----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:21:49]------------------------- 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 3.979237090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.979237090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.288866069999999 Atomic positions (fractional): *1 Sm 0.00000000000000 0.50000000000000 0.12214936910942 150.360 2 Sm 0.50000000000000 0.00000000000000 0.87785063089058 150.360 *3 I 0.00000000000000 0.50000000000000 0.67655400527252 126.904 4 I 0.50000000000000 0.00000000000000 0.32344599472748 126.904 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.979237090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.979237090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.288866069999999 Atomic positions (fractional): *1 Sm 0.00000000000000 0.50000000000000 0.12214936910942 150.360 > 1 2 Sm 0.50000000000000 0.00000000000000 0.87785063089058 150.360 > 2 *3 I 0.00000000000000 0.50000000000000 0.67655400527252 126.904 > 3 4 I 0.50000000000000 0.00000000000000 0.32344599472748 126.904 > 4 *5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.937711269999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.937711269999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.577732139999998 Atomic positions (fractional): *1 Sm 0.00000000000000 0.16666666666667 0.06107468455471 150.360 > 1 2 Sm 0.33333333333333 0.16666666666667 0.06107468455471 150.360 > 1 3 Sm 0.66666666666667 0.16666666666667 0.06107468455471 150.360 > 1 4 Sm 0.00000000000000 0.50000000000000 0.06107468455471 150.360 > 1 5 Sm 0.33333333333333 0.50000000000000 0.06107468455471 150.360 > 1 6 Sm 0.66666666666667 0.50000000000000 0.06107468455471 150.360 > 1 7 Sm 0.00000000000000 0.83333333333333 0.06107468455471 150.360 > 1 8 Sm 0.33333333333333 0.83333333333333 0.06107468455471 150.360 > 1 9 Sm 0.66666666666667 0.83333333333333 0.06107468455471 150.360 > 1 10 Sm 0.00000000000000 0.16666666666667 0.56107468455471 150.360 > 1 11 Sm 0.33333333333333 0.16666666666667 0.56107468455471 150.360 > 1 12 Sm 0.66666666666667 0.16666666666667 0.56107468455471 150.360 > 1 13 Sm 0.00000000000000 0.50000000000000 0.56107468455471 150.360 > 1 14 Sm 0.33333333333333 0.50000000000000 0.56107468455471 150.360 > 1 15 Sm 0.66666666666667 0.50000000000000 0.56107468455471 150.360 > 1 16 Sm 0.00000000000000 0.83333333333333 0.56107468455471 150.360 > 1 17 Sm 0.33333333333333 0.83333333333333 0.56107468455471 150.360 > 1 18 Sm 0.66666666666667 0.83333333333333 0.56107468455471 150.360 > 1 19 Sm 0.16666666666667 0.00000000000000 0.43892531544529 150.360 > 2 20 Sm 0.50000000000000 0.00000000000000 0.43892531544529 150.360 > 2 21 Sm 0.83333333333333 0.00000000000000 0.43892531544529 150.360 > 2 22 Sm 0.16666666666667 0.33333333333333 0.43892531544529 150.360 > 2 23 Sm 0.50000000000000 0.33333333333333 0.43892531544529 150.360 > 2 24 Sm 0.83333333333333 0.33333333333333 0.43892531544529 150.360 > 2 25 Sm 0.16666666666667 0.66666666666667 0.43892531544529 150.360 > 2 26 Sm 0.50000000000000 0.66666666666667 0.43892531544529 150.360 > 2 27 Sm 0.83333333333333 0.66666666666667 0.43892531544529 150.360 > 2 28 Sm 0.16666666666667 0.00000000000000 0.93892531544529 150.360 > 2 29 Sm 0.50000000000000 0.00000000000000 0.93892531544529 150.360 > 2 30 Sm 0.83333333333333 0.00000000000000 0.93892531544529 150.360 > 2 31 Sm 0.16666666666667 