----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:35:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.804752250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.804752250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.227304699999999 Atomic positions (fractional): *1 Lu 0.00000000000000 0.50000000000000 0.38700450459443 174.967 2 Lu 0.50000000000000 0.00000000000000 0.61299549540557 174.967 *3 I 0.50000000000000 0.00000000000000 0.18368544981398 126.904 4 I 0.00000000000000 0.50000000000000 0.81631455018602 126.904 *5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.804752250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.804752250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.227304699999999 Atomic positions (fractional): *1 Lu 0.00000000000000 0.50000000000000 0.38700450459443 174.967 > 1 2 Lu 0.50000000000000 0.00000000000000 0.61299549540557 174.967 > 2 *3 I 0.50000000000000 0.00000000000000 0.18368544981398 126.904 > 3 4 I 0.00000000000000 0.50000000000000 0.81631455018602 126.904 > 4 *5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.414256750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.414256750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.454609399999999 Atomic positions (fractional): *1 Lu 0.00000000000000 0.16666666666667 0.19350225229721 174.967 > 1 2 Lu 0.33333333333333 0.16666666666667 0.19350225229721 174.967 > 1 3 Lu 0.66666666666667 0.16666666666667 0.19350225229721 174.967 > 1 4 Lu 0.00000000000000 0.50000000000000 0.19350225229721 174.967 > 1 5 Lu 0.33333333333333 0.50000000000000 0.19350225229721 174.967 > 1 6 Lu 0.66666666666667 0.50000000000000 0.19350225229721 174.967 > 1 7 Lu 0.00000000000000 0.83333333333333 0.19350225229721 174.967 > 1 8 Lu 0.33333333333333 0.83333333333333 0.19350225229721 174.967 > 1 9 Lu 0.66666666666667 0.83333333333333 0.19350225229721 174.967 > 1 10 Lu 0.00000000000000 0.16666666666667 0.69350225229721 174.967 > 1 11 Lu 0.33333333333333 0.16666666666667 0.69350225229721 174.967 > 1 12 Lu 0.66666666666667 0.16666666666667 0.69350225229721 174.967 > 1 13 Lu 0.00000000000000 0.50000000000000 0.69350225229721 174.967 > 1 14 Lu 0.33333333333333 0.50000000000000 0.69350225229721 174.967 > 1 15 Lu 0.66666666666667 0.50000000000000 0.69350225229721 174.967 > 1 16 Lu 0.00000000000000 0.83333333333333 0.69350225229721 174.967 > 1 17 Lu 0.33333333333333 0.83333333333333 0.69350225229721 174.967 > 1 18 Lu 0.66666666666667 0.83333333333333 0.69350225229721 174.967 > 1 19 Lu 0.16666666666667 0.00000000000000 0.30649774770279 174.967 > 2 20 Lu 0.50000000000000 0.00000000000000 0.30649774770279 174.967 > 2 21 Lu 0.83333333333333 0.00000000000000 0.30649774770279 174.967 > 2 22 Lu 0.16666666666667 0.33333333333333 0.30649774770279 174.967 > 2 23 Lu 0.50000000000000 0.33333333333333 0.30649774770279 174.967 > 2 24 Lu 0.83333333333333 0.33333333333333 0.30649774770279 174.967 > 2 25 Lu 0.16666666666667 0.66666666666667 0.30649774770279 174.967 > 2 26 Lu 0.50000000000000 0.66666666666667 0.30649774770279 174.967 > 2 27 Lu 0.83333333333333 0.66666666666667 0.30649774770279 174.967 > 2 28 Lu 0.16666666666667 0.00000000000000 0.80649774770279 174.967 > 2 29 Lu 0.50000000000000 0.00000000000000 0.80649774770279 174.967 > 2 30 Lu 0.83333333333333 0.00000000000000 0.80649774770279 174.967 > 2 31 Lu 0.16666666666667 0.33333333333333 0.80649774770279 174.967 > 2 32 Lu 0.50000000000000 0.33333333333333 0.80649774770279 174.967 > 2 33 Lu 0.83333333333333 0.33333333333333 0.80649774770279 174.967 > 2 34 Lu 0.16666666666667 0.66666666666667 0.80649774770279 174.967 > 2 35 Lu 0.50000000000000 0.66666666666667 0.80649774770279 174.967 > 2 36 Lu 0.83333333333333 0.66666666666667 0.80649774770279 174.967 > 2 *37 I 0.16666666666667 0.00000000000000 0.09184272490699 126.904 > 3 38 I 0.50000000000000 0.00000000000000 0.09184272490699 126.904 > 3 39 I 0.83333333333333 0.00000000000000 0.09184272490699 126.904 > 3 40 I 0.16666666666667 0.33333333333333 0.09184272490699 126.904 > 3 41 I 0.50000000000000 0.33333333333333 0.09184272490699 126.904 > 3 42 I 0.83333333333333 0.33333333333333 0.09184272490699 126.904 > 3 43 I 0.16666666666667 0.66666666666667 0.09184272490699 126.904 > 3 44 I 0.50000000000000 0.66666666666667 0.09184272490699 126.904 > 3 45 I 0.83333333333333 0.66666666666667 0.09184272490699 126.904 > 3 46 I 0.16666666666667 0.00000000000000 0.59184272490699 126.904 > 3 47 I 0.50000000000000 0.00000000000000 0.59184272490699 126.904 > 3 48 I 0.83333333333333 0.00000000000000 0.59184272490699 126.904 > 3 49 I 0.16666666666667 0.33333333333333 0.59184272490699 126.904 > 3 50 I 0.50000000000000 0.33333333333333 0.59184272490699 126.904 > 3 51 I 0.83333333333333 0.33333333333333 0.59184272490699 126.904 > 3 52 I 0.16666666666667 0.66666666666667 0.59184272490699 126.904 > 3 53 I 0.50000000000000 0.66666666666667 0.59184272490699 126.904 > 3 54 I 0.83333333333333 0.66666666666667 0.59184272490699 126.904 > 3 55 I 0.00000000000000 0.16666666666667 0.40815727509301 126.904 > 4 56 I 0.33333333333333 0.16666666666667 0.40815727509301 126.904 > 4 57 I 0.66666666666667 0.16666666666667 0.40815727509301 126.904 > 4 58 I 0.00000000000000 0.50000000000000 0.40815727509301 126.904 > 4 59 I 0.33333333333333 0.50000000000000 0.40815727509301 126.904 > 4 60 I 0.66666666666667 0.50000000000000 0.40815727509301 126.904 > 4 61 I 0.00000000000000 0.83333333333333 0.40815727509301 126.904 > 4 62 I 0.33333333333333 0.83333333333333 0.40815727509301 126.904 > 4 63 I 0.66666666666667 0.83333333333333 0.40815727509301 126.904 > 4 64 I 0.00000000000000 0.16666666666667 0.90815727509301 126.904 > 4 65 I 0.33333333333333 0.16666666666667 0.90815727509301 126.904 > 4 66 I 0.66666666666667 0.16666666666667 0.90815727509301 126.904 > 4 67 I 0.00000000000000 0.50000000000000 0.90815727509301 126.904 > 4 68 I 0.33333333333333 0.50000000000000 0.90815727509301 126.904 > 4 69 I 0.66666666666667 0.50000000000000 0.90815727509301 126.904 > 4 70 I 0.00000000000000 0.83333333333333 0.90815727509301 126.904 > 4 71 I 0.33333333333333 0.83333333333333 0.90815727509301 126.904 > 4 72 I 0.66666666666667 0.83333333333333 0.90815727509301 126.904 > 4 *73 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 5 74 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 5 75 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 5 76 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 5 77 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 5 78 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 5 79 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 5 80 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 5 81 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 5 82 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 5 83 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 5 84 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 5 85 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 5 86 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 5 87 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 5 88 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 5 89 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 5 90 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 5 91 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 6 92 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 6 93 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 6 94 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 6 95 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 6 96 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 6 97 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 6 98 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 6 99 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 6 100 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 6 101 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 6 102 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 6 103 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 6 104 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 6 105 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 6 106 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 6 107 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 6 108 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5449751 0.0000000 0.0000000 0.0000000 5.5449751 0.0000000 0.0000000 0.0000000 4.2278669 -------------------------- Born effective charges -------------------------- 1 Lu 4.3695612 0.0000000 0.0000000 0.0000000 4.3695612 0.0000000 0.0000000 0.0000000 2.8242464 2 Lu 4.3695612 0.0000000 0.0000000 0.0000000 4.3695612 0.0000000 0.0000000 0.0000000 2.8242464 3 I -1.5682216 0.0000000 0.0000000 0.0000000 -1.5682216 0.0000000 0.0000000 0.0000000 -0.6818420 4 I -1.5682216 0.0000000 0.0000000 0.0000000 -1.5682216 0.0000000 0.0000000 0.0000000 -0.6818420 5 O -2.8013396 0.0000000 0.0000000 0.0000000 -2.8013396 0.0000000 0.0000000 0.0000000 -2.1424043 6 O -2.8013396 0.0000000 0.0000000 0.0000000 -2.8013396 0.0000000 0.0000000 0.0000000 -2.1424043 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.152 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.158 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:35:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:35:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.804752250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.804752250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.227304699999999 Atomic positions (fractional): 1 Lu 0.00000000000000 0.50000000000000 0.38700450459443 174.967 2 Lu 0.50000000000000 0.00000000000000 0.61299549540557 174.967 3 I 0.50000000000000 0.00000000000000 0.18368544981398 126.904 4 I 0.00000000000000 0.50000000000000 0.81631455018602 126.904 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.414256750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.414256750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.454609399999999 Atomic positions (fractional): 1 Lu 0.00000000000000 0.16666666666667 0.19350225229721 174.967 > 1 2 Lu 0.33333333333333 0.16666666666667 0.19350225229721 174.967 > 1 3 Lu 0.66666666666667 0.16666666666667 0.19350225229721 174.967 > 1 4 Lu 0.00000000000000 0.50000000000000 0.19350225229721 174.967 > 1 5 Lu 0.33333333333333 0.50000000000000 0.19350225229721 174.967 > 1 6 Lu 0.66666666666667 0.50000000000000 0.19350225229721 174.967 > 1 7 Lu 0.00000000000000 0.83333333333333 0.19350225229721 174.967 > 1 8 Lu 0.33333333333333 0.83333333333333 0.19350225229721 174.967 > 1 9 Lu 0.66666666666667 0.83333333333333 0.19350225229721 174.967 > 1 10 Lu 0.00000000000000 0.16666666666667 0.69350225229721 174.967 > 1 11 Lu 0.33333333333333 0.16666666666667 0.69350225229721 