -11.843 5.267 0.803) 12.987 5.409 ( 16.470 4.267 0.239) 17.016 5.734 ( 6.674 7.054 0.106) 9.711 10.029 ( 2.114 -16.635 0.242) 16.771 10.393 ( 3.410 -7.582 0.013) 8.313 11.166 ( -25.116 -21.066 0.286) 32.782 11.881 ( -26.262 -30.056 -0.070) 39.913 15.514 ( 10.687 19.044 -0.982) 21.860 15.725 ( 5.082 13.475 0.133) 14.403 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.42 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 5.106 11.408 -0.085) 12.499 2.121 ( -0.206 11.788 0.529) 11.801 2.291 ( 4.781 4.341 1.246) 6.577 2.330 ( 6.224 4.390 -2.198) 7.927 2.457 ( -1.436 1.238 2.298) 2.979 2.536 ( 1.933 -0.215 -1.662) 2.558 2.887 ( 8.119 4.104 -0.118) 9.098 3.044 ( 5.371 6.025 -0.219) 8.075 3.567 ( 2.561 6.100 -0.028) 6.616 3.961 ( -12.713 7.171 0.194) 14.597 5.695 ( 10.664 2.419 0.294) 10.939 5.840 ( 3.004 5.239 0.197) 6.043 10.138 ( 8.047 -17.877 -0.058) 19.605 10.549 ( 12.001 -17.766 0.124) 21.440 10.700 ( -19.718 -17.656 -0.007) 26.468 11.351 ( -24.659 -30.492 -0.016) 39.215 15.681 ( 5.905 19.419 -0.433) 20.301 15.786 ( 0.885 16.495 0.054) 16.519 ======================= Grid point 383 (78/84) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( -1.092 11.763 0.139) 11.814 2.109 ( 1.092 11.763 0.139) 11.814 2.364 ( -2.843 1.048 1.191) 3.256 2.364 ( 2.843 1.048 1.191) 3.256 2.509 ( -4.453 2.958 -1.210) 5.481 2.509 ( 4.453 2.958 -1.210) 5.481 3.033 ( -5.198 5.197 -0.178) 7.353 3.033 ( 5.198 5.197 -0.178) 7.353 3.713 ( -10.674 7.416 0.033) 12.997 3.713 ( 10.674 7.416 0.033) 12.997 5.840 ( -3.344 3.235 0.265) 4.660 5.840 ( 3.344 3.235 0.265) 4.660 10.358 ( -13.459 -16.538 -0.117) 21.323 10.358 ( 13.459 -16.538 -0.117) 21.323 10.884 ( -20.001 -26.838 0.075) 33.471 10.884 ( 20.001 -26.838 0.075) 33.471 15.767 ( -2.557 18.578 -0.123) 18.753 15.767 ( 2.557 18.578 -0.123) 18.753 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 11.388 11.388 -0.446) 16.111 2.266 ( 2.146 2.146 0.138) 3.038 2.321 ( 5.255 5.255 1.368) 7.557 2.380 ( 5.105 5.105 -1.396) 7.353 2.393 ( 2.912 2.912 1.001) 4.239 2.500 ( -0.509 -0.509 -0.766) 1.051 2.842 ( 8.186 8.186 -0.115) 11.577 3.037 ( 10.029 10.029 0.190) 14.184 3.618 ( 1.510 1.510 -0.132) 2.139 4.202 ( -5.912 -5.912 0.542) 8.379 5.577 ( 10.593 10.593 -0.086) 14.980 5.869 ( 5.550 5.550 0.204) 7.851 9.796 ( -5.277 -5.277 0.041) 7.463 10.281 ( -3.367 -3.367 0.156) 4.765 10.724 ( -20.962 -20.962 0.194) 29.645 11.290 ( -27.058 -27.058 -0.034) 38.266 15.828 ( 11.666 11.666 -0.664) 16.512 15.949 ( 8.150 8.150 0.118) 11.526 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.42 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 4.270 7.596 0.167) 8.716 2.299 ( 1.170 4.170 -0.147) 4.334 2.382 ( 0.971 6.389 1.221) 6.577 2.407 ( 1.012 3.136 0.378) 3.317 2.489 ( 3.036 1.615 0.204) 3.444 2.530 ( 3.067 -0.232 -1.509) 3.426 3.032 ( 9.378 9.448 -0.168) 13.313 3.209 ( 4.763 9.392 -0.030) 10.531 