----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:19:03]------------------------- 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 3.805316509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.805316509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.381988930000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.50000000000000 0.13419028980973 88.906 2 Y 0.50000000000000 0.00000000000000 0.86580971019027 88.906 *3 Br 0.00000000000000 0.50000000000000 0.67137917967142 79.904 4 Br 0.50000000000000 0.00000000000000 0.32862082032858 79.904 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.805316509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.805316509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.381988930000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.50000000000000 0.13419028980973 88.906 > 1 2 Y 0.50000000000000 0.00000000000000 0.86580971019027 88.906 > 2 *3 Br 0.00000000000000 0.50000000000000 0.67137917967142 79.904 > 3 4 Br 0.50000000000000 0.00000000000000 0.32862082032858 79.904 > 4 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.415949529999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.415949529999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.763977860000001 Atomic positions (fractional): *1 Y 0.00000000000000 0.16666666666667 0.06709514490487 88.906 > 1 2 Y 0.33333333333333 0.16666666666667 0.06709514490487 88.906 > 1 3 Y 0.66666666666667 0.16666666666667 0.06709514490487 88.906 > 1 4 Y 0.00000000000000 0.50000000000000 0.06709514490487 88.906 > 1 5 Y 0.33333333333333 0.50000000000000 0.06709514490487 88.906 > 1 6 Y 0.66666666666667 0.50000000000000 0.06709514490487 88.906 > 1 7 Y 0.00000000000000 0.83333333333333 0.06709514490487 88.906 > 1 8 Y 0.33333333333333 0.83333333333333 0.06709514490487 88.906 > 1 9 Y 0.66666666666667 0.83333333333333 0.06709514490487 88.906 > 1 10 Y 0.00000000000000 0.16666666666667 0.56709514490487 88.906 > 1 11 Y 0.33333333333333 0.16666666666667 0.56709514490487 88.906 > 1 12 Y 0.66666666666667 0.16666666666667 0.56709514490487 88.906 > 1 13 Y 0.00000000000000 0.50000000000000 0.56709514490487 88.906 > 1 14 Y 0.33333333333333 0.50000000000000 0.56709514490487 88.906 > 1 15 Y 0.66666666666667 0.50000000000000 0.56709514490487 88.906 > 1 16 Y 0.00000000000000 0.83333333333333 0.56709514490487 88.906 > 1 17 Y 0.33333333333333 0.83333333333333 0.56709514490487 88.906 > 1 18 Y 0.66666666666667 0.83333333333333 0.56709514490487 88.906 > 1 19 Y 0.16666666666667 0.00000000000000 0.43290485509513 88.906 > 2 20 Y 0.50000000000000 0.00000000000000 0.43290485509513 88.906 > 2 21 Y 0.83333333333333 0.00000000000000 0.43290485509513 88.906 > 2 22 Y 0.16666666666667 0.33333333333333 0.43290485509513 88.906 > 2 23 Y 0.50000000000000 0.33333333333333 0.43290485509513 88.906 > 2 24 Y 0.83333333333333 0.33333333333333 0.43290485509513 88.906 > 2 25 Y 0.16666666666667 0.66666666666667 0.43290485509513 88.906 > 2 26 Y 0.50000000000000 0.66666666666667 0.43290485509513 88.906 > 2 27 Y 0.83333333333333 0.66666666666667 0.43290485509513 88.906 > 2 28 Y 0.16666666666667 0.00000000000000 0.93290485509513 88.906 > 2 29 Y 0.50000000000000 0.00000000000000 0.93290485509513 88.906 > 2 30 Y 0.83333333333333 0.00000000000000 0.93290485509513 88.906 > 2 31 Y 0.16666666666667 0.33333333333333 0.93290485509513 88.906 > 2 32 Y 0.50000000000000 0.33333333333333 0.93290485509513 88.906 > 2 33 Y 0.83333333333333 0.33333333333333 0.93290485509513 88.906 > 2 34 Y 0.16666666666667 0.66666666666667 0.93290485509513 88.906 > 2 35 Y 0.50000000000000 0.66666666666667 0.93290485509513 88.906 > 2 36 Y 0.83333333333333 0.66666666666667 0.93290485509513 88.906 > 2 *37 Br 0.00000000000000 0.16666666666667 0.33568958983571 79.904 > 3 38 Br 0.33333333333333 0.16666666666667 0.33568958983571 79.904 > 3 39 Br 0.66666666666667 0.16666666666667 0.33568958983571 79.904 > 3 40 Br 0.00000000000000 0.50000000000000 0.33568958983571 79.904 > 3 41 Br 0.33333333333333 0.50000000000000 0.33568958983571 79.904 > 3 42 Br 0.66666666666667 0.50000000000000 0.33568958983571 79.904 > 3 43 Br 0.00000000000000 0.83333333333333 0.33568958983571 79.904 > 3 44 Br 0.33333333333333 0.83333333333333 0.33568958983571 79.904 > 3 45 Br 0.66666666666667 0.83333333333333 0.33568958983571 79.904 > 3 46 Br 0.00000000000000 0.16666666666667 0.83568958983571 79.904 > 3 47 Br 0.33333333333333 0.16666666666667 0.83568958983571 79.904 > 3 48 Br 0.66666666666667 0.16666666666667 0.83568958983571 79.904 > 3 49 Br 0.00000000000000 0.50000000000000 0.83568958983571 79.904 > 3 50 Br 0.33333333333333 0.50000000000000 0.83568958983571 79.904 > 3 51 Br 0.66666666666667 0.50000000000000 0.83568958983571 79.904 > 3 52 Br 0.00000000000000 0.83333333333333 0.83568958983571 79.904 > 3 53 Br 0.33333333333333 0.83333333333333 0.83568958983571 79.904 > 3 54 Br 0.66666666666667 0.83333333333333 0.83568958983571 79.904 > 3 55 Br 0.16666666666667 0.00000000000000 0.16431041016429 79.904 > 4 56 Br 0.50000000000000 0.00000000000000 0.16431041016429 79.904 > 4 57 Br 0.83333333333333 0.00000000000000 0.16431041016429 79.904 > 4 58 Br 0.16666666666667 0.33333333333333 0.16431041016429 79.904 > 4 59 Br 0.50000000000000 0.33333333333333 0.16431041016429 79.904 > 4 60 Br 0.83333333333333 0.33333333333333 0.16431041016429 79.904 > 4 61 Br 0.16666666666667 0.66666666666667 0.16431041016429 79.904 > 4 62 Br 0.50000000000000 0.66666666666667 0.16431041016429 79.904 > 4 63 Br 0.83333333333333 0.66666666666667 0.16431041016429 79.904 > 4 64 Br 0.16666666666667 0.00000000000000 0.66431041016429 79.904 > 4 65 Br 0.50000000000000 0.00000000000000 0.66431041016429 79.904 > 4 66 Br 0.83333333333333 0.00000000000000 0.66431041016429 79.904 > 4 67 Br 0.16666666666667 0.33333333333333 0.66431041016429 79.904 > 4 68 Br 0.50000000000000 0.33333333333333 0.66431041016429 79.904 > 4 69 Br 0.83333333333333 0.33333333333333 0.66431041016429 79.904 > 4 70 Br 0.16666666666667 0.66666666666667 0.66431041016429 79.904 > 4 71 Br 0.50000000000000 0.66666666666667 0.66431041016429 79.904 > 4 72 Br 0.83333333333333 0.66666666666667 0.66431041016429 79.904 > 4 *73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 5 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 5 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 5 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 5 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 5 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 5 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 5 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 5 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 5 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 5 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 5 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 5 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 5 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 5 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 5 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 5 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 5 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 6 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 6 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 6 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 6 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 6 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 6 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 6 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 6 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 6 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 6 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 6 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 6 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 6 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 6 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 6 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 6 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5150014 0.0000000 0.0000000 0.0000000 4.5150014 0.0000000 0.0000000 0.0000000 3.7779592 -------------------------- Born effective charges -------------------------- 1 Y 4.2473440 0.0000000 0.0000000 0.0000000 4.2473440 0.0000000 0.0000000 0.0000000 2.7921238 2 Y 4.2473440 0.0000000 0.0000000 0.0000000 4.2473440 0.0000000 0.0000000 0.0000000 2.7921238 3 Br -1.4529162 0.0000000 0.0000000 0.0000000 -1.4529162 0.0000000 0.0000000 0.0000000 -0.8570548 4 Br -1.4529162 0.0000000 0.0000000 0.0000000 -1.4529162 0.0000000 0.0000000 0.0000000 -0.8570548 5 O -2.7944279 0.0000000 0.0000000 0.0000000 -2.7944279 0.0000000 0.0000000 0.0000000 -1.9350690 6 O -2.7944279 0.0000000 0.0000000 0.0000000 -2.7944279 0.0000000 0.0000000 0.0000000 -1.9350690 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.139 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.145 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 01:19:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:19:08]------------------------- 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 3.805316509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.805316509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.381988930000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.50000000000000 0.13419028980973 88.906 2 Y 0.50000000000000 0.00000000000000 0.86580971019027 88.906 3 Br 0.00000000000000 0.50000000000000 0.67137917967142 79.904 4 Br 0.50000000000000 0.00000000000000 0.32862082032858 79.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.415949529999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.415949529999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.763977860000001 Atomic positions (fractional): 1 Y 0.00000000000000 0.16666666666667 0.06709514490487 88.906 > 1 2 Y 0.33333333333333 0.16666666666667 0.06709514490487 88.906 > 1 3 Y 0.66666666666667 0.16666666666667 0.06709514490487 88.906 > 1 4 Y 0.00000000000000 0.50000000000000 0.06709514490487 88.906 > 1 5 Y 0.33333333333333 0.50000000000000 0.06709514490487 88.906 > 1 6 Y 0.66666666666667 0.50000000000000 0.06709514490487 88.906 > 1 7 Y 0.00000000000000 0.83333333333333 0.06709514490487 88.906 > 1 8 Y 0.33333333333333 0.83333333333333 0.06709514490487 88.906 > 1 9 Y 0.66666666666667 0.83333333333333 0.06709514490487 88.906 > 1 10 Y 0.00000000000000 0.16666666666667 0.56709514490487 88.906 > 1 11 Y 0.33333333333333 0.16666666666667 0.56709514490487 88.906 > 1 12 Y 0.66666666666667 0.16666666666667 0.56709514490487 88.906 > 1 13 Y 0.00000000000000 0.50000000000000 0.56709514490487 88.906 > 1 14 Y 0.33333333333333 0.50000000000000 0.56709514490487 88.906 > 1 15 Y 0.66666666666667 0.50000000000000 0.56709514490487 88.906 > 1 16 Y 0.00000000000000 0.83333333333333 0.56709514490487 88.906 > 1 17 Y 0.33333333333333 0.83333333333333 0.56709514490487 88.906 > 1 18 Y 0.66666666666667 0.83333333333333 0.56709514490487 88.906 > 1 19 Y 0.16666666666667 0.00000000000000 0.43290485509513 88.906 > 19 20 Y 0.50000000000000 0.00000000000000 0.43290485509513 88.906 > 19 21 Y 0.83333333333333 0.00000000000000 0.43290485509513 88.906 > 19 22 Y 0.16666666666667 0.33333333333333 0.43290485509513 88.906 > 19 23 Y 0.50000000000000 0.33333333333333 0.43290485509513 88.906 > 19 24 Y 0.83333333333333 0.33333333333333 0.43290485509513 88.906 > 19 25 Y 0.16666666666667 0.66666666666667 0.43290485509513 88.906 > 19 26 Y 0.50000000000000 0.66666666666667 0.43290485509513 88.906 > 19 27 Y 0.83333333333333 0.66666666666667 0.43290485509513 88.906 > 19 28 Y 0.16666666666667 0.00000000000000 0.93290485509513 88.906 > 19 29 Y 0.50000000000000 0.00000000000000 0.93290485509513 88.906 > 19 30 Y 0.83333333333333 0.00000000000000 0.93290485509513 88.906 > 19 31 Y 0.16666666666667 0.33333333333333 0.93290485509513 88.906 > 19 32 Y 0.50000000000000 0.33333333333333 0.93290485509513 88.906 > 19 33 Y 0.83333333333333 0.33333333333333 0.93290485509513 88.906 > 19 34 Y 0.16666666666667 0.66666666666667 0.93290485509513 88.906 > 19 35 Y 0.50000000000000 0.66666666666667 0.93290485509513 88.906 > 19 36 Y 0.83333333333333 0.66666666666667 0.93290485509513 88.906 > 19 37 Br 0.00000000000000 0.16666666666667 0.33568958983571 79.904 > 37 38 Br 0.33333333333333 0.16666666666667 0.33568958983571 79.904 > 37 39 Br 0.66666666666667 0.16666666666667 0.33568958983571 79.904 > 37 40 Br 0.00000000000000 0.50000000000000 0.33568958983571 79.904 > 37 41 Br 0.33333333333333 0.50000000000000 0.33568958983571 79.904 > 37 42 Br 0.66666666666667 0.50000000000000 0.33568958983571 79.904 > 37 43 Br 0.00000000000000 0.83333333333333 0.33568958983571 79.904 > 37 44 Br 0.33333333333333 0.83333333333333 0.33568958983571 79.904 > 37 45 Br 0.66666666666667 0.83333333333333 0.33568958983571 79.904 > 37 46 Br 0.00000000000000 0.16666666666667 0.83568958983571 79.904 > 37 47 Br 0.33333333333333 0.16666666666667 0.83568958983571 79.904 > 37 48 Br 0.66666666666667 0.16666666666667 0.83568958983571 79.904 > 37 49 Br 0.00000000000000 0.50000000000000 0.83568958983571 79.904 > 37 50 Br 0.33333333333333 0.50000000000000 0.83568958983571 79.904 > 37 51 Br 0.66666666666667 0.50000000000000 0.83568958983571 79.904 > 37 52 Br 0.00000000000000 0.83333333333333 0.83568958983571 79.904 > 37 53 Br 0.33333333333333 0.83333333333333 0.83568958983571 79.904 > 37 54 Br 0.66666666666667 0.83333333333333 0.83568958983571 79.904 > 37 55 Br 0.16666666666667 0.00000000000000 0.16431041016429 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.16431041016429 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.16431041016429 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.16431041016429 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.16431041016429 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.16431041016429 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.16431041016429 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.16431041016429 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.16431041016429 79.904 > 55 64 Br 0.16666666666667 0.00000000000000 0.66431041016429 79.904 > 55 65 Br 0.50000000000000 0.00000000000000 0.66431041016429 79.904 > 55 66 Br 0.83333333333333 0.00000000000000 0.66431041016429 79.904 > 55 67 Br 0.16666666666667 0.33333333333333 0.66431041016429 79.904 > 55 68 Br 0.50000000000000 0.33333333333333 0.66431041016429 79.904 > 55 69 Br 0.83333333333333 0.33333333333333 0.66431041016429 79.904 > 55 70 Br 0.16666666666667 0.66666666666667 0.66431041016429 79.904 > 55 71 Br 0.50000000000000 0.66666666666667 0.66431041016429 79.904 > 55 72 Br 0.83333333333333 0.66666666666667 0.66431041016429 79.