0.33333333333333 0.93892531544529 150.360 > 2 32 Sm 0.50000000000000 0.33333333333333 0.93892531544529 150.360 > 2 33 Sm 0.83333333333333 0.33333333333333 0.93892531544529 150.360 > 2 34 Sm 0.16666666666667 0.66666666666667 0.93892531544529 150.360 > 2 35 Sm 0.50000000000000 0.66666666666667 0.93892531544529 150.360 > 2 36 Sm 0.83333333333333 0.66666666666667 0.93892531544529 150.360 > 2 *37 I 0.00000000000000 0.16666666666667 0.33827700263626 126.904 > 3 38 I 0.33333333333333 0.16666666666667 0.33827700263626 126.904 > 3 39 I 0.66666666666667 0.16666666666667 0.33827700263626 126.904 > 3 40 I 0.00000000000000 0.50000000000000 0.33827700263626 126.904 > 3 41 I 0.33333333333333 0.50000000000000 0.33827700263626 126.904 > 3 42 I 0.66666666666667 0.50000000000000 0.33827700263626 126.904 > 3 43 I 0.00000000000000 0.83333333333333 0.33827700263626 126.904 > 3 44 I 0.33333333333333 0.83333333333333 0.33827700263626 126.904 > 3 45 I 0.66666666666667 0.83333333333333 0.33827700263626 126.904 > 3 46 I 0.00000000000000 0.16666666666667 0.83827700263626 126.904 > 3 47 I 0.33333333333333 0.16666666666667 0.83827700263626 126.904 > 3 48 I 0.66666666666667 0.16666666666667 0.83827700263626 126.904 > 3 49 I 0.00000000000000 0.50000000000000 0.83827700263626 126.904 > 3 50 I 0.33333333333333 0.50000000000000 0.83827700263626 126.904 > 3 51 I 0.66666666666667 0.50000000000000 0.83827700263626 126.904 > 3 52 I 0.00000000000000 0.83333333333333 0.83827700263626 126.904 > 3 53 I 0.33333333333333 0.83333333333333 0.83827700263626 126.904 > 3 54 I 0.66666666666667 0.83333333333333 0.83827700263626 126.904 > 3 55 I 0.16666666666667 0.00000000000000 0.16172299736374 126.904 > 4 56 I 0.50000000000000 0.00000000000000 0.16172299736374 126.904 > 4 57 I 0.83333333333333 0.00000000000000 0.16172299736374 126.904 > 4 58 I 0.16666666666667 0.33333333333333 0.16172299736374 126.904 > 4 59 I 0.50000000000000 0.33333333333333 0.16172299736374 126.904 > 4 60 I 0.83333333333333 0.33333333333333 0.16172299736374 126.904 > 4 61 I 0.16666666666667 0.66666666666667 0.16172299736374 126.904 > 4 62 I 0.50000000000000 0.66666666666667 0.16172299736374 126.904 > 4 63 I 0.83333333333333 0.66666666666667 0.16172299736374 126.904 > 4 64 I 0.16666666666667 0.00000000000000 0.66172299736374 126.904 > 4 65 I 0.50000000000000 0.00000000000000 0.66172299736374 126.904 > 4 66 I 0.83333333333333 0.00000000000000 0.66172299736374 126.904 > 4 67 I 0.16666666666667 0.33333333333333 0.66172299736374 126.904 > 4 68 I 0.50000000000000 0.33333333333333 0.66172299736374 126.904 > 4 69 I 0.83333333333333 0.33333333333333 0.66172299736374 126.904 > 4 70 I 0.16666666666667 0.66666666666667 0.66172299736374 126.904 > 4 71 I 0.50000000000000 0.66666666666667 0.66172299736374 126.904 > 4 72 I 0.83333333333333 0.66666666666667 0.66172299736374 126.904 > 4 *73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 5 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 5 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 5 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 5 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 5 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 5 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 5 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 5 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 5 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 5 