174.967 > 1 12 Lu 0.66666666666667 0.16666666666667 0.69350225229721 174.967 > 1 13 Lu 0.00000000000000 0.50000000000000 0.69350225229721 174.967 > 1 14 Lu 0.33333333333333 0.50000000000000 0.69350225229721 174.967 > 1 15 Lu 0.66666666666667 0.50000000000000 0.69350225229721 174.967 > 1 16 Lu 0.00000000000000 0.83333333333333 0.69350225229721 174.967 > 1 17 Lu 0.33333333333333 0.83333333333333 0.69350225229721 174.967 > 1 18 Lu 0.66666666666667 0.83333333333333 0.69350225229721 174.967 > 1 19 Lu 0.16666666666667 0.00000000000000 0.30649774770279 174.967 > 19 20 Lu 0.50000000000000 0.00000000000000 0.30649774770279 174.967 > 19 21 Lu 0.83333333333333 0.00000000000000 0.30649774770279 174.967 > 19 22 Lu 0.16666666666667 0.33333333333333 0.30649774770279 174.967 > 19 23 Lu 0.50000000000000 0.33333333333333 0.30649774770279 174.967 > 19 24 Lu 0.83333333333333 0.33333333333333 0.30649774770279 174.967 > 19 25 Lu 0.16666666666667 0.66666666666667 0.30649774770279 174.967 > 19 26 Lu 0.50000000000000 0.66666666666667 0.30649774770279 174.967 > 19 27 Lu 0.83333333333333 0.66666666666667 0.30649774770279 174.967 > 19 28 Lu 0.16666666666667 0.00000000000000 0.80649774770279 174.967 > 19 29 Lu 0.50000000000000 0.00000000000000 0.80649774770279 174.967 > 19 30 Lu 0.83333333333333 0.00000000000000 0.80649774770279 174.967 > 19 31 Lu 0.16666666666667 0.33333333333333 0.80649774770279 174.967 > 19 32 Lu 0.50000000000000 0.33333333333333 0.80649774770279 174.967 > 19 33 Lu 0.83333333333333 0.33333333333333 0.80649774770279 174.967 > 19 34 Lu 0.16666666666667 0.66666666666667 0.80649774770279 174.967 > 19 35 Lu 0.50000000000000 0.66666666666667 0.80649774770279 174.967 > 19 36 Lu 0.83333333333333 0.66666666666667 0.80649774770279 174.967 > 19 37 I 0.16666666666667 0.00000000000000 0.09184272490699 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.09184272490699 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.09184272490699 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.09184272490699 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.09184272490699 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.09184272490699 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.09184272490699 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.09184272490699 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.09184272490699 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.59184272490699 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.59184272490699 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.59184272490699 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.59184272490699 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.59184272490699 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.59184272490699 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.59184272490699 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.59184272490699 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.59184272490699 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.40815727509301 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.40815727509301 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.40815727509301 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.40815727509301 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.40815727509301 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.40815727509301 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.40815727509301 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.40815727509301 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.40815727509301 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.90815727509301 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.90815727509301 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.90815727509301 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.90815727509301 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.90815727509301 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.90815727509301 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.90815727509301 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.90815727509301 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.90815727509301 126.904 > 55 73 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5449751 0.0000000 0.0000000 0.0000000 5.5449751 0.0000000 0.0000000 0.0000000 4.2278669 -------------------------- Born effective charges -------------------------- 1 Lu 4.3695612 0.0000000 0.0000000 0.0000000 4.3695612 0.0000000 0.0000000 0.0000000 2.8242464 2 Lu 4.3695612 0.0000000 0.0000000 0.0000000 4.3695612 0.0000000 0.0000000 0.0000000 2.8242464 3 I -1.5682216 0.0000000 0.0000000 0.0000000 -1.5682216 0.0000000 0.0000000 0.0000000 -0.6818420 4 I -1.5682216 0.0000000 0.0000000 0.0000000 -1.5682216 0.0000000 0.0000000 0.0000000 -0.6818420 5 O -2.8013396 0.0000000 0.0000000 0.0000000 -2.8013396 0.0000000 0.0000000 0.0000000 -2.1424043 6 O -2.8013396 0.0000000 0.0000000 0.0000000 -2.8013396 0.0000000 0.0000000 0.0000000 -2.1424043 ---------------------------------------------------------------------------- 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 2026-01-09 04:35:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:35:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.804752250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.804752250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.227304699999999 Atomic positions (fractional): 1 Lu 0.00000000000000 0.50000000000000 0.38700450459443 174.967 2 Lu 0.50000000000000 0.00000000000000 0.61299549540557 174.967 3 I 0.50000000000000 0.00000000000000 0.18368544981398 126.904 4 I 0.00000000000000 0.50000000000000 0.81631455018602 126.904 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.414256750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.414256750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.454609399999999 Atomic positions (fractional): 1 Lu 0.00000000000000 0.16666666666667 0.19350225229721 174.967 > 1 2 Lu 0.33333333333333 0.16666666666667 0.19350225229721 174.967 > 1 3 Lu 0.66666666666667 0.16666666666667 0.19350225229721 174.967 > 1 4 Lu 0.00000000000000 0.50000000000000 0.19350225229721 174.967 > 1 5 Lu 0.33333333333333 0.50000000000000 0.19350225229721 174.967 > 1 6 Lu 0.66666666666667 0.50000000000000 0.19350225229721 174.967 > 1 7 Lu 0.00000000000000 0.83333333333333 0.19350225229721 174.967 > 1 8 Lu 0.33333333333333 0.83333333333333 0.19350225229721 174.967 > 1 9 Lu 0.66666666666667 0.83333333333333 0.19350225229721 174.967 > 1 10 Lu 0.00000000000000 0.16666666666667 0.69350225229721 174.967 > 1 11 Lu 0.33333333333333 0.16666666666667 0.69350225229721 174.967 > 1 12 Lu 0.66666666666667 0.16666666666667 0.69350225229721 174.967 > 1 13 Lu 0.00000000000000 0.50000000000000 0.69350225229721 174.967 > 1 14 Lu 0.33333333333333 0.50000000000000 0.69350225229721 174.967 > 1 15 Lu 0.66666666666667 0.50000000000000 0.69350225229721 174.967 > 1 16 Lu 0.00000000000000 0.83333333333333 0.69350225229721 174.967 > 1 17 Lu 0.33333333333333 0.83333333333333 0.69350225229721 174.967 > 1 18 Lu 0.66666666666667 0.83333333333333 0.69350225229721 174.967 > 1 19 Lu 0.16666666666667 0.00000000000000 0.30649774770279 174.967 > 19 20 Lu 0.50000000000000 0.00000000000000 0.30649774770279 174.967 > 19 21 Lu 0.83333333333333 0.00000000000000 0.30649774770279 174.967 > 19 22 Lu 0.16666666666667 0.33333333333333 0.30649774770279 174.967 > 19 23 Lu 0.50000000000000 0.33333333333333 0.30649774770279 174.967 > 19 24 Lu 0.83333333333333 0.33333333333333 0.30649774770279 174.967 > 19 25 Lu 0.16666666666667 0.66666666666667 0.30649774770279 174.967 > 19 26 Lu 0.50000000000000 0.66666666666667 0.30649774770279 174.967 > 19 27 Lu 0.83333333333333 0.66666666666667 0.30649774770279 174.967 > 19 28 Lu 0.16666666666667 0.00000000000000 0.80649774770279 174.967 > 19 29 Lu 0.50000000000000 0.00000000000000 0.80649774770279 174.967 > 19 30 Lu 0.83333333333333 0.00000000000000 0.80649774770279 174.967 > 19 31 Lu 0.16666666666667 0.33333333333333 0.80649774770279 174.967 > 19 32 Lu 0.50000000000000 0.33333333333333 0.80649774770279 174.967 > 19 33 Lu 0.83333333333333 0.33333333333333 0.80649774770279 174.967 > 19 34 Lu 0.16666666666667 0.66666666666667 0.80649774770279 174.967 > 19 35 Lu 0.50000000000000 0.66666666666667 0.80649774770279 174.967 > 19 36 Lu 0.83333333333333 0.66666666666667 0.80649774770279 174.967 > 19 37 I 0.16666666666667 0.00000000000000 0.09184272490699 126.904 > 37 38 I 0.50000000000000 0.00000000000000 0.09184272490699 126.904 > 37 39 I 0.83333333333333 0.00000000000000 0.09184272490699 126.904 > 37 40 I 0.16666666666667 0.33333333333333 0.09184272490699 126.904 > 37 41 I 0.50000000000000 0.33333333333333 0.09184272490699 126.904 > 37 42 I 0.83333333333333 0.33333333333333 0.09184272490699 126.904 > 37 43 I 0.16666666666667 0.66666666666667 0.09184272490699 126.904 > 37 44 I 0.50000000000000 0.66666666666667 0.09184272490699 126.904 > 37 45 I 0.83333333333333 0.66666666666667 0.09184272490699 126.904 > 37 46 I 0.16666666666667 0.00000000000000 0.59184272490699 126.904 > 37 47 I 0.50000000000000 0.00000000000000 0.59184272490699 126.904 > 37 48 I 0.83333333333333 0.00000000000000 0.59184272490699 126.904 > 37 49 I 0.16666666666667 0.33333333333333 0.59184272490699 126.904 > 37 50 I 0.50000000000000 0.33333333333333 0.59184272490699 126.904 > 37 51 I 0.83333333333333 0.33333333333333 0.59184272490699 126.904 > 37 52 I 0.16666666666667 0.66666666666667 0.59184272490699 126.904 > 37 53 I 0.50000000000000 0.66666666666667 0.59184272490699 126.904 > 37 54 I 0.83333333333333 0.66666666666667 0.59184272490699 126.904 > 37 55 I 0.00000000000000 0.16666666666667 0.40815727509301 126.904 > 55 56 I 0.33333333333333 0.16666666666667 0.40815727509301 126.904 > 55 57 I 0.66666666666667 0.16666666666667 0.40815727509301 126.904 > 55 58 I 0.00000000000000 0.50000000000000 0.40815727509301 126.904 > 55 59 I 0.33333333333333 0.50000000000000 0.40815727509301 126.904 > 55 60 I 0.66666666666667 0.50000000000000 0.40815727509301 126.904 > 55 61 I 0.00000000000000 0.83333333333333 0.40815727509301 126.904 > 55 62 I 0.33333333333333 0.83333333333333 0.40815727509301 126.904 > 55 63 I 0.66666666666667 0.83333333333333 0.40815727509301 126.904 > 55 64 I 0.00000000000000 0.16666666666667 0.90815727509301 126.904 > 55 65 I 0.33333333333333 0.16666666666667 0.90815727509301 126.904 > 55 66 I 0.66666666666667 0.16666666666667 0.90815727509301 126.904 > 55 67 I 0.00000000000000 0.50000000000000 0.90815727509301 126.904 > 55 68 I 0.33333333333333 0.50000000000000 0.90815727509301 126.904 > 55 69 I 0.66666666666667 0.50000000000000 0.90815727509301 126.904 > 55 70 I 0.00000000000000 0.83333333333333 