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5150014 0.0000000 0.0000000 0.0000000 4.5150014 0.0000000 0.0000000 0.0000000 3.7779592 -------------------------- Born effective charges -------------------------- 1 Y 4.2473440 0.0000000 0.0000000 0.0000000 4.2473440 0.0000000 0.0000000 0.0000000 2.7921238 2 Y 4.2473440 0.0000000 0.0000000 0.0000000 4.2473440 0.0000000 0.0000000 0.0000000 2.7921238 3 Br -1.4529162 0.0000000 0.0000000 0.0000000 -1.4529162 0.0000000 0.0000000 0.0000000 -0.8570548 4 Br -1.4529162 0.0000000 0.0000000 0.0000000 -1.4529162 0.0000000 0.0000000 0.0000000 -0.8570548 5 O -2.7944279 0.0000000 0.0000000 0.0000000 -2.7944279 0.0000000 0.0000000 0.0000000 -1.9350690 6 O -2.7944279 0.0000000 0.0000000 0.0000000 -2.7944279 0.0000000 0.0000000 0.0000000 -1.9350690 ---------------------------------------------------------------------------- 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 01:19:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:19:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.805316509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.805316509999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.381988930000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.50000000000000 0.13419028980973 88.906 2 Y 0.50000000000000 0.00000000000000 0.86580971019027 88.906 3 Br 0.00000000000000 0.50000000000000 0.67137917967142 79.904 4 Br 0.50000000000000 0.00000000000000 0.32862082032858 79.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.415949529999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.415949529999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.763977860000001 Atomic positions (fractional): 1 Y 0.00000000000000 0.16666666666667 0.06709514490487 88.906 > 1 2 Y 0.33333333333333 0.16666666666667 0.06709514490487 88.906 > 1 3 Y 0.66666666666667 0.16666666666667 0.06709514490487 88.906 > 1 4 Y 0.00000000000000 0.50000000000000 0.06709514490487 88.906 > 1 5 Y 0.33333333333333 0.50000000000000 0.06709514490487 88.906 > 1 6 Y 0.66666666666667 0.50000000000000 0.06709514490487 88.906 > 1 7 Y 0.00000000000000 0.83333333333333 0.06709514490487 88.906 > 1 8 Y 0.33333333333333 0.83333333333333 0.06709514490487 88.906 > 1 9 Y 0.66666666666667 0.83333333333333 0.06709514490487 88.906 > 1 10 Y 0.00000000000000 0.16666666666667 0.56709514490487 88.906 > 1 11 Y 0.33333333333333 0.16666666666667 0.56709514490487 88.906 > 1 12 Y 0.66666666666667 0.16666666666667 0.56709514490487 88.906 > 1 13 Y 0.00000000000000 0.50000000000000 0.56709514490487 88.906 > 1 14 Y 0.33333333333333 0.50000000000000 0.56709514490487 88.906 > 1 15 Y 0.66666666666667 0.50000000000000 0.56709514490487 88.906 > 1 16 Y 0.00000000000000 0.83333333333333 0.56709514490487 88.906 > 1 17 Y 0.33333333333333 0.83333333333333 0.56709514490487 88.906 > 1 18 Y 0.66666666666667 0.83333333333333 0.56709514490487 88.906 > 1 19 Y 0.16666666666667 0.00000000000000 0.43290485509513 88.906 > 19 20 Y 0.50000000000000 0.00000000000000 0.43290485509513 88.906 > 19 21 Y 0.83333333333333 0.00000000000000 0.43290485509513 88.906 > 19 22 Y 0.16666666666667 0.33333333333333 0.43290485509513 88.906 > 19 23 Y 0.50000000000000 0.33333333333333 0.43290485509513 88.906 > 19 24 Y 0.83333333333333 0.33333333333333 0.43290485509513 88.906 > 19 25 Y 0.16666666666667 0.66666666666667 0.43290485509513 88.906 > 19 26 Y 0.50000000000000 0.66666666666667 0.43290485509513 88.906 > 19 27 Y 0.83333333333333 0.66666666666667 0.43290485509513 88.906 > 19 28 Y 0.16666666666667 0.00000000000000 0.93290485509513 88.906 > 19 29 Y 0.50000000000000 0.00000000000000 0.93290485509513 88.906 > 19 30 Y 0.83333333333333 0.00000000000000 0.93290485509513 88.906 > 19 31 Y 0.16666666666667 0.33333333333333 0.93290485509513 88.906 > 19 32 Y 0.50000000000000 0.33333333333333 0.93290485509513 88.906 > 19 33 Y 0.83333333333333 0.33333333333333 0.93290485509513 88.906 > 19 34 Y 0.16666666666667 0.66666666666667 0.93290485509513 88.906 > 19 35 Y 0.50000000000000 0.66666666666667 0.93290485509513 88.906 > 19 36 Y 0.83333333333333 0.66666666666667 0.93290485509513 88.906 > 19 37 Br 0.00000000000000 0.16666666666667 0.33568958983571 79.904 > 37 38 Br 0.33333333333333 0.16666666666667 0.33568958983571 79.904 > 37 39 Br 0.66666666666667 0.16666666666667 0.33568958983571 79.904 > 37 40 Br 0.00000000000000 0.50000000000000 0.33568958983571 79.904 > 37 41 Br 0.33333333333333 0.50000000000000 0.33568958983571 79.904 > 37 42 Br 0.66666666666667 0.50000000000000 0.33568958983571 79.904 > 37 43 Br 0.00000000000000 0.83333333333333 0.33568958983571 79.904 > 37 44 Br 0.33333333333333 0.83333333333333 0.33568958983571 79.904 > 37 45 Br 0.66666666666667 0.83333333333333 0.33568958983571 79.904 > 37 46 Br 0.00000000000000 0.16666666666667 0.83568958983571 79.904 > 37 47 Br 0.33333333333333 0.16666666666667 0.83568958983571 79.904 > 37 48 Br 0.66666666666667 0.16666666666667 0.83568958983571 79.904 > 37 49 Br 0.00000000000000 0.50000000000000 0.83568958983571 79.904 > 37 50 Br 0.33333333333333 0.50000000000000 0.83568958983571 79.904 > 37 51 Br 0.66666666666667 0.50000000000000 0.83568958983571 79.904 > 37 52 Br 0.00000000000000 0.83333333333333 0.83568958983571 79.904 > 37 53 Br 0.33333333333333 0.83333333333333 0.83568958983571 79.904 > 37 54 Br 0.66666666666667 0.83333333333333 0.83568958983571 79.904 > 37 55 Br 0.16666666666667 0.00000000000000 0.16431041016429 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.16431041016429 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.16431041016429 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.16431041016429 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.16431041016429 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.16431041016429 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.16431041016429 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.16431041016429 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.16431041016429 79.904 > 55 64 Br 0.16666666666667 0.00000000000000 0.66431041016429 79.904 > 55 65 Br 0.50000000000000 0.00000000000000 0.66431041016429 79.904 > 55 66 Br 0.83333333333333 0.00000000000000 0.66431041016429 79.904 > 55 67 Br 0.16666666666667 0.33333333333333 0.66431041016429 79.904 > 55 68 Br 0.50000000000000 0.33333333333333 0.66431041016429 79.904 > 55 69 Br 0.83333333333333 0.33333333333333 0.66431041016429 79.904 > 55 70 Br 0.16666666666667 0.66666666666667 0.66431041016429 79.904 > 55 71 Br 0.50000000000000 0.66666666666667 0.66431041016429 79.904 > 55 72 Br 0.83333333333333 0.66666666666667 0.66431041016429 79.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5150014 0.0000000 0.0000000 0.0000000 4.5150014 0.0000000 0.0000000 0.0000000 3.7779592 -------------------------- Born effective charges -------------------------- 1 Y 4.2473440 0.0000000 0.0000000 0.0000000 4.2473440 0.0000000 0.0000000 0.0000000 2.7921238 2 Y 4.2473440 0.0000000 0.0000000 0.0000000 4.2473440 0.0000000 0.0000000 0.0000000 2.7921238 3 Br -1.4529162 0.0000000 0.0000000 0.0000000 -1.4529162 0.0000000 0.0000000 0.0000000 -0.8570548 4 Br -1.4529162 0.0000000 0.0000000 0.0000000 -1.4529162 0.0000000 0.0000000 0.0000000 -0.8570548 5 O -2.7944279 0.0000000 0.0000000 0.0000000 -2.7944279 0.0000000 0.0000000 0.0000000 -1.9350690 6 O -2.7944279 0.0000000 0.0000000 0.0000000 -2.7944279 0.0000000 0.0000000 0.0000000 -1.9350690 ---------------------------------------------------------------------------- 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 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.84, Number of G-points: 307, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.046 ( -0.000 0.000 -0.000) 0.000 2.046 ( 0.000 0.000 -0.000) 0.000 2.277 ( -0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 -0.000 0.000) 0.000 4.721 ( 0.000 0.000 0.000) 0.000 4.721 ( 0.000 0.000 0.000) 0.000 7.572 ( 0.000 0.000 0.000) 0.000 11.200 ( 0.000 -0.000 0.000) 0.000 11.626 ( -0.000 0.000 0.000) 0.000 11.626 ( 0.000 0.000 -0.000) 0.000 15.899 ( 0.000 -0.000 0.000) 0.000 16.243 ( -0.000 0.000 0.000) 0.000 16.243 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 18.309 0.000 0.000) 18.309 0.627 ( 28.789 0.000 0.000) 28.789 1.049 ( 49.357 0.000 0.000) 49.357 2.034 ( -1.160 0.000 0.000) 1.160 2.147 ( 9.400 0.000 0.000) 9.400 2.332 ( 5.598 0.000 0.000) 5.598 3.186 ( -5.584 0.000 0.000) 5.584 3.705 ( 14.051 0.000 0.000) 14.051 4.040 ( -6.888 0.000 0.000) 6.888 4.706 ( -1.469 0.000 0.000) 1.469 5.009 ( 25.012 0.000 0.000) 25.012 7.492 ( -7.515 0.000 0.000) 7.515 11.201 ( 0.187 0.000 0.000) 0.187 11.706 ( 7.895 0.000 0.000) 7.895 15.567 ( -25.377 0.000 0.000) 25.377 15.725 ( 5.392 0.000 0.000) 5.392 16.190 ( -5.231 0.000 0.000) 5.231 16.414 ( 9.775 0.000 0.000) 9.775 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 25.927 0.000 0.000) 25.927 1.122 ( 19.433 0.000 0.000) 19.433 1.944 ( 38.092 0.000 0.000) 38.092 2.000 ( -2.167 0.000 0.000) 2.167 2.392 ( 14.021 0.000 0.000) 14.021 2.518 ( 13.123 0.000 0.000) 13.123 3.097 ( -2.946 0.000 0.000) 2.946 3.898 ( -7.055 0.000 0.000) 7.055 4.046 ( 19.038 0.000 0.000) 19.038 4.661 ( -2.953 0.000 0.000) 2.953 5.623 ( 33.913 0.000 0.000) 33.913 7.297 ( -10.662 0.000 0.000) 10.662 11.212 ( 1.092 0.000 0.000) 1.092 11.941 ( 15.225 0.000 0.000) 15.225 14.971 ( -32.794 0.000 0.000) 32.794 15.855 ( 6.727 0.000 0.000) 6.727 16.032 ( -10.359 0.000 0.000) 10.359 16.561 ( 4.536 0.000 0.000) 4.536 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 29.698 0.000 0.000) 29.698 1.411 ( 9.818 0.000 0.000) 9.818 1.948 ( -2.894 0.000 0.000) 2.894 2.557 ( 22.229 0.000 0.000) 22.229 2.682 ( 14.026 0.000 0.000) 14.026 2.850 ( 18.789 0.000 0.000) 18.789 3.075 ( 1.127 0.000 0.000) 1.127 3.757 ( -6.781 0.000 0.000) 6.781 4.424 ( 16.190 0.000 0.000) 16.190 4.586 ( -4.494 0.000 0.000) 4.494 6.318 ( 33.540 0.000 0.000) 33.540 7.117 ( -5.563 0.000 0.000) 5.563 11.254 ( 3.235 0.000 0.000) 3.235 12.314 ( 21.365 0.000 0.000) 21.365 14.270 ( -35.835 0.000 0.000) 35.835 15.773 ( -15.263 0.000 0.000) 15.263 15.973 ( 4.594 0.000 0.000) 4.594 16.599 ( -0.614 0.000 0.000) 0.614 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 4.914 0.000 0.000) 4.914 1.885 ( -3.271 0.000 0.000) 3.271 1.925 ( 30.541 0.000 0.000) 30.541 2.849 ( 7.733 0.000 0.000) 7.733 2.939 ( 11.016 0.000 0.000) 11.016 3.155 ( 6.372 0.000 0.000) 6.372 3.240 ( 19.105 0.000 0.000) 19.105 3.632 ( -5.221 0.000 0.000) 5.221 4.479 ( -6.182 0.000 0.000) 6.182 4.604 ( -0.009 0.000 0.000) 0.009 6.940 ( 27.216 0.000 0.000) 27.216 7.130 ( 7.244 0.000 0.000) 7.244 11.353 ( 6.918 0.000 0.000) 6.918 12.793 ( 25.734 0.000 0.000) 25.734 13.548 ( -35.035 0.000 0.000) 35.035 15.418 ( -19.777 0.000 0.000) 19.777 16.041 ( 2.356 0.000 0.000) 2.356 16.542 ( -4.793 0.000 0.000) 4.793 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 3.235 0.000 0.000) 3.235 1.818 ( -3.304 0.000 0.000) 3.304 2.518 ( 26.958 0.000 0.000) 26.958 2.943 ( 2.889 0.000 0.000) 2.889 3.120 ( 7.043 0.000 0.000) 7.043 3.279 ( 4.866 0.000 0.000) 4.866 3.565 ( -0.643 0.000 0.000) 0.643 3.603 ( 16.546 0.000 0.000) 16.546 4.334 ( -8.146 0.000 0.000) 8.146 4.428 ( -16.028 0.000 0.000) 16.028 7.361 ( 13.398 0.000 0.000) 13.398 7.392 ( 17.088 0.000 0.000) 17.088 11.544 ( 12.186 0.000 0.000) 12.186 12.874 ( -31.210 0.000 0.000) 31.210 13.340 ( 28.000 0.000 0.000) 28.000 14.978 ( -23.665 0.000 0.000) 23.665 16.084 ( 2.416 0.000 0.000) 2.416 16.418 ( -7.126 0.000 