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 5 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 5 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 5 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 5 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 5 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 5 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 5 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 5 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 6 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 6 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 6 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 6 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 6 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 6 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 6 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 6 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 6 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 6 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 6 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 6 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 6 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 6 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 6 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 6 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3096071 0.0000000 0.0000000 0.0000000 5.3096071 0.0000000 0.0000000 0.0000000 4.3000487 -------------------------- Born effective charges -------------------------- 1 Sm 4.4368288 0.0000000 0.0000000 0.0000000 4.4368288 0.0000000 0.0000000 0.0000000 2.9296116 2 Sm 4.4368288 0.0000000 0.0000000 0.0000000 4.4368288 0.0000000 0.0000000 0.0000000 2.9296116 3 I -1.4865501 0.0000000 0.0000000 0.0000000 -1.4865501 0.0000000 0.0000000 0.0000000 -0.7634936 4 I -1.4865501 0.0000000 0.0000000 0.0000000 -1.4865501 0.0000000 0.0000000 0.0000000 -0.7634936 5 O -2.9502787 0.0000000 0.0000000 0.0000000 -2.9502787 0.0000000 0.0000000 0.0000000 -2.1661180 6 O -2.9502787 0.0000000 0.0000000 0.0000000 -2.9502787 0.0000000 0.0000000 0.0000000 -2.1661180 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:21:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:21:53]------------------------- 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 3.979237090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.979237090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.288866069999999 Atomic positions (fractional): 1 Sm 0.00000000000000 0.50000000000000 0.12214936910942 150.360 2 Sm 0.50000000000000 0.00000000000000 0.87785063089058 150.360 3 I 0.00000000000000 0.50000000000000 0.67655400527252 126.904 4 I 0.50000000000000 0.00000000000000 0.32344599472748 126.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.937711269999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.937711269999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.577732139999998 Atomic positions (fractional): 1 Sm 0.00000000000000 0.16666666666667 0.06107468455471 150.360 > 1 2 Sm 0.33333333333333 0.16666666666667 0.06107468455471 150.360 > 1 3 Sm 0.66666666666667 0.16666666666667 0.06107468455471 150.360 > 1 4 Sm 0.00000000000000 0.50000000000000 0.06107468455471 150.360 > 1 5 Sm 0.33333333333333 0.50000000000000 0.06107468455471 150.360 > 1 6 Sm 0.66666666666667 0.50000000000000 0.06107468455471 150.360 > 1 7 Sm 