0.90815727509301 126.904 > 55 71 I 0.33333333333333 0.83333333333333 0.90815727509301 126.904 > 55 72 I 0.66666666666667 0.83333333333333 0.90815727509301 126.904 > 55 73 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5449751 0.0000000 0.0000000 0.0000000 5.5449751 0.0000000 0.0000000 0.0000000 4.2278669 -------------------------- Born effective charges -------------------------- 1 Lu 4.3695612 0.0000000 0.0000000 0.0000000 4.3695612 0.0000000 0.0000000 0.0000000 2.8242464 2 Lu 4.3695612 0.0000000 0.0000000 0.0000000 4.3695612 0.0000000 0.0000000 0.0000000 2.8242464 3 I -1.5682216 0.0000000 0.0000000 0.0000000 -1.5682216 0.0000000 0.0000000 0.0000000 -0.6818420 4 I -1.5682216 0.0000000 0.0000000 0.0000000 -1.5682216 0.0000000 0.0000000 0.0000000 -0.6818420 5 O -2.8013396 0.0000000 0.0000000 0.0000000 -2.8013396 0.0000000 0.0000000 0.0000000 -2.1424043 6 O -2.8013396 0.0000000 0.0000000 0.0000000 -2.8013396 0.0000000 0.0000000 0.0000000 -2.1424043 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 299, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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 1.457 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 -0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 2.797 ( -0.000 0.000 -0.000) 0.000 3.444 ( -0.000 0.000 0.000) 0.000 3.557 ( 0.000 -0.000 -0.000) 0.000 3.557 ( 0.000 -0.000 0.000) 0.000 5.293 ( 0.000 0.000 -0.000) 0.000 11.494 ( 0.000 -0.000 0.000) 0.000 11.494 ( 0.000 0.000 0.000) 0.000 11.646 ( -0.000 0.000 0.000) 0.000 15.322 ( -0.000 -0.000 0.000) 0.000 16.451 ( 0.000 0.000 -0.000) 0.000 16.451 ( 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: 8.27e-07 8.27e-07 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| 0.223 ( 14.734 0.000 0.000) 14.734 0.476 ( 21.078 0.000 0.000) 21.078 0.843 ( 40.401 0.000 0.000) 40.401 1.427 ( -2.929 0.000 0.000) 2.929 1.630 ( 15.561 0.000 0.000) 15.561 1.691 ( 3.053 0.000 0.000) 3.053 2.444 ( -1.934 0.000 0.000) 1.934 2.891 ( 8.254 0.000 0.000) 8.254 3.318 ( -7.001 0.000 0.000) 7.001 3.546 ( -1.125 0.000 0.000) 1.125 3.789 ( 16.889 0.000 0.000) 16.889 5.242 ( -4.722 0.000 0.000) 4.722 11.593 ( 9.701 0.000 0.000) 9.701 11.629 ( -1.544 0.000 0.000) 1.544 14.391 ( 14.315 0.000 0.000) 14.315 15.086 ( -21.520 0.000 0.000) 21.520 16.398 ( -5.201 0.000 0.000) 5.201 16.519 ( 5.329 0.000 0.000) 5.329 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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| 0.583 ( 20.185 0.000 0.000) 20.185 0.800 ( 10.087 0.000 0.000) 10.087 1.340 ( -5.566 0.000 0.000) 5.566 1.606 ( 34.382 0.000 0.000) 34.382 1.817 ( 10.040 0.000 0.000) 10.040 2.012 ( 20.748 0.000 0.000) 20.748 2.417 ( -0.366 0.000 0.000) 0.366 3.087 ( 10.174 0.000 0.000) 10.174 3.177 ( -7.212 0.000 0.000) 7.212 3.512 ( -2.265 0.000 0.000) 2.265 4.184 ( 21.290 0.000 0.000) 21.290 5.128 ( -5.718 0.000 0.000) 5.718 11.591 ( -1.988 0.000 0.000) 1.988 11.879 ( 18.287 0.000 0.000) 18.287 14.535 ( -31.279 0.000 0.000) 31.279 14.760 ( 20.706 0.000 0.000) 20.706 16.241 ( -10.311 0.000 0.000) 10.311 16.617 ( 3.761 0.000 0.000) 3.761 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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| 0.888 ( -0.352 0.000 0.000) 0.352 1.018 ( 22.493 0.000 0.000) 22.493 1.206 ( -7.578 0.000 0.000) 7.578 2.085 ( 15.426 0.000 0.000) 15.426 2.189 ( 20.738 0.000 0.000) 20.738 2.425 ( 19.269 0.000 0.000) 19.269 2.454 ( 6.185 0.000 0.000) 6.185 3.025 ( -7.678 0.000 0.000) 7.678 3.262 ( 6.021 0.000 0.000) 6.021 3.454 ( -3.458 0.000 0.000) 3.458 4.616 ( 20.690 0.000 0.000) 20.690 5.049 ( -1.198 0.000 0.000) 1.198 11.561 ( -0.660 0.000 0.000) 0.660 12.319 ( 24.847 0.000 0.000) 24.847 13.874 ( -33.058 0.000 0.000) 33.058 15.178 ( 19.865 0.000 0.000) 19.865 15.983 ( -15.238 0.000 0.000) 15.238 16.658 ( 0.104 0.000 0.000) 0.104 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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| 0.831 ( -4.446 0.000 0.000) 4.446 1.041 ( -8.535 0.000 0.000) 8.535 1.482 ( 23.097 0.000 0.000) 23.097 2.374 ( 3.074 0.000 0.000) 3.074 2.402 ( 15.273 0.000 0.000) 15.273 2.732 ( 15.718 0.000 0.000) 15.718 2.753 ( 9.978 0.000 0.000) 9.978 2.890 ( -2.641 0.000 0.000) 2.641 3.293 ( -3.249 0.000 0.000) 3.249 3.371 ( -4.777 0.000 0.000) 4.777 4.997 ( 16.537 0.000 0.000) 16.537 5.100 ( 6.069 0.000 0.000) 6.069 11.577 ( 2.598 0.000 0.000) 2.598 12.866 ( 28.883 0.000 0.000) 28.883 13.229 ( -30.247 0.000 0.000) 30.247 15.547 ( 16.511 0.000 0.000) 16.511 15.627 ( -19.865 0.000 0.000) 19.865 16.620 ( -3.871 0.000 0.000) 3.871 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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| 0.739 ( -3.998 0.000 0.000) 3.998 0.872 ( -7.827 0.000 0.000) 7.827 1.943 ( 22.324 0.000 0.000) 22.324 2.426 ( 2.469 0.000 0.000) 2.469 2.689 ( 12.986 0.000 0.000) 12.986 2.703 ( -6.024 0.000 0.000) 6.024 2.964 ( 4.641 0.000 0.000) 4.641 3.042 ( 8.855 0.000 0.000) 8.855 3.160 ( -6.980 0.000 0.000) 6.980 3.259 ( -6.320 0.000 0.000) 6.320 5.258 ( 8.274 0.000 0.000) 8.274 5.270 ( 10.282 0.000 0.000) 10.282 11.677 ( 7.454 0.000 0.000) 7.454 12.666 ( -25.227 0.000 0.000) 25.227 13.469 ( 30.390 0.000 0.000) 30.390 15.182 ( -24.023 0.000 0.000) 24.023 15.850 ( 13.668 0.000 0.000) 13.668 16.504 ( -7.396 0.000 0.000) 7.396 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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| 0.693 ( -0.136 0.000 0.000) 0.136 0.741 ( -4.773 0.000 0.000) 4.773 2.366 ( 18.128 0.000 0.000) 18.128 2.478 ( 2.416 0.000 0.000) 2.416 2.605 ( -2.414 0.000 0.000) 2.414 2.792 ( -15.608 0.000 0.000) 15.608 2.926 ( 10.440 0.000 0.000) 10.440 3.113 ( -8.187 0.000 0.000) 8.187 3.163 ( 3.039 0.000 0.000) 3.039 3.166 ( 2.451 0.000 0.000) 2.451 5.391 ( 4.123 0.000 0.000) 4.123 5.405 ( 2.936 0.000 0.000) 2.936 11.885 ( 13.257 0.000 0.000) 13.257 12.215 ( -19.350 0.000 0.000) 19.350 14.080 ( 29.734 0.000 0.000) 29.734 14.661 ( -27.444 0.000 0.000) 27.444 16.106 ( 11.786 0.000 0.000) 11.786 16.327 ( -9.983 0.000 0.000) 9.983 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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| 0.312 ( 10.209 10.209 0.000) 14.438 0.720 ( 17.481 17.481 0.000) 24.722 1.119 ( 23.933 23.933 0.000) 33.847 1.588 ( 6.067 6.067 0.000) 8.579 1.618 ( 7.128 7.128 0.000) 10.080 1.715 ( 2.558 2.558 0.000) 3.617 2.447 ( -0.602 -0.602 0.000) 0.851 2.985 ( 8.210 8.210 0.000) 11.611 3.227 ( -5.955 -5.955 0.000) 8.421 3.719 ( 7.688 7.688 0.000) 10.873 3.800 ( 6.806 6.806 0.000) 9.626 5.201 ( -3.760 -3.760 0.000) 5.318 11.430 ( -3.199 -3.199 0.000) 4.524 11.645 ( -0.022 -0.022 0.000) 0.031 14.697 ( 20.754 20.754 0.000) 29.351 14.886 ( -18.779 -18.779 0.000) 26.557 16.240 ( -10.423 -10.423 0.000) 14.740 16.663 ( 8.510 8.510 0.000) 12.035 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 18.434 4.900 0.000) 19.074 1.039 ( 11.305 18.619 0.000) 21.783 1.528 ( -4.544 16.506 0.000) 17.120 1.609 ( 20.562 4.919 0.000) 21.142 1.870 ( 15.995 2.001 0.000) 16.120 1.991 ( 20.878 -2.066 0.000) 20.980 2.431 ( -0.468 0.972 0.000) 1.079 3.106 ( -6.133 -5.011 0.000) 7.920 3.173 ( 9.372 7.654 0.000) 12.100 3.698 ( -3.588 15.792 0.000) 16.194 4.155 ( 21.221 -2.755 0.000) 21.399 5.113 ( -4.204 -1.274 0.000) 4.393 11.473 ( 3.257 -13.604 0.000) 13.988 11.698 ( 8.241 -7.033 0.000) 10.834 14.386 ( -29.146 -14.365 0.000) 32.494 15.126 ( 21.402 28.521 0.000) 35.657 16.001 ( -13.485 -17.676 0.000) 22.233 16.811 ( 5.741 12.965 0.000) 14.179 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 18.870 2.452 0.000) 19.028 1.139 ( -0.203 21.317 0.000) 21.318 1.434 ( -3.574 18.140 0.000) 18.489 1.970 ( 17.257 -4.904 0.000) 17.941 2.293 ( 20.486 3.752 0.000) 20.827 2.406 ( 19.399 -1.822 0.000) 19.484 2.445 ( 2.999 -0.186 0.000) 3.004 2.977 ( -6.528 -3.620 0.000) 7.465 3.323 ( 4.459 5.356 0.000) 6.969 3.609 ( -5.124 13.537 0.000) 14.474 4.589 ( 20.893 -2.461 0.000) 21.037 5.064 ( 0.166 1.658 0.000) 1.666 11.495 ( 0.188 -7.564 0.000) 7.566 12.012 ( 21.099 -22.430 0.000) 30.794 13.760 ( -31.692 -11.096 0.000) 33.578 15.544 ( 19.478 29.987 0.000) 35.757 15.688 ( -17.599 -23.119 0.000) 29.055 16.888 ( 1.867 16.789 0.000) 16.892 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -3.831 21.909 0.000) 22.241 1.190 ( -2.768 12.518 0.000) 12.820 1.565 ( 18.335 8.820 0.000) 20.347 2.284 ( 11.782 -3.910 0.000) 12.414 2.484 ( 6.767 3.331 0.000) 7.542 2.714 ( 16.020 -1.662 0.000) 16.106 2.736 ( 9.926 -1.567 0.000) 10.049 2.864 ( -1.552 -2.109 0.000) 2.618 3.328 ( -4.049 3.115 0.000) 5.109 3.493 ( -6.300 10.967 0.000) 12.648 4.975 ( 16.860 -1.935 0.000) 16.971 5.132 ( 6.247 3.157 0.000) 7.000 11.518 ( 2.640 -6.145 0.000) 6.688 12.503 ( 26.822 -29.450 0.000) 39.834 13.137 ( -29.414 -9.017 0.000) 30.765 15.289 ( -21.823 -27.406 0.000) 35.033 15.904 ( 16.123 29.690 0.000) 33.786 16.885 ( -2.232 20.214 0.000) 20.337 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -3.265 22.806 0.000) 23.039 1.088 ( -5.437 18.673 0.000) 19.449 1.983 ( 21.234 4.103 0.000) 21.627 2.417 ( 3.621 -0.419 0.000) 3.645 2.693 ( -5.525 -0.845 0.000) 5.589 2.695 ( 11.498 0.226 0.000) 11.500 2.958 ( 6.797 -0.766 0.000) 6.840 3.026 ( 8.906 -1.469 0.000) 9.026 3.188 ( -7.614 2.917 0.000) 8.153 3.355 ( -7.427 8.669 0.000) 11.415 5.257 ( 10.714 -1.222 0.000) 10.783 5.283 ( 7.581 2.471 0.000) 7.973 11.616 ( 7.294 -6.066 0.000) 9.486 12.587 ( -24.717 -7.747 0.000) 25.903 13.075 ( 29.329 -32.904 0.000) 44.078 14.809 ( -25.536 -30.837 0.000) 40.038 16.199 ( 13.267 28.938 0.000) 31.835 16.801 ( -5.972 23.270 0.000) 24.024 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.435 23.088 0.000) 23.092 0.999 ( -3.097 21.693 0.000) 21.913 2.387 ( 17.182 2.231 0.000) 17.326 2.481 ( 2.747 0.450 0.000) 2.783 2.600 ( -2.385 -0.395 0.000) 2.418 2.762 ( -10.573 -1.823 0.000) 10.729 3.004 ( 6.922 5.910 0.000) 9.102 3.138 ( 0.516 -0.534 0.000) 0.743 3.163 ( 2.125 0.111 0.000) 2.128 3.201 ( -6.222 6.220 0.000) 8.798 5.401 ( 3.370 1.011 0.000) 3.518 5.401 ( 3.517 -0.268 0.000) 3.527 11.820 ( 13.006 -6.392 0.000) 14.491 12.144 ( -19.007 -6.940 0.000) 20.235 13.675 ( 29.649 -34.031 0.000) 45.135 14.263 ( -28.270 -33.200 0.000) 43.606 16.445 ( 11.124 27.715 0.000) 29.864 16.649 ( -8.916 25.824 0.000) 27.320 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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| 0.814 ( 14.132 14.132 0.000) 19.986 1.403 ( 16.221 16.221 0.000) 22.940 1.869 ( 13.440 13.440 0.000) 19.008 1.876 ( 5.398 5.398 0.000) 7.634 1.899 ( 8.741 8.741 0.000) 12.362 1.959 ( 9.044 9.044 0.000) 12.790 2.447 ( 0.694 0.694 0.000) 0.981 3.005 ( -4.999 -4.999 0.000) 7.070 3.340 ( 7.423 7.423 0.000) 10.497 4.021 ( 3.651 3.651 0.000) 5.164 4.135 ( 12.174 12.174 0.000) 17.217 5.093 ( -0.205 -0.205 0.000) 0.290 11.239 ( -6.059 -6.059 0.000) 8.569 11.642 ( -0.233 -0.233 0.000) 0.330 13.984 ( -24.393 -24.393 0.000) 34.497 15.611 ( -20.620 -20.620 0.000) 29.160 15.700 ( 26.515 26.515 0.000) 37.497 17.052 ( 10.337 10.337 0.000) 14.619 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 17.608 10.740 0.000) 20.625 1.620 ( 2.704 24.012 0.000) 24.163 1.852 ( -3.154 21.947 0.000) 22.173 1.961 ( 11.756 4.593 0.000) 12.621 2.290 ( 20.329 -2.814 0.000) 20.523 2.355 ( 19.727 -2.986 0.000) 19.951 2.468 ( 1.758 1.862 0.000) 2.561 2.903 ( -5.051 -3.652 0.000) 6.232 3.436 ( 1.556 4.722 0.000) 4.972 3.920 ( -7.405 14.763 0.000) 16.516 4.541 ( 21.095 -0.919 0.000) 21.115 5.122 ( 3.330 4.114 0.000) 5.292 11.220 ( 2.716 -16.762 0.000) 16.980 11.697 ( 6.653 -7.914 0.000) 10.338 13.442 ( -28.263 -19.819 0.000) 34.520 15.167 ( -23.383 -27.484 0.000) 36.085 16.179 ( 20.809 30.111 0.000) 36.602 17.219 ( 6.121 15.011 0.000) 16.211 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 10.044 12.981 0.000) 16.413 1.590 ( -3.260 25.900 0.000) 26.104 1.851 ( 5.841 18.579 0.000) 19.476 2.251 ( 13.393 1.093 0.000) 13.437 2.519 ( 5.347 0.177 0.000) 5.350 2.673 ( 15.832 -2.134 0.000) 15.975 2.694 ( 10.696 -2.473 0.000) 10.978 2.818 ( -0.538 -2.275 0.000) 2.338 3.400 ( -4.748 3.496 0.000) 5.896 3.754 ( -8.839 13.176 0.000) 15.866 4.936 ( 17.489 -1.252 0.000) 17.534 5.224 ( 6.383 5.755 0.000) 8.594 11.300 ( 4.801 -15.992 0.000) 16.697 11.938 ( 17.097 -22.099 0.000) 27.941 12.874 ( -27.241 -16.573 0.000) 31.886 14.663 ( -26.446 -33.076 0.000) 42.349 16.547 ( 15.874 31.195 0.000) 35.001 17.297 ( 1.640 19.343 0.000) 19.413 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -1.056 21.830 0.000) 21.856 1.526 ( -2.757 26.248 0.000) 26.392 2.116 ( 17.337 9.171 0.000) 19.613 2.425 ( 4.729 1.456 0.000) 4.948 2.675 ( -4.556 -0.886 0.000) 4.642 2.690 ( 9.465 -0.580 0.000) 9.482 2.931 ( 9.366 -1.862 0.000) 9.549 2.987 ( 9.147 -2.192 0.000) 9.406 3.273 ( -6.394 5.137 0.000) 8.202 3.567 ( -9.626 11.114 0.000) 14.703 5.233 ( 11.682 -0.660 0.000) 11.700 5.355 ( 5.832 4.519 0.000) 7.378 11.423 ( 7.775 -13.308 0.000) 15.413 12.359 ( -23.360 -14.487 0.000) 27.487 12.366 ( 24.624 -33.370 0.000) 41.472 14.101 ( -28.913 -37.211 0.000) 47.123 16.829 ( 12.128 30.712 0.000) 33.020 17.287 ( -2.561 23.230 0.000) 23.371 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -0.938 26.171 0.000) 26.188 1.489 ( -1.029 25.013 0.000) 25.034 2.463 ( 15.141 5.313 0.000) 16.046 2.501 ( 3.346 1.509 0.000) 3.670 2.590 ( -2.886 -0.509 0.000) 2.931 2.737 ( -7.126 -0.371 0.000) 7.135 3.074 ( 5.726 -0.072 0.000) 5.727 3.109 ( 2.556 -1.895 0.000) 3.182 3.228 ( 3.014 6.948 0.000) 7.573 3.370 ( -9.445 9.363 0.000) 13.300 5.402 ( 4.917 0.540 0.000) 4.947 5.434 ( 1.511 2.362 0.000) 2.804 11.628 ( 12.637 -12.615 0.000) 17.856 11.939 ( -18.149 -13.179 0.000) 22.430 12.909 ( 28.586 -38.619 0.000) 48.048 13.504 ( -29.851 -39.401 0.000) 49.432 17.043 ( 9.145 29.101 0.000) 30.504 17.198 ( -6.140 26.546 0.000) 27.246 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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| 1.416 ( 15.206 15.206 0.000) 21.505 2.026 ( 14.508 14.508 0.000) 20.518 2.136 ( 7.163 7.163 0.000) 10.131 2.259 ( 8.703 8.703 0.000) 12.309 2.270 ( 7.049 7.049 0.000) 9.968 2.319 ( 8.572 8.572 0.000) 12.122 2.508 ( 2.389 2.389 0.000) 3.379 2.830 ( -3.508 -3.508 0.000) 4.961 3.488 ( 0.336 0.336 0.000) 0.475 4.076 ( -0.910 -0.910 0.000) 1.287 4.650 ( 12.742 12.742 0.000) 18.020 5.227 ( 6.046 6.046 0.000) 8.550 10.966 ( -6.994 -6.994 0.000) 9.892 11.611 ( -1.485 -1.485 0.000) 2.100 12.987 ( -24.360 -24.360 0.000) 34.450 14.591 ( -29.421 -29.421 0.000) 41.607 16.717 ( 22.970 22.970 0.000) 32.484 17.479 ( 10.566 10.566 0.000) 14.942 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 14.102 13.802 0.000) 19.733 2.087 ( -2.988 22.340 0.000) 22.539 2.250 ( 0.372 19.511 0.000) 19.515 2.333 ( 11.596 6.868 0.000) 13.477 2.503 ( 8.095 -1.239 0.000) 8.189 2.638 ( 12.656 -1.055 0.000) 12.700 2.641 ( 11.737 -2.632 0.000) 12.028 2.776 ( 0.353 -1.750 0.000) 1.785 3.455 ( -3.305 1.751 0.000) 3.740 3.959 ( -8.737 5.652 0.000) 10.405 4.963 ( 15.919 4.764 0.000) 16.616 5.353 ( 6.080 6.647 0.000) 9.008 10.939 ( 3.732 -16.486 0.000) 16.903 11.638 ( 4.507 -9.461 0.000) 10.479 12.487 ( -24.519 -21.162 0.000) 32.388 13.979 ( -30.957 -34.199 0.000) 46.129 17.112 ( 16.368 24.254 0.000) 29.260 17.643 ( 5.646 14.622 0.000) 15.674 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 4.812 17.783 0.000) 18.422 2.028 ( -2.573 22.699 0.000) 22.844 2.349 ( 9.817 13.256 0.000) 16.495 2.473 ( 3.439 2.767 0.000) 4.414 2.660 ( -3.066 -0.377 0.000) 3.089 2.690 ( 9.246 1.392 0.000) 9.350 2.890 ( 10.545 -1.966 0.000) 10.727 2.944 ( 9.379 -1.862 0.000) 9.562 3.379 ( -3.213 4.965 0.000) 5.914 3.760 ( -10.539 7.084 0.000) 12.699 5.249 ( 11.871 2.587 0.000) 12.150 5.458 ( 3.896 5.422 0.000) 6.676 11.084 ( 9.838 -18.930 0.000) 21.334 11.815 ( 13.552 -20.793 0.000) 24.820 12.017 ( -21.548 -18.834 0.000) 28.619 13.346 ( -31.407 -36.946 0.000) 48.491 17.390 ( 11.307 24.291 0.000) 26.794 17.709 ( 0.911 18.151 0.000) 18.174 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 0.896 21.549 0.000) 21.568 1.988 ( -1.437 22.650 0.000) 22.696 2.530 ( 2.625 0.961 0.000) 2.795 2.564 ( 4.542 0.858 0.000) 4.623 2.618 ( 3.992 6.925 0.000) 7.993 2.762 ( -3.289 3.175 0.000) 4.572 3.051 ( 4.939 -1.390 0.000) 5.131 3.071 ( 2.861 -1.653 0.000) 3.304 3.382 ( 4.627 7.305 0.000) 8.648 3.546 ( -10.201 7.368 0.000) 12.583 5.432 ( 6.103 2.549 0.000) 6.613 5.496 ( -0.414 3.697 0.000) 3.720 11.318 ( 13.238 -17.459 0.000) 21.910 11.625 ( -17.219 -17.366 0.000) 24.456 12.190 ( 23.155 -31.512 0.000) 39.105 12.727 ( -29.261 -36.657 0.000) 46.903 17.576 ( 7.239 23.165 0.000) 24.269 17.683 ( -3.350 21.052 0.000) 21.317 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 13.374 13.374 0.000) 18.914 2.421 ( 6.666 6.666 0.000) 9.427 2.452 ( 2.256 2.256 0.000) 3.190 2.572 ( 12.170 12.170 0.000) 17.211 2.583 ( 7.167 7.167 0.000) 10.135 2.602 ( 3.140 3.140 0.000) 4.440 2.657 ( 4.770 4.770 0.000) 6.746 2.768 ( 2.684 2.684 0.000) 3.795 3.471 ( -0.046 -0.046 0.000) 0.065 3.968 ( -4.013 -4.013 0.000) 5.676 5.127 ( 10.468 10.468 0.000) 14.805 5.479 ( 5.443 5.443 0.000) 7.698 10.717 ( -4.797 -4.797 0.000) 6.783 11.506 ( -3.858 -3.858 0.000) 5.455 12.045 ( -21.873 -21.873 0.000) 30.933 13.289 ( -33.847 -33.847 0.000) 47.867 17.527 ( 16.924 16.924 0.000) 23.935 17.884 ( 9.180 9.180 0.000) 12.982 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 8.411 12.945 0.000) 15.437 2.412 ( -1.645 13.530 0.000) 13.629 2.519 ( 1.518 2.819 0.000) 3.202 2.578 ( -0.265 5.722 0.000) 5.728 2.694 ( 2.921 6.125 0.000) 6.786 2.767 ( 7.661 5.245 0.000) 9.284 2.870 ( 11.548 1.338 0.000) 11.625 2.928 ( 9.133 0.944 0.000) 9.182 3.465 ( 0.064 3.485 0.000) 3.486 3.835 ( -8.387 0.369 0.000) 8.395 5.341 ( 9.851 6.205 0.000) 11.643 5.563 ( 2.633 4.646 0.000) 5.340 10.745 ( 7.032 -12.728 0.000) 14.541 11.490 ( 2.768 -12.407 0.000) 12.712 11.624 ( -19.397 -19.340 0.000) 27.391 12.623 ( -31.571 -34.241 0.000) 46.574 17.805 ( 10.862 16.914 0.000) 20.101 18.015 ( 3.854 12.132 0.000) 12.730 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 2.815 14.626 0.000) 14.895 2.379 ( -1.596 15.044 0.000) 15.128 2.543 ( 1.104 1.302 0.000) 1.707 2.566 ( -1.042 0.736 0.000) 1.275 2.789 ( 5.482 8.188 0.000) 9.854 2.854 ( 0.223 4.849 0.000) 4.854 3.042 ( 4.783 1.324 0.000) 4.962 3.056 ( 3.123 0.806 0.000) 3.226 3.507 ( 4.809 4.880 0.000) 6.851 3.654 ( -8.887 3.247 0.000) 9.461 5.503 ( 5.953 4.343 0.000) 7.368 5.577 ( -1.358 4.066 0.000) 4.287 10.964 ( 13.605 -16.096 0.000) 21.076 11.266 ( -16.145 -17.179 0.000) 23.575 11.646 ( 13.450 -22.560 0.000) 26.265 12.041 ( -25.077 -30.947 0.000) 39.832 17.973 ( 5.816 16.092 0.000) 17.111 18.043 ( -1.091 14.464 0.000) 14.505 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 6.249 6.249 0.000) 8.837 2.497 ( 0.339 0.339 0.000) 0.479 2.623 ( 1.514 1.514 0.000) 2.141 2.650 ( 4.462 4.462 0.000) 6.310 2.826 ( 4.708 4.708 0.000) 6.658 2.843 ( 3.986 3.986 0.000) 5.637 2.993 ( 8.367 8.367 0.000) 11.833 3.012 ( 6.670 6.670 0.000) 9.433 3.522 ( 2.368 2.368 0.000) 3.349 3.789 ( -4.354 -4.354 0.000) 6.157 5.478 ( 6.759 6.759 0.000) 9.558 5.635 ( 2.324 2.324 0.000) 3.287 10.612 ( -0.195 -0.195 0.000) 0.275 11.260 ( -16.278 -16.278 0.000) 23.020 11.300 ( -6.142 -6.142 0.000) 8.686 11.977 ( -29.132 -29.132 0.000) 41.199 18.079 ( 10.359 10.359 0.000) 14.650 18.200 ( 6.232 6.232 0.000) 8.814 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 0.894 1.463 0.000) 1.715 2.500 ( 0.067 0.347 0.000) 0.353 2.657 ( 1.456 7.404 0.000) 7.546 2.676 ( -0.424 8.292 0.000) 8.303 2.906 ( 2.971 3.382 0.000) 4.502 2.919 ( 2.032 1.927 0.000) 2.800 3.125 ( 3.655 5.992 0.000) 7.019 3.125 ( 3.394 5.530 0.000) 6.488 3.579 ( 3.810 2.393 0.000) 4.499 3.681 ( -5.797 -0.379 0.000) 5.810 5.594 ( 4.439 4.306 0.000) 6.185 5.650 ( -0.977 2.873 0.000) 3.035 10.721 ( 10.054 -7.069 0.000) 12.290 10.966 ( -13.241 -11.857 0.000) 17.774 11.265 ( 3.558 -15.239 0.000) 15.648 11.483 ( -18.421 -23.918 0.000) 30.189 18.230 ( 4.658 9.477 0.000) 10.560 18.270 ( 0.705 8.102 0.000) 8.133 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( -0.035 -0.035 0.000) 0.050 2.501 ( -0.097 -0.097 0.000) 0.137 2.761 ( 2.596 2.596 0.000) 3.672 2.773 ( 1.538 1.538 0.000) 2.175 2.956 ( 1.644 1.644 0.000) 2.325 2.957 ( 1.498 1.498 0.000) 2.118 3.225 ( 3.144 3.144 0.000) 4.446 3.227 ( 3.000 3.000 0.000) 4.243 3.615 ( 1.556 1.556 0.000) 2.201 3.652 ( -2.008 -2.008 0.000) 2.840 5.664 ( 2.372 2.372 0.000) 3.354 5.685 ( 0.418 0.418 0.000) 0.591 10.687 ( 3.065 3.065 0.000) 4.334 10.791 ( -6.228 -6.228 0.000) 8.808 11.047 ( -5.352 -5.352 0.000) 7.569 11.106 ( -11.951 -11.951 0.000) 16.902 18.360 ( 3.500 3.500 0.000) 4.949 18.373 ( 2.203 2.203 0.000) 3.115 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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| 0.197 ( -0.000 -0.000 8.106) 8.106 0.197 ( -0.000 -0.000 8.106) 8.106 0.302 ( 0.000 0.000 12.271) 12.271 1.412 ( 0.000 0.000 -3.282) 3.282 1.412 ( 0.000 0.000 -3.282) 3.282 1.693 ( 0.000 0.000 1.961) 1.961 1.693 ( 0.000 0.000 1.961) 1.961 2.759 ( 0.000 0.000 -2.975) 2.975 3.557 ( 0.000 0.000 -0.067) 0.067 3.557 ( -0.000 -0.000 -0.067) 0.067 3.684 ( -0.000 -0.000 1.076) 1.076 5.295 ( 0.000 0.000 0.143) 0.143 11.496 ( 0.000 0.000 0.206) 0.206 11.496 ( 0.000 0.000 0.206) 0.206 11.645 ( 0.000 0.000 -0.062) 0.062 16.451 ( 0.000 0.000 0.014) 0.014 16.451 ( 0.000 0.000 0.014) 0.014 16.906 ( 0.000 0.000 0.008) 0.008 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 7.315 0.000 8.025) 10.859 0.522 ( 19.849 0.000 3.626) 20.178 0.864 ( 38.977 0.000 1.674) 39.013 1.385 ( -2.666 0.000 -3.217) 4.178 1.621 ( 16.545 0.000 -1.132) 16.584 1.714 ( 2.518 