0.000) 7.126 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 2.933 0.000 0.000) 2.933 1.753 ( -3.108 0.000 0.000) 3.108 2.918 ( 9.965 0.000 0.000) 9.965 2.982 ( 0.662 0.000 0.000) 0.662 3.258 ( 6.966 0.000 0.000) 6.966 3.332 ( -0.021 0.000 0.000) 0.021 3.657 ( 11.624 0.000 0.000) 11.624 3.905 ( 13.392 0.000 0.000) 13.392 4.027 ( -21.748 0.000 0.000) 21.748 4.146 ( -10.527 0.000 0.000) 10.527 7.585 ( 7.232 0.000 0.000) 7.232 7.615 ( 4.720 0.000 0.000) 4.720 11.854 ( 18.648 0.000 0.000) 18.648 12.300 ( -25.380 0.000 0.000) 25.380 13.911 ( 28.189 0.000 0.000) 28.189 14.468 ( -26.604 0.000 0.000) 26.604 16.153 ( 4.628 0.000 0.000) 4.628 16.272 ( -6.890 0.000 0.000) 6.890 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 12.996 12.996 0.000) 18.379 0.893 ( 21.592 21.592 0.000) 30.536 1.396 ( 28.399 28.399 0.000) 40.162 2.132 ( 4.048 4.048 0.000) 5.725 2.139 ( 4.342 4.342 0.000) 6.141 2.301 ( 1.400 1.400 0.000) 1.980 3.200 ( -1.497 -1.497 0.000) 2.117 3.889 ( 15.230 15.230 0.000) 21.539 3.962 ( -5.884 -5.884 0.000) 8.322 4.964 ( 11.540 11.540 0.000) 16.319 5.004 ( 10.650 10.650 0.000) 15.061 7.424 ( -6.397 -6.397 0.000) 9.046 11.188 ( -0.471 -0.471 0.000) 0.666 11.568 ( -2.924 -2.924 0.000) 4.135 15.360 ( -19.589 -19.589 0.000) 27.703 15.930 ( 12.027 12.027 0.000) 17.009 16.017 ( -11.211 -11.211 0.000) 15.855 16.585 ( 10.282 10.282 0.000) 14.541 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 23.805 6.509 0.000) 24.679 1.319 ( 17.693 17.343 0.000) 24.776 2.012 ( 30.283 6.860 0.000) 31.050 2.105 ( -1.821 9.763 0.000) 9.932 2.383 ( 14.095 -0.893 0.000) 14.123 2.429 ( 11.062 -4.645 0.000) 11.998 3.156 ( -1.782 2.866 0.000) 3.374 3.839 ( -6.068 -4.503 0.000) 7.556 4.236 ( 17.939 16.263 0.000) 24.213 4.918 ( -4.281 22.973 0.000) 23.368 5.591 ( 33.680 -3.059 0.000) 33.819 7.261 ( -8.709 -3.283 0.000) 9.307 11.197 ( 1.126 -1.446 0.000) 1.832 11.659 ( 10.761 -19.641 0.000) 22.395 14.837 ( -30.709 -13.285 0.000) 33.459 15.771 ( -13.583 -19.875 0.000) 24.073 16.133 ( 8.326 21.077 0.000) 22.662 16.754 ( 6.163 13.439 0.000) 14.785 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 27.407 2.568 0.000) 27.527 1.573 ( 8.053 14.753 0.000) 16.808 2.069 ( -1.402 10.913 0.000) 11.002 2.549 ( 20.408 -0.743 0.000) 20.421 2.674 ( 14.116 -0.715 0.000) 14.134 2.732 ( 19.098 -6.500 0.000) 20.173 3.153 ( 1.942 3.996 0.000) 4.443 3.719 ( -5.788 -2.991 0.000) 6.515 4.560 ( 12.356 11.705 0.000) 17.020 4.811 ( -6.191 20.398 0.000) 21.317 6.283 ( 33.548 -3.190 0.000) 33.700 7.124 ( -3.396 0.961 0.000) 3.529 11.235 ( 2.881 -1.762 0.000) 3.377 11.968 ( 19.095 -28.279 0.000) 34.123 14.166 ( -34.765 -10.286 0.000) 36.255 15.455 ( -17.782 -25.550 0.000) 31.129 16.270 ( 5.263 24.406 0.000) 24.968 16.830 ( 1.360 17.110 0.000) 17.164 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 3.684 12.082 0.000) 12.631 1.810 ( 14.168 -1.107 0.000) 14.212 2.121 ( 12.496 13.014 0.000) 18.042 2.816 ( 7.953 -2.798 0.000) 8.431 2.933 ( 11.138 -0.492 0.000) 11.149 3.125 ( 14.021 -1.271 0.000) 14.078 3.275 ( 13.025 1.853 0.000) 13.156 3.613 ( -4.359 -1.471 0.000) 4.600 4.667 ( -2.665 5.587 0.000) 6.190 4.668 ( -7.934 17.384 0.000) 19.109 6.907 ( 27.410 -2.984 0.000) 27.572 7.167 ( 7.793 3.784 0.000) 8.663 11.325 ( 6.373 -2.721 0.000) 6.930 12.409 ( 24.144 -32.725 0.000) 40.667 13.462 ( -34.277 -8.492 0.000) 35.313 15.053 ( -21.941 -29.985 0.000) 37.155 16.352 ( 3.080 26.070 0.000) 26.252 16.813 ( -2.871 20.773 0.000) 20.970 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 2.401 10.273 0.000) 10.550 1.875 ( -1.433 5.324 0.000) 5.513 2.568 ( 24.148 4.979 0.000) 24.656 2.925 ( 3.628 -1.495 0.000) 3.924 3.117 ( 7.293 -0.144 0.000) 7.295 3.281 ( 4.598 0.221 0.000) 4.603 3.562 ( 0.035 -0.096 0.000) 0.102 3.625 ( 17.405 1.905 0.000) 17.509 4.469 ( -15.569 4.024 0.000) 16.081 4.491 ( -9.662 14.419 0.000) 17.357 7.366 ( 17.510 -2.403 0.000) 17.674 7.390 ( 12.309 2.900 0.000) 12.646 11.504 ( 11.632 -3.857 0.000) 12.255 12.802 ( -30.595 -7.143 0.000) 31.417 12.928 ( 26.829 -35.362 0.000) 44.388 14.574 ( -25.247 -33.556 0.000) 41.993 16.410 ( 3.089 27.200 0.000) 27.375 16.724 ( -5.621 24.045 0.000) 24.693 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 2.222 8.902 0.000) 9.175 1.834 ( -2.279 7.523 0.000) 7.861 2.923 ( 8.563 0.669 0.000) 8.589 2.974 ( 1.036 -0.589 0.000) 1.191 3.260 ( 6.789 0.142 0.000) 6.790 3.330 ( -0.068 -0.150 0.000) 0.165 3.661 ( 11.150 0.796 0.000) 11.178 3.887 ( 2.000 -0.618 0.000) 2.093 4.148 ( -8.195 10.302 0.000) 13.164 4.279 ( -11.036 12.183 0.000) 16.438 7.590 ( 6.081 0.573 0.000) 6.108 7.601 ( 5.478 -1.282 0.000) 5.626 11.804 ( 18.122 -4.945 0.000) 18.785 12.239 ( -24.839 -6.003 0.000) 25.555 13.482 ( 27.769 -36.516 0.000) 45.876 14.041 ( -27.241 -35.893 0.000) 45.060 16.488 ( 4.773 27.486 0.000) 27.897 16.601 ( -6.165 26.433 0.000) 27.142 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 17.365 17.365 0.000) 24.558 1.709 ( 17.818 17.818 0.000) 25.199 2.215 ( 13.131 13.131 0.000) 18.570 2.346 ( 6.195 6.195 0.000) 8.761 2.372 ( 6.998 6.998 0.000) 9.897 2.434 ( 6.158 6.158 0.000) 8.708 3.183 ( 0.523 0.523 0.000) 0.739 3.746 ( -4.565 -4.565 0.000) 6.455 4.581 ( 15.479 15.479 0.000) 21.890 5.411 ( 8.320 8.320 0.000) 11.766 5.586 ( 18.193 18.193 0.000) 25.728 7.189 ( -3.059 -3.059 0.000) 4.326 11.170 ( -0.427 -0.427 0.000) 0.604 11.387 ( -5.996 -5.996 0.000) 8.480 14.442 ( -25.127 -25.127 0.000) 35.534 15.339 ( -22.181 -22.181 0.000) 31.369 16.522 ( 15.913 15.913 0.000) 22.504 17.003 ( 10.450 10.450 0.000) 14.779 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 22.293 10.661 0.000) 24.711 1.935 ( 5.111 18.874 0.000) 19.554 2.342 ( 0.232 15.082 0.000) 15.083 2.532 ( 14.926 -0.346 0.000) 14.930 2.659 ( 14.461 -0.499 0.000) 14.469 2.694 ( 20.133 3.673 0.000) 20.466 3.203 ( 1.896 1.372 0.000) 2.340 3.657 ( -4.111 -2.883 0.000) 5.021 4.802 ( 5.522 10.118 0.000) 11.527 5.306 ( -8.974 25.186 0.000) 26.737 6.215 ( 33.125 -1.989 0.000) 33.184 7.172 ( 2.090 4.118 0.000) 4.618 11.190 ( 1.871 -2.416 0.000) 3.056 11.410 ( 8.247 -23.141 0.000) 24.567 13.860 ( -31.431 -19.755 0.000) 37.124 14.874 ( -24.051 -30.573 0.000) 38.899 16.772 ( 9.183 22.629 0.000) 24.421 17.167 ( 5.729 15.156 0.000) 16.203 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 15.097 6.181 0.000) 16.314 1.988 ( 1.255 16.535 0.000) 16.582 2.414 ( 8.905 15.224 0.000) 17.637 2.764 ( 8.704 -1.857 0.000) 8.900 2.926 ( 11.578 0.075 0.000) 11.579 3.136 ( 17.008 2.794 0.000) 17.236 3.297 ( 11.071 0.616 0.000) 11.088 3.587 ( -2.595 -0.951 0.000) 2.764 4.791 ( -6.315 5.664 0.000) 8.483 5.099 ( -11.324 22.826 0.000) 25.481 6.839 ( 27.742 -2.952 0.000) 27.899 7.283 ( 8.537 7.567 0.000) 11.408 11.249 ( 4.576 -4.601 0.000) 6.489 11.690 ( 18.321 -34.603 0.000) 39.154 13.210 ( -32.035 -16.170 0.000) 35.885 14.361 ( -26.762 -36.762 0.000) 45.471 16.912 ( 5.212 26.628 0.000) 27.133 17.236 ( 1.228 19.663 0.000) 19.701 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 0.694 14.657 0.000) 14.674 2.019 ( 2.376 8.671 0.000) 8.990 2.710 ( 16.884 8.316 0.000) 18.821 2.898 ( 4.863 -0.935 0.000) 4.952 3.121 ( 7.935 0.766 0.000) 7.972 3.289 ( 3.623 0.479 0.000) 3.655 3.573 ( 2.069 1.534 0.000) 2.576 3.672 ( 18.910 2.866 0.000) 19.126 4.581 ( -12.924 6.685 0.000) 14.551 4.853 ( -12.896 19.603 0.000) 23.464 7.311 ( 18.520 -2.498 0.000) 18.688 7.477 ( 9.412 5.635 0.000) 10.970 11.393 ( 9.899 -7.082 0.000) 12.172 12.121 ( 23.835 -40.946 0.000) 47.378 12.590 ( -28.809 -13.586 0.000) 31.852 13.797 ( -28.760 -41.152 0.000) 50.205 17.000 ( 3.886 28.533 0.000) 28.797 17.224 ( -2.155 23.677 0.000) 23.775 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 0.681 13.080 0.000) 13.098 2.031 ( -0.372 11.329 0.000) 11.335 2.947 ( 5.209 1.659 0.000) 5.467 2.967 ( 1.862 -0.023 0.000) 1.862 3.265 ( 5.876 0.363 0.000) 5.887 3.326 ( -0.229 -0.300 0.000) 0.378 3.705 ( 11.128 3.956 0.000) 11.810 3.900 ( -1.167 2.151 0.000) 2.447 4.398 ( 0.512 13.571 0.000) 13.581 4.585 ( -13.163 16.648 0.000) 21.223 7.575 ( 7.417 -0.921 0.000) 7.474 7.614 ( 3.106 1.952 0.000) 3.668 11.658 ( 16.525 -9.295 0.000) 18.960 12.061 ( -23.238 -11.393 0.000) 25.881 12.639 ( 27.225 -43.804 0.000) 51.575 13.210 ( -28.978 -43.687 0.000) 52.424 17.079 ( 4.009 28.555 0.000) 28.835 17.160 ( -3.841 26.809 0.000) 27.083 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 15.943 15.943 0.000) 22.547 2.230 ( 8.160 8.160 0.000) 11.540 2.585 ( 6.498 6.498 0.000) 9.189 2.607 ( 6.458 6.458 0.000) 9.132 2.706 ( 9.631 9.631 0.000) 13.620 2.895 ( 16.198 16.198 0.000) 22.908 3.228 ( 1.456 1.456 0.000) 2.059 3.606 ( -2.100 -2.100 0.000) 2.969 4.922 ( 1.439 1.439 0.000) 2.035 5.621 ( 1.788 1.788 0.000) 2.528 6.356 ( 19.011 19.011 0.000) 26.885 7.292 ( 7.560 7.560 0.000) 10.691 11.095 ( -7.474 -7.474 0.000) 10.570 11.154 ( -1.091 -1.091 0.000) 1.543 13.385 ( -26.527 -26.527 0.000) 37.515 14.245 ( -31.444 -31.444 0.000) 44.468 17.148 ( 14.609 14.609 0.000) 20.660 17.426 ( 10.326 10.326 0.000) 14.603 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 12.733 10.879 0.000) 16.748 2.298 ( 0.599 12.961 0.000) 12.975 2.697 ( 6.084 11.346 0.000) 12.874 2.750 ( 8.240 0.699 0.000) 8.269 2.960 ( 12.057 4.277 0.000) 12.793 3.238 ( 6.176 5.185 0.000) 8.064 3.335 ( 18.937 5.993 0.000) 19.863 3.582 ( 0.216 0.839 0.000) 0.866 4.870 ( -5.928 1.934 0.000) 6.236 5.485 ( -11.668 12.778 0.000) 17.304 6.843 ( 25.166 5.086 0.000) 25.674 7.459 ( 8.413 9.284 0.000) 12.529 11.076 ( 4.406 -19.661 0.000) 20.149 11.178 ( 4.401 -7.320 0.000) 8.541 12.820 ( -28.524 -22.006 0.000) 36.027 13.605 ( -31.878 -37.428 0.000) 49.163 17.377 ( 8.523 19.001 0.000) 20.825 17.584 ( 5.394 14.540 0.000) 15.508 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 4.701 10.312 0.000) 11.333 2.296 ( -0.390 13.378 0.000) 13.383 2.865 ( 8.891 6.183 0.000) 10.829 2.891 ( 5.586 0.328 0.000) 5.595 3.158 ( 7.445 2.894 0.000) 7.987 3.298 ( 2.052 0.399 0.000) 2.090 3.642 ( 6.320 5.762 0.000) 8.552 3.763 ( 19.022 6.807 0.000) 20.203 4.717 ( -7.821 6.239 0.000) 10.005 5.210 ( -14.935 14.135 0.000) 20.563 7.295 ( 18.664 1.681 0.000) 18.739 7.610 ( 5.935 7.159 0.000) 9.299 11.209 ( 8.365 -13.411 0.000) 15.806 11.383 ( 15.940 -27.966 0.000) 32.190 12.263 ( -26.023 -18.489 0.000) 31.922 12.960 ( -31.689 -40.858 0.000) 51.707 17.511 ( 5.144 21.520 0.000) 22.126 17.649 ( 1.302 18.123 0.000) 18.170 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 1.359 11.689 0.000) 11.768 2.286 ( -0.603 12.766 0.000) 12.780 2.975 ( 2.594 0.813 0.000) 2.719 2.984 ( 2.296 1.857 0.000) 2.953 3.272 ( 4.005 0.230 0.000) 4.012 3.318 ( -0.482 -0.528 0.000) 0.715 3.832 ( 11.170 8.702 0.000) 14.159 3.985 ( 0.096 6.507 0.000) 6.508 4.662 ( 5.455 11.785 0.000) 12.986 4.900 ( -15.133 13.456 0.000) 20.250 7.579 ( 9.307 1.741 0.000) 9.468 7.673 ( -0.276 3.895 0.000) 3.904 11.434 ( 14.195 -12.958 0.000) 19.220 11.787 ( -20.696 -15.449 0.000) 25.826 11.794 ( 24.123 -38.236 0.000) 45.210 12.339 ( -29.337 -41.466 0.000) 50.795 17.595 ( 3.318 22.042 0.000) 22.290 17.645 ( -1.521 20.770 0.000) 20.825 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 9.937 9.937 0.000) 14.053 2.479 ( 4.849 4.849 0.000) 6.857 2.804 ( 4.732 4.732 0.000) 6.692 2.851 ( 5.445 5.445 0.000) 7.701 3.102 ( 7.750 7.750 0.000) 10.961 3.283 ( 1.070 1.070 0.000) 1.513 3.598 ( 17.337 17.337 0.000) 24.518 3.641 ( 5.643 5.643 0.000) 7.980 4.870 ( -1.766 -1.766 0.000) 2.497 5.564 ( -4.173 -4.173 0.000) 5.901 7.066 ( 15.596 15.596 0.000) 22.056 7.635 ( 7.588 7.588 0.000) 10.732 10.787 ( -7.057 -7.057 0.000) 9.980 11.098 ( -2.058 -2.058 0.000) 2.911 12.343 ( -24.456 -24.456 0.000) 34.586 12.863 ( -35.715 -35.715 0.000) 50.509 17.685 ( 11.793 11.793 0.000) 16.678 17.821 ( 9.017 9.017 0.000) 12.752 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 5.188 9.108 0.000) 10.482 2.523 ( 0.409 8.587 0.000) 8.597 2.915 ( 5.359 2.175 0.000) 5.784 2.960 ( 5.030 3.862 0.000) 6.342 3.215 ( 3.540 2.072 0.000) 4.102 3.303 ( 0.738 0.028 0.000) 0.738 3.819 ( 11.263 11.492 0.000) 16.091 3.959 ( 16.453 12.302 0.000) 20.544 4.819 ( -2.243 3.656 0.000) 4.289 5.381 ( -12.524 2.493 0.000) 12.770 7.395 ( 15.400 8.021 0.000) 17.363 7.750 ( 3.510 6.226 0.000) 7.148 10.791 ( 7.114 -18.824 0.000) 20.123 11.102 ( 2.840 -7.889 0.000) 8.385 11.862 ( -22.531 -20.584 0.000) 30.517 12.170 ( -32.536 -36.817 0.000) 49.134 17.868 ( 6.698 13.993 0.000) 15.514 17.953 ( 4.137 11.917 0.000) 12.615 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 2.154 9.468 0.000) 9.710 2.516 ( -0.903 9.553 0.000) 9.596 3.001 ( 2.965 1.925 0.000) 3.535 3.025 ( 0.944 2.369 0.000) 2.550 3.271 ( 2.331 -0.382 0.000) 2.362 3.304 ( -0.779 -0.790 0.000) 1.109 4.051 ( 10.384 12.592 0.000) 16.322 4.164 ( 1.626 10.990 0.000) 11.110 4.854 ( 7.612 6.953 0.000) 10.310 5.099 ( -14.481 5.878 0.000) 15.628 7.650 ( 9.305 5.021 0.000) 10.573 7.765 ( -2.260 4.905 0.000) 5.401 11.053 ( 18.081 -25.744 0.000) 31.459 11.229 ( 10.217 -15.349 0.000) 18.438 11.448 ( -18.872 -18.455 0.000) 26.395 11.573 ( -25.207 -32.822 0.000) 41.384 17.965 ( 3.095 14.687 0.000) 15.010 17.995 ( 0.207 13.904 0.000) 13.905 