0.00000000000000 0.83333333333333 0.06107468455471 150.360 > 1 8 Sm 0.33333333333333 0.83333333333333 0.06107468455471 150.360 > 1 9 Sm 0.66666666666667 0.83333333333333 0.06107468455471 150.360 > 1 10 Sm 0.00000000000000 0.16666666666667 0.56107468455471 150.360 > 1 11 Sm 0.33333333333333 0.16666666666667 0.56107468455471 150.360 > 1 12 Sm 0.66666666666667 0.16666666666667 0.56107468455471 150.360 > 1 13 Sm 0.00000000000000 0.50000000000000 0.56107468455471 150.360 > 1 14 Sm 0.33333333333333 0.50000000000000 0.56107468455471 150.360 > 1 15 Sm 0.66666666666667 0.50000000000000 0.56107468455471 150.360 > 1 16 Sm 0.00000000000000 0.83333333333333 0.56107468455471 150.360 > 1 17 Sm 0.33333333333333 0.83333333333333 0.56107468455471 150.360 > 1 18 Sm 0.66666666666667 0.83333333333333 0.56107468455471 150.360 > 1 19 Sm 0.16666666666667 0.00000000000000 0.43892531544529 150.360 > 19 20 Sm 0.50000000000000 0.00000000000000 0.43892531544529 150.360 > 19 21 Sm 0.83333333333333 0.00000000000000 0.43892531544529 150.360 > 19 22 Sm 0.16666666666667 0.33333333333333 0.43892531544529 150.360 > 19 23 Sm 0.50000000000000 0.33333333333333 0.43892531544529 150.360 > 19 24 Sm 0.83333333333333 0.33333333333333 0.43892531544529 150.360 > 19 25 Sm 0.16666666666667 0.66666666666667 0.43892531544529 150.360 > 19 26 Sm 0.50000000000000 0.66666666666667 0.43892531544529 150.360 > 19 27 Sm 0.83333333333333 0.66666666666667 0.43892531544529 150.360 > 19 28 Sm 0.16666666666667 0.00000000000000 0.93892531544529 150.360 > 19 29 Sm 0.50000000000000 0.00000000000000 0.93892531544529 150.360 > 19 30 Sm 0.83333333333333 0.00000000000000 0.93892531544529 150.360 > 19 31 Sm 0.16666666666667 0.33333333333333 0.93892531544529 150.360 > 19 32 Sm 0.50000000000000 0.33333333333333 0.93892531544529 150.360 > 19 33 Sm 0.83333333333333 0.33333333333333 0.93892531544529 150.360 > 19 34 Sm 0.16666666666667 0.66666666666667 0.93892531544529 150.360 > 19 35 Sm 0.50000000000000 0.66666666666667 0.93892531544529 150.360 > 19 36 Sm 0.83333333333333 0.66666666666667 0.93892531544529 150.360 > 19 37 I 0.00000000000000 0.16666666666667 0.33827700263626 126.904 > 37 38 I 0.33333333333333 0.16666666666667 0.33827700263626 126.904 > 37 39 I 0.66666666666667 0.16666666666667 0.33827700263626 126.904 > 37 40 I 0.00000000000000 0.50000000000000 0.33827700263626 126.904 > 37 41 I 0.33333333333333 0.50000000000000 0.33827700263626 126.904 > 37 42 I 0.66666666666667 0.50000000000000 0.33827700263626 126.904 > 37 43 I 0.00000000000000 0.83333333333333 0.33827700263626 126.904 > 37 44 I 0.33333333333333 0.83333333333333 0.33827700263626 126.904 > 37 45 I 0.66666666666667 0.83333333333333 0.33827700263626 126.904 > 37 46 I 0.00000000000000 0.16666666666667 0.83827700263626 126.904 > 37 47 I 0.33333333333333 0.16666666666667 0.83827700263626 126.904 > 37 48 I 0.66666666666667 0.16666666666667 0.83827700263626 126.904 > 37 49 I 0.00000000000000 0.50000000000000 0.83827700263626 126.904 > 37 50 I 0.33333333333333 0.50000000000000 0.83827700263626 126.904 > 37 51 I 0.66666666666667 0.50000000000000 0.83827700263626 126.904 > 37 52 I 0.00000000000000 0.83333333333333 0.83827700263626 126.904 > 37 53 I 0.33333333333333 0.83333333333333 0.83827700263626 126.904 > 37 54 I 0.66666666666667 0.83333333333333 0.83827700263626 126.904 > 37 55 I 0.16666666666667 0.00000000000000 0.16172299736374 126.904 > 55 56 I 