0.000 1.643) 3.006 2.167 ( 19.319 0.000 -15.419) 24.718 2.768 ( 3.557 0.000 -4.902) 6.056 3.395 ( -8.727 0.000 2.583) 9.101 3.545 ( -1.112 0.000 -0.056) 1.114 3.881 ( 15.445 0.000 4.693) 16.142 5.233 ( -4.883 0.000 -0.417) 4.900 11.595 ( 9.667 0.000 0.177) 9.668 11.628 ( -1.478 0.000 -0.031) 1.478 12.996 ( 82.433 0.000 -47.096) 94.938 15.936 ( -52.459 0.000 19.115) 55.833 16.398 ( -5.201 0.000 0.014) 5.201 16.607 ( -1.096 0.000 5.753) 5.856 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 17.837 0.000 2.181) 17.970 0.837 ( 9.917 0.000 3.068) 10.380 1.306 ( -5.154 0.000 -2.912) 5.920 1.609 ( 33.641 0.000 0.193) 33.642 1.827 ( 9.425 0.000 0.766) 9.457 2.015 ( 20.989 0.000 0.177) 20.990 2.360 ( 4.083 0.000 -4.549) 6.113 2.931 ( 10.486 0.000 -8.826) 13.706 3.238 ( -7.068 0.000 2.355) 7.450 3.511 ( -2.245 0.000 -0.028) 2.245 4.258 ( 20.660 0.000 5.125) 21.286 5.123 ( -5.401 0.000 -0.386) 5.415 11.591 ( -1.943 0.000 0.052) 1.944 11.880 ( 18.233 0.000 0.102) 18.233 14.167 ( 33.159 0.000 -19.117) 38.275 14.986 ( -34.582 0.000 9.031) 35.742 16.241 ( -10.315 0.000 0.011) 10.315 16.639 ( 2.087 0.000 1.440) 2.536 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -0.758 0.000 2.683) 2.788 1.019 ( 21.786 0.000 0.039) 21.786 1.180 ( -7.172 0.000 -2.330) 7.541 2.087 ( 15.234 0.000 0.158) 15.235 2.169 ( 19.183 0.000 -1.611) 19.250 2.424 ( 17.867 0.000 0.189) 17.868 2.461 ( 9.922 0.000 0.395) 9.930 3.029 ( -5.015 0.000 0.062) 5.016 3.187 ( 4.901 0.000 -5.440) 7.322 3.454 ( -3.440 0.000 0.003) 3.440 4.677 ( 20.028 0.000 4.589) 20.547 5.047 ( -1.215 0.000 -0.128) 1.222 11.561 ( -0.700 0.000 0.052) 0.702 12.319 ( 24.793 0.000 0.012) 24.793 13.945 ( -34.805 0.000 6.055) 35.327 15.066 ( 23.843 0.000 -9.263) 25.579 15.983 ( -15.247 0.000 0.002) 15.247 16.660 ( -0.380 0.000 0.131) 0.402 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -4.905 0.000 1.919) 5.267 1.022 ( -8.194 0.000 -1.682) 8.365 1.474 ( 22.903 0.000 -0.598) 22.911 2.356 ( 3.857 0.000 -1.449) 4.120 2.402 ( 15.240 0.000 0.009) 15.240 2.736 ( 14.220 0.000 0.643) 14.234 2.770 ( 12.794 0.000 1.002) 12.833 2.894 ( -4.874 0.000 0.504) 4.900 3.241 ( -1.492 0.000 -4.174) 4.432 3.371 ( -4.768 0.000 0.026) 4.768 5.039 ( 14.826 0.000 3.221) 15.172 5.099 ( 6.766 0.000 -0.018) 6.766 11.576 ( 2.465 0.000 -0.091) 2.467 12.865 ( 28.847 0.000 -0.062) 28.847 13.257 ( -31.956 0.000 2.230) 32.034 15.501 ( 18.686 0.000 -3.691) 19.047 15.627 ( -19.882 0.000 -0.019) 19.882 16.617 ( -3.943 0.000 -0.205) 3.948 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -4.458 0.000 1.106) 4.593 0.860 ( -7.510 0.000 -1.087) 7.588 1.934 ( 22.295 0.000 -0.736) 22.307 2.419 ( 2.946 0.000 -0.525) 2.993 2.689 ( 12.988 0.000 -0.009) 12.988 2.715 ( -6.519 0.000 1.040) 6.601 2.962 ( 2.359 0.000 -0.512) 2.414 3.028 ( 8.854 0.000 -0.821) 8.892 3.150 ( -3.835 0.000 -0.760) 3.910 3.260 ( -6.322 0.000 0.031) 6.322 5.245 ( 8.640 0.000 -0.473) 8.653 5.307 ( 9.223 0.000 2.321) 9.511 11.672 ( 7.294 0.000 -0.337) 7.302 12.670 ( -25.963 0.000 0.306) 25.964 13.468 ( 30.377 0.000 -0.101) 30.377 15.182 ( -24.044 0.000 -0.049) 24.044 15.832 ( 14.507 0.000 -1.410) 14.575 16.502 ( -7.383 0.000 -0.217) 7.386 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -0.590 0.000 0.289) 0.657 0.735 ( -4.396 0.000 -0.463) 4.420 2.358 ( 18.447 0.000 -0.631) 18.457 2.481 ( 2.884 0.000 0.165) 2.889 2.605 ( -3.354 0.000 0.078) 3.355 2.774 ( -15.250 0.000 -1.481) 15.322 2.926 ( 10.451 0.000 0.003) 10.451 3.114 ( -8.197 0.000 0.021) 8.197 3.159 ( 3.714 0.000 -0.080) 3.715 3.176 ( 1.813 0.000 0.444) 1.866 5.389 ( 4.855 0.000 0.010) 4.855 5.421 ( 1.977 0.000 1.116) 2.270 11.878 ( 13.201 0.000 -0.529) 13.212 12.209 ( -19.568 0.000 -0.422) 19.573 14.079 ( 29.742 0.000 -0.105) 29.742 14.660 ( -27.463 0.000 -0.082) 27.463 16.099 ( 12.100 0.000 -0.541) 12.112 16.324 ( -10.060 0.000 -0.250) 10.063 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 6.284 6.284 5.111) 10.252 0.742 ( 16.731 16.731 1.736) 23.724 1.131 ( 23.131 23.131 1.076) 32.731 1.534 ( 5.622 5.622 -3.674) 8.758 1.624 ( 8.016 8.016 0.324) 11.340 1.749 ( 2.894 2.894 2.062) 4.583 2.305 ( 7.742 7.742 -10.483) 15.158 2.823 ( 6.553 6.553 -7.778) 12.099 3.277 ( -6.570 -6.570 1.836) 9.471 3.723 ( 7.864 7.864 0.295) 11.125 3.897 ( 6.144 6.144 5.707) 10.395 5.193 ( -3.603 -3.603 -0.488) 5.119 11.441 ( -2.895 -2.895 0.868) 4.185 11.635 ( -0.318 -0.318 -0.712) 0.842 13.760 ( 49.905 49.905 -36.633) 79.518 15.530 ( -33.405 -33.405 18.373) 50.689 16.240 ( -10.446 -10.446 -0.028) 14.774 16.708 ( 6.372 6.372 2.828) 9.444 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 16.634 3.640 0.839) 17.048 1.060 ( 11.781 17.509 1.788) 21.179 1.498 ( -3.962 16.529 -2.449) 17.172 1.603 ( 19.749 4.637 -0.450) 20.291 1.890 ( 15.543 2.533 1.573) 15.826 1.996 ( 20.715 -1.738 0.377) 20.791 2.392 ( 2.029 2.241 -3.186) 4.392 3.006 ( 8.356 6.038 -7.660) 12.844 3.165 ( -3.389 -3.329 0.155) 4.753 3.721 ( -3.835 17.043 1.370) 17.523 4.219 ( 20.579 -3.754 4.553) 21.408 5.109 ( -3.978 -1.120 -0.247) 4.140 11.488 ( 3.019 -12.954 1.176) 13.353 11.684 ( 8.393 -7.550 -1.166) 11.349 14.392 ( -5.573 2.800 0.468) 6.255 15.025 ( 3.375 14.557 -7.391) 16.671 16.001 ( -13.504 -17.791 -0.011) 22.336 16.825 ( 4.774 12.486 0.925) 13.399 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 17.387 2.382 -1.111) 17.585 1.169 ( 0.511 20.385 2.377) 20.529 1.415 ( -3.056 18.373 -1.686) 18.701 1.959 ( 17.319 -5.137 -0.915) 18.088 2.290 ( 18.150 4.527 -0.408) 18.710 2.404 ( 17.338 -1.934 0.126) 17.446 2.450 ( 7.582 -0.624 0.254) 7.612 2.990 ( -6.010 -3.331 1.085) 6.956 3.242 ( 5.898 5.707 -6.126) 10.241 3.623 ( -5.574 14.451 0.905) 15.515 4.642 ( 20.341 -3.301 3.986) 20.989 5.063 ( 0.102 1.667 -0.110) 1.674 11.501 ( -0.128 -6.956 0.494) 6.975 12.004 ( 21.361 -23.024 -0.584) 31.412 13.827 ( -34.277 -11.801 5.533) 36.671 15.446 ( 23.530 31.342 -7.919) 39.983 15.687 ( -17.614 -23.123 -0.073) 29.068 16.891 ( 1.569 16.782 0.147) 16.856 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -3.553 20.027 0.580) 20.348 1.184 ( -3.185 14.301 -0.482) 14.659 1.555 ( 18.361 8.627 -0.797) 20.302 2.275 ( 11.927 -3.750 -0.727) 12.524 2.471 ( 7.381 2.967 -0.971) 8.014 2.718 ( 14.501 -1.769 0.630) 14.622 2.755 ( 12.933 -1.413 1.060) 13.053 2.867 ( -3.894 -2.166 0.413) 4.475 3.283 ( -2.314 3.808 -3.533) 5.687 3.499 ( -6.643 11.351 0.384) 13.158 5.014 ( 15.960 -2.407 3.048) 16.425 5.129 ( 6.310 3.085 -0.271) 7.029 11.520 ( 2.415 -5.911 0.091) 6.386 12.499 ( 26.933 -29.667 -0.314) 40.070 13.161 ( -30.929 -9.369 1.925) 32.374 15.287 ( -21.832 -27.460 -0.112) 35.081 15.864 ( 17.933 30.209 -3.150) 35.272 16.884 ( -2.284 20.328 -0.064) 20.456 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -3.457 22.204 0.485) 22.477 1.083 ( -5.278 19.312 -0.461) 20.026 1.973 ( 21.243 4.016 -0.808) 21.634 2.414 ( 3.976 -0.172 -0.294) 3.990 2.681 ( 7.788 -0.788 -0.471) 7.841 2.713 ( -2.325 -0.309 0.952) 2.531 2.960 ( 5.646 -0.498 -0.011) 5.668 3.016 ( 8.954 -1.205 -0.666) 9.059 3.178 ( -5.542 2.937 -0.823) 6.326 3.356 ( -7.590 8.719 0.057) 11.561 5.264 ( 8.861 1.124 0.285) 8.937 5.296 ( 8.855 -0.119 1.364) 8.960 11.613 ( 7.103 -5.955 -0.244) 9.272 12.590 ( -25.357 -7.829 0.234) 26.539 13.073 ( 29.379 -32.956 -0.182) 44.150 14.807 ( -25.532 -30.873 -0.114) 40.063 16.184 ( 13.984 29.092 -1.241) 32.302 16.799 ( -5.988 23.375 -0.096) 24.130 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -0.629 22.962 0.146) 22.971 0.997 ( -2.922 21.956 -0.169) 22.150 2.378 ( 17.524 2.171 -0.648) 17.670 2.486 ( 3.234 0.624 0.300) 3.308 2.601 ( -3.325 -0.339 0.131) 3.344 2.746 ( -10.581 -1.728 -1.333) 10.804 3.002 ( 7.220 5.880 -0.142) 9.312 3.137 ( 1.194 -0.629 -0.050) 1.350 3.169 ( 1.410 0.135 0.436) 1.482 3.199 ( -6.169 6.139 -0.106) 8.704 5.398 ( 4.129 0.895 0.095) 4.226 5.416 ( 2.562 -0.261 0.941) 2.741 11.814 ( 12.934 -6.321 -0.468) 14.404 12.139 ( -19.191 -6.911 -0.398) 20.401 13.673 ( 29.670 -34.030 -0.123) 45.148 14.261 ( -28.270 -33.207 -0.108) 43.611 16.439 ( 11.417 27.770 -0.477) 30.029 16.646 ( -9.017 25.888 -0.178) 27.414 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 13.367 13.367 -0.893) 18.925 1.408 ( 16.019 16.019 0.376) 22.657 1.817 ( 7.736 7.736 -3.102) 11.372 1.849 ( 12.809 12.809 -1.156) 18.152 1.940 ( 6.596 6.596 1.633) 9.470 1.995 ( 9.590 9.590 2.546) 13.799 2.427 ( 1.251 1.251 -1.642) 2.414 3.014 ( -4.149 -4.149 0.831) 5.926 3.246 ( 8.472 8.472 -6.881) 13.816 4.092 ( 2.877 2.877 4.984) 6.434 4.143 ( 12.192 12.192 0.675) 17.256 5.092 ( -0.163 -0.163 -0.077) 0.242 11.257 ( -6.057 -6.057 1.440) 8.686 11.626 ( -0.230 -0.230 -1.261) 1.302 14.073 ( -26.218 -26.218 7.430) 37.815 15.569 ( 30.141 30.141 -10.668) 43.941 15.609 ( -20.639 -20.639 -0.107) 29.189 17.058 ( 10.042 10.042 0.404) 14.208 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 17.347 10.517 -1.634) 20.351 1.637 ( 3.338 23.384 1.383) 23.662 1.832 ( -2.089 21.343 -1.628) 21.507 1.954 ( 10.965 5.590 -0.574) 12.321 2.301 ( 20.370 -2.443 0.767) 20.530 2.356 ( 18.018 -2.569 0.234) 18.202 2.458 ( 2.963 1.263 -0.875) 3.338 2.918 ( -5.077 -3.615 1.246) 6.356 3.375 ( 3.378 6.128 -4.519) 8.330 3.952 ( -8.556 15.658 2.253) 17.985 4.568 ( 21.129 -2.513 2.182) 21.390 5.120 ( 3.238 4.077 -0.136) 5.208 11.236 ( 2.426 -16.735 1.248) 16.956 11.683 ( 6.859 -7.815 -1.155) 10.462 13.486 ( -30.214 -21.108 3.600) 37.032 15.165 ( -23.397 -27.494 -0.133) 36.102 16.114 ( 23.346 31.778 -5.147) 39.767 17.221 ( 6.032 15.020 0.164) 16.186 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 10.009 13.451 -1.741) 16.857 1.613 ( -3.133 25.230 1.635) 25.476 1.839 ( 5.921 18.588 -0.979) 19.533 2.246 ( 13.845 1.350 -0.422) 13.917 2.503 ( 5.132 0.364 -1.199) 5.283 2.671 ( 14.984 -2.712 0.403) 15.232 2.716 ( 13.539 -2.288 1.020) 13.769 2.821 ( -2.838 -2.240 0.399) 3.637 3.372 ( -3.470 4.373 -2.165) 5.988 3.767 ( -9.574 13.494 0.962) 16.573 4.960 ( 17.167 -2.164 1.920) 17.409 5.221 ( 6.362 5.813 -0.267) 8.622 11.308 ( 4.352 -15.759 0.576) 16.359 11.930 ( 17.443 -22.185 -0.633) 28.228 12.889 ( -28.252 -17.046 1.205) 33.018 14.661 ( -26.445 -33.069 -0.146) 42.342 16.519 ( 17.025 31.729 -2.265) 36.079 17.299 ( 1.620 19.436 0.106) 19.504 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -0.586 22.881 -0.929) 22.907 1.546 ( -3.119 25.219 1.023) 25.432 2.104 ( 17.342 9.112 -0.934) 19.612 2.427 ( 4.925 1.660 0.077) 5.198 2.662 ( 4.855 -0.885 -0.777) 4.995 2.702 ( -0.289 -0.654 0.744) 1.031 2.935 ( 9.060 -1.857 0.319) 9.254 2.982 ( 9.323 -2.074 -0.444) 9.562 3.266 ( -5.562 5.368 -0.575) 7.751 3.569 ( -9.988 11.185 0.158) 14.997 5.249 ( 11.258 -1.100 1.318) 11.388 5.353 ( 5.969 4.575 -0.185) 7.523 11.423 ( 7.494 -13.172 -0.020) 15.155 12.359 ( -12.031 -18.996 -0.031) 22.485 12.365 ( 13.030 -28.927 -0.099) 31.727 14.100 ( -28.886 -37.186 -0.120) 47.087 16.816 ( 12.647 