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 5.339 5.339 0.000) 7.551 2.637 ( 2.956 2.956 0.000) 4.180 2.981 ( 3.991 3.991 0.000) 5.644 3.037 ( 3.609 3.609 0.000) 5.104 3.239 ( 0.655 0.655 0.000) 0.926 3.300 ( -0.340 -0.340 0.000) 0.480 4.078 ( 13.307 13.307 0.000) 18.819 4.230 ( 13.209 13.209 0.000) 18.681 4.868 ( 1.711 1.711 0.000) 2.420 5.328 ( -6.895 -6.895 0.000) 9.751 7.588 ( 10.027 10.027 0.000) 14.180 7.845 ( 2.855 2.855 0.000) 4.037 10.558 ( -4.024 -4.024 0.000) 5.691 10.986 ( -3.294 -3.294 0.000) 4.658 11.459 ( -18.500 -18.500 0.000) 26.163 11.487 ( -30.380 -30.380 0.000) 42.964 18.087 ( 7.883 7.883 0.000) 11.148 18.135 ( 6.270 6.270 0.000) 8.867 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.638 ( 2.207 5.386 0.000) 5.821 2.661 ( -0.138 4.773 0.000) 4.775 3.055 ( 2.906 3.261 0.000) 4.368 3.083 ( 0.452 3.239 0.000) 3.270 3.257 ( 1.331 -0.879 0.000) 1.596 3.285 ( -1.155 -1.084 0.000) 1.584 4.320 ( 9.582 13.332 0.000) 16.418 4.409 ( 2.322 12.497 0.000) 12.711 4.940 ( 6.956 1.699 0.000) 7.161 5.138 ( -10.966 -1.719 0.000) 11.100 7.765 ( 6.945 5.877 0.000) 9.098 7.856 ( -1.923 3.639 0.000) 4.116 10.624 ( 10.242 -15.050 0.000) 18.204 10.954 ( -21.861 -24.063 0.000) 32.510 10.987 ( 3.760 -9.331 0.000) 10.060 11.146 ( -11.994 -14.571 0.000) 18.873 18.195 ( 3.029 8.244 0.000) 8.783 18.212 ( 1.418 7.674 0.000) 7.804 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 1.795 1.795 0.000) 2.539 2.717 ( 0.984 0.984 0.000) 1.391 3.119 ( 2.571 2.571 0.000) 3.637 3.136 ( 1.264 1.264 0.000) 1.788 3.243 ( -0.089 -0.089 0.000) 0.126 3.260 ( -1.351 -1.351 0.000) 1.911 4.557 ( 8.959 8.959 0.000) 12.670 4.611 ( 5.059 5.059 0.000) 7.155 4.955 ( 1.661 1.661 0.000) 2.349 5.050 ( -6.150 -6.150 0.000) 8.697 7.865 ( 3.545 3.545 0.000) 5.013 7.898 ( 0.316 0.316 0.000) 0.448 10.462 ( -0.936 -0.936 0.000) 1.324 10.581 ( -12.445 -12.445 0.000) 17.600 10.868 ( -1.941 -1.941 0.000) 2.745 10.921 ( -7.218 -7.218 0.000) 10.207 18.306 ( 2.796 2.796 0.000) 3.954 18.311 ( 2.263 2.263 0.000) 3.200 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 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| 0.293 ( 0.000 0.000 13.838) 13.838 0.293 ( 0.000 0.000 13.838) 13.838 0.314 ( 0.000 0.000 14.601) 14.601 1.964 ( -0.000 0.000 -6.545) 6.545 1.964 ( 0.000 0.000 -6.545) 6.545 2.332 ( 0.000 0.000 3.942) 3.942 2.332 ( -0.000 -0.000 3.942) 3.942 3.476 ( 0.000 0.000 -5.043) 5.043 4.669 ( 0.000 0.000 2.111) 2.111 4.720 ( 0.000 0.000 -0.052) 0.052 4.720 ( -0.000 -0.000 -0.052) 0.052 7.577 ( 0.000 0.000 0.524) 0.524 11.200 ( 0.000 0.000 -0.022) 0.022 11.627 ( 0.000 -0.000 0.107) 0.107 11.627 ( -0.000 0.000 0.107) 0.107 16.243 ( 0.000 0.000 -0.012) 0.012 16.243 ( 0.000 0.000 -0.012) 0.012 17.668 ( -0.000 0.000 0.154) 0.154 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 9.918 0.000 5.960) 11.571 0.699 ( 26.449 0.000 6.465) 27.227 1.095 ( 47.033 0.000 4.218) 47.222 1.961 ( -0.352 0.000 -6.169) 6.179 2.119 ( 10.631 0.000 -3.261) 11.120 2.375 ( 4.598 0.000 3.339) 5.682 2.907 ( 21.964 0.000 -18.830) 28.931 3.455 ( 3.619 0.000 -8.791) 9.507 4.284 ( -13.709 0.000 8.765) 16.271 4.705 ( -1.458 0.000 -0.042) 1.458 5.118 ( 25.225 0.000 7.323) 26.266 7.474 ( -7.813 0.000 -1.087) 7.888 11.201 ( 0.229 0.000 -0.052) 0.235 11.707 ( 7.879 0.000 0.092) 7.880 13.649 ( 96.659 0.000 -74.068) 121.775 16.121 ( -15.432 0.000 1.698) 15.525 16.190 ( -5.234 0.000 -0.014) 5.234 17.048 ( -34.287 0.000 22.147) 40.818 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 23.481 0.000 -2.942) 23.665 1.171 ( 18.840 0.000 4.653) 19.406 1.947 ( -1.146 0.000 -4.949) 5.080 1.965 ( 37.371 0.000 1.873) 37.418 2.382 ( 14.636 0.000 -1.012) 14.671 2.539 ( 12.061 0.000 1.745) 12.186 3.060 ( 0.314 0.000 -3.300) 3.314 3.697 ( 13.977 0.000 -13.750) 19.607 4.121 ( -1.683 0.000 3.493) 3.877 4.661 ( -2.935 0.000 -0.014) 2.936 5.727 ( 33.425 0.000 8.465) 34.480 7.286 ( -10.021 0.000 -1.006) 10.071 11.213 ( 1.137 0.000 0.039) 1.138 11.942 ( 15.199 0.000 0.052) 15.199 14.733 ( 11.520 0.000 -21.099) 24.039 15.694 ( -12.577 0.000 -8.377) 15.112 16.032 ( -10.364 0.000 -0.022) 10.364 16.699 ( -5.767 0.000 8.099) 9.942 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 28.738 0.000 -5.773) 29.312 1.448 ( 9.167 0.000 3.579) 9.841 1.914 ( -2.099 0.000 -3.372) 3.972 2.571 ( 22.409 0.000 0.855) 22.426 2.681 ( 14.304 0.000 0.251) 14.306 2.855 ( 18.362 0.000 0.482) 18.369 3.068 ( 1.554 0.000 -0.629) 1.676 3.774 ( -4.280 0.000 1.611) 4.573 4.305 ( 15.246 0.000 -10.405) 18.458 4.586 ( -4.479 0.000 0.017) 4.479 6.409 ( 32.780 0.000 7.795) 33.694 7.117 ( -5.109 0.000 0.050) 5.109 11.255 ( 3.224 0.000 0.080) 3.225 12.314 ( 21.339 0.000 0.003) 21.339 14.331 ( -35.373 0.000 6.028) 35.883 15.773 ( -15.270 0.000 -0.034) 15.270 15.796 ( 11.203 0.000 -15.663) 19.257 16.628 ( -3.057 0.000 1.898) 3.598 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 4.301 0.000 2.315) 4.885 1.846 ( 29.774 0.000 -7.018) 30.590 1.864 ( -2.716 0.000 -2.075) 3.418 2.886 ( 9.554 0.000 1.949) 9.751 2.933 ( 10.052 0.000 0.694) 10.076 3.151 ( 6.916 0.000 -0.462) 6.932 3.241 ( 19.006 0.000 0.062) 19.006 3.658 ( -5.942 0.000 2.544) 6.464 4.479 ( -6.176 0.000 0.037) 6.176 4.506 ( 1.962 0.000 -8.875) 9.090 7.012 ( 26.018 0.000 6.352) 26.782 7.134 ( 7.362 0.000 0.426) 7.374 11.353 ( 6.840 0.000 -0.002) 6.840 12.793 ( 25.714 0.000 -0.040) 25.714 13.586 ( -36.543 0.000 3.534) 36.714 15.417 ( -19.785 0.000 -0.049) 19.785 15.971 ( 6.076 0.000 -6.330) 8.774 16.545 ( -5.300 0.000 0.179) 5.303 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 2.750 0.000 1.231) 3.013 1.807 ( -2.890 0.000 -1.123) 3.100 2.422 ( 26.104 0.000 -7.857) 27.260 2.999 ( 2.704 0.000 3.378) 4.327 3.100 ( 7.016 0.000 -0.623) 7.044 3.308 ( 7.164 0.000 2.151) 7.480 3.564 ( -2.436 0.000 -0.038) 2.436 3.603 ( 16.537 0.000 -0.019) 16.537 4.335 ( -8.152 0.000 0.038) 8.152 4.370 ( -14.132 0.000 -5.214) 15.063 7.362 ( 13.698 0.000 0.436) 13.705 7.448 ( 15.906 0.000 4.565) 16.548 11.542 ( 12.097 0.000 -0.168) 12.099 12.887 ( -32.093 0.000 1.212) 32.116 13.339 ( 27.990 0.000 -0.069) 27.990 14.977 ( -23.673 0.000 -0.065) 23.673 16.065 ( 3.918 0.000 -1.780) 4.304 16.417 ( -7.087 0.000 -0.046) 7.087 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 2.540 0.000 0.375) 2.568 1.750 ( -2.743 0.000 -0.361) 2.767 2.837 ( 13.630 0.000 -5.817) 14.820 2.996 ( -3.393 0.000 -0.341) 3.410 3.251 ( 7.834 0.000 0.001) 7.834 3.365 ( -2.426 0.000 2.211) 3.283 3.648 ( 12.393 0.000 -0.683) 12.412 3.905 ( 13.406 0.000 -0.009) 13.406 4.004 ( -20.161 0.000 -1.995) 20.260 4.147 ( -10.542 0.000 0.019) 10.542 7.597 ( 8.058 0.000 1.203) 8.147 7.647 ( 3.613 0.000 2.787) 4.563 11.852 ( 18.684 0.000 -0.240) 18.686 12.301 ( -25.732 0.000 0.090) 25.732 13.910 ( 28.187 0.000 -0.080) 28.188 14.467 ( -26.609 0.000 -0.077) 26.609 16.152 ( 5.037 0.000 -0.148) 5.039 16.273 ( -6.847 0.000 0.109) 6.847 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 8.639 8.639 0.597) 12.232 0.939 ( 20.567 20.567 4.276) 29.399 1.430 ( 27.357 27.357 3.116) 38.813 2.042 ( 3.730 3.730 -6.931) 8.710 2.127 ( 5.328 5.328 -1.425) 7.668 2.357 ( 1.475 1.475 3.760) 4.300 3.103 ( 7.053 7.053 -9.023) 13.450 3.543 ( 11.554 11.554 -15.527) 22.540 4.156 ( -6.800 -6.800 5.728) 11.193 4.967 ( 11.684 11.684 0.291) 16.527 5.137 ( 10.873 10.873 9.617) 18.136 7.407 ( -6.134 -6.134 -1.215) 8.760 11.186 ( -0.573 -0.573 -0.284) 0.859 11.574 ( -2.717 -2.717 0.596) 3.888 14.435 ( 46.637 46.637 -53.974) 85.224 16.016 ( -11.241 -11.241 -0.079) 15.898 16.041 ( -13.416 -13.416 2.392) 19.123 16.888 ( -7.736 -7.736 15.048) 18.605 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 22.247 4.794 -5.088) 23.319 1.359 ( 17.672 16.606 3.727) 24.535 2.019 ( 23.994 6.300 -0.091) 24.807 2.059 ( 4.943 9.568 -3.757) 11.406 2.364 ( 14.825 -1.264 -0.660) 14.894 2.468 ( 9.656 -3.046 2.480) 10.424 3.132 ( -0.672 3.252 -2.114) 3.937 3.783 ( 4.922 4.065 -5.986) 8.751 4.143 ( 9.093 7.343 -5.895) 13.090 4.954 ( -4.648 25.308 2.481) 25.851 5.683 ( 33.231 -4.285 7.669) 34.373 7.253 ( -8.163 -2.920 -0.647) 8.694 11.195 ( 1.266 -1.680 -0.202) 2.113 11.664 ( 10.532 -19.096 0.429) 21.812 14.820 ( -13.977 -1.815 -1.680) 14.195 15.750 ( -10.327 -12.698 -4.124) 16.879 15.895 ( 3.462 10.687 -15.394) 19.057 16.838 ( 0.615 10.270 4.903) 11.397 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 26.845 1.826 -6.696) 27.728 1.609 ( 7.856 14.507 3.365) 16.838 2.033 ( -0.871 10.755 -3.388) 11.310 2.566 ( 21.595 -0.318 0.797) 21.612 2.671 ( 14.610 -1.089 0.528) 14.660 2.740 ( 17.527 -5.943 0.571) 18.515 3.140 ( 2.202 3.479 -1.149) 4.275 3.746 ( -4.994 -2.444 2.703) 6.182 4.424 ( 13.290 11.368 -11.285) 20.813 4.840 ( -6.472 22.241 1.787) 23.233 6.364 ( 32.869 -4.251 6.940) 33.861 7.126 ( -3.077 1.086 0.195) 3.268 11.235 ( 2.928 -1.838 0.004) 3.457 11.969 ( 18.990 -28.046 0.097) 33.871 14.232 ( -35.884 -10.274 6.367) 37.865 15.454 ( -17.682 -25.461 -0.103) 30.999 16.115 ( 11.368 26.169 -13.860) 31.720 16.850 ( -0.195 16.552 1.284) 16.603 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 6.592 8.199 -0.706) 10.544 1.779 ( 14.185 2.422 -1.954) 14.523 2.068 ( 9.005 12.875 -4.524) 16.350 2.858 ( 9.091 -2.438 2.765) 9.810 2.929 ( 10.603 -0.170 0.458) 10.615 3.119 ( 14.300 -1.416 -0.664) 14.385 3.271 ( 13.604 1.510 -0.351) 13.692 3.638 ( -5.178 -1.567 2.394) 5.916 4.560 ( -0.922 6.868 -7.774) 10.414 4.695 ( -8.017 17.684 0.555) 19.425 6.971 ( 26.392 -3.816 5.631) 27.255 7.172 ( 7.858 3.799 0.443) 8.739 11.325 ( 6.317 -2.722 -0.007) 6.878 12.409 ( 24.129 -32.625 -0.006) 40.578 13.497 ( -35.731 -8.782 3.262) 36.939 15.052 ( -21.953 -30.011 -0.096) 37.183 16.290 ( 6.259 26.732 -5.606) 28.021 16.816 ( -3.218 20.746 0.164) 20.995 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 2.170 9.876 0.845) 10.147 1.867 ( -0.966 5.749 -0.693) 5.871 2.471 ( 23.238 4.864 -7.815) 24.994 2.980 ( 3.356 -1.578 3.179) 4.885 3.103 ( 7.236 0.389 -0.256) 7.251 3.309 ( 6.843 0.075 2.071) 7.150 3.560 ( -1.580 -0.166 -0.145) 1.595 3.624 ( 17.366 1.810 -0.091) 17.460 4.410 ( -13.029 4.969 -4.610) 14.686 4.503 ( -10.642 14.405 0.364) 17.913 7.385 ( 13.705 1.420 1.074) 13.820 7.422 ( 15.373 -1.421 3.473) 15.825 11.503 ( 11.556 -3.829 -0.141) 12.175 12.813 ( -30.920 -7.470 1.057) 31.827 12.929 ( 26.365 -35.047 0.074) 43.856 14.573 ( -25.222 -33.568 -0.087) 41.987 16.391 ( 4.389 27.279 -1.699) 27.681 16.724 ( -5.615 24.069 -0.012) 24.715 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 1.968 8.923 0.390) 9.146 1.833 ( -2.009 7.791 -0.090) 8.047 2.845 ( 12.330 0.927 -5.549) 13.552 2.988 ( -2.860 -0.584 -0.352) 2.940 3.254 ( 7.488 0.310 0.038) 7.495 3.360 ( -2.237 -0.393 2.077) 3.077 3.653 ( 11.789 0.847 -0.625) 11.836 3.880 ( 1.174 -0.852 -0.603) 1.571 4.133 ( -5.845 10.704 -1.223) 12.257 4.281 ( -11.250 12.325 0.145) 16.688 7.601 ( 6.899 0.409 1.169) 7.009 7.631 ( 4.420 -1.442 2.517) 5.287 11.802 ( 18.159 -4.902 -0.199) 18.810 12.240 ( -25.157 -5.988 0.103) 25.860 13.483 ( 27.757 -36.443 0.021) 45.810 14.041 ( -27.206 -35.860 -0.025) 45.012 16.485 ( 5.156 27.398 -0.260) 27.880 16.601 ( -6.177 26.380 0.039) 27.094 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 16.711 16.711 -7.473) 24.787 1.738 ( 17.673 17.673 2.884) 25.159 2.208 ( 11.921 11.921 -0.606) 16.869 2.262 ( 7.441 7.441 -6.330) 12.280 2.410 ( 8.617 8.617 3.349) 12.639 2.478 ( 4.968 4.968 2.469) 7.447 3.161 ( 0.462 0.462 -2.021) 2.124 3.771 ( -3.368 -3.368 2.474) 5.367 4.426 ( 16.165 16.165 -12.543) 26.075 5.536 ( 7.633 7.633 9.700) 14.512 5.593 ( 18.203 18.203 0.639) 25.751 7.189 ( -2.733 -2.733 0.012) 3.864 11.164 ( -0.456 -0.456 -0.561) 0.855 11.400 ( -5.912 -5.912 1.216) 8.449 14.521 ( -25.040 -25.040 7.678) 36.235 15.337 ( -22.191 -22.191 -0.170) 31.384 16.311 ( 21.297 21.297 -18.346) 35.266 17.036 ( 8.708 8.708 2.027) 12.480 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 22.573 10.532 -7.610) 26.045 1.963 ( 5.109 18.365 2.655) 19.246 2.297 ( 0.860 14.171 -3.628) 14.654 2.562 ( 16.757 0.012 0.964) 16.785 2.663 ( 15.349 2.431 1.475) 15.610 2.706 ( 17.138 2.256 1.046) 17.317 3.181 ( 2.079 1.061 -1.984) 3.064 3.690 ( -4.260 -2.866 3.073) 5.984 4.681 ( 7.650 11.685 -9.881) 17.109 5.368 ( -10.537 26.852 4.549) 29.202 6.260 ( 33.195 -4.493 4.077) 33.745 7.176 ( 2.179 4.178 0.404) 4.729 11.188 ( 2.146 -2.575 -0.218) 3.359 11.418 ( 7.830 -22.792 0.744) 24.111 13.915 ( -33.060 -20.729 5.137) 39.358 14.873 ( -24.032 -30.608 -0.127) 38.915 16.663 ( 13.338 25.193 -9.721) 30.118 17.177 ( 5.054 14.783 0.666) 15.637 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 16.813 6.737 -5.647) 18.973 2.019 ( 1.650 15.920 2.639) 16.222 2.353 ( 6.761 14.597 -4.816) 16.792 2.810 ( 9.273 -1.841 2.790) 9.857 2.936 ( 11.225 1.247 1.670) 11.417 3.129 ( 17.169 2.860 -0.686) 17.419 3.288 ( 12.133 0.450 -0.920) 12.176 3.609 ( -3.534 -1.162 2.068) 4.256 4.713 ( -4.252 7.191 -6.392) 10.519 5.134 ( -12.518 23.306 2.565) 26.579 6.879 ( 27.288 -4.385 3.626) 27.875 7.288 ( 8.557 7.569 0.454) 11.433 11.250 ( 4.564 -4.551 0.019) 6.445 11.692 ( 18.208 -34.504 0.251) 39.015 13.237 ( -33.149 -16.677 2.440) 37.188 14.360 ( -26.759 -36.758 -0.122) 