3.662 ( 4.104 3.112 0.071) 5.151 4.027 ( -10.104 -0.639 0.177) 10.126 5.789 ( 9.006 6.220 -0.010) 10.945 5.947 ( 1.588 4.685 0.216) 4.952 9.809 ( 6.060 -11.839 -0.061) 13.300 10.268 ( 2.602 -10.711 0.214) 11.025 10.327 ( -17.153 -17.427 0.172) 24.453 10.777 ( -21.983 -25.047 -0.007) 33.326 16.007 ( 5.966 12.292 -0.407) 13.670 16.064 ( 3.147 10.483 0.005) 10.945 ======================= Grid point 396 (81/84) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 211 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( -0.523 5.918 0.015) 5.941 2.307 ( 0.523 5.918 0.015) 5.941 2.400 ( -0.937 3.623 0.941) 3.858 2.400 ( 0.937 3.623 0.941) 3.858 2.549 ( -1.493 1.053 -0.710) 1.960 2.549 ( 1.493 1.053 -0.710) 1.960 3.195 ( -5.434 9.852 -0.172) 11.253 3.195 ( 5.434 9.852 -0.172) 11.253 3.814 ( -9.812 2.281 0.087) 10.074 3.814 ( 9.812 2.281 0.087) 10.074 5.925 ( -3.848 4.611 0.128) 6.007 5.925 ( 3.848 4.611 0.128) 6.007 10.015 ( -13.050 -15.000 0.043) 19.882 10.015 ( 13.050 -15.000 0.043) 19.882 10.416 ( -12.350 -19.071 0.114) 22.721 10.416 ( 12.350 -19.071 0.114) 22.721 16.082 ( -1.367 11.924 -0.181) 12.003 16.082 ( 1.367 11.924 -0.181) 12.003 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.42 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 1.293 1.293 0.393) 1.870 2.355 ( 0.940 0.940 -0.267) 1.356 2.484 ( 2.642 2.642 0.904) 3.844 2.485 ( 2.471 2.471 2.261) 4.162 2.531 ( 2.319 2.319 -0.812) 3.379 2.535 ( 1.668 1.668 -2.050) 3.126 3.242 ( 9.992 9.992 -0.167) 14.131 3.388 ( 6.313 6.313 -0.089) 8.929 3.711 ( 2.590 2.590 0.196) 3.668 3.955 ( -5.790 -5.790 0.131) 8.189 5.922 ( 5.908 5.908 -0.043) 8.355 6.017 ( 1.781 1.781 0.163) 2.524 9.687 ( 0.082 0.082 0.013) 0.117 10.013 ( -12.740 -12.740 0.346) 18.020 10.099 ( -5.178 -5.178 0.220) 7.326 10.327 ( -17.832 -17.832 -0.060) 25.218 16.195 ( 6.057 6.057 -0.334) 8.573 16.221 ( 4.743 4.743 -0.096) 6.708 ======================= Grid point 409 (83/84) ======================= q-point: (-0.50 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -0.631 0.563 0.123) 0.854 2.354 ( 0.631 0.563 0.123) 0.854 2.502 ( -0.233 4.030 0.897) 4.135 2.502 ( 0.233 4.030 0.897) 4.135 2.564 ( -0.367 0.705 -0.789) 1.120 2.564 ( 0.367 0.705 -0.789) 1.120 3.404 ( -4.650 9.439 -0.163) 10.523 3.404 ( 4.650 9.439 -0.163) 10.523 3.814 ( -7.018 -1.915 0.192) 7.278 3.814 ( 7.018 -1.915 0.192) 7.278 6.011 ( -2.408 3.308 0.054) 4.092 6.011 ( 2.409 3.308 0.054) 4.092 9.790 ( -8.846 -6.291 0.248) 10.858 9.790 ( 8.846 -6.291 0.248) 10.858 10.086 ( -4.940 -12.568 0.049) 13.504 10.086 ( 4.940 -12.568 0.049) 13.504 16.263 ( -0.603 5.705 -0.222) 5.741 16.263 ( 0.603 5.705 -0.222) 5.742 ======================= Grid point 428 (84/84) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 0.000 0.000 0.101) 0.101 2.359 ( 0.000 0.000 0.101) 0.101 2.538 ( 0.000 0.000 0.949) 0.949 2.538 ( 0.000 0.000 0.949) 0.949 2.578 ( 0.000 0.000 -0.833) 0.833 2.578 ( 0.000 0.000 -0.833) 0.833 3.523 ( 0.000 0.000 -0.268) 0.268 3.523 ( 0.000 0.000 -0.268) 0.268 3.776 ( 0.000 0.000 0.342) 0.342 3.776 ( 0.000 0.000 0.342) 0.342 6.047 ( 0.000 0.000 0.032) 0.032 6.047 ( 0.000 0.000 0.032) 0.032 9.738 ( 0.000 0.000 0.457) 0.457 9.738 ( 0.000 0.000 0.457) 0.457 9.940 ( 0.000 0.000 -0.110) 0.110 9.940 ( 0.000 0.000 -0.110) 0.110 16.321 ( 0.000 0.000 -0.237) 0.237 16.321 ( 0.000 0.000 -0.237) 0.237 =================== 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 3/12960 10.0 214.575 214.575 19.955 0.000 0.000 0.000 3/12960 20.0 108.633 108.633 6.072 0.000 0.000 0.000 3/12960 30.0 70.100 70.100 3.346 0.000 0.000 0.000 3/12960 40.0 50.861 50.861 2.380 0.000 0.000 0.000 3/12960 50.0 39.750 39.750 1.862 0.000 0.000 0.000 3/12960 60.0 32.666 32.666 1.532 0.000 0.000 0.000 3/12960 70.0 27.812 27.812 1.303 0.000 0.000 0.000 3/12960 80.0 24.301 24.301 1.136 0.000 0.000 0.000 3/12960 90.0 21.648 21.648 1.008 0.000 0.000 0.000 3/12960 100.0 19.570 19.570 0.908 0.000 0.000 0.000 3/12960 110.0 17.895 17.895 0.827 0.000 0.000 0.000 3/12960 120.0 16.510 16.510 0.760 0.000 0.000 0.000 3/12960 130.0 15.343 15.343 0.705 0.000 0.000 0.000 3/12960 140.0 14.342 14.342 0.657 0.000 0.000 0.000 3/12960 150.0 13.472 13.472 0.616 0.000 0.000 0.000 3/12960 160.0 12.708 12.708 0.581 0.000 0.000 0.000 3/12960 170.0 12.029 12.029 0.549 0.000 0.000 0.000 3/12960 180.0 11.422 11.422 0.521 0.000 0.000 0.000 3/12960 190.0 10.874 10.874 0.496 0.000 0.000 0.000 3/12960 200.0 10.378 10.378 0.473 0.000 0.000 0.000 3/12960 210.0 9.926 9.926 0.452 0.000 0.000 0.000 3/12960 220.0 9.511 9.511 0.433 0.000 0.000 0.000 3/12960 230.0 9.130 9.130 0.416 0.000 0.000 0.000 3/12960 240.0 8.779 8.779 0.400 0.000 0.000 0.000 3/12960 250.0 8.453 8.453 0.385 0.000 0.000 0.000 3/12960 260.0 8.151 8.151 0.371 0.000 0.000 0.000 3/12960 270.0 7.870 7.870 0.359 0.000 0.000 0.000 3/12960 280.0 7.607 7.607 0.347 0.000 0.000 0.000 3/12960 290.0 7.361 7.361 0.335 0.000 0.000 0.000 3/12960 300.0 7.130 7.130 0.325 0.000 0.000 0.000 3/12960 310.0 6.913 6.913 0.315 0.000 0.000 0.000 3/12960 320.0 6.709 6.709 0.306 0.000 0.000 0.000 3/12960 330.0 6.516 6.516 0.297 0.000 0.000 0.000 3/12960 340.0 6.334 6.334 0.289 0.000 0.000 0.000 3/12960 350.0 6.162 6.162 0.281 0.000 0.000 0.000 3/12960 360.0 5.999 5.999 0.274 0.000 0.000 0.000 3/12960 370.0 5.844 5.844 0.267 0.000 0.000 0.000 3/12960 380.0 5.697 5.697 0.260 0.000 0.000 0.000 3/12960 390.0 5.557 5.557 0.253 0.000 0.000 0.000 3/12960 400.0 5.423 5.423 0.247 0.000 0.000 0.000 3/12960 410.0 5.296 5.296 0.242 0.000 0.000 0.000 3/12960 420.0 5.175 5.175 0.236 0.000 0.000 0.000 3/12960 430.0 5.059 5.059 0.231 0.000 0.000 0.000 3/12960 440.0 4.947 4.947 0.226 0.000 0.000 0.000 3/12960 450.0 4.841 4.841 0.221 0.000 0.000 0.000 3/12960 460.0 4.739 4.739 0.216 0.000 