30.864 -0.992) 33.369 17.288 ( -2.611 23.315 0.061) 23.461 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -0.288 25.517 -0.185) 25.519 1.496 ( -1.658 25.777 0.366) 25.833 2.450 ( 14.917 4.865 -0.792) 15.710 2.510 ( 4.440 1.827 0.477) 4.825 2.593 ( -3.800 -0.266 0.367) 3.827 2.724 ( -7.036 -0.179 -1.135) 7.129 3.075 ( 5.713 0.034 0.069) 5.714 3.108 ( 2.811 -1.871 -0.097) 3.379 3.229 ( 2.843 6.685 0.042) 7.265 3.368 ( -9.499 9.335 -0.158) 13.319 5.410 ( 4.558 0.411 0.660) 4.624 5.436 ( 1.761 2.326 0.147) 2.921 11.623 ( 12.535 -12.523 -0.327) 17.722 11.934 ( -18.259 -13.124 -0.330) 22.489 12.908 ( 28.617 -38.548 -0.067) 48.009 13.503 ( -29.825 -39.350 -0.071) 49.375 17.038 ( 9.408 29.153 -0.391) 30.636 17.197 ( -6.272 26.599 -0.080) 27.329 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 15.221 15.221 -1.809) 21.601 2.028 ( 14.522 14.522 0.044) 20.538 2.135 ( 7.884 7.884 -0.030) 11.149 2.253 ( 8.264 8.264 -0.487) 11.697 2.259 ( 8.082 8.082 -0.643) 11.447 2.347 ( 7.379 7.379 2.046) 10.634 2.491 ( 2.535 2.535 -1.394) 3.847 2.845 ( -3.614 -3.614 1.155) 5.239 3.456 ( 1.544 1.544 -2.455) 3.286 4.113 ( -1.719 -1.719 2.821) 3.723 4.655 ( 12.581 12.581 0.392) 17.797 5.225 ( 6.058 6.058 -0.170) 8.569 10.979 ( -7.222 -7.222 1.025) 10.265 11.601 ( -1.248 -1.248 -0.825) 1.948 13.009 ( -25.315 -25.315 1.694) 35.840 14.589 ( -29.414 -29.414 -0.131) 41.598 16.681 ( 24.083 24.083 -2.848) 34.178 17.482 ( 10.589 10.589 0.205) 14.977 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 14.358 13.904 -1.580) 20.049 2.103 ( -3.027 22.250 1.319) 22.493 2.238 ( 0.743 19.331 -1.026) 19.373 2.335 ( 11.982 7.305 0.071) 14.033 2.497 ( 5.939 -0.607 -0.561) 5.996 2.616 ( 14.492 -2.494 -0.353) 14.709 2.671 ( 13.240 -1.752 1.028) 13.395 2.779 ( -1.590 -1.862 0.343) 2.472 3.442 ( -2.610 2.336 -1.014) 3.647 3.975 ( -9.640 5.610 1.302) 11.229 4.969 ( 15.977 4.071 0.514) 16.495 5.352 ( 6.161 6.784 -0.089) 9.165 10.946 ( 3.415 -16.646 0.577) 17.003 11.632 ( 4.769 -9.196 -0.419) 10.367 12.493 ( -25.015 -21.490 0.534) 32.983 13.978 ( -30.938 -34.172 -0.113) 46.096 17.093 ( 16.971 24.663 -1.494) 29.975 17.646 ( 5.639 14.675 0.228) 15.723 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 5.356 17.841 -0.861) 18.647 2.040 ( -2.851 22.598 0.938) 22.796 2.337 ( 9.689 13.387 -0.895) 16.549 2.476 ( 3.372 2.630 0.154) 4.280 2.658 ( 2.988 0.816 -0.154) 3.101 2.696 ( 3.139 0.599 0.437) 3.225 2.893 ( 10.432 -2.091 0.217) 10.641 2.940 ( 9.577 -1.803 -0.342) 9.751 3.375 ( -2.920 5.121 -0.264) 5.901 3.763 ( -11.000 7.088 0.238) 13.088 5.255 ( 11.805 2.116 0.491) 12.003 5.459 ( 3.984 5.578 0.052) 6.855 11.085 ( 9.570 -18.960 0.078) 21.238 11.815 ( 13.737 -20.594 -0.036) 24.755 12.017 ( -21.757 -18.851 -0.011) 28.788 13.345 ( -31.356 -36.901 -0.057) 48.424 17.380 ( 11.649 24.427 -0.760) 27.074 17.711 ( 0.838 18.195 0.167) 18.215 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 1.305 21.622 -0.116) 21.661 1.993 ( -1.785 22.622 0.431) 22.696 2.529 ( 3.434 1.406 -0.002) 3.711 2.558 ( 5.471 1.473 -0.518) 5.690 2.625 ( 2.154 5.863 0.603) 6.276 2.754 ( -3.156 3.475 -0.672) 4.742 3.051 ( 4.844 -1.444 0.065) 5.055 3.069 ( 2.988 -1.666 -0.114) 3.423 3.381 ( 4.551 7.290 -0.122) 8.595 3.543 ( -10.285 7.373 -0.180) 12.656 5.436 ( 6.007 2.359 0.349) 6.463 5.499 ( -0.325 3.736 0.195) 3.755 11.316 ( 13.156 -17.407 -0.208) 21.820 11.622 ( -17.279 -17.281 -0.219) 24.438 12.191 ( 23.160 -31.364 0.114) 38.989 12.727 ( -29.192 -36.574 0.046) 46.795 17.572 ( 7.465 23.211 -0.312) 24.384 17.683 ( -3.498 21.083 -0.011) 21.372 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 13.558 13.558 -1.368) 19.223 2.437 ( 6.780 6.780 1.383) 9.688 2.460 ( 1.893 1.893 0.588) 2.742 2.558 ( 9.306 9.306 -1.192) 13.215 2.583 ( 4.714 4.714 -1.052) 6.749 2.585 ( 10.043 10.043 0.089) 14.203 2.680 ( 3.839 3.839 1.466) 5.623 2.764 ( 2.322 2.322 -0.273) 3.295 3.466 ( 0.237 0.237 -0.355) 0.488 3.979 ( -4.487 -4.487 0.843) 6.401 5.126 ( 10.372 10.372 -0.083) 14.668 5.480 ( 5.566 5.566 0.136) 7.873 10.720 ( -4.999 -4.999 0.265) 7.075 11.506 ( -3.618 -3.618 0.007) 5.116 12.047 ( -22.007 -22.007 0.167) 31.123 13.289 ( -33.817 -33.817 -0.068) 47.825 17.515 ( 17.205 17.205 -0.944) 24.351 17.888 ( 9.171 9.171 0.266) 12.973 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 8.780 12.875 -0.927) 15.611 2.424 ( -1.907 13.220 0.931) 13.389 2.519 ( 1.331 3.188 -0.034) 3.455 2.583 ( 0.395 7.743 0.275) 7.758 2.695 ( 2.588 4.390 0.168) 5.098 2.763 ( 7.448 4.876 -0.441) 8.913 2.871 ( 11.592 1.401 0.056) 11.676 2.926 ( 9.158 1.186 -0.117) 9.235 3.464 ( 0.145 3.572 -0.080) 3.576 3.837 ( -8.713 0.266 0.157) 8.718 5.340 ( 9.935 6.022 -0.054) 11.618 5.566 ( 2.666 4.740 0.267) 5.444 10.744 ( 6.893 -12.793 -0.024) 14.532 11.493 ( 2.889 -12.214 0.309) 12.555 11.625 ( -19.441 -19.264 0.041) 27.369 12.623 ( -31.506 -34.215 0.002) 46.511 17.798 ( 11.074 17.035 -0.553) 20.326 18.018 ( 3.775 12.122 0.195) 12.698 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 3.257 14.337 -0.248) 14.704 2.384 ( -1.975 14.859 0.375) 14.995 2.545 ( 1.361 1.535 0.157) 2.057 2.573 ( -1.250 1.408 0.568) 1.967 2.785 ( 5.424 7.868 -0.362) 9.563 2.850 ( 0.229 4.814 -0.394) 4.836 3.042 ( 4.721 1.329 -0.002) 4.905 3.055 ( 3.163 0.871 -0.081) 3.282 3.506 ( 4.748 4.943 -0.078) 6.855 3.652 ( -8.930 3.298 -0.133) 9.521 5.505 ( 6.055 4.242 0.106) 7.393 5.580 ( -1.416 4.078 0.242) 4.324 10.963 ( 13.617 -16.039 -0.133) 21.040 11.266 ( -16.212 -17.043 -0.043) 23.523 11.651 ( 13.382 -22.432 0.356) 26.123 12.043 ( -24.945 -30.897 0.163) 39.710 17.970 ( 5.994 16.134 -0.240) 17.213 18.043 ( -1.230 14.467 0.017) 14.519 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 6.438 6.438 -0.876) 9.147 2.497 ( 0.310 0.310 -0.010) 0.439 2.644 ( 1.472 1.472 1.713) 2.696 2.665 ( 4.351 4.351 1.263) 6.281 2.813 ( 4.807 4.807 -1.102) 6.886 2.830 ( 4.059 4.059 -1.117) 5.848 2.995 ( 8.299 8.299 0.151) 11.738 3.013 ( 6.615 6.615 0.103) 9.356 3.522 ( 2.418 2.418 0.029) 3.420 3.789 ( -4.418 -4.418 0.003) 6.248 5.476 ( 6.809 6.809 -0.140) 9.630 5.639 ( 2.310 2.310 0.332) 3.283 10.611 ( -0.193 -0.193 -0.083) 0.285 11.262 ( -16.192 -16.192 0.192) 22.899 11.307 ( -6.082 -6.082 0.523) 8.618 11.977 ( -29.099 -29.099 0.038) 41.152 18.075 ( 10.476 10.476 -0.363) 14.820 18.202 ( 6.170 6.170 0.135) 8.726 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 1.264 1.811 -0.323) 2.232 2.500 ( -0.016 0.395 -0.027) 0.396 2.670 ( 1.064 7.274 1.088) 7.432 2.687 ( -0.502 8.402 0.837) 8.458 2.896 ( 3.143 3.252 -0.785) 4.590 2.911 ( 2.116 1.711 -0.686) 2.807 3.125 ( 3.381 5.559 0.009) 6.507 3.125 ( 3.578 5.946 0.025) 6.939 3.580 ( 3.789 2.493 0.061) 4.536 3.680 ( -5.756 -0.282 -0.011) 5.763 5.595 ( 4.571 4.302 0.025) 6.277 5.653 ( -1.084 2.845 0.229) 3.053 10.721 ( 10.171 -6.947 0.008) 12.317 10.969 ( -13.322 -11.680 0.217) 17.718 11.270 ( 3.427 -15.235 0.471) 15.623 11.486 ( -18.258 -23.945 0.182) 30.112 18.228 ( 4.773 9.517 -0.174) 10.649 18.270 ( 0.605 8.081 0.002) 8.104 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 0.031 0.031 0.029) 0.052 2.501 ( -0.046 -0.046 0.024) 0.070 2.772 ( 2.490 2.490 0.903) 3.635 2.783 ( 1.471 1.471 0.883) 2.260 2.946 ( 1.679 1.679 -0.840) 2.519 2.947 ( 1.538 1.538 -0.842) 2.333 3.224 ( 3.116 3.116 -0.038) 4.406 3.226 ( 2.963 2.963 -0.032) 4.190 3.617 ( 1.599 1.599 0.195) 2.270 3.654 ( -1.922 -1.922 0.152) 2.722 5.665 ( 2.421 2.421 0.068) 3.425 5.687 ( 0.363 0.363 0.158) 0.536 10.690 ( 3.258 3.258 0.263) 4.615 10.796 ( -6.176 -6.176 0.454) 8.746 11.051 ( -5.512 -5.512 0.346) 7.803 11.107 ( -11.935 -11.935 0.125) 16.879 18.359 ( 3.540 3.540 -0.109) 5.008 18.373 ( 2.167 2.167 -0.046) 3.065 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 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| 0.328 ( 0.000 0.000 3.360) 3.360 0.328 ( 0.000 0.000 3.360) 3.360 0.496 ( -0.000 0.000 4.928) 4.928 1.350 ( 0.000 0.000 -1.820) 1.820 1.350 ( 0.000 0.000 -1.820) 1.820 1.727 ( -0.000 -0.000 0.887) 0.887 1.727 ( 0.000 0.000 0.887) 0.887 2.699 ( 0.000 0.000 -1.862) 1.862 3.555 ( -0.000 -0.000 -0.041) 0.041 3.555 ( -0.000 0.000 -0.041) 0.041 3.705 ( 0.000 0.000 0.606) 0.606 5.298 ( 0.000 0.000 0.088) 0.088 11.501 ( 0.000 0.000 0.127) 0.127 11.501 ( -0.000 0.000 0.127) 0.127 11.644 ( -0.000 0.000 -0.039) 0.039 16.451 ( 0.000 0.000 0.009) 0.009 16.451 ( 0.000 0.000 0.009) 0.009 16.906 ( 0.000 0.000 0.005) 0.005 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 2.047 0.000 3.811) 4.326 0.596 ( 18.609 0.000 2.289) 18.749 0.897 ( 36.948 0.000 0.975) 36.961 1.321 ( -2.815 0.000 -1.952) 3.425 1.585 ( 19.373 0.000 -1.442) 19.427 1.743 ( 2.036 0.000 0.787) 2.182 1.972 ( 17.927 0.000 -3.450) 18.256 2.693 ( 0.832 0.000 -1.934) 2.106 3.426 ( -7.593 0.000 0.603) 7.617 3.544 ( -1.091 0.000 -0.035) 1.092 3.944 ( 17.611 0.000 1.303) 17.660 5.229 ( -5.486 0.000 -0.049) 5.486 11.599 ( 9.611 0.000 0.109) 9.612 11.628 ( -1.412 0.000 -0.006) 1.412 12.457 ( 74.867 0.000 -9.378) 75.452 16.119 ( -40.880 0.000 2.623) 40.964 16.399 ( -5.202 0.000 0.009) 5.202 16.687 ( -6.185 0.000 1.592) 6.387 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 14.435 0.000 1.247) 14.489 0.907 ( 10.248 0.000 2.503) 10.549 1.239 ( -5.234 0.000 -2.383) 5.751 1.612 ( 32.276 0.000 0.096) 32.276 1.842 ( 8.616 0.000 0.425) 8.627 2.018 ( 21.895 0.000 0.079) 21.895 2.271 ( 10.523 0.000 -2.610) 10.842 2.792 ( 9.315 0.000 -3.434) 9.928 3.270 ( -8.002 0.000 0.736) 8.036 3.511 ( -2.213 0.000 -0.017) 2.213 4.345 ( 21.077 0.000 2.274) 21.199 5.116 ( -5.136 0.000 -0.187) 5.140 11.592 ( -1.902 0.000 0.022) 1.902 11.882 ( 18.145 0.000 0.063) 18.145 13.875 ( 58.545 0.000 -6.957) 58.957 15.104 ( -51.355 0.000 2.437) 51.413 16.242 ( -10.320 0.000 0.007) 10.320 16.661 ( 0.490 0.000 0.464) 0.675 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -1.149 0.000 3.268) 3.464 1.020 ( 20.689 0.000 0.009) 20.689 1.115 ( -6.778 0.000 -3.056) 7.435 2.091 ( 14.934 0.000 0.096) 14.934 2.136 ( 17.274 0.000 -1.043) 17.305 2.435 ( 18.645 0.000 0.511) 18.652 2.467 ( 12.322 0.000 0.126) 12.322 3.007 ( 8.426 0.000 -1.774) 8.611 3.106 ( -6.835 0.000 -1.259) 6.950 3.454 ( -3.411 0.000 0.002) 3.411 4.762 ( 19.523 0.000 2.396) 19.669 5.045 ( -1.230 0.000 -0.077) 1.233 11.562 ( -0.772 0.000 0.011) 0.772 12.319 ( 24.707 0.000 0.008) 24.707 14.089 ( -42.028 0.000 5.326) 42.364 14.860 ( 34.058 0.000 -7.105) 34.792 15.983 ( -15.262 0.000 0.001) 15.262 16.661 ( -0.923 0.000 -0.001) 0.923 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -6.025 0.000 2.960) 6.713 0.972 ( -7.261 0.000 -2.816) 7.788 1.462 ( 22.629 0.000 -0.352) 22.632 2.327 ( 4.966 0.000 -0.842) 5.037 2.402 ( 15.186 0.000 0.005) 15.186 2.758 ( 13.931 0.000 1.074) 13.972 2.779 ( 14.449 0.000 -0.208) 14.450 2.912 ( -8.220 0.000 0.857) 8.264 3.154 ( 1.649 0.000 -2.857) 3.299 3.372 ( -4.754 0.000 0.016) 4.754 