45.466 16.866 ( 7.348 27.459 -4.184) 28.731 17.238 ( 1.046 19.645 0.156) 19.673 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 3.391 10.959 -1.573) 11.579 2.044 ( 0.579 12.501 1.846) 12.650 2.610 ( 16.087 8.287 -7.346) 19.530 2.950 ( 4.457 -1.133 2.500) 5.235 3.121 ( 7.518 1.485 0.666) 7.692 3.313 ( 5.480 0.406 2.005) 5.850 3.570 ( 0.955 1.492 -0.298) 1.796 3.668 ( 18.752 2.768 -0.327) 18.958 4.542 ( -11.247 7.625 -3.386) 14.004 4.868 ( -13.631 19.831 1.177) 24.093 7.341 ( 17.967 -3.246 2.715) 18.458 7.484 ( 9.603 5.573 0.623) 11.120 11.392 ( 9.846 -7.026 -0.061) 12.096 12.122 ( 23.805 -40.888 0.143) 47.313 12.600 ( -29.379 -13.739 0.890) 32.445 13.796 ( -28.720 -41.141 -0.087) 50.174 16.984 ( 4.818 28.668 -1.500) 29.109 17.224 ( -2.192 23.688 0.027) 23.790 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 1.177 12.627 0.166) 12.683 2.040 ( -0.732 12.266 0.876) 12.319 2.877 ( 9.017 2.230 -4.682) 10.402 2.980 ( -1.626 -0.010 -0.416) 1.679 3.263 ( 6.323 0.520 0.150) 6.346 3.350 ( -1.826 -0.651 1.756) 2.616 3.699 ( 11.303 3.970 -0.587) 11.994 3.890 ( -1.357 2.063 -0.861) 2.615 4.391 ( 1.816 13.898 -0.588) 14.028 4.590 ( -13.500 16.798 0.417) 21.555 7.594 ( 6.980 -1.213 1.786) 7.306 7.627 ( 3.416 1.726 1.108) 3.985 11.657 ( 16.563 -9.227 -0.091) 18.960 12.063 ( -23.472 -11.361 0.146) 26.077 12.640 ( 27.182 -43.788 0.108) 51.539 13.211 ( -28.918 -43.681 0.012) 52.386 17.075 ( 4.346 28.491 -0.403) 28.824 17.160 ( -3.926 26.760 -0.054) 27.046 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 16.679 16.679 -7.048) 24.618 2.249 ( 8.091 8.091 1.772) 11.579 2.552 ( 6.590 6.590 -1.988) 9.530 2.590 ( 6.794 6.794 -1.631) 9.746 2.780 ( 9.350 9.350 5.641) 14.376 2.889 ( 16.225 16.225 -0.529) 22.952 3.204 ( 1.685 1.685 -2.146) 3.207 3.635 ( -2.514 -2.514 2.641) 4.429 4.838 ( 3.357 3.357 -6.945) 8.413 5.700 ( 0.450 0.450 6.515) 6.546 6.359 ( 18.880 18.880 0.363) 26.703 7.297 ( 7.560 7.560 0.437) 10.700 11.101 ( -6.980 -6.980 0.487) 9.883 11.155 ( -1.655 -1.655 0.134) 2.345 13.419 ( -27.550 -27.550 3.088) 39.083 14.244 ( -31.416 -31.416 -0.131) 44.430 17.086 ( 16.582 16.582 -5.535) 24.095 17.430 ( 10.134 10.134 0.312) 14.335 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 14.567 11.736 -4.724) 19.294 2.322 ( 0.875 12.794 2.304) 13.029 2.621 ( 4.798 10.978 -4.614) 12.838 2.789 ( 9.069 -0.105 1.071) 9.133 2.998 ( 10.440 5.222 3.621) 12.222 3.233 ( 6.843 5.291 -0.621) 8.672 3.330 ( 19.775 6.602 -0.492) 20.854 3.598 ( -0.755 0.327 1.412) 1.634 4.822 ( -4.453 3.200 -4.148) 6.876 5.528 ( -13.237 12.873 3.594) 18.811 6.855 ( 25.423 3.885 1.044) 25.740 7.464 ( 8.483 9.334 0.495) 12.623 11.082 ( 4.162 -19.831 0.566) 20.272 11.176 ( 4.504 -7.161 -0.171) 8.462 12.837 ( -29.163 -22.451 1.515) 36.835 13.604 ( -31.861 -37.396 -0.085) 49.128 17.346 ( 9.660 19.709 -2.744) 22.119 17.585 ( 5.308 14.512 0.139) 15.453 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 6.135 10.946 -1.351) 12.621 2.321 ( -0.598 13.321 2.279) 13.528 2.771 ( 9.060 6.893 -5.734) 12.747 2.937 ( 5.220 -0.113 1.169) 5.351 3.165 ( 6.206 2.608 0.782) 6.777 3.323 ( 2.956 0.447 2.091) 3.648 3.638 ( 5.887 5.793 -0.335) 8.266 3.760 ( 18.765 6.887 -0.335) 19.991 4.694 ( -6.673 6.942 -1.975) 9.830 5.229 ( -15.765 14.224 1.616) 21.295 7.308 ( 18.638 0.897 1.203) 18.699 7.617 ( 6.040 7.208 0.662) 9.427 11.210 ( 8.224 -13.355 0.058) 15.684 11.384 ( 16.000 -28.018 0.125) 32.265 12.270 ( -26.348 -18.597 0.646) 32.257 12.960 ( -31.669 -40.841 -0.057) 51.681 17.497 ( 5.713 21.667 -1.232) 22.441 17.650 ( 1.230 18.104 0.024) 18.145 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( 2.107 12.194 0.547) 12.386 2.304 ( -1.098 12.945 1.596) 13.089 2.927 ( 5.600 2.545 -3.317) 6.989 2.988 ( -0.307 0.739 -0.647) 1.029 3.271 ( 4.444 0.195 0.101) 4.450 3.334 ( -1.568 -0.875 1.298) 2.216 3.825 ( 10.991 8.683 -0.608) 14.021 3.975 ( -0.033 6.565 -0.888) 6.625 4.660 ( 6.223 11.995 -0.117) 13.514 4.908 ( -15.497 13.533 0.649) 20.585 7.591 ( 9.205 1.345 1.068) 9.364 7.683 ( -0.164 3.791 0.864) 3.892 11.434 ( 14.249 -12.943 0.012) 19.249 11.789 ( -15.829 -17.877 0.156) 23.878 11.796 ( 19.044 -35.767 0.156) 40.522 12.339 ( -29.291 -41.476 0.005) 50.776 17.590 ( 3.587 22.004 -0.495) 22.300 17.643 ( -1.649 20.716 -0.147) 20.783 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 11.355 11.355 -2.648) 16.275 2.504 ( 5.074 5.074 2.472) 7.590 2.782 ( 4.969 4.969 -1.833) 7.263 2.831 ( 5.314 5.314 -1.991) 7.775 3.124 ( 5.810 5.810 1.833) 8.419 3.295 ( 2.351 2.351 1.024) 3.479 3.599 ( 17.380 17.380 0.034) 24.579 3.644 ( 5.092 5.092 0.298) 7.207 4.843 ( -0.875 -0.875 -2.336) 2.644 5.598 ( -5.011 -5.011 2.968) 7.684 7.065 ( 15.535 15.535 -0.047) 21.970 7.642 ( 7.675 7.675 0.635) 10.873 10.789 ( -7.235 -7.235 0.232) 10.234 11.099 ( -1.974 -1.974 0.044) 2.792 12.353 ( -24.719 -24.719 0.853) 34.968 12.863 ( -35.704 -35.704 -0.038) 50.493 17.666 ( 12.265 12.265 -1.666) 17.425 17.822 ( 8.965 8.965 0.081) 12.678 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 6.333 9.938 -0.074) 11.784 2.550 ( 0.325 8.828 2.650) 9.223 2.882 ( 5.398 4.372 -2.904) 7.529 2.952 ( 5.171 1.901 -0.995) 5.598 3.210 ( 3.136 1.621 -0.225) 3.537 3.326 ( 0.463 -0.179 1.931) 1.993 3.815 ( 11.086 11.445 -0.329) 15.937 3.957 ( 16.188 12.349 -0.167) 20.361 4.808 ( -1.533 4.117 -0.977) 4.501 5.399 ( -13.195 2.260 1.543) 13.475 7.397 ( 15.581 7.713 0.161) 17.386 7.758 ( 3.532 6.255 0.747) 7.222 10.790 ( 6.984 -18.942 -0.067) 20.188 11.105 ( 2.923 -7.817 0.198) 8.348 11.867 ( -22.670 -20.633 0.500) 30.658 12.170 ( -32.544 -36.827 -0.044) 49.146 17.857 ( 6.989 14.118 -0.981) 15.784 17.952 ( 4.045 11.860 -0.045) 12.531 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 2.696 10.003 1.472) 10.464 2.540 ( -1.189 9.918 2.231) 10.235 2.979 ( 3.607 2.606 -2.113) 4.926 3.012 ( 0.551 1.796 -1.261) 2.262 3.269 ( 2.791 -0.390 -0.056) 2.819 3.315 ( -1.531 -1.068 0.837) 2.046 4.044 ( 10.217 12.587 -0.641) 16.225 4.156 ( 1.447 11.086 -0.726) 11.204 4.856 ( 8.079 7.073 0.167) 10.739 5.107 ( -14.777 5.851 0.708) 15.909 7.655 ( 9.457 4.793 0.478) 10.613 7.773 ( -2.338 4.820 0.695) 5.402 11.051 ( 18.064 -25.807 -0.216) 31.501 11.233 ( 10.268 -15.298 0.334) 18.428 11.450 ( -19.193 -18.681 0.160) 26.784 11.574 ( -24.978 -32.596 0.078) 41.066 17.959 ( 3.285 14.667 -0.549) 15.041 17.992 ( 0.072 13.843 -0.252) 13.846 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 6.039 6.039 1.491) 8.670 2.668 ( 3.024 3.024 3.049) 5.252 2.963 ( 4.032 4.032 -1.660) 5.938 3.014 ( 3.604 3.604 -2.251) 5.572 3.233 ( 0.915 0.915 -0.377) 1.347 3.316 ( -0.876 -0.876 1.258) 1.766 4.073 ( 13.210 13.210 -0.486) 18.688 4.227 ( 13.049 13.049 -0.257) 18.456 4.865 ( 2.090 2.090 -0.258) 2.967 5.340 ( -7.192 -7.192 1.026) 10.223 7.588 ( 10.093 10.093 -0.015) 14.274 7.853 ( 2.800 2.800 0.729) 4.027 10.555 ( -4.095 -4.095 -0.253) 5.797 10.990 ( -3.239 -3.239 0.317) 4.591 11.464 ( -18.520 -18.520 0.450) 26.195 11.486 ( -30.426 -30.426 -0.105) 43.028 18.078 ( 7.993 7.993 -0.768) 11.329 18.133 ( 6.179 6.179 -0.181) 8.741 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( 2.536 5.798 2.470) 6.793 2.692 ( -0.286 5.017 2.919) 5.811 3.038 ( 2.860 3.260 -1.739) 4.672 3.063 ( 0.645 3.044 -1.982) 3.689 3.257 ( 1.588 -0.702 0.037) 1.737 3.291 ( -1.545 -1.268 0.491) 2.058 4.313 ( 9.509 13.326 -0.649) 16.384 4.402 ( 2.178 12.479 -0.638) 12.684 4.944 ( 7.207 1.826 0.374) 7.444 5.145 ( -11.102 -1.765 0.635) 11.259 7.768 ( 7.118 5.831 0.236) 9.205 7.862 ( -2.067 3.556 0.542) 4.149 10.620 ( 10.257 -15.087 -0.304) 18.246 10.951 ( -21.926 -24.094 -0.220) 32.578 10.991 ( 3.790 -9.304 0.396) 10.054 11.151 ( -12.004 -14.567 0.431) 18.881 18.189 ( 3.138 8.245 -0.568) 8.840 18.208 ( 1.310 7.612 -0.366) 7.733 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 1.942 1.942 3.015) 4.079 2.749 ( 0.989 0.989 3.151) 3.448 3.100 ( 2.401 2.401 -1.944) 3.913 3.114 ( 1.273 1.273 -2.221) 2.859 3.247 ( 0.053 0.053 0.385) 0.392 3.264 ( -1.328 -1.328 0.373) 1.915 4.549 ( 8.867 8.867 -0.729) 12.561 4.602 ( 4.959 4.959 -0.815) 7.061 4.962 ( 1.802 1.802 0.676) 2.636 5.057 ( -6.088 -6.088 0.643) 8.634 7.868 ( 3.598 3.598 0.255) 5.094 7.903 ( 0.234 0.234 0.387) 0.509 10.458 ( -0.928 -0.928 -0.332) 1.354 10.577 ( -12.481 -12.481 -0.287) 17.653 10.872 ( -1.932 -1.932 0.429) 2.765 10.926 ( -7.217 -7.217 0.436) 10.216 18.300 ( 2.822 2.822 -0.543) 4.028 18.306 ( 2.213 2.213 -0.471) 3.165 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.000 0.000 9.114) 9.114 0.528 ( 0.000 0.000 9.114) 9.114 0.555 ( 0.000 0.000 9.004) 9.004 1.834 ( -0.000 0.000 -5.666) 5.666 1.834 ( -0.000 0.000 -5.666) 5.666 2.399 ( 0.000 0.000 2.487) 2.487 2.399 ( 0.000 0.000 2.487) 2.487 3.366 ( 0.000 0.000 -4.955) 4.955 4.712 ( 0.000 0.000 1.826) 1.826 4.719 ( -0.000 -0.000 -0.053) 0.053 4.719 ( -0.000 0.000 -0.053) 0.053 7.589 ( 0.000 0.000 0.521) 0.521 11.199 ( 0.000 0.000 -0.022) 0.022 11.629 ( -0.000 -0.000 0.107) 0.107 11.629 ( -0.000 0.000 0.107) 0.107 16.243 ( 0.000 0.000 -0.012) 0.012 16.243 ( -0.000 0.000 -0.012) 0.012 17.672 ( 0.000 0.000 0.154) 0.154 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -1.343 0.000 5.957) 6.107 0.842 ( 23.513 0.000 6.675) 24.442 1.186 ( 43.495 0.000 4.066) 43.685 1.832 ( -0.177 0.000 -5.872) 5.875 2.021 ( 14.831 0.000 -5.411) 15.787 2.434 ( 3.767 0.000 2.255) 4.391 2.675 ( 20.955 0.000 -5.281) 21.610 3.327 ( -1.426 0.000 -4.692) 4.904 4.382 ( -12.767 0.000 2.466) 13.003 4.705 ( -1.435 0.000 -0.042) 1.436 5.225 ( 29.591 0.000 3.316) 29.776 7.462 ( -9.478 0.000 -0.177) 9.480 11.199 ( 0.281 0.000 -0.092) 0.296 11.709 ( 7.847 0.000 0.092) 7.848 12.790 ( 87.195 0.000 -20.923) 89.671 16.135 ( -13.198 0.000 0.298) 13.202 16.190 ( -5.239 0.000 -0.014) 5.239 17.270 ( -31.047 0.000 4.618) 31.388 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 17.657 0.000 -3.004) 17.911 1.286 ( 18.221 0.000 6.140) 19.228 1.828 ( -0.216 0.000 -6.192) 6.195 2.006 ( 35.289 0.000 1.847) 35.337 2.356 ( 17.410 0.000 -1.403) 17.466 2.573 ( 10.597 0.000 1.424) 10.692 2.990 ( 6.905 0.000 -3.099) 7.568 3.464 ( 17.440 0.000 -8.454) 19.381 4.169 ( -8.775 0.000 1.541) 8.910 4.661 ( -2.901 0.000 -0.014) 2.901 5.883 ( 34.289 0.000 6.020) 34.813 7.266 ( -9.357 0.000 -0.825) 9.393 11.213 ( 1.236 0.000 -0.011) 1.236 11.943 ( 15.148 0.000 0.052) 15.149 14.333 ( 56.701 0.000 -15.360) 58.744 15.601 ( -35.975 0.000 -2.068) 36.034 16.032 ( -10.375 0.000 -0.022) 10.375 16.804 ( -12.420 0.000 2.789) 12.729 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 27.191 0.000 -6.094) 27.865 1.544 ( 7.749 0.000 5.752) 9.651 1.822 ( -0.441 0.000 -5.536) 5.553 2.572 ( 20.737 0.000 -0.606) 20.746 2.703 ( 16.730 0.000 1.688) 16.815 2.865 ( 17.577 0.000 0.457) 17.583 3.055 ( 2.275 0.000 -0.539) 2.338 3.813 ( 5.950 0.000 2.166) 6.332 4.089 ( 7.212 0.000 -9.600) 12.007 4.587 ( -4.449 0.000 0.017) 4.449 6.563 ( 31.961 0.000 6.375) 32.591 7.117 ( -4.165 0.000 -0.076) 4.166 11.256 ( 3.215 0.000 0.044) 3.216 12.314 ( 21.286 0.000 0.003) 21.286 14.498 ( -37.831 0.000 9.967) 39.122 15.445 ( 23.408 0.000 -17.293) 29.103 15.772 ( -15.285 0.000 -0.034) 15.285 16.652 ( -5.172 0.000 0.562) 5.202 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 2.647 0.000 3.880) 4.697 1.697 ( 29.241 0.000 -6.608) 29.978 1.806 ( -1.175 0.000 -3.643) 3.828 2.876 ( 10.378 0.000 -1.281) 10.457 3.001 ( 10.998 0.000 4.236) 11.785 3.133 ( 6.859 0.000 -1.377) 6.995 3.242 ( 18.811 0.000 0.062) 18.811 3.724 ( -7.926 0.000 3.674) 8.736 4.310 ( 6.007 0.000 -9.260) 11.038 4.480 ( -6.163 0.000 0.037) 6.163 7.139 ( 16.155 0.000 3.546) 16.539 7.146 ( 15.745 0.000 2.378) 15.923 11.353 ( 6.694 0.000 -0.021) 6.694 12.792 ( 25.674 0.000 -0.040) 25.674 13.668 ( -40.242 0.000 4.042) 40.444 15.416 ( -19.802 0.000 -0.049) 19.802 15.832 ( 13.445 0.000 -6.378) 14.881 16.546 ( -5.783 0.000 -0.098) 5.784 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 1.450 0.000 1.992) 2.464 1.776 ( -1.728 0.000 -1.886) 2.558 2.270 ( 26.567 0.000 -6.274) 27.297 3.009 ( 2.634 0.000 -1.193) 2.891 3.141 ( 5.281 0.000 3.236) 6.194 3.340 ( 11.276 0.000 0.798) 11.304 3.569 ( -6.634 0.000 0.564) 6.658 3.602 ( 16.519 0.000 -0.019) 16.519 4.257 ( -10.260 0.000 -5.156) 11.482 4.336 ( -8.163 0.000 0.038) 8.163 7.374 ( 13.927 0.000 0.657) 13.943 7.541 ( 14.231 0.000 4.027) 14.790 11.538 ( 11.929 0.000 -0.174) 11.930 12.915 ( -33.975 0.000 1.298) 34.000 13.338 ( 27.968 0.000 -0.069) 27.968 14.975 ( -23.689 0.000 -0.065) 23.689 16.026 ( 6.905 0.000 -1.776) 7.130 16.416 ( -6.928 0.000 -0.087) 6.929 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 1.512 0.000 0.594) 1.625 1.740 ( -1.769 0.000 -0.580) 1.862 2.729 ( 17.763 0.000 -4.366) 18.292 2.971 ( -6.551 0.000 -1.490) 6.718 3.261 ( 6.640 0.000 0.700) 6.677 3.395 ( -6.031 0.000 0.713) 6.073 3.637 ( 13.861 0.000 -0.339) 13.865 3.905 ( 13.433 0.000 -0.009) 13.433 3.963 ( -16.995 0.000 -1.798) 17.090 4.147 ( -10.570 0.000 0.019) 10.570 7.625 ( 9.265 0.000 1.317) 9.358 7.705 ( 1.916 0.000 2.560) 3.198 11.846 ( 18.764 0.000 -0.237) 18.765 12.303 ( -26.458 0.000 0.106) 26.458 13.908 ( 28.184 0.000 -0.080) 28.184 14.465 ( -26.618 0.000 -0.077) 26.618 