0.50000000000000 0.00000000000000 0.16172299736374 126.904 > 55 57 I 0.83333333333333 0.00000000000000 0.16172299736374 126.904 > 55 58 I 0.16666666666667 0.33333333333333 0.16172299736374 126.904 > 55 59 I 0.50000000000000 0.33333333333333 0.16172299736374 126.904 > 55 60 I 0.83333333333333 0.33333333333333 0.16172299736374 126.904 > 55 61 I 0.16666666666667 0.66666666666667 0.16172299736374 126.904 > 55 62 I 0.50000000000000 0.66666666666667 0.16172299736374 126.904 > 55 63 I 0.83333333333333 0.66666666666667 0.16172299736374 126.904 > 55 64 I 0.16666666666667 0.00000000000000 0.66172299736374 126.904 > 55 65 I 0.50000000000000 0.00000000000000 0.66172299736374 126.904 > 55 66 I 0.83333333333333 0.00000000000000 0.66172299736374 126.904 > 55 67 I 0.16666666666667 0.33333333333333 0.66172299736374 126.904 > 55 68 I 0.50000000000000 0.33333333333333 0.66172299736374 126.904 > 55 69 I 0.83333333333333 0.33333333333333 0.66172299736374 126.904 > 55 70 I 0.16666666666667 0.66666666666667 0.66172299736374 126.904 > 55 71 I 0.50000000000000 0.66666666666667 0.66172299736374 126.904 > 55 72 I 0.83333333333333 0.66666666666667 0.66172299736374 126.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3096071 0.0000000 0.0000000 0.0000000 5.3096071 0.0000000 0.0000000 0.0000000 4.3000487 -------------------------- Born effective charges -------------------------- 1 Sm 4.4368288 0.0000000 0.0000000 0.0000000 4.4368288 0.0000000 0.0000000 0.0000000 2.9296116 2 Sm 4.4368288 0.0000000 0.0000000 0.0000000 4.4368288 0.0000000 0.0000000 0.0000000 2.9296116 3 I -1.4865501 0.0000000 0.0000000 0.0000000 -1.4865501 0.0000000 0.0000000 0.0000000 -0.7634936 4 I -1.4865501 0.0000000 0.0000000 0.0000000 -1.4865501 0.0000000 0.0000000 0.0000000 -0.7634936 5 O -2.9502787 0.0000000 0.0000000 0.0000000 -2.9502787 0.0000000 0.0000000 0.0000000 -2.1661180 6 O -2.9502787 0.0000000 0.0000000 0.0000000 -2.9502787 0.0000000 0.0000000 0.0000000 -2.1661180 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:21:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:21:57]------------------------- 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 3.979237090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.979237090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.288866069999999 Atomic positions (fractional): 1 Sm 0.00000000000000 0.50000000000000 0.12214936910942 150.360 2 Sm 0.50000000000000 0.00000000000000 0.87785063089058 150.360 3 I 0.00000000000000 0.50000000000000 0.67655400527252 126.904 4 I 0.50000000000000 0.00000000000000 0.32344599472748 126.904 5 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 6 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.937711269999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.937711269999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.577732139999998 Atomic positions (fractional): 1 Sm 0.00000000000000 0.16666666666667 0.06107468455471 150.360 > 1 2 Sm 0.33333333333333 0.16666666666667 0.06107468455471 150.360 > 1 3 Sm 0.66666666666667 0.16666666666667 0.06107468455471 150.360 > 1 4 Sm 0.00000000000000 0.50000000000000 0.06107468455471 150.360 > 1 5 Sm 0.33333333333333 0.50000000000000 0.06107468455471 150.360 > 1 6 Sm 0.66666666666667 0.50000000000000 0.06107468455471 150.360 > 1 7 Sm 0.00000000000000 0.83333333333333 0.06107468455471 150.360 > 1 8 Sm 0.33333333333333 0.83333333333333 0.06107468455471 