5.084 ( 6.011 0.000 0.334) 6.020 5.116 ( 14.241 0.000 1.480) 14.318 11.574 ( 2.258 0.000 -0.075) 2.260 12.864 ( 28.788 0.000 -0.038) 28.788 13.303 ( -34.955 0.000 1.450) 34.985 15.425 ( 22.366 0.000 -2.324) 22.486 15.626 ( -19.908 0.000 -0.012) 19.908 16.613 ( -4.022 0.000 -0.135) 4.024 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -5.615 0.000 1.589) 5.836 0.829 ( -6.582 0.000 -1.577) 6.768 1.920 ( 22.278 0.000 -0.414) 22.282 2.408 ( 3.615 0.000 -0.344) 3.632 2.689 ( 12.992 0.000 -0.006) 12.992 2.739 ( -7.492 0.000 0.826) 7.537 2.939 ( -0.841 0.000 -1.058) 1.352 3.022 ( 9.517 0.000 0.096) 9.518 3.134 ( 0.238 0.000 -0.487) 0.543 3.260 ( -6.325 0.000 0.019) 6.325 5.238 ( 8.618 0.000 -0.155) 8.619 5.350 ( 8.214 0.000 1.257) 8.310 11.665 ( 7.047 0.000 -0.218) 7.051 12.676 ( -27.169 0.000 0.193) 27.169 13.466 ( 30.356 0.000 -0.063) 30.356 15.181 ( -24.078 0.000 -0.030) 24.078 15.804 ( 15.869 0.000 -0.869) 15.893 16.497 ( -7.361 0.000 -0.133) 7.362 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -1.677 0.000 0.440) 1.733 0.723 ( -3.434 0.000 -0.548) 3.477 2.346 ( 19.058 0.000 -0.321) 19.060 2.482 ( 3.485 0.000 -0.024) 3.485 2.609 ( -4.757 0.000 0.241) 4.763 2.742 ( -14.719 0.000 -1.037) 14.756 2.926 ( 10.469 0.000 0.002) 10.469 3.114 ( -8.213 0.000 0.013) 8.213 3.159 ( 3.977 0.000 0.081) 3.978 3.182 ( 1.579 0.000 0.136) 1.584 5.391 ( 5.611 0.000 0.076) 5.611 5.442 ( 0.872 0.000 0.613) 1.065 11.868 ( 13.118 0.000 -0.329) 13.122 12.201 ( -19.922 0.000 -0.261) 19.923 14.077 ( 29.754 0.000 -0.065) 29.754 14.658 ( -27.493 0.000 -0.051) 27.493 16.088 ( 12.605 0.000 -0.334) 12.609 16.319 ( -10.184 0.000 -0.154) 10.186 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 2.128 2.128 2.623) 3.992 0.778 ( 15.527 15.527 1.147) 21.988 1.154 ( 21.717 21.717 0.725) 30.721 1.468 ( 5.552 5.552 -1.881) 8.074 1.626 ( 10.288 10.288 -0.066) 14.550 1.782 ( 2.828 2.828 0.790) 4.076 2.129 ( 12.412 12.412 -4.318) 18.077 2.716 ( 3.354 3.354 -2.448) 5.338 3.300 ( -6.711 -6.711 0.455) 9.501 3.729 ( 8.149 8.149 0.187) 11.526 3.981 ( 7.137 7.137 1.866) 10.264 5.186 ( -3.697 -3.697 -0.143) 5.230 11.457 ( -2.401 -2.401 0.432) 3.423 11.622 ( -0.802 -0.802 -0.340) 1.184 13.276 ( 60.007 60.007 -9.863) 85.434 15.742 ( -36.303 -36.303 3.785) 51.479 16.239 ( -10.485 -10.485 -0.018) 14.828 16.749 ( 4.550 4.550 0.852) 6.491 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 13.911 1.652 0.488) 14.017 1.099 ( 12.871 15.306 1.297) 20.040 1.446 ( -3.704 17.149 -1.678) 17.624 1.594 ( 18.499 4.291 -0.254) 18.992 1.922 ( 14.337 3.064 0.968) 14.693 2.003 ( 21.175 -1.093 0.242) 21.204 2.327 ( 6.269 4.358 -1.952) 7.881 2.871 ( 11.405 8.135 -3.592) 14.462 3.172 ( -6.217 -5.904 0.239) 8.577 3.742 ( -3.812 18.209 0.518) 18.611 4.299 ( 20.454 -4.483 2.136) 21.048 5.105 ( -3.729 -0.931 -0.130) 3.846 11.512 ( 2.516 -11.810 0.736) 12.097 11.660 ( 8.751 -8.501 -0.726) 12.222 14.400 ( 41.842 37.332 0.189) 56.076 14.893 ( -38.079 -16.452 -3.513) 41.629 16.000 ( -13.544 -17.935 -0.024) 22.475 16.839 ( 3.871 12.043 0.306) 12.653 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 16.225 1.439 -0.537) 16.298 1.222 ( 0.213 19.439 1.878) 19.530 1.373 ( -1.946 19.023 -1.608) 19.190 1.940 ( 17.346 -5.421 -0.586) 18.183 2.278 ( 14.649 5.113 -0.455) 15.523 2.415 ( 18.472 -1.821 0.619) 18.572 2.452 ( 10.208 -1.209 -0.031) 10.279 3.022 ( -5.323 -2.993 1.809) 6.369 3.116 ( 7.628 6.600 -4.478) 11.036 3.638 ( -6.047 15.498 0.368) 16.640 4.717 ( 19.894 -4.318 2.130) 20.468 5.061 ( -0.004 1.678 -0.066) 1.680 11.511 ( -0.617 -5.985 0.264) 6.023 11.993 ( 21.750 -23.961 -0.324) 32.362 13.948 ( -40.184 -13.828 3.995) 42.684 15.279 ( 31.501 34.403 -5.341) 46.951 15.685 ( -17.689 -23.267 -0.059) 29.228 16.893 ( 1.240 16.827 0.038) 16.872 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -2.571 15.165 0.368) 15.386 1.174 ( -4.450 19.054 -0.300) 19.569 1.539 ( 18.503 8.297 -0.469) 20.283 2.259 ( 12.183 -3.469 -0.487) 12.676 2.453 ( 8.196 2.367 -0.516) 8.546 2.739 ( 14.314 -1.801 1.076) 14.467 2.764 ( 14.661 -1.526 -0.296) 14.743 2.882 ( -7.031 -2.340 0.672) 7.441 3.212 ( 0.379 5.195 -2.187) 5.649 3.506 ( -6.982 11.839 0.150) 13.745 5.076 ( 14.942 -3.076 2.004) 15.386 5.121 ( 6.192 2.993 -0.409) 6.889 11.521 ( 2.070 -5.535 0.035) 5.909 12.493 ( 27.102 -30.008 -0.178) 40.436 13.200 ( -33.504 -9.987 1.217) 34.982 15.285 ( -21.848 -27.548 -0.068) 35.160 15.800 ( 20.939 31.082 -1.965) 37.529 16.882 ( -2.343 20.516 -0.045) 20.650 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -3.833 20.543 0.422) 20.901 1.072 ( -4.955 21.036 -0.407) 21.615 1.957 ( 21.285 3.905 -0.446) 21.645 2.407 ( 4.476 0.178 -0.225) 4.485 2.673 ( 10.791 -1.277 -0.206) 10.869 2.731 ( -6.402 -0.703 0.565) 6.466 2.952 ( 3.775 0.551 -0.448) 3.841 3.009 ( 9.515 -1.286 -0.012) 9.602 3.161 ( -2.526 2.995 -0.485) 3.948 3.356 ( -7.782 8.770 0.021) 11.725 5.266 ( 7.979 2.667 -0.012) 8.413 5.327 ( 8.866 -2.031 1.002) 9.151 11.608 ( 6.806 -5.772 -0.159) 8.926 12.595 ( -26.413 -7.963 0.148) 27.588 13.069 ( 29.469 -33.042 -0.114) 44.274 14.805 ( -25.525 -30.930 -0.069) 40.102 16.159 ( 15.146 29.340 -0.765) 33.027 16.797 ( -6.015 23.544 -0.058) 24.301 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -1.013 22.572 0.128) 22.595 0.993 ( -2.568 22.569 -0.142) 22.715 2.367 ( 18.254 2.158 -0.312) 18.384 2.489 ( 3.764 0.793 0.029) 3.847 2.607 ( -4.727 -0.155 0.332) 4.742 2.717 ( -10.548 -1.635 -1.003) 10.721 2.999 ( 7.643 5.802 -0.080) 9.596 3.137 ( 1.441 -0.734 0.046) 1.618 3.177 ( 1.261 -0.028 0.205) 1.278 3.197 ( -6.284 6.184 -0.083) 8.816 5.401 ( 4.678 1.086 0.107) 4.803 5.434 ( 1.709 -0.623 0.528) 1.894 11.805 ( 12.823 -6.206 -0.291) 14.249 12.131 ( -19.488 -6.864 -0.246) 20.663 13.671 ( 29.705 -34.027 -0.076) 45.169 14.259 ( -28.271 -33.216 -0.066) 43.618 16.430 ( 11.889 27.860 -0.294) 30.292 16.643 ( -9.181 25.992 -0.110) 27.566 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 12.139 12.139 -0.586) 17.177 1.415 ( 15.615 15.615 0.198) 22.084 1.766 ( 8.726 8.726 -1.338) 12.413 1.831 ( 12.542 12.542 -0.445) 17.743 1.962 ( 6.000 6.000 0.457) 8.497 2.042 ( 9.664 9.664 1.340) 13.733 2.394 ( 2.139 2.139 -0.961) 3.174 3.041 ( -1.600 -1.600 1.767) 2.871 3.111 ( 8.109 8.109 -4.691) 12.391 4.157 ( 12.219 12.219 0.418) 17.285 4.179 ( 2.321 2.321 2.291) 4.003 5.090 ( -0.098 -0.098 -0.047) 0.146 11.286 ( -6.020 -6.020 0.861) 8.558 11.601 ( -0.256 -0.256 -0.756) 0.838 14.241 ( -32.104 -32.104 5.897) 45.783 15.339 ( 38.366 38.366 -7.667) 54.797 15.607 ( -20.672 -20.672 -0.066) 29.234 17.064 ( 9.766 9.766 0.152) 13.812 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 17.060 10.084 -0.992) 19.842 1.668 ( 4.799 22.073 1.094) 22.615 1.796 ( -1.266 21.225 -1.237) 21.299 1.942 ( 9.930 6.802 -0.370) 12.042 2.309 ( 19.307 -1.757 -0.029) 19.386 2.372 ( 17.627 -1.944 0.920) 17.758 2.437 ( 3.729 0.108 -0.810) 3.818 2.946 ( -5.377 -3.850 0.962) 6.683 3.289 ( 5.975 8.319 -2.574) 10.561 3.991 ( -9.760 17.088 1.022) 19.705 4.612 ( 21.159 -4.692 1.291) 21.711 5.117 ( 3.077 4.018 -0.084) 5.062 11.261 ( 1.957 -16.696 0.772) 16.828 11.659 ( 7.194 -7.653 -0.718) 10.528 13.561 ( -33.652 -23.402 2.323) 41.055 15.162 ( -23.421 -27.513 -0.081) 36.132 16.009 ( 27.627 34.619 -3.245) 44.410 17.224 ( 5.947 15.071 0.080) 16.202 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 10.512 13.428 -0.909) 17.078 1.644 ( -3.801 25.076 0.963) 25.380 1.818 ( 6.411 18.480 -0.675) 19.572 2.237 ( 14.534 1.736 -0.309) 14.641 2.480 ( 5.080 0.499 -0.676) 5.149 2.688 ( 15.272 -3.090 0.899) 15.607 2.722 ( 15.001 -2.356 -0.305) 15.188 2.834 ( -5.451 -2.306 0.514) 5.941 3.330 ( -1.635 5.717 -1.222) 6.071 3.785 ( -10.491 14.056 0.467) 17.545 4.999 ( 16.755 -3.593 1.193) 17.178 5.215 ( 6.262 5.974 -0.203) 8.657 11.319 ( 3.624 -15.353 0.346) 15.778 11.917 ( 18.005 -22.352 -0.384) 28.705 12.914 ( -29.920 -17.823 0.750) 34.834 14.658 ( -26.439 -33.057 -0.089) 42.330 16.473 ( 18.905 32.599 -1.403) 37.710 17.301 ( 1.598 19.590 0.063) 19.655 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 0.220 22.544 -0.385) 22.548 1.563 ( -3.767 25.609 0.449) 25.888 2.086 ( 17.412 9.031 -0.509) 19.621 2.427 ( 5.154 1.941 -0.028) 5.507 2.648 ( 9.006 -0.935 -0.403) 9.064 2.716 ( -5.111 -0.697 0.415) 5.175 2.940 ( 8.674 -1.683 0.105) 8.836 2.974 ( 9.658 -2.060 -0.202) 9.878 3.255 ( -4.315 5.714 -0.325) 7.168 3.572 ( -10.497 11.300 0.070) 15.423 5.278 ( 10.614 -1.999 0.915) 10.840 5.348 ( 6.166 4.880 -0.224) 7.866 11.423 ( 7.047 -12.945 -0.017) 14.739 12.359 ( 16.348 -29.974 0.000) 34.143 12.363 ( -15.785 -18.060 -0.082) 23.986 14.098 ( -28.840 -37.146 -0.072) 47.027 16.796 ( 13.486 31.107 -0.612) 33.910 17.289 ( -2.690 23.452 0.038) 23.606 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 0.188 25.444 -0.060) 25.444 1.503 ( -2.104 26.027 0.172) 26.113 2.438 ( 15.995 4.803 -0.311) 16.703 2.515 ( 4.302 1.595 0.009) 4.588 2.606 ( -4.830 0.195 0.572) 4.868 2.698 ( -6.869 0.152 -0.936) 6.934 3.076 ( 5.731 0.276 0.033) 5.738 3.106 ( 3.125 -1.949 -0.044) 3.683 3.230 ( 2.606 6.308 0.021) 6.825 3.365 ( -9.576 9.283 -0.101) 13.337 5.424 ( 3.880 0.081 0.486) 3.911 5.438 ( 2.266 2.392 0.010) 3.295 11.617 ( 12.372 -12.375 -0.204) 17.500 11.928 ( -18.435 -13.037 -0.206) 22.580 12.907 ( 28.671 -38.431 -0.041) 47.948 13.502 ( -29.784 -39.265 -0.042) 49.283 17.030 ( 9.832 29.235 -0.241) 30.845 17.196 ( -6.487 26.686 -0.050) 27.463 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 15.276 15.276 -1.111) 21.632 2.026 ( 14.428 14.428 -0.113) 20.405 2.138 ( 9.300 9.300 0.258) 13.155 2.241 ( 7.419 7.419 -0.440) 10.501 2.248 ( 8.652 8.652 -0.251) 12.239 2.393 ( 7.156 7.156 1.959) 10.309 2.455 ( 2.143 2.143 -1.700) 3.474 2.868 ( -3.869 -3.869 0.727) 5.519 3.409 ( 3.247 3.247 -1.345) 4.785 4.166 ( -2.695 -2.695 1.531) 4.107 4.663 ( 12.321 12.321 0.242) 17.427 5.221 ( 6.076 6.076 -0.105) 8.593 10.999 ( -7.586 -7.586 0.631) 10.747 11.584 ( -0.866 -0.866 -0.509) 1.326 13.043 ( -26.896 -26.896 1.061) 38.051 14.586 ( -29.403 -29.403 -0.081) 41.582 16.624 ( 25.902 25.902 -1.768) 36.674 17.486 ( 10.641 10.641 0.122) 15.049 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 14.836 14.009 -0.932) 20.426 2.134 ( -3.610 22.458 1.132) 22.774 2.214 ( 1.530 19.041 -0.899) 19.124 2.335 ( 12.790 7.751 -0.046) 14.956 2.484 ( 3.902 0.131 -0.463) 3.932 2.620 ( 16.342 -3.452 0.396) 16.708 2.680 ( 14.572 -1.360 -0.025) 14.635 2.789 ( -3.873 -2.159 0.367) 4.450 3.422 ( -1.611 3.187 -0.563) 3.616 4.001 ( -10.961 5.661 0.730) 12.358 4.980 ( 16.073 2.928 0.328) 16.341 5.350 ( 6.285 7.020 -0.059) 9.423 10.958 ( 2.903 -16.905 0.356) 17.157 11.624 ( 5.193 -8.765 -0.260) 10.191 12.504 ( -25.823 -22.024 0.331) 33.941 13.976 ( -30.905 -34.129 -0.069) 46.042 17.063 ( 17.950 25.325 -0.925) 31.055 17.651 ( 5.631 14.763 0.140) 15.801 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 