16.148 ( 5.850 0.000 -0.148) 5.852 16.275 ( -6.750 0.000 0.104) 6.751 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -0.484 -0.484 1.752) 1.881 1.039 ( 18.855 18.855 4.861) 27.105 1.499 ( 25.021 25.021 3.147) 35.525 1.905 ( 3.504 3.504 -5.997) 7.779 2.081 ( 8.773 8.773 -2.688) 12.695 2.418 ( 1.117 1.117 2.109) 2.635 2.931 ( 16.457 16.457 -6.229) 24.093 3.340 ( 4.445 4.445 -6.028) 8.709 4.221 ( -9.083 -9.083 1.657) 12.951 4.974 ( 11.974 11.974 0.297) 16.937 5.289 ( 13.056 13.056 5.081) 19.151 7.389 ( -6.405 -6.405 -0.571) 9.076 11.179 ( -0.809 -0.809 -0.348) 1.196 11.588 ( -2.274 -2.274 0.654) 3.281 13.676 ( 64.421 64.421 -22.598) 93.866 16.014 ( -11.302 -11.302 -0.079) 15.984 16.066 ( -15.371 -15.371 0.636) 21.748 17.064 ( -13.841 -13.841 4.252) 20.030 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 18.677 0.811 -5.519) 19.493 1.452 ( 18.033 15.099 5.021) 24.050 1.934 ( 0.742 9.146 -5.822) 10.867 2.044 ( 27.148 4.566 0.308) 27.531 2.364 ( 16.842 1.721 0.400) 16.934 2.508 ( 8.143 -2.823 1.399) 8.732 3.088 ( 1.412 3.925 -1.924) 4.594 3.637 ( 20.324 16.097 -6.816) 26.808 4.075 ( -4.680 -4.736 -1.398) 6.804 4.992 ( -4.637 27.439 1.234) 27.855 5.828 ( 33.190 -5.286 5.747) 34.096 7.240 ( -7.413 -2.326 -0.565) 7.790 11.189 ( 1.558 -2.197 -0.293) 2.710 11.674 ( 10.073 -17.962 0.532) 20.600 14.777 ( 29.781 27.937 -2.262) 40.896 15.524 ( -21.373 -2.742 -10.891) 24.144 15.791 ( -13.782 -20.224 -0.713) 24.484 16.900 ( -3.067 7.733 1.610) 8.473 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 26.548 0.389 -6.882) 27.429 1.696 ( 6.844 13.783 5.135) 16.223 1.945 ( 0.417 10.993 -5.181) 12.160 2.559 ( 21.799 -1.021 -1.039) 21.848 2.708 ( 16.356 0.390 2.374) 16.532 2.749 ( 15.823 -5.976 0.298) 16.917 3.115 ( 2.541 2.405 -1.178) 3.691 3.822 ( -3.685 -1.596 4.747) 6.217 4.188 ( 14.943 12.059 -11.174) 22.216 4.867 ( -7.348 24.251 0.851) 25.355 6.502 ( 32.101 -5.861 5.721) 33.129 7.129 ( -2.393 1.392 0.127) 2.771 11.234 ( 3.058 -2.020 -0.051) 3.665 11.972 ( 18.747 -27.525 0.170) 33.303 14.392 ( -40.558 -11.532 8.492) 43.012 15.453 ( -17.422 -25.135 0.093) 30.583 15.808 ( 23.107 29.771 -14.646) 40.432 16.866 ( -1.495 16.066 0.380) 16.139 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 19.604 -0.696 -4.872) 20.213 1.795 ( 5.120 11.097 2.993) 12.582 1.973 ( 5.015 12.609 -4.698) 14.360 2.866 ( 9.994 -1.087 -0.884) 10.092 2.988 ( 10.461 -0.846 4.186) 11.299 3.099 ( 14.027 -1.422 -1.377) 14.166 3.261 ( 14.900 0.702 -0.578) 14.928 3.697 ( -7.077 -2.114 3.060) 7.995 4.396 ( 3.242 8.176 -7.437) 11.518 4.702 ( -8.919 19.616 0.187) 21.549 7.087 ( 24.962 -5.141 4.969) 25.966 7.182 ( 7.936 3.809 0.427) 8.813 11.325 ( 6.222 -2.728 -0.028) 6.794 12.410 ( 24.091 -32.406 0.040) 40.380 13.571 ( -39.058 -9.559 3.547) 40.366 15.050 ( -22.008 -30.068 -0.081) 37.262 16.167 ( 12.543 28.088 -5.616) 31.269 16.817 ( -3.551 20.792 -0.027) 21.093 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 2.109 7.921 0.627) 8.221 1.854 ( -0.412 7.828 -0.406) 7.850 2.321 ( 23.559 5.198 -6.142) 24.895 2.994 ( 2.635 -1.317 -0.838) 3.062 3.138 ( 5.931 0.130 2.740) 6.535 3.341 ( 10.970 0.162 0.935) 11.011 3.561 ( -5.435 -0.451 0.340) 5.464 3.622 ( 17.300 1.571 -0.138) 17.371 4.315 ( -10.096 5.852 -4.187) 12.399 4.506 ( -10.422 15.390 0.051) 18.587 7.404 ( 12.900 2.831 0.777) 13.230 7.500 ( 14.939 -3.721 3.519) 15.793 11.500 ( 11.414 -3.769 -0.146) 12.021 12.838 ( -32.313 -7.816 1.226) 33.267 12.930 ( 26.096 -34.753 -0.032) 43.460 14.571 ( -25.172 -33.589 -0.086) 41.974 16.354 ( 6.971 27.438 -1.693) 28.360 16.723 ( -5.547 24.129 -0.042) 24.758 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 1.449 8.751 0.412) 8.879 1.831 ( -1.469 8.589 -0.079) 8.714 2.742 ( 16.428 1.411 -4.185) 17.011 2.964 ( -5.884 -0.501 -1.419) 6.074 3.263 ( 6.499 0.264 0.621) 6.534 3.390 ( -5.498 -0.432 0.784) 5.570 3.643 ( 13.045 0.854 -0.352) 13.078 3.867 ( -0.175 -1.173 -0.635) 1.345 4.110 ( -1.691 11.386 -0.954) 11.550 4.283 ( -11.458 12.517 0.059) 16.969 7.628 ( 7.894 0.374 1.275) 8.005 7.683 ( 3.001 -2.022 2.319) 4.298 11.797 ( 18.237 -4.816 -0.196) 18.863 12.242 ( -25.811 -5.961 0.117) 26.490 13.483 ( 27.737 -36.299 0.019) 45.683 14.040 ( -27.136 -35.793 -0.024) 44.917 16.480 ( 5.918 27.223 -0.259) 27.860 16.602 ( -6.194 26.275 0.035) 26.996 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 15.690 15.690 -8.338) 23.704 1.817 ( 17.750 17.750 4.757) 25.549 2.127 ( 8.182 8.182 -6.812) 13.427 2.194 ( 10.802 10.802 -0.692) 15.292 2.480 ( 10.505 10.505 3.085) 15.173 2.513 ( 3.978 3.978 1.070) 5.726 3.118 ( 0.351 0.351 -1.923) 1.986 3.841 ( -0.979 -0.979 4.554) 4.760 4.176 ( 16.526 16.526 -11.384) 25.997 5.607 ( 18.220 18.220 0.638) 25.775 5.709 ( 6.941 6.941 6.568) 11.810 7.189 ( -2.113 -2.113 -0.011) 2.988 11.151 ( -0.497 -0.497 -0.637) 0.948 11.427 ( -5.761 -5.761 1.282) 8.247 14.723 ( -27.662 -27.662 11.458) 40.763 15.334 ( -22.212 -22.212 -0.170) 31.412 15.907 ( 31.042 31.042 -19.548) 48.056 17.061 ( 7.481 7.481 0.608) 10.597 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 23.715 10.350 -7.748) 27.010 2.032 ( 4.486 17.202 4.180) 18.262 2.216 ( 1.710 15.072 -4.429) 15.802 2.550 ( 20.245 0.059 -1.207) 20.281 2.691 ( 14.539 2.088 0.440) 14.694 2.753 ( 15.006 3.857 3.249) 15.831 3.137 ( 2.175 0.407 -2.059) 3.023 3.763 ( -5.045 -3.427 3.634) 7.100 4.487 ( 11.183 14.459 -8.261) 20.059 5.443 ( -12.281 29.829 2.585) 32.361 6.346 ( 33.084 -8.327 3.718) 34.318 7.185 ( 2.387 4.321 0.392) 4.952 11.182 ( 2.731 -2.949 -0.319) 4.032 11.436 ( 6.977 -22.059 0.852) 23.152 14.034 ( -37.078 -23.225 5.752) 44.128 14.870 ( -24.006 -30.731 -0.100) 38.996 16.452 ( 21.256 30.233 -9.664) 38.200 17.185 ( 4.533 14.495 0.201) 15.189 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 20.703 6.961 -5.533) 22.532 2.082 ( 1.250 15.825 3.563) 16.270 2.257 ( 4.359 14.664 -4.588) 15.971 2.831 ( 9.553 -2.149 -0.191) 9.793 3.000 ( 10.848 2.496 3.837) 11.774 3.111 ( 16.488 2.911 -1.024) 16.774 3.264 ( 14.548 0.122 -1.249) 14.602 3.656 ( -5.311 -1.773 2.263) 6.039 4.588 ( -1.127 9.390 -5.262) 10.823 5.176 ( -13.890 24.907 1.458) 28.556 6.956 ( 26.593 -6.862 3.381) 27.672 7.298 ( 8.555 7.583 0.442) 11.441 11.250 ( 4.585 -4.468 -0.011) 6.402 11.698 ( 17.938 -34.308 0.296) 38.716 13.291 ( -35.522 -17.773 2.546) 39.802 14.357 ( -26.762 -36.756 -0.119) 45.467 16.775 ( 11.511 29.111 -4.142) 31.577 17.240 ( 0.878 19.676 0.046) 19.696 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 6.568 9.813 -1.564) 11.911 2.086 ( -0.779 14.057 2.102) 14.235 2.474 ( 16.255 9.315 -5.552) 19.540 2.964 ( 3.405 -1.487 -0.444) 3.742 3.154 ( 5.876 1.391 2.029) 6.370 3.350 ( 9.040 0.693 1.342) 9.166 3.565 ( -2.001 1.237 -0.061) 2.353 3.660 ( 18.545 2.563 -0.420) 18.726 4.474 ( -8.509 9.152 -2.831) 12.814 4.888 ( -14.456 20.552 0.695) 25.137 7.400 ( 16.986 -4.730 2.723) 17.841 7.497 ( 9.943 5.558 0.509) 11.403 11.391 ( 9.747 -6.912 -0.064) 11.950 12.125 ( 23.754 -40.808 0.166) 47.218 12.620 ( -30.570 -14.033 0.897) 33.649 13.795 ( -28.640 -41.119 -0.085) 50.110 16.951 ( 6.663 28.937 -1.490) 29.731 17.225 ( -2.233 23.718 0.007) 23.823 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 2.208 12.572 0.170) 12.765 2.061 ( -1.534 13.382 1.001) 13.507 2.789 ( 12.744 3.209 -3.641) 13.637 2.959 ( -4.114 0.063 -1.264) 4.304 3.271 ( 5.787 0.459 0.511) 5.828 3.378 ( -4.220 -0.807 0.926) 4.395 3.687 ( 11.728 3.911 -0.472) 12.372 3.872 ( -1.522 1.909 -0.798) 2.569 4.380 ( 3.983 14.447 -0.457) 14.993 4.598 ( -13.960 17.104 0.282) 22.079 7.633 ( 6.064 -1.690 1.828) 6.555 7.650 ( 4.100 1.206 1.020) 4.394 11.655 ( 16.640 -9.092 -0.090) 18.962 12.066 ( -23.957 -11.303 0.154) 26.490 12.643 ( 27.109 -43.757 0.104) 51.474 13.211 ( -28.799 -43.668 0.014) 52.309 17.066 ( 5.015 28.365 -0.402) 28.807 17.158 ( -4.090 26.662 -0.057) 26.974 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 18.248 18.248 -6.951) 26.726 2.293 ( 7.870 7.870 2.302) 11.366 2.523 ( 6.441 6.441 -0.961) 9.159 2.550 ( 7.533 7.533 -2.154) 10.869 2.877 ( 16.299 16.299 -0.537) 23.057 2.889 ( 9.579 9.579 4.798) 14.371 3.153 ( 1.707 1.707 -2.652) 3.586 3.693 ( -3.419 -3.419 2.683) 5.530 4.703 ( 6.238 6.238 -5.602) 10.450 5.823 ( -1.106 -1.106 4.949) 5.191 6.367 ( 18.621 18.621 0.362) 26.336 7.307 ( 7.566 7.566 0.442) 10.709 11.107 ( -4.975 -4.975 0.065) 7.037 11.162 ( -3.797 -3.797 0.552) 5.398 13.488 ( -29.764 -29.764 3.245) 42.218 14.241 ( -31.362 -31.362 -0.131) 44.352 16.966 ( 20.375 20.375 -5.443) 29.324 17.435 ( 9.997 9.997 0.128) 14.138 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 17.984 13.285 -4.698) 22.847 2.382 ( 1.544 12.694 3.526) 13.265 2.536 ( 2.460 12.498 -3.956) 13.338 2.789 ( 9.898 -1.860 -0.571) 10.088 3.081 ( 7.458 4.758 4.077) 9.740 3.212 ( 8.436 5.417 -1.495) 10.137 3.319 ( 21.584 8.039 -0.525) 23.039 3.630 ( -2.540 -0.655 1.505) 3.024 4.739 ( -2.127 5.182 -3.427) 6.567 5.597 ( -15.648 13.649 2.785) 20.950 6.878 ( 25.910 1.511 1.065) 25.976 7.475 ( 8.612 9.441 0.497) 12.789 11.095 ( 3.691 -20.199 0.568) 20.541 11.173 ( 4.696 -6.823 -0.171) 8.285 12.870 ( -30.482 -23.371 1.551) 38.442 13.602 ( -31.827 -37.333 -0.085) 49.058 17.287 ( 11.877 21.094 -2.712) 24.360 17.588 ( 5.220 14.505 0.085) 15.416 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 9.246 11.878 -1.345) 15.112 2.376 ( -1.391 13.838 2.922) 14.211 2.663 ( 9.657 8.663 -4.626) 13.774 2.938 ( 4.597 -1.053 -0.545) 4.747 3.186 ( 4.342 1.500 1.095) 4.722 3.364 ( 4.142 0.522 1.719) 4.515 3.631 ( 4.754 5.799 -0.290) 7.504 3.752 ( 18.334 7.081 -0.394) 19.658 4.655 ( -4.667 8.130 -1.650) 9.518 5.261 ( -17.103 14.595 1.286) 22.521 7.335 ( 18.582 -0.652 1.206) 18.633 7.632 ( 6.245 7.323 0.654) 9.647 11.211 ( 7.950 -13.239 0.058) 15.442 11.387 ( 16.114 -28.130 0.128) 32.419 12.284 ( -27.012 -18.818 0.651) 32.927 12.958 ( -31.625 -40.806 -0.054) 51.626 17.470 ( 6.838 21.958 -1.225) 23.030 17.650 ( 1.106 18.071 0.011) 18.105 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 3.513 13.035 0.681) 13.518 2.341 ( -2.085 13.667 1.784) 13.940 2.861 ( 8.273 3.593 -2.914) 9.479 2.966 ( -1.928 0.581 -1.183) 2.335 3.276 ( 4.498 -0.038 0.329) 4.510 3.357 ( -3.116 -1.227 0.854) 3.456 3.812 ( 10.691 8.627 -0.562) 13.749 3.956 ( -0.195 6.658 -0.838) 6.713 4.658 ( 7.530 12.368 -0.065) 14.480 4.921 ( -16.093 13.729 0.537) 21.160 7.615 ( 8.997 0.558 1.066) 9.077 7.702 ( 0.065 3.599 0.856) 3.700 11.434 ( 14.354 -12.919 0.008) 19.312 11.793 ( -11.836 -19.967 0.242) 23.213 11.798 ( 14.629 -33.594 0.071) 36.641 12.339 ( -29.196 -41.489 0.012) 50.733 17.579 ( 4.122 21.927 -0.494) 22.317 17.640 ( -1.901 20.611 -0.149) 20.699 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 14.117 14.117 -2.743) 20.153 2.569 ( 5.771 5.771 3.718) 8.969 2.748 ( 4.859 4.859 -1.325) 6.998 2.777 ( 4.804 4.804 -3.241) 7.528 3.159 ( 2.777 2.777 1.381) 4.163 3.316 ( 4.877 4.877 0.913) 6.958 3.599 ( 17.467 17.467 0.034) 24.702 3.652 ( 3.865 3.865 0.385) 5.480 4.796 ( 0.629 0.629 -1.976) 2.167 5.659 ( -6.380 -6.380 2.600) 9.389 7.064 ( 15.412 15.412 -0.047) 21.796 7.656 ( 7.844 7.844 0.637) 11.111 10.794 ( -7.590 -7.590 0.231) 10.736 11.100 ( -1.806 -1.806 0.044) 2.555 12.372 ( -25.256 -25.256 0.865) 35.727 12.862 ( -35.682 -35.682 -0.038) 50.462 17.630 ( 13.193 13.193 -1.653) 18.731 17.824 ( 8.882 8.882 0.061) 12.562 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 8.862 11.728 -0.042) 14.700 2.620 ( -0.182 9.676 4.015) 10.478 2.813 ( 5.274 6.360 -3.711) 9.057 2.923 ( 5.610 -0.248 -1.558) 5.828 3.210 ( 2.646 0.928 0.174) 2.809 3.363 ( -0.236 -0.681 1.479) 1.645 3.808 ( 10.735 11.335 -0.325) 15.615 3.953 ( 15.657 12.468 -0.179) 20.015 4.788 ( -0.245 4.934 -0.811) 5.006 5.431 ( -14.407 1.926 1.385) 14.601 7.400 ( 15.944 7.087 0.165) 17.449 7.775 ( 3.575 6.311 0.745) 7.291 10.789 ( 6.721 -19.179 -0.067) 20.323 11.109 ( 3.088 -7.674 0.198) 8.274 11.878 ( -22.960 -20.735 0.501) 30.941 12.169 ( -32.552 -36.846 -0.041) 49.166 17.836 ( 7.564 14.366 -0.977) 16.265 17.951 ( 3.870 11.750 -0.051) 12.371 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 3.898 11.289 1.749) 12.071 2.594 ( -2.018 10.976 2.816) 11.510 2.928 ( 4.876 3.034 -2.604) 6.306 2.981 ( -0.014 0.920 -1.603) 1.849 3.270 ( 3.180 -0.513 0.119) 3.223 3.330 ( -2.569 -1.408 0.617) 2.994 4.030 ( 9.901 12.555 -0.617) 16.001 4.140 ( 1.127 11.263 -0.702) 11.341 4.860 ( 8.897 7.302 0.191) 11.511 5.122 ( -15.310 5.845 0.647) 16.400 7.665 ( 9.758 4.339 0.480) 10.690 7.788 ( -2.492 4.650 0.693) 5.321 11.046 ( 18.027 -25.931 -0.216) 31.583 11.240 ( 10.370 -15.199 0.335) 18.403 11.453 ( -19.873 -19.202 0.129) 27.635 11.576 ( -24.484 -32.077 0.110) 40.353 17.947 ( 3.665 14.626 -0.548) 15.088 17.987 ( -0.197 13.722 -0.254) 13.726 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 7.789 7.789 1.966) 11.190 2.750 ( 3.184 3.184 4.944) 6.688 2.922 ( 3.739 3.739 -2.212) 5.733 2.949 ( 3.570 3.570 -4.154) 6.537 3.229 ( 1.110 1.110 -0.020) 1.570 3.339 ( -1.599 -1.599 0.952) 2.453 4.062 ( 13.009 13.009 -0.496) 18.404 4.221 ( 12.727 12.727 -0.257) 18.001 4.860 ( 2.796 2.796 -0.172) 3.958 5.362 ( -7.730 -7.730 0.971) 10.974 7.587 ( 10.226 10.226 -0.015) 14.462 