0.000 0.000 3/12960 470.0 4.642 4.642 0.212 0.000 0.000 0.000 3/12960 480.0 4.548 4.548 0.208 0.000 0.000 0.000 3/12960 490.0 4.458 4.458 0.203 0.000 0.000 0.000 3/12960 500.0 4.371 4.371 0.200 0.000 0.000 0.000 3/12960 510.0 4.288 4.288 0.196 0.000 0.000 0.000 3/12960 520.0 4.207 4.207 0.192 0.000 0.000 0.000 3/12960 530.0 4.130 4.130 0.189 0.000 0.000 0.000 3/12960 540.0 4.055 4.055 0.185 0.000 0.000 0.000 3/12960 550.0 3.983 3.983 0.182 0.000 0.000 0.000 3/12960 560.0 3.914 3.914 0.179 0.000 0.000 0.000 3/12960 570.0 3.847 3.847 0.176 0.000 0.000 0.000 3/12960 580.0 3.782 3.782 0.173 0.000 0.000 0.000 3/12960 590.0 3.719 3.719 0.170 0.000 0.000 0.000 3/12960 600.0 3.658 3.658 0.167 0.000 0.000 0.000 3/12960 610.0 3.600 3.600 0.164 0.000 0.000 0.000 3/12960 620.0 3.543 3.543 0.162 0.000 0.000 0.000 3/12960 630.0 3.488 3.488 0.159 0.000 0.000 0.000 3/12960 640.0 3.434 3.434 0.157 0.000 0.000 0.000 3/12960 650.0 3.382 3.382 0.154 0.000 0.000 0.000 3/12960 660.0 3.332 3.332 0.152 0.000 0.000 0.000 3/12960 670.0 3.283 3.283 0.150 0.000 0.000 0.000 3/12960 680.0 3.235 3.235 0.148 0.000 0.000 0.000 3/12960 690.0 3.189 3.189 0.146 0.000 0.000 0.000 3/12960 700.0 3.145 3.145 0.144 0.000 0.000 0.000 3/12960 710.0 3.101 3.101 0.142 0.000 0.000 0.000 3/12960 720.0 3.059 3.059 0.140 0.000 0.000 0.000 3/12960 730.0 3.017 3.017 0.138 0.000 0.000 0.000 3/12960 740.0 2.977 2.977 0.136 0.000 0.000 0.000 3/12960 750.0 2.938 2.938 0.134 0.000 0.000 0.000 3/12960 760.0 2.900 2.900 0.132 0.000 0.000 0.000 3/12960 770.0 2.863 2.863 0.131 0.000 0.000 0.000 3/12960 780.0 2.826 2.826 0.129 0.000 0.000 0.000 3/12960 790.0 2.791 2.791 0.127 0.000 0.000 0.000 3/12960 800.0 2.757 2.757 0.126 0.000 0.000 0.000 3/12960 810.0 2.723 2.723 0.124 0.000 0.000 0.000 3/12960 820.0 2.690 2.690 0.123 0.000 0.000 0.000 3/12960 830.0 2.658 2.658 0.121 0.000 0.000 0.000 3/12960 840.0 2.627 2.627 0.120 0.000 0.000 0.000 3/12960 850.0 2.596 2.596 0.119 0.000 0.000 0.000 3/12960 860.0 2.566 2.566 0.117 0.000 0.000 0.000 3/12960 870.0 2.537 2.537 0.116 0.000 0.000 0.000 3/12960 880.0 2.509 2.509 0.115 0.000 0.000 0.000 3/12960 890.0 2.481 2.481 0.113 0.000 0.000 0.000 3/12960 900.0 2.454 2.454 0.112 0.000 0.000 0.000 3/12960 910.0 2.427 2.427 0.111 0.000 0.000 0.000 3/12960 920.0 2.401 2.401 0.110 0.000 0.000 0.000 3/12960 930.0 2.375 2.375 0.109 0.000 0.000 0.000 3/12960 940.0 2.350 2.350 0.107 0.000 0.000 0.000 3/12960 950.0 2.326 2.326 0.106 0.000 0.000 0.000 3/12960 960.0 2.302 2.302 0.105 0.000 0.000 0.000 3/12960 970.0 2.278 2.278 0.104 0.000 0.000 0.000 3/12960 980.0 2.255 2.255 0.103 0.000 0.000 0.000 3/12960 990.0 2.233 2.233 0.102 0.000 0.000 0.000 3/12960 1000.0 2.210 2.210 0.101 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m12125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:41:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|