6.237 17.786 -0.471) 18.853 2.059 ( -3.400 22.639 0.553) 22.899 2.320 ( 9.682 13.572 -0.503) 16.679 2.477 ( 3.204 2.371 -0.012) 3.986 2.655 ( 9.085 2.306 -0.094) 9.374 2.705 ( -3.240 -0.240 0.324) 3.265 2.896 ( 10.486 -2.320 0.094) 10.740 2.933 ( 9.816 -1.683 -0.198) 9.961 3.370 ( -2.486 5.351 -0.151) 5.902 3.767 ( -11.707 7.115 0.128) 13.700 5.265 ( 11.693 1.332 0.313) 11.773 5.459 ( 4.127 5.856 0.024) 7.164 11.087 ( 9.136 -19.006 0.048) 21.088 11.814 ( 14.035 -20.274 -0.022) 24.658 12.017 ( -22.099 -18.877 -0.010) 29.064 13.344 ( -31.272 -36.829 -0.033) 48.315 17.365 ( 12.205 24.647 -0.469) 27.507 17.714 ( 0.721 18.266 0.103) 18.280 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 1.866 21.651 -0.047) 21.731 2.002 ( -2.262 22.660 0.241) 22.774 2.532 ( 4.777 1.897 0.350) 5.152 2.544 ( 6.169 2.258 -0.663) 6.603 2.639 ( -0.165 4.449 0.470) 4.476 2.739 ( -2.818 4.096 -0.520) 4.999 3.053 ( 4.671 -1.544 0.058) 4.920 3.067 ( 3.211 -1.675 -0.087) 3.622 3.378 ( 4.423 7.264 -0.075) 8.505 3.540 ( -10.410 7.385 -0.115) 12.764 5.443 ( 5.842 2.040 0.220) 6.192 5.503 ( -0.172 3.813 0.117) 3.819 11.311 ( 13.020 -17.324 -0.130) 21.672 11.617 ( -17.375 -17.144 -0.139) 24.410 12.194 ( 23.171 -31.123 0.072) 38.802 12.728 ( -29.082 -36.437 0.031) 46.620 17.566 ( 7.830 23.287 -0.192) 24.569 17.683 ( -3.738 21.134 -0.007) 21.462 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 13.875 13.875 -0.808) 19.639 2.470 ( 1.184 1.184 0.212) 1.688 2.476 ( 7.035 7.035 2.078) 10.164 2.523 ( 7.901 7.901 -1.940) 11.341 2.569 ( 6.263 6.263 -0.255) 8.860 2.586 ( 11.397 11.397 0.034) 16.118 2.704 ( 3.818 3.818 0.611) 5.434 2.759 ( 1.356 1.356 -0.161) 1.924 3.459 ( 0.657 0.657 -0.200) 0.950 3.995 ( -5.212 -5.212 0.503) 7.388 5.124 ( 10.215 10.215 -0.051) 14.447 5.483 ( 5.764 5.764 0.084) 8.152 10.725 ( -5.326 -5.326 0.163) 7.534 11.506 ( -3.230 -3.230 0.004) 4.568 12.051 ( -22.225 -22.225 0.104) 31.431 13.287 ( -33.770 -33.770 -0.042) 47.757 17.496 ( 17.661 17.661 -0.584) 24.984 17.893 ( 9.157 9.157 0.164) 12.951 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 9.381 12.818 -0.523) 15.893 2.442 ( -2.427 12.116 0.566) 12.369 2.519 ( 1.031 4.682 0.038) 4.794 2.585 ( 1.771 10.635 -0.073) 10.782 2.705 ( 1.010 1.418 0.590) 1.838 2.749 ( 7.884 4.415 -0.614) 9.057 2.872 ( 11.751 1.573 0.012) 11.856 2.924 ( 9.148 1.555 -0.055) 9.279 3.463 ( 0.267 3.708 -0.046) 3.718 3.840 ( -9.233 0.115 0.093) 9.235 5.339 ( 10.070 5.722 -0.032) 11.582 5.571 ( 2.718 4.891 0.164) 5.598 10.744 ( 6.667 -12.900 -0.015) 14.521 11.500 ( 3.086 -11.901 0.191) 12.296 11.625 ( -19.516 -19.138 0.024) 27.334 12.623 ( -31.399 -34.175 0.002) 46.409 17.787 ( 11.418 17.231 -0.342) 20.674 18.022 ( 3.647 12.106 0.121) 12.643 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 3.886 13.939 -0.136) 14.471 2.391 ( -2.544 14.460 0.203) 14.684 2.548 ( 1.769 2.097 0.133) 2.747 2.584 ( -1.498 2.434 0.355) 2.880 2.777 ( 5.242 7.246 -0.219) 8.946 2.841 ( 0.285 4.765 -0.279) 4.782 3.042 ( 4.625 1.327 -0.000) 4.812 3.054 ( 3.224 0.983 -0.050) 3.371 3.504 ( 4.650 5.046 -0.048) 6.862 3.650 ( -8.998 3.385 -0.084) 9.615 5.507 ( 6.219 4.077 0.066) 7.436 5.585 ( -1.509 4.098 0.149) 4.370 10.960 ( 13.633 -15.947 -0.085) 20.981 11.265 ( -16.323 -16.822 -0.030) 23.440 11.658 ( 13.276 -22.225 0.222) 25.889 12.047 ( -24.729 -30.817 0.104) 39.512 17.965 ( 6.281 16.202 -0.148) 17.377 18.043 ( -1.454 14.473 0.011) 14.546 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 6.782 6.782 -0.444) 9.601 2.496 ( 0.306 0.306 -0.038) 0.435 2.682 ( 1.089 1.089 1.345) 2.044 2.696 ( 3.995 3.995 1.233) 5.782 2.785 ( 5.131 5.131 -1.127) 7.343 2.803 ( 4.403 4.403 -1.037) 6.313 2.998 ( 8.201 8.201 0.086) 11.598 3.015 ( 6.537 6.537 0.055) 9.245 3.523 ( 2.499 2.499 0.019) 3.534 3.789 ( -4.521 -4.521 0.004) 6.393 5.473 ( 6.890 6.890 -0.087) 9.744 5.646 ( 2.286 2.286 0.204) 3.239 10.609 ( -0.191 -0.191 -0.052) 0.275 11.266 ( -16.053 -16.053 0.118) 22.702 11.317 ( -5.985 -5.985 0.324) 8.470 11.978 ( -29.044 -29.044 0.024) 41.075 18.067 ( 10.666 10.666 -0.224) 15.085 18.205 ( 6.068 6.068 0.084) 8.582 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 1.728 2.275 -0.160) 2.861 2.499 ( -0.087 0.467 -0.030) 0.476 2.693 ( 0.402 7.208 0.751) 7.258 2.704 ( -0.699 8.777 0.583) 8.824 2.879 ( 3.523 2.911 -0.577) 4.606 2.896 ( 2.319 1.251 -0.502) 2.682 3.125 ( 3.316 5.521 0.003) 6.440 3.126 ( 3.505 5.958 0.014) 6.912 3.581 ( 3.757 2.656 0.038) 4.601 3.680 ( -5.692 -0.123 -0.005) 5.693 5.595 ( 4.785 4.294 0.016) 6.430 5.657 ( -1.255 2.799 0.141) 3.070 10.721 ( 10.356 -6.753 0.002) 12.363 10.973 ( -13.459 -11.390 0.131) 17.632 11.280 ( 3.220 -15.228 0.294) 15.567 11.489 ( -17.988 -23.992 0.115) 29.987 18.224 ( 4.960 9.583 -0.108) 10.791 18.270 ( 0.444 8.047 0.001) 8.059 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 0.141 0.141 0.028) 0.201 2.502 ( 0.026 0.026 0.006) 0.038 2.793 ( 2.305 2.305 0.705) 3.335 2.803 ( 1.321 1.321 0.709) 1.998 2.927 ( 1.776 1.776 -0.683) 2.603 2.928 ( 1.622 1.622 -0.670) 2.390 3.223 ( 3.073 3.073 -0.024) 4.345 3.226 ( 2.905 2.905 -0.020) 4.109 3.621 ( 1.668 1.668 0.121) 2.362 3.657 ( -1.784 -1.784 0.095) 2.525 5.667 ( 2.501 2.501 0.042) 3.537 5.690 ( 0.273 0.273 0.097) 0.398 10.695 ( 3.570 3.570 0.158) 5.052 10.805 ( -6.092 -6.092 0.280) 8.620 11.058 ( -5.772 -5.772 0.218) 8.165 11.110 ( -11.909 -11.909 0.077) 16.841 18.357 ( 3.606 3.606 -0.067) 5.100 18.372 ( 2.109 2.109 -0.028) 2.983 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15210 10.0 251.262 251.262 36.644 0.000 0.000 0.000 3/15210 20.0 94.149 94.149 8.031 -0.000 -0.000 0.000 3/15210 30.0 52.630 52.630 3.441 -0.000 -0.000 0.000 3/15210 40.0 37.048 37.048 2.079 -0.000 -0.000 0.000 3/15210 50.0 29.008 29.008 1.489 -0.000 -0.000 0.000 3/15210 60.0 24.057 24.057 1.168 -0.000 -0.000 0.000 3/15210 70.0 20.687 20.687 0.967 -0.000 -0.000 0.000 3/15210 80.0 18.241 18.241 0.828 -0.000 -0.000 0.000 3/15210 90.0 16.382 16.382 0.727 -0.000 -0.000 0.000 3/15210 100.0 14.919 14.919 0.650 -0.000 -0.000 0.000 3/15210 110.0 13.732 13.732 0.589 -0.000 -0.000 0.000 3/15210 120.0 12.745 12.745 0.540 -0.000 -0.000 0.000 3/15210 130.0 11.909 11.909 0.499 -0.000 -0.000 0.000 3/15210 140.0 11.189 11.189 0.465 -0.000 -0.000 0.000 3/15210 150.0 10.559 10.559 0.435 -0.000 -0.000 0.000 3/15210 160.0 10.002 10.002 0.409 -0.000 -0.000 0.000 3/15210 170.0 9.504 9.504 0.387 -0.000 -0.000 0.000 3/15210 180.0 9.057 9.057 0.367 -0.000 -0.000 0.000 3/15210 190.0 8.651 8.651 0.349 -0.000 -0.000 0.000 3/15210 200.0 8.282 8.282 0.333 -0.000 -0.000 0.000 3/15210 210.0 7.943 7.943 0.318 -0.000 -0.000 0.000 3/15210 220.0 7.631 7.631 0.304 -0.000 -0.000 0.000 3/15210 230.0 7.343 7.343 0.292 -0.000 -0.000 0.000 3/15210 240.0 7.075 7.075 0.281 -0.000 -0.000 0.000 3/15210 250.0 6.827 6.827 0.270 -0.000 -0.000 0.000 3/15210 260.0 6.595 6.595 0.261 -0.000 -0.000 0.000 3/15210 270.0 6.378 6.378 0.252 -0.000 -0.000 0.000 3/15210 280.0 6.175 6.175 0.243 -0.000 -0.000 0.000 3/15210 290.0 5.984 5.984 0.235 -0.000 -0.000 0.000 3/15210 300.0 5.805 5.805 0.228 -0.000 -0.000 0.000 3/15210 310.0 5.635 5.635 0.221 -0.000 -0.000 0.000 3/15210 320.0 5.475 5.475 0.215 -0.000 -0.000 0.000 3/15210 330.0 5.324 5.324 0.208 -0.000 -0.000 0.000 3/15210 340.0 5.180 5.180 0.203 0.000 -0.000 0.000 3/15210 350.0 5.044 5.044 0.197 0.000 -0.000 0.000 3/15210 360.0 4.915 4.915 0.192 0.000 -0.000 0.000 3/15210 370.0 4.792 4.792 0.187 0.000 -0.000 0.000 3/15210 380.0 4.675 4.675 0.182 0.000 -0.000 0.000 3/15210 390.0 4.564 4.564 0.178 0.000 -0.000 0.000 3/15210 400.0 4.457 4.457 0.173 0.000 -0.000 0.000 3/15210 410.0 4.355 4.355 0.169 0.000 -0.000 0.000 3/15210 420.0 4.258 4.258 0.166 0.000 -0.000 0.000 3/15210 430.0 4.165 4.165 0.162 0.000 -0.000 0.000 3/15210 440.0 4.076 4.076 0.158 0.000 -0.000 0.000 3/15210 450.0 3.990 3.990 0.155 0.000 -0.000 0.000 3/15210 460.0 3.908 3.908 0.152 0.000 -0.000 0.000 3/15210 470.0 3.829 3.829 0.149 0.000 -0.000 0.000 3/15210 480.0 3.753 3.753 0.146 0.000 -0.000 0.000 3/15210 490.0 3.680 3.680 0.143 0.000 -0.000 0.000 3/15210 500.0 3.610 3.610 0.140 0.000 -0.000 0.000 3/15210 510.0 3.543 3.543 0.137 0.000 -0.000 0.000 3/15210 520.0 3.477 3.477 0.135 0.000 -0.000 0.000 3/15210 530.0 3.415 3.415 0.132 0.000 -0.000 0.000 3/15210 540.0 3.354 3.354 0.130 0.000 -0.000 0.000 3/15210 550.0 3.295 3.295 0.127 0.000 -0.000 0.000 3/15210 560.0 3.239 3.239 0.125 0.000 -0.000 0.000 3/15210 570.0 3.184 3.184 0.123 0.000 -0.000 0.000 3/15210 580.0 3.131 3.131 0.121 0.000 -0.000 0.000 3/15210 590.0 3.080 3.080 0.119 0.000 -0.000 0.000 3/15210 600.0 3.030 3.030 0.117 0.000 -0.000 0.000 3/15210 610.0 2.982 2.982 0.115 0.000 -0.000 0.000 3/15210 620.0 2.936 2.936 0.113 0.000 -0.000 0.000 3/15210 630.0 2.891 2.891 0.112 0.000 -0.000 0.000 3/15210 640.0 2.847 2.847 0.110 0.000 -0.000 0.000 3/15210 650.0 2.804 2.804 0.108 0.000 -0.000 0.000 3/15210 660.0 2.763 2.763 0.107 0.000 -0.000 0.000 3/15210 670.0 2.723 2.723 0.105 0.000 -0.000 0.000 3/15210 680.0 2.684 2.684 0.104 0.000 -0.000 0.000 3/15210 690.0 2.646 2.646 0.102 0.000 -0.000 0.000 3/15210 700.0 2.609 2.609 0.101 0.000 -0.000 0.000 3/15210 710.0 2.573 2.573 0.099 0.000 -0.000 0.000 3/15210 720.0 2.539 2.539 0.098 0.000 -0.000 0.000 3/15210 730.0 2.505 2.505 0.097 0.000 -0.000 0.000 3/15210 740.0 2.472 2.472 0.095 0.000 -0.000 0.000 3/15210 750.0 2.439 2.439 0.094 0.000 -0.000 0.000 3/15210 760.0 2.408 2.408 0.093 0.000 -0.000 0.000 3/15210 770.0 2.377 2.377 0.092 0.000 -0.000 0.000 3/15210 780.0 2.348 2.348 0.090 0.000 -0.000 0.000 3/15210 790.0 2.319 2.319 0.089 0.000 -0.000 0.000 3/15210 800.0 2.290 2.290 0.088 0.000 -0.000 0.000 3/15210 810.0 2.262 2.262 0.087 0.000 -0.000 0.000 3/15210 820.0 2.235 2.235 0.086 0.000 -0.000 0.000 3/15210 830.0 2.209 2.209 0.085 0.000 -0.000 0.000 3/15210 840.0 2.183 2.183 0.084 0.000 -0.000 0.000 3/15210 850.0 2.158 2.158 0.083 0.000 -0.000 0.000 3/15210 860.0 2.133 2.133 0.082 0.000 -0.000 0.000 3/15210 870.0 2.109 2.109 0.081 0.000 -0.000 0.000 3/15210 880.0 2.086 2.086 0.080 0.000 -0.000 0.000 3/15210 890.0 2.063 2.063 0.079 0.000 -0.000 0.000 3/15210 900.0 2.040 2.040 0.079 0.000 -0.000 0.000 3/15210 910.0 2.018 2.018 0.078 0.000 -0.000 0.000 3/15210 920.0 1.996 1.996 0.077 0.000 -0.000 0.000 3/15210 930.0 1.975 1.975 0.076 0.000 -0.000 0.000 3/15210 940.0 1.955 1.955 0.075 0.000 -0.000 0.000 3/15210 950.0 1.934 1.934 0.074 0.000 -0.000 0.000 3/15210 960.0 1.914 1.914 0.074 0.000 -0.000 0.000 3/15210 970.0 1.895 1.895 0.073 0.000 -0.000 0.000 3/15210 980.0 1.876 1.876 0.072 0.000 -0.000 0.000 3/15210 990.0 1.857 1.857 0.071 0.000 -0.000 0.000 3/15210 1000.0 1.839 1.839 0.071 0.000 -0.000 0.000 3/15210 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:35:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|