7.869 ( 2.691 2.691 0.725) 3.874 10.549 ( -4.236 -4.236 -0.254) 5.996 10.997 ( -3.129 -3.129 0.317) 4.436 11.474 ( -18.560 -18.560 0.451) 26.252 11.484 ( -30.517 -30.517 -0.105) 43.157 18.061 ( 8.210 8.210 -0.767) 11.636 18.129 ( 6.001 6.001 -0.184) 8.489 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( 3.364 7.050 3.411) 8.523 2.768 ( -0.840 5.871 4.323) 7.339 2.989 ( 2.766 3.027 -3.006) 5.084 3.009 ( 1.115 2.013 -3.146) 3.898 3.259 ( 1.883 -0.455 0.153) 1.944 3.301 ( -2.096 -1.459 0.432) 2.590 4.298 ( 9.375 13.293 -0.655) 16.279 4.388 ( 1.896 12.430 -0.630) 12.590 4.952 ( 7.659 2.085 0.397) 7.948 5.159 ( -11.350 -1.820 0.623) 11.512 7.773 ( 7.464 5.738 0.236) 9.418 7.874 ( -2.352 3.389 0.539) 4.161 10.614 ( 10.288 -15.161 -0.304) 18.325 10.946 ( -22.059 -24.156 -0.220) 32.713 11.000 ( 3.851 -9.250 0.396) 10.027 11.161 ( -12.023 -14.559 0.431) 18.887 18.177 ( 3.356 8.246 -0.568) 8.921 18.200 ( 1.095 7.489 -0.368) 7.578 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 2.370 2.370 4.602) 5.693 2.833 ( 0.978 0.978 4.933) 5.124 3.043 ( 1.962 1.962 -3.616) 4.558 3.051 ( 1.311 1.311 -4.012) 4.419 3.256 ( 0.280 0.280 0.401) 0.564 3.273 ( -1.264 -1.264 0.413) 1.835 4.532 ( 8.689 8.689 -0.749) 12.310 4.584 ( 4.760 4.760 -0.813) 6.781 4.977 ( 2.067 2.067 0.691) 3.004 5.071 ( -5.957 -5.957 0.661) 8.450 7.873 ( 3.702 3.702 0.253) 5.241 7.911 ( 0.069 0.069 0.384) 0.396 10.451 ( -0.913 -0.913 -0.332) 1.334 10.571 ( -12.553 -12.553 -0.287) 17.754 10.882 ( -1.913 -1.913 0.429) 2.739 10.935 ( -7.217 -7.217 0.436) 10.216 18.288 ( 2.875 2.875 -0.544) 4.103 18.296 ( 2.114 2.114 -0.472) 3.026 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -0.000 -0.000 0.000) 0.000 0.625 ( 0.000 -0.000 0.000) 0.000 0.648 ( 0.000 0.000 0.000) 0.000 1.772 ( -0.000 0.000 0.000) 0.000 1.772 ( -0.000 0.000 0.000) 0.000 2.424 ( -0.000 0.000 0.000) 0.000 2.424 ( -0.000 -0.000 0.000) 0.000 3.312 ( -0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 7.595 ( -0.000 0.000 0.000) 0.000 11.199 ( 0.000 0.000 0.000) 0.000 11.631 ( 0.000 0.000 0.000) 0.000 11.631 ( -0.000 0.000 0.000) 0.000 16.243 ( 0.000 0.000 0.000) 0.000 16.243 ( 0.000 -0.000 0.000) 0.000 17.673 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -5.793 0.000 0.000) 5.793 0.917 ( 22.781 0.000 0.000) 22.781 1.230 ( 42.321 0.000 0.000) 42.321 1.766 ( -0.546 0.000 0.000) 0.546 1.959 ( 16.309 0.000 0.000) 16.309 2.457 ( 3.528 0.000 0.000) 3.528 2.632 ( 17.407 0.000 0.000) 17.407 3.277 ( -1.650 0.000 0.000) 1.650 4.405 ( -12.310 0.000 0.000) 12.310 4.704 ( -1.424 0.000 0.000) 1.424 5.257 ( 31.442 0.000 0.000) 31.442 7.461 ( -10.196 0.000 0.000) 10.196 11.198 ( 0.288 0.000 0.000) 0.288 11.710 ( 7.832 0.000 0.000) 7.832 12.604 ( 79.092 0.000 0.000) 79.092 16.138 ( -12.793 0.000 0.000) 12.793 16.190 ( -5.242 0.000 0.000) 5.242 17.309 ( -29.560 0.000 0.000) 29.560 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 14.132 0.000 0.000) 14.132 1.363 ( 18.920 0.000 0.000) 18.920 1.751 ( -0.903 0.000 0.000) 0.903 2.025 ( 33.785 0.000 0.000) 33.785 2.340 ( 19.803 0.000 0.000) 19.803 2.588 ( 10.056 0.000 0.000) 10.056 2.957 ( 9.812 0.000 0.000) 9.812 3.379 ( 16.051 0.000 0.000) 16.051 4.184 ( -10.204 0.000 0.000) 10.204 4.661 ( -2.884 0.000 0.000) 2.884 5.945 ( 35.155 0.000 0.000) 35.155 7.257 ( -9.270 0.000 0.000) 9.270 11.213 ( 1.288 0.000 0.000) 1.288 11.944 ( 15.123 0.000 0.000) 15.123 14.178 ( 67.706 0.000 0.000) 67.706 15.583 ( -41.778 0.000 0.000) 41.778 16.031 ( -10.380 0.000 0.000) 10.380 16.829 ( -14.009 0.000 0.000) 14.009 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 26.603 0.000 0.000) 26.603 1.637 ( 8.340 0.000 0.000) 8.340 1.732 ( -0.932 0.000 0.000) 0.932 2.563 ( 19.898 0.000 0.000) 19.898 2.724 ( 17.894 0.000 0.000) 17.894 2.870 ( 17.215 0.000 0.000) 17.215 3.049 ( 2.541 0.000 0.000) 2.541 3.845 ( 24.257 0.000 0.000) 24.257 3.978 ( -10.249 0.000 -0.000) 10.249 4.587 ( -4.433 0.000 0.000) 4.433 6.630 ( 31.762 0.000 0.000) 31.762 7.116 ( -3.701 0.000 0.000) 3.701 11.256 ( 3.218 0.000 0.000) 3.218 12.314 ( 21.260 0.000 0.000) 21.260 14.637 ( -48.028 0.000 0.000) 48.028 15.231 ( 37.287 0.000 0.000) 37.287 15.771 ( -15.293 0.000 0.000) 15.293 16.657 ( -5.715 0.000 0.000) 5.715 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 29.308 0.000 0.000) 29.308 1.716 ( -0.601 0.000 0.000) 0.601 1.733 ( 2.018 0.000 0.000) 2.018 2.861 ( 10.268 0.000 0.000) 10.268 3.058 ( 15.198 0.000 0.000) 15.198 3.107 ( 3.276 0.000 -0.000) 3.276 3.243 ( 18.714 0.000 0.000) 18.714 3.772 ( -10.085 0.000 0.000) 10.085 4.203 ( 9.068 0.000 0.000) 9.068 4.480 ( -6.157 0.000 0.000) 6.157 7.148 ( 7.299 0.000 0.000) 7.299 7.200 ( 24.096 0.000 0.000) 24.096 11.353 ( 6.628 0.000 0.000) 6.628 12.791 ( 25.654 0.000 0.000) 25.654 13.714 ( -42.547 0.000 0.000) 42.547 15.416 ( -19.811 0.000 0.000) 19.811 15.761 ( 17.332 0.000 0.000) 17.332 16.544 ( -5.876 0.000 0.000) 5.876 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -0.011 0.000 0.000) 0.011 1.746 ( -0.337 0.000 -0.000) 0.337 2.203 ( 27.092 0.000 0.000) 27.092 2.994 ( 2.828 0.000 0.000) 2.828 3.178 ( 3.731 0.000 0.000) 3.731 3.345 ( 13.314 0.000 -0.000) 13.314 3.578 ( -8.806 0.000 0.000) 8.806 3.602 ( 16.510 0.000 0.000) 16.510 4.200 ( -8.156 0.000 0.000) 8.156 4.336 ( -8.169 0.000 0.000) 8.169 7.382 ( 14.105 0.000 0.000) 14.105 7.584 ( 13.461 0.000 0.000) 13.461 11.537 ( 11.849 0.000 0.000) 11.849 12.929 ( -34.977 0.000 0.000) 34.977 13.337 ( 27.958 0.000 0.000) 27.958 14.975 ( -23.697 0.000 0.000) 23.697 16.006 ( 8.403 0.000 0.000) 8.403 16.415 ( -6.818 0.000 0.000) 6.818 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 0.602 0.000 0.000) 0.602 1.731 ( -0.885 0.000 -0.000) 0.885 2.683 ( 19.296 0.000 0.000) 19.296 2.954 ( -7.397 0.000 0.000) 7.397 3.269 ( 5.520 0.000 0.000) 5.520 3.400 ( -7.207 0.000 0.000) 7.207 3.634 ( 14.282 0.000 0.000) 14.282 3.905 ( 13.446 0.000 0.000) 13.446 3.943 ( -15.421 0.000 0.000) 15.421 4.147 ( -10.585 0.000 0.000) 10.585 7.640 ( 9.793 0.000 0.000) 9.793 7.733 ( 1.176 0.000 0.000) 1.176 11.844 ( 18.806 0.000 0.000) 18.806 12.304 ( -26.831 0.000 0.000) 26.831 13.908 ( 28.182 0.000 0.000) 28.182 14.464 ( -26.622 0.000 0.000) 26.622 16.147 ( 6.256 0.000 0.000) 6.256 16.276 ( -6.698 0.000 0.000) 6.698 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -4.988 -4.988 0.000) 7.054 1.095 ( 18.211 18.211 0.000) 25.754 1.533 ( 23.728 23.728 0.000) 33.556 1.838 ( 3.296 3.296 0.000) 4.662 2.049 ( 11.102 11.102 0.000) 15.701 2.439 ( 0.921 0.921 0.000) 1.302 2.872 ( 17.182 17.182 0.000) 24.298 3.281 ( 2.761 2.761 0.000) 3.904 4.236 ( -9.525 -9.525 0.000) 13.471 4.977 ( 12.119 12.119 0.000) 17.139 5.339 ( 14.221 14.221 0.000) 20.112 7.383 ( -6.685 -6.685 0.000) 9.453 11.175 ( -0.940 -0.940 0.000) 1.330 11.596 ( -2.041 -2.041 0.000) 2.886 13.464 ( 65.261 65.261 0.000) 92.294 16.013 ( -11.333 -11.333 0.000) 16.027 16.072 ( -15.509 -15.509 0.000) 21.933 17.102 ( -14.736 -14.736 0.000) 20.840 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 16.518 -1.665 0.000) 16.601 1.515 ( 19.186 14.338 0.000) 23.952 1.862 ( 0.027 9.229 0.000) 9.229 2.046 ( 25.896 3.383 0.000) 26.116 2.370 ( 18.248 3.495 0.000) 18.580 2.522 ( 7.641 -2.909 0.000) 8.176 3.068 ( 2.327 4.160 0.000) 4.767 3.564 ( 23.651 18.936 0.000) 30.297 4.064 ( -7.939 -7.574 0.000) 10.972 5.004 ( -4.559 28.068 0.000) 28.436 5.887 ( 33.492 -5.489 0.000) 33.939 7.234 ( -7.184 -2.085 0.000) 7.480 11.186 ( 1.707 -2.470 0.000) 3.002 11.680 ( 9.847 -17.381 0.000) 19.976 14.750 ( 55.903 45.568 0.000) 72.122 15.416 ( -42.608 -16.980 0.000) 45.867 15.785 ( -14.251 -21.116 0.000) 25.474 16.914 ( -3.952 7.086 0.000) 8.113 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 26.675 -0.329 0.000) 26.677 1.780 ( 7.212 13.374 -0.000) 15.195 1.861 ( 0.183 11.218 0.000) 11.220 2.546 ( 21.683 -1.307 0.000) 21.722 2.736 ( 17.393 1.286 0.000) 17.440 2.752 ( 15.089 -6.341 0.000) 16.367 3.102 ( 2.576 1.825 0.000) 3.157 3.903 ( -8.147 -5.232 0.000) 9.682 4.040 ( 20.520 16.655 -0.000) 26.428 4.875 ( -7.683 24.909 0.000) 26.067 6.562 ( 31.887 -6.527 0.000) 32.548 7.131 ( -2.033 1.586 0.000) 2.579 11.234 ( 3.141 -2.124 0.000) 3.792 11.974 ( 18.610 -27.238 0.000) 32.989 14.495 ( -45.940 -13.740 0.000) 47.951 15.457 ( -18.253 -25.723 0.000) 31.541 15.637 ( 32.197 33.561 0.000) 46.508 16.869 ( -1.805 15.976 0.000) 16.077 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 22.703 -1.381 0.000) 22.745 1.853 ( 1.095 11.211 -0.000) 11.264 1.900 ( 6.257 13.058 0.000) 14.480 2.855 ( 9.944 -0.744 0.000) 9.971 3.055 ( 9.200 -2.980 0.000) 9.671 3.064 ( 15.081 0.673 -0.000) 15.096 3.254 ( 15.735 0.195 0.000) 15.736 3.734 ( -8.483 -2.800 0.000) 8.933 4.313 ( 5.462 9.708 0.000) 11.139 4.704 ( -9.163 20.019 0.000) 22.016 7.140 ( 24.670 -5.704 0.000) 25.320 7.186 ( 7.752 3.834 0.000) 8.648 11.324 ( 6.184 -2.733 0.000) 6.761 12.410 ( 24.068 -32.286 0.000) 40.269 13.611 ( -40.975 -10.066 0.000) 42.194 15.049 ( -22.060 -30.104 0.000) 37.321 16.105 ( 15.786 28.821 0.000) 32.862 16.816 ( -3.615 20.848 0.000) 21.160 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 2.674 5.949 0.000) 6.522 1.852 ( -0.814 9.952 -0.000) 9.985 2.256 ( 24.044 5.342 0.000) 24.630 2.983 ( 2.706 -1.056 0.000) 2.905 3.170 ( 4.585 -0.299 0.000) 4.595 3.348 ( 12.998 0.374 -0.000) 13.003 3.567 ( -7.574 -0.684 0.000) 7.605 3.620 ( 17.401 1.411 0.000) 17.458 4.269 ( -8.484 6.618 0.000) 10.760 4.506 ( -10.377 15.594 0.000) 18.731 7.412 ( 12.996 2.992 0.000) 13.336 7.539 ( 14.326 -4.280 0.000) 14.951 11.498 ( 11.347 -3.739 0.000) 11.947 12.852 ( -33.955 -7.587 0.000) 34.792 12.929 ( 26.864 -35.024 0.000) 44.140 14.570 ( -25.147 -33.600 0.000) 41.968 16.336 ( 8.264 27.520 0.000) 28.734 16.723 ( -5.492 24.163 0.000) 24.780 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 1.203 8.434 0.000) 8.519 1.830 ( -1.222 9.247 -0.000) 9.328 2.697 ( 17.962 1.592 0.000) 18.032 2.948 ( -6.723 -0.426 0.000) 6.736 3.270 ( 5.569 0.192 0.000) 5.572 3.396 ( -6.647 -0.306 0.000) 6.654 3.640 ( 13.477 0.791 0.000) 13.500 3.860 ( -0.665 -1.259 0.000) 1.424 4.100 ( 0.138 11.656 0.000) 11.657 4.284 ( -11.510 12.577 0.000) 17.048 7.642 ( 8.335 0.335 0.000) 8.342 7.708 ( 2.374 -2.276 0.000) 3.289 11.795 ( 18.278 -4.773 0.000) 18.891 12.243 ( -26.147 -5.950 0.000) 26.816 13.483 ( 27.728 -36.227 0.000) 45.621 14.040 ( -27.102 -35.759 0.000) 44.869 16.477 ( 6.298 27.136 0.000) 27.857 16.603 ( -6.199 26.223 0.000) 26.946 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 15.402 15.402 0.000) 21.781 1.889 ( 19.987 19.987 -0.000) 28.266 2.034 ( 6.218 6.218 0.000) 8.794 2.186 ( 10.551 10.551 0.000) 14.921 2.513 ( 11.147 11.147 0.000) 15.764 2.523 ( 3.622 3.622 0.000) 5.122 3.097 ( 0.275 0.275 0.000) 0.389 3.927 ( -6.139 -6.139 0.000) 8.682 4.021 ( 22.755 22.755 -0.000) 32.181 5.614 ( 18.227 18.227 0.000) 25.777 5.776 ( 6.767 6.767 0.000) 9.569 7.189 ( -1.819 -1.819 0.000) 2.572 11.143 ( -0.507 -0.507 0.000) 0.717 11.441 ( -5.694 -5.694 0.000) 8.053 14.875 ( -35.186 -35.186 0.000) 49.760 15.332 ( -22.222 -22.222 0.000) 31.426 15.671 ( 41.157 41.157 0.000) 58.204 17.066 ( 7.213 7.213 0.000) 10.201 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 24.606 10.345 0.000) 26.693 2.115 ( 2.781 12.443 -0.000) 12.750 2.131 ( 3.559 19.977 0.000) 20.292 2.536 ( 21.073 0.260 0.000) 21.075 2.693 ( 14.028 1.487 0.000) 14.106 2.791 ( 15.144 4.749 0.000) 15.871 3.114 ( 1.971 -0.028 0.000) 1.972 3.806 ( -6.009 -4.322 0.000) 7.402 4.397 ( 13.197 16.301 0.000) 20.973 5.468 ( -12.815 30.994 0.000) 33.539 6.386 ( 32.974 -9.812 0.000) 34.403 7.189 ( 2.505 4.405 0.000) 5.068 11.178 ( 3.025 -3.140 0.000) 4.360 11.445 ( 6.554 -21.698 0.000) 22.666 14.099 ( -39.640 -24.871 0.000) 46.796 14.869 ( -24.010 -30.840 0.000) 39.084 16.345 ( 25.474 32.987 0.000) 41.678 17.187 ( 4.432 14.456 0.000) 15.120 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 22.504 7.116 0.000) 23.602 2.143 ( -1.053 16.253 -0.000) 16.287 2.187 ( 5.676 14.404 0.000) 15.482 2.826 ( 9.490 -2.007 0.000) 9.700 3.050 ( 11.721 2.945 0.000) 12.086 3.094 ( 14.468 2.653 -0.000) 14.710 3.249 ( 16.326 -0.072 0.000) 16.326 3.682 ( -6.238 -2.214 0.000) 6.619 4.532 ( 0.304 10.518 0.000) 10.523 5.190 ( -14.380 25.653 0.000) 29.409 6.992 ( 26.348 -7.945 0.000) 27.520 7.303 ( 8.526 7.599 0.000) 11.421 11.250 ( 4.618 -4.434 0.000) 6.402 11.701 ( 17.782 -34.210 0.000) 38.556 13.320 ( -36.789 -18.368 0.000) 41.120 14.356 ( -26.769 -36.758 0.000) 45.473 16.729 ( 13.594 29.949 0.000) 32.889 17.240 ( 0.849 19.715 0.000) 19.733 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 8.248 9.531 0.000) 12.604 2.111 ( -1.843 14.726 0.000) 14.841 2.414 ( 16.683 9.663 0.000) 19.279 2.957 ( 3.243 -1.364 0.000) 3.518 3.177 ( 4.752 0.945 0.000) 4.845 3.363 ( 10.971 1.043 -0.000) 11.020 3.566 ( -3.935 0.975 0.000) 4.054 3.655 ( 18.616 2.468 0.000) 18.779 4.444 ( -7.259 9.874 0.000) 12.255 4.895 ( -14.726 20.919 0.000) 25.582 7.430 ( 16.627 -5.683 -0.000) 17.571 7.502 ( 10.020 5.819 0.000) 11.587 11.390 ( 9.702 -6.854 0.000) 11.879 12.127 ( 23.732 -40.784 0.000) 47.186 12.629 ( -31.191 -14.175 0.000) 34.260 13.794 ( -28.598 -41.108 0.000) 50.077 16.935 ( 7.582 29.072 0.000) 30.044 17.225 ( -2.241 23.736 0.000) 23.841 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 2.760 12.685 0.000) 12.982 2.072 ( -2.013 13.859 0.000) 14.005 2.750 ( 14.197 3.548 0.000) 14.634 2.944 ( -4.853 0.155 0.000) 4.855 3.277 ( 5.241 0.384 0.000) 5.255 3.387 ( -5.185 -0.716 0.000) 5.234 3.682 ( 11.938 3.820 0.000) 12.534 3.863 ( -1.511 1.840 0.000) 2.381 4.375 ( 4.895 14.683 0.000) 15.477 4.600 ( -14.117 17.252 0.000) 22.292 7.655 ( 5.506 -2.539 -0.000) 6.063 7.660 ( 4.552 1.576 0.000) 4.818 11.654 ( 16.679 -9.025 0.000) 18.964 12.068 ( -24.209 -11.276 0.000) 26.706 12.644 ( 27.078 -43.741 0.000) 51.444 13.211 ( -28.740 -43.660 0.000) 52.270 17.061 ( 5.348 28.301 0.000) 28.802 17.158 ( -4.170 26.614 0.000) 26.939 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 19.135 19.135 0.000) 27.062 2.321 ( 7.651 7.651 0.000) 10.820 2.513 ( 6.399 6.399 0.000) 9.050 2.523 ( 8.001 8.001 0.000) 11.315 2.871 ( 16.346 16.346 0.000) 23.117 2.945 ( 10.388 10.388 0.000) 14.690 3.120 ( 0.995 0.995 0.000) 1.407 3.723 ( -3.969 -3.969 0.000) 5.613 4.644 ( 7.543 7.543 0.000) 10.667 5.875 ( -1.626 -1.626 0.000) 2.300 6.371 ( 18.492 18.492 0.000) 26.151 7.312 ( 7.571 7.571 0.000) 10.708 11.107 ( -3.935 -3.935 0.000) 5.565 11.169 ( -4.905 -4.905 0.000) 6.937 13.524 ( -30.970 -30.970 0.000) 43.798 14.239 ( -31.334 -31.334 0.000) 44.313 16.907 ( 22.276 22.276 0.000) 31.504 17.436 ( 9.986 9.986 0.000) 14.123 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 19.587 14.046 0.000) 24.103 2.448 ( 6.032 10.828 0.000) 12.394 2.467 ( -2.684 15.013 0.000) 15.251 2.782 ( 10.075 -2.359 0.000) 10.348 3.135 ( 3.006 3.252 0.000) 4.429 3.184 ( 12.315 6.334 -0.000) 13.849 3.313 ( 22.516 8.869 0.000) 24.200 3.646 ( -3.379 -1.139 0.000) 3.566 4.703 ( -1.118 6.050 0.000) 6.152 5.626 ( -16.642 14.180 0.000) 21.864 6.890 ( 26.138 0.342 0.000) 26.140 7.481 ( 8.673 9.497 0.000) 12.861 11.101 ( 3.467 -20.401 0.000) 20.693 11.171 ( 4.781 -6.639 0.000) 8.182 12.887 ( -31.164 -23.849 0.000) 39.242 13.601 ( -31.810 -37.301 0.000) 49.023 17.257 ( 12.976 21.783 0.000) 25.355 17.589 ( 5.199 14.516 0.000) 15.419 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 10.906 12.332 0.000) 16.463 2.414 ( -2.587 14.526 0.000) 14.755 2.610 ( 10.475 8.892 0.000) 13.740 2.931 ( 4.467 -1.233 0.000) 4.634 3.198 ( 3.609 0.898 0.000) 3.719 3.382 ( 4.671 0.579 -0.000) 4.707 3.628 ( 4.000 5.753 0.000) 7.007 3.747 ( 18.184 7.206 0.000) 19.560 4.638 ( -3.758 8.655 0.000) 9.436 5.274 ( -17.664 14.837 0.000) 23.069 7.348 ( 18.552 -1.417 0.000) 18.607 7.639 ( 6.346 7.391 0.000) 9.741 11.212 ( 7.815 -13.179 0.000) 15.322 11.388 ( 16.168 -28.191 0.000) 32.498 12.291 ( -27.351 -18.931 0.000) 33.263 12.958 ( -31.602 -40.788 0.000) 51.598 17.457 ( 7.397 22.102 0.000) 23.307 17.650 ( 1.050 18.058 0.000) 18.088 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( 4.242 13.475 0.000) 14.127 2.361 ( -2.707 14.155 0.000) 14.411 2.829 ( 9.473 3.864 0.000) 10.231 2.953 ( -2.481 0.545 0.000) 2.540 3.280 ( 4.347 -0.167 0.000) 4.351 3.366 ( -3.751 -1.306 0.000) 3.971 3.806 ( 10.567 8.587 0.000) 13.616 3.947 ( -0.235 6.691 0.000) 6.695 4.658 ( 8.090 12.537 0.000) 14.920 4.926 ( -16.339 13.842 0.000) 21.414 7.626 ( 8.891 0.166 0.000) 8.893 7.711 ( 0.181 3.512 0.000) 3.516 11.434 ( 14.405 -12.911 0.000) 19.344 11.796 ( -21.350 -15.332 0.000) 26.285 11.798 ( 23.932 -38.188 -0.000) 45.067 12.339 ( -29.149 -41.494 0.000) 50.709 17.573 ( 4.388 21.889 0.000) 22.324 17.639 ( -2.025 20.558 0.000) 20.658 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 15.458 15.458 0.000) 21.861 2.622 ( 6.903 6.903 0.000) 9.762 2.729 ( 3.766 3.766 -0.000) 5.325 2.734 ( 4.690 4.690 0.000) 6.633 3.173 ( 1.511 1.511 0.000) 2.138 3.326 ( 6.115 6.115 -0.000) 8.649 3.600 ( 17.511 17.511 0.000) 24.764 3.656 ( 3.196 3.196 0.000) 4.519 4.775 ( 1.293 1.293 0.000) 1.828 5.687 ( -6.959 -6.959 0.000) 9.842 7.064 ( 15.351 15.351 0.000) 21.709 7.663 ( 7.927 7.927 0.000) 11.210 10.797 ( -7.767 -7.767 0.000) 10.984 11.100 ( -1.723 -1.723 0.000) 2.437 12.381 ( -25.529 -25.529 0.000) 36.104 12.862 ( -35.671 -35.671 0.000) 50.447 17.612 ( 13.653 13.653 0.000) 19.308 17.824 ( 8.848 8.848 0.000) 12.513 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 10.266 12.720 0.000) 16.346 2.680 ( -2.517 11.531 0.000) 11.803 2.757 ( 7.038 5.762 0.000) 9.096 2.905 ( 5.894 -1.327 0.000) 6.042 3.212 ( 2.463 0.636 0.000) 2.544 3.379 ( -0.584 -0.925 -0.000) 1.094 3.804 ( 10.559 11.272 0.000) 15.445 3.951 ( 15.394 12.539 0.000) 19.855 4.780 ( 0.348 5.302 0.000) 5.313 5.446 ( -14.964 1.813 0.000) 15.074 7.402 ( 16.126 6.771 0.000) 17.490 7.783 ( 3.596 6.337 0.000) 7.286 10.788 ( 6.590 -19.298 0.000) 20.392 11.111 ( 3.172 -7.602 0.000) 8.237 11.883 ( -23.110 -20.787 0.000) 31.083 12.169 ( -32.552 -36.856 0.000) 49.173 17.825 ( 7.850 14.488 0.000) 16.478 17.951 ( 3.785 11.696 0.000) 12.293 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( 4.602 12.127 -0.000) 12.971 2.628 ( -2.798 11.902 0.000) 12.226 2.896 ( 5.813 2.746 0.000) 6.429 2.962 ( -0.317 0.341 0.000) 0.466 3.271 ( 3.251 -0.581 0.000) 3.302 3.337 ( -2.983 -1.522 0.000) 3.349 4.024 ( 9.753 12.528 0.000) 15.876 4.133 ( 0.984 11.344 0.000) 11.386 4.862 ( 9.258 7.412 0.000) 11.859 5.129 ( -15.550 5.863 0.000) 16.618 7.671 ( 9.907 4.111 0.000) 10.726 7.796 ( -2.568 4.565 0.000) 5.238 11.044 ( 18.009 -25.994 0.000) 31.623 11.244 ( 10.422 -15.150 0.000) 18.388 11.454 ( -20.227 -19.495 0.000) 28.093 11.577 ( -24.223 -31.785 0.000) 39.963 17.941 ( 3.854 14.605 0.000) 15.105 17.984 ( -0.330 13.662 0.000) 13.666 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( 9.047 9.047 -0.000) 12.795 2.851 ( 2.269 2.269 0.000) 3.208 2.857 ( 4.547 4.547 -0.000) 6.431 2.895 ( 3.197 3.197 0.000) 4.521 3.230 ( 1.149 1.149 0.000) 1.625 3.349 ( -1.887 -1.887 0.000) 2.669 4.056 ( 12.907 12.907 0.000) 18.253 4.219 ( 12.567 12.567 0.000) 17.772 4.859 ( 3.126 3.126 0.000) 4.421 5.372 ( -7.974 -7.974 0.000) 11.276 7.587 ( 10.293 10.293 0.000) 14.556 7.877 ( 2.636 2.636 0.000) 3.728 10.547 ( -4.307 -4.307 0.000) 6.091 11.000 ( -3.074 -3.074 0.000) 4.347 11.479 ( -18.581 -18.581 0.000) 26.278 11.483 ( -30.562 -30.562 0.000) 43.221 18.053 ( 8.318 8.318 0.000) 11.764 18.127 ( 5.913 5.913 0.000) 8.362 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 4.078 8.478 -0.000) 9.408 2.829 ( -2.113 7.547 0.000) 7.837 2.943 ( 3.387 2.011 0.000) 3.938 2.967 ( 1.374 0.316 0.000) 1.410 3.261 ( 1.971 -0.352 0.000) 2.002 3.306 ( -2.306 -1.509 0.000) 2.756 4.291 ( 9.314 13.265 -0.000) 16.208 4.382 ( 1.757 12.399 0.000) 12.523 4.957 ( 7.863 2.216 0.000) 8.169 5.166 ( -11.462 -1.832 0.000) 11.608 7.776 ( 7.636 5.690 -0.000) 9.523 7.880 ( -2.494 3.306 0.000) 4.141 10.610 ( 10.304 -15.198 0.000) 18.362 10.944 ( -22.125 -24.188 0.000) 32.781 11.004 ( 3.882 -9.223 0.000) 10.006 11.165 ( -12.033 -14.555 0.000) 18.885 18.170 ( 3.464 8.246 0.000) 8.944 18.196 ( 0.989 7.428 0.000) 7.493 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 3.172 3.172 -0.000) 4.486 2.912 ( 0.751 0.751 0.000) 1.062 2.981 ( 1.552 1.552 -0.000) 2.195 2.985 ( 1.173 1.173 0.000) 1.659 3.260 ( 0.371 0.371 0.000) 0.524 3.277 ( -1.230 -1.230 0.000) 1.739 4.524 ( 8.603 8.603 -0.000) 12.166 4.576 ( 4.662 4.662 0.000) 6.593 4.985 ( 2.192 2.192 0.000) 3.100 5.079 ( -5.888 -5.888 0.000) 8.326 7.876 ( 3.753 3.753 -0.000) 5.308 7.915 ( -0.014 -0.014 0.000) 0.020 10.447 ( -0.906 -0.906 0.000) 1.281 10.568 ( -12.589 -12.589 0.000) 17.803 10.887 ( -1.903 -1.903 0.000) 2.692 10.940 ( -7.217 -7.217 0.000) 10.207 18.282 ( 2.902 2.902 0.000) 4.104 18.290 ( 2.064 2.064 0.000) 2.919 =================== 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 3/18252 10.0 178.951 178.951 24.339 -0.000 -0.000 0.000 3/18252 20.0 68.638 68.638 7.334 -0.000 -0.000 0.000 3/18252 30.0 42.313 42.313 3.951 -0.000 -0.000 0.000 3/18252 40.0 31.445 31.445 2.724 -0.000 -0.000 0.000 3/18252 50.0 25.453 25.453 2.107 -0.000 -0.000 0.000 3/18252 60.0 21.603 21.603 1.733 -0.000 -0.000 0.000 3/18252 70.0 18.884 18.884 1.480 -0.000 -0.000 0.000 3/18252 80.0 16.848 16.848 1.296 -0.000 -0.000 0.000 3/18252 90.0 15.267 15.267 1.156 -0.000 -0.000 0.000 3/18252 100.0 14.007 14.007 1.047 -0.000 -0.000 0.000 3/18252 110.0 12.980 12.980 0.958 -0.000 -0.000 0.000 3/18252 120.0 12.127 12.127 0.886 -0.000 -0.000 0.000 3/18252 130.0 11.405 11.405 0.825 -0.000 -0.000 0.000 3/18252 140.0 10.784 10.784 0.774 -0.000 -0.000 0.000 3/18252 150.0 10.241 10.241 0.730 -0.000 -0.000 0.000 3/18252 160.0 9.760 9.760 0.691 -0.000 -0.000 0.000 3/18252 170.0 9.329 9.329 0.656 -0.000 -0.000 0.000 3/18252 180.0 8.940 8.940 0.626 -0.000 -0.000 0.000 3/18252 190.0 8.584 8.584 0.598 -0.000 -0.000 0.000 3/18252 200.0 8.258 8.258 0.573 -0.000 -0.000 0.000 3/18252 210.0 7.957 7.957 0.550 -0.000 -0.000 0.000 3/18252 220.0 7.678 7.678 0.529 -0.000 -0.000 0.000 3/18252 230.0 7.417 7.417 0.510 -0.000 -0.000 0.000 3/18252 240.0 7.174 7.174 0.492 -0.000 -0.000 0.000 3/18252 250.0 6.946 6.946 0.476 -0.000 -0.000 0.000 3/18252 260.0 6.732 6.732 0.460 -0.000 -0.000 0.000 3/18252 270.0 6.530 6.530 0.445 -0.000 -0.000 0.000 3/18252 280.0 6.339 6.339 0.432 -0.000 -0.000 0.000 3/18252 290.0 6.159 6.159 0.419 -0.000 -0.000 0.000 3/18252 300.0 5.988 5.988 0.407 -0.000 -0.000 0.000 3/18252 310.0 5.827 5.827 0.395 -0.000 -0.000 0.000 3/18252 320.0 5.673 5.673 0.384 -0.000 -0.000 0.000 3/18252 330.0 5.527 5.527 0.374 -0.000 -0.000 0.000 3/18252 340.0 5.387 5.387 0.364 -0.000 -0.000 0.000 3/18252 350.0 5.255 5.255 0.355 -0.000 -0.000 0.000 3/18252 360.0 5.128 5.128 0.346 -0.000 -0.000 0.000 3/18252 370.0 5.007 5.007 0.338 -0.000 -0.000 0.000 3/18252 380.0 4.891 4.891 0.330 -0.000 -0.000 0.000 3/18252 390.0 4.781 4.781 0.322 -0.000 -0.000 0.000 3/18252 400.0 4.675 4.675 0.315 -0.000 -0.000 0.000 3/18252 410.0 4.573 4.573 0.308 -0.000 -0.000 0.000 3/18252 420.0 4.476 4.476 0.301 -0.000 -0.000 0.000 3/18252 430.0 4.382 4.382 0.295 -0.000 -0.000 0.000 3/18252 440.0 4.292 4.292 0.289 -0.000 -0.000 0.000 3/18252 450.0 4.206 4.206 0.283 -0.000 -0.000 0.000 3/18252 460.0 4.123 4.123 0.277 -0.000 -0.000 0.000 3/18252 470.0 4.043 4.043 0.271 -0.000 -0.000 0.000 3/18252 480.0 3.966 3.966 0.266 -0.000 -0.000 0.000 3/18252 490.0 3.891 3.891 0.261 -0.000 -0.000 0.000 3/18252 500.0 3.820 3.820 0.256 -0.000 -0.000 0.000 3/18252 510.0 3.751 3.751 0.252 -0.000 -0.000 0.000 3/18252 520.0 3.684 3.684 0.247 -0.000 -0.000 0.000 3/18252 530.0 3.619 3.619 0.243 -0.000 -0.000 0.000 3/18252 540.0 3.557 3.557 0.238 -0.000 -0.000 0.000 3/18252 550.0 3.497 3.497 0.234 -0.000 -0.000 0.000 3/18252 560.0 3.438 3.438 0.230 -0.000 -0.000 0.000 3/18252 570.0 3.382 3.382 0.226 -0.000 -0.000 0.000 3/18252 580.0 3.327 3.327 0.223 -0.000 -0.000 0.000 3/18252 590.0 3.274 3.274 0.219 -0.000 -0.000 0.000 3/18252 600.0 3.223 3.223 0.216 -0.000 -0.000 0.000 3/18252 610.0 3.173 3.173 0.212 -0.000 -0.000 0.000 3/18252 620.0 3.125 3.125 0.209 -0.000 -0.000 0.000 3/18252 630.0 3.078 3.078 0.206 -0.000 -0.000 0.000 3/18252 640.0 3.032 3.032 0.203 -0.000 -0.000 0.000 3/18252 650.0 2.988 2.988 0.200 -0.000 -0.000 0.000 3/18252 660.0 2.945 2.945 0.197 -0.000 -0.000 0.000 3/18252 670.0 2.903 2.903 0.194 -0.000 -0.000 0.000 3/18252 680.0 2.862 2.862 0.191 -0.000 -0.000 0.000 3/18252 690.0 2.823 2.823 0.189 -0.000 -0.000 0.000 3/18252 700.0 2.784 2.784 0.186 -0.000 -0.000 0.000 3/18252 710.0 2.747 2.747 0.184 -0.000 -0.000 0.000 3/18252 720.0 2.710 2.710 0.181 -0.000 -0.000 0.000 3/18252 730.0 2.674 2.674 0.179 -0.000 -0.000 0.000 3/18252 740.0 2.640 2.640 0.176 -0.000 -0.000 0.000 3/18252 750.0 2.606 2.606 0.174 -0.000 -0.000 0.000 3/18252 760.0 2.573 2.573 0.172 -0.000 -0.000 0.000 3/18252 770.0 2.541 2.541 0.170 -0.000 -0.000 0.000 3/18252 780.0 2.509 2.509 0.168 -0.000 -0.000 0.000 3/18252 790.0 2.479 2.479 0.166 -0.000 -0.000 0.000 3/18252 800.0 2.449 2.449 0.164 -0.000 -0.000 0.000 3/18252 810.0 2.420 2.420 0.162 -0.000 -0.000 0.000 3/18252 820.0 2.391 2.391 0.160 -0.000 -0.000 0.000 3/18252 830.0 2.363 2.363 0.158 -0.000 -0.000 0.000 3/18252 840.0 2.336 2.336 0.156 -0.000 -0.000 0.000 3/18252 850.0 2.309 2.309 0.154 -0.000 -0.000 0.000 3/18252 860.0 2.283 2.283 0.152 -0.000 -0.000 0.000 3/18252 870.0 2.258 2.258 0.151 -0.000 -0.000 0.000 3/18252 880.0 2.233 2.233 0.149 -0.000 -0.000 0.000 3/18252 890.0 2.209 2.209 0.147 -0.000 -0.000 0.000 3/18252 900.0 2.185 2.185 0.146 -0.000 -0.000 0.000 3/18252 910.0 2.162 2.162 0.144 -0.000 -0.000 0.000 3/18252 920.0 2.139 2.139 0.143 -0.000 -0.000 0.000 3/18252 930.0 2.116 2.116 0.141 -0.000 -0.000 0.000 3/18252 940.0 2.094 2.094 0.140 -0.000 -0.000 0.000 3/18252 950.0 2.073 2.073 0.138 -0.000 -0.000 0.000 3/18252 960.0 2.052 2.052 0.137 -0.000 -0.000 0.000 3/18252 970.0 2.031 2.031 0.136 -0.000 -0.000 0.000 3/18252 980.0 2.011 2.011 0.134 -0.000 -0.000 0.000 3/18252 990.0 1.991 1.991 0.133 -0.000 -0.000 0.000 3/18252 1000.0 1.972 1.972 0.132 -0.000 -0.000 0.000 3/18252 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:19:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|