150.360 > 1 9 Sm 0.66666666666667 0.83333333333333 0.06107468455471 150.360 > 1 10 Sm 0.00000000000000 0.16666666666667 0.56107468455471 150.360 > 1 11 Sm 0.33333333333333 0.16666666666667 0.56107468455471 150.360 > 1 12 Sm 0.66666666666667 0.16666666666667 0.56107468455471 150.360 > 1 13 Sm 0.00000000000000 0.50000000000000 0.56107468455471 150.360 > 1 14 Sm 0.33333333333333 0.50000000000000 0.56107468455471 150.360 > 1 15 Sm 0.66666666666667 0.50000000000000 0.56107468455471 150.360 > 1 16 Sm 0.00000000000000 0.83333333333333 0.56107468455471 150.360 > 1 17 Sm 0.33333333333333 0.83333333333333 0.56107468455471 150.360 > 1 18 Sm 0.66666666666667 0.83333333333333 0.56107468455471 150.360 > 1 19 Sm 0.16666666666667 0.00000000000000 0.43892531544529 150.360 > 19 20 Sm 0.50000000000000 0.00000000000000 0.43892531544529 150.360 > 19 21 Sm 0.83333333333333 0.00000000000000 0.43892531544529 150.360 > 19 22 Sm 0.16666666666667 0.33333333333333 0.43892531544529 150.360 > 19 23 Sm 0.50000000000000 0.33333333333333 0.43892531544529 150.360 > 19 24 Sm 0.83333333333333 0.33333333333333 0.43892531544529 150.360 > 19 25 Sm 0.16666666666667 0.66666666666667 0.43892531544529 150.360 > 19 26 Sm 0.50000000000000 0.66666666666667 0.43892531544529 150.360 > 19 27 Sm 0.83333333333333 0.66666666666667 0.43892531544529 150.360 > 19 28 Sm 0.16666666666667 0.00000000000000 0.93892531544529 150.360 > 19 29 Sm 0.50000000000000 0.00000000000000 0.93892531544529 150.360 > 19 30 Sm 0.83333333333333 0.00000000000000 0.93892531544529 150.360 > 19 31 Sm 0.16666666666667 0.33333333333333 0.93892531544529 150.360 > 19 32 Sm 0.50000000000000 0.33333333333333 0.93892531544529 150.360 > 19 33 Sm 0.83333333333333 0.33333333333333 0.93892531544529 150.360 > 19 34 Sm 0.16666666666667 0.66666666666667 0.93892531544529 150.360 > 19 35 Sm 0.50000000000000 0.66666666666667 0.93892531544529 150.360 > 19 36 Sm 0.83333333333333 0.66666666666667 0.93892531544529 150.360 > 19 37 I 0.00000000000000 0.16666666666667 0.33827700263626 126.904 > 37 38 I 0.33333333333333 0.16666666666667 0.33827700263626 126.904 > 37 39 I 0.66666666666667 0.16666666666667 0.33827700263626 126.904 > 37 40 I 0.00000000000000 0.50000000000000 0.33827700263626 126.904 > 37 41 I 0.33333333333333 0.50000000000000 0.33827700263626 126.904 > 37 42 I 0.66666666666667 0.50000000000000 0.33827700263626 126.904 > 37 43 I 0.00000000000000 0.83333333333333 0.33827700263626 126.904 > 37 44 I 0.33333333333333 0.83333333333333 0.33827700263626 126.904 > 37 45 I 0.66666666666667 0.83333333333333 0.33827700263626 126.904 > 37 46 I 0.00000000000000 0.16666666666667 0.83827700263626 126.904 > 37 47 I 0.33333333333333 0.16666666666667 0.83827700263626 126.904 > 37 48 I 0.66666666666667 0.16666666666667 0.83827700263626 126.904 > 37 49 I 0.00000000000000 0.50000000000000 0.83827700263626 126.904 > 37 50 I 0.33333333333333 0.50000000000000 0.83827700263626 126.904 > 37 51 I 0.66666666666667 0.50000000000000 0.83827700263626 126.904 > 37 52 I 0.00000000000000 0.83333333333333 0.83827700263626 126.904 > 37 53 I 0.33333333333333 0.83333333333333 0.83827700263626 126.904 > 37 54 I 0.66666666666667 0.83333333333333 0.83827700263626 126.904 > 37 55 I 0.16666666666667 0.00000000000000 0.16172299736374 126.904 > 55 56 I 0.50000000000000 0.00000000000000 0.16172299736374 126.904 > 55 57 I 0.83333333333333 0.00000000000000 0.16172299736374 126.904 > 55 58 I 0.16666666666667 0.33333333333333 0.16172299736374 126.904 > 55 59 I 0.50000000000000 0.33333333333333 0.16172299736374 126.904 > 55 60 I 0.83333333333333 0.33333333333333 0.16172299736374 126.904 > 55 61 I 0.16666666666667 0.66666666666667 0.16172299736374 126.904 > 55 62 I 0.50000000000000 0.66666666666667 0.16172299736374 126.904 > 55 63 I 0.83333333333333 0.66666666666667 0.16172299736374 126.904 > 55 64 I 0.16666666666667 0.00000000000000 0.66172299736374 126.904 > 55 65 I 0.50000000000000 0.00000000000000 0.66172299736374 126.904 > 55 66 I 0.83333333333333 0.00000000000000 0.66172299736374 126.904 > 55 67 I 0.16666666666667 0.33333333333333 0.66172299736374 126.904 > 55 68 I 0.50000000000000 0.33333333333333 0.66172299736374 126.904 > 55 69 I 0.83333333333333 0.33333333333333 0.66172299736374 126.904 > 55 70 I 0.16666666666667 0.66666666666667 0.66172299736374 126.904 > 55 71 I 0.50000000000000 0.66666666666667 0.66172299736374 126.904 > 55 72 I 0.83333333333333 0.66666666666667 0.66172299736374 126.904 > 55 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 73 76 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 73 77 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 73 78 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 73 79 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 73 80 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 73 81 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 83 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 73 84 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 73 85 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 73 86 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 73 87 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 73 88 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 73 89 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 73 90 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 73 91 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 91 100 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 91 101 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 91 102 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 91 103 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 91 104 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 91 105 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 91 106 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 91 107 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 91 108 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3096071 0.0000000 0.0000000 0.0000000 5.3096071 0.0000000 0.0000000 0.0000000 4.3000487 -------------------------- Born effective charges -------------------------- 1 Sm 4.4368288 0.0000000 0.0000000 0.0000000 4.4368288 0.0000000 0.0000000 0.0000000 2.9296116 2 Sm 4.4368288 0.0000000 0.0000000 0.0000000 4.4368288 0.0000000 0.0000000 0.0000000 2.9296116 3 I -1.4865501 0.0000000 0.0000000 0.0000000 -1.4865501 0.0000000 0.0000000 0.0000000 -0.7634936 4 I -1.4865501 0.0000000 0.0000000 0.0000000 -1.4865501 0.0000000 0.0000000 0.0000000 -0.7634936 5 O -2.9502787 0.0000000 0.0000000 0.0000000 -2.9502787 0.0000000 0.0000000 0.0000000 -2.1661180 6 O -2.9502787 0.0000000 0.0000000 0.0000000 -2.9502787 0.0000000 0.0000000 0.0000000 -2.1661180 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 299, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.657 ( -0.000 0.000 0.000) 0.000 1.657 ( 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 2.595 ( 0.000 0.000 -0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 -0.000) 0.000 3.723 ( 0.000 -0.000 0.000) 0.000 5.559 ( -0.000 0.000 0.000) 0.000 10.738 ( -0.000 0.000 -0.000) 0.000 10.738 ( 0.000 -0.000 0.000) 0.000 10.906 ( 0.000 0.000 -0.000) 0.000 14.635 ( 0.000 0.000 0.000) 0.000 14.715 ( -0.000 0.000 -0.000) 0.000 14.715 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( 15.244 0.000 0.000) 15.244 0.484 ( 23.753 0.000 0.000) 23.753 0.799 ( 39.865 0.000 0.000) 39.865 1.649 ( -0.885 0.000 0.000) 0.885 1.766 ( 10.390 0.000 0.000) 10.390 2.072 ( 2.817 0.000 0.000) 2.817 2.431 ( -7.942 0.000 0.000) 7.942 2.854 ( 13.113 0.000 0.000) 13.113 3.143 ( -6.740 0.000 0.000) 6.740 3.710 ( -1.324 0.000 0.000) 1.324 3.921 ( 17.971 0.000 0.000) 17.971 5.510 ( -4.738 0.000 0.000) 4.738 10.808 ( 7.159 0.000 0.000) 7.159 10.892 ( -1.394 0.000 0.000) 1.394 13.908 ( 8.660 0.000 0.000) 8.660 14.233 ( -26.663 0.000 0.000) 26.663 14.669 ( -4.832 0.000 0.000) 4.832 14.969 ( 11.616 0.000 0.000) 11.616 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 20.893 0.000 0.000) 20.893 0.894 ( 18.070 0.000 0.000) 18.070 1.512 ( 33.192 0.000 0.000) 33.192 1.624 ( -1.621 0.000 0.000) 1.621 2.016 ( 14.436 0.000 0.000) 14.436 2.163 ( 6.797 0.000 0.000) 6.797 2.309 ( -4.620 0.000 0.000) 4.620 3.006 ( -7.065 0.000 0.000) 7.065 3.114 ( 13.262 0.000 0.000) 13.262 3.671 ( -2.650 0.000 0.000) 2.650 4.340 ( 23.953 0.000 0.000) 23.953 5.399 ( -5.862 0.000 0.000) 5.862 10.857 ( -2.003 0.000 0.000) 2.003 11.011 ( 13.725 0.000 0.000) 13.725 13.652 ( -32.786 0.000 0.000) 32.786 14.117 ( 11.928 0.000 0.000) 11.928 14.529 ( -9.540 0.000 0.000) 9.540 15.141 ( 6.406 0.000 0.000) 6.406 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 23.463 0.000 0.000) 23.463 1.171 ( 10.608 0.000 0.000) 10.608 1.588 ( -2.089 0.000 0.000) 2.089 2.047 ( 20.192 0.000 0.000) 20.192 2.265 ( 1.605 0.000 0.000) 1.605 2.289 ( 12.927 0.000 0.000) 12.927 2.338 ( 11.164 0.000 0.000) 11.164 2.877 ( -5.965 0.000 0.000) 5.965 3.337 ( 8.792 0.000 0.000) 8.792 3.607 ( -4.000 0.000 0.000) 4.000 4.807 ( 23.512 0.000 0.000) 23.512 5.320 ( -1.305 0.000 0.000) 1.305 10.824 ( -1.203 0.000 0.000) 1.203 11.331 ( 19.133 0.000 0.000) 19.133 12.995 ( -34.419 0.000 0.000) 34.419 14.301 ( -13.986 0.000 0.000) 13.986 14.338 ( 10.513 0.000 0.000) 10.513 15.220 ( 1.752 0.000 0.000) 1.752 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 5.151 0.000 0.000) 5.151 1.483 ( 23.898 0.000 0.000) 23.898 1.545 ( -2.232 0.000 0.000) 2.232 2.191 ( 1.306 0.000 0.000) 1.306 2.468 ( 12.986 0.000 0.000) 12.986 2.473 ( 4.640 0.000 0.000) 4.640 2.578 ( 13.139 0.000 0.000) 13.139 2.807 ( 0.073 0.000 0.000) 0.073 3.416 ( -1.125 0.000 0.000) 1.125 3.516 ( -5.431 0.000 0.000) 5.431 5.223 ( 19.025 0.000 0.000) 19.025 5.371 ( 6.452 0.000 0.000) 6.452 10.822 ( 1.375 0.000 0.000) 1.375 11.740 ( 22.942 0.000 0.000) 22.942 12.350 ( -31.675 0.000 0.000) 31.675 13.991 ( -18.008 0.000 0.000) 18.008 14.518 ( 8.276 0.000 0.000) 8.276 15.210 ( -2.707 0.000 0.000) 2.707 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 2.615 0.000 0.000) 2.615 1.503 ( -2.093 0.000 0.000) 2.093 1.931 ( 22.005 0.000 0.000) 22.005 2.221 ( 2.020 0.000 0.000) 2.020 2.468 ( -3.107 0.000 0.000) 3.107 2.645 ( 4.782 0.000 0.000) 4.782 2.829 ( 12.505 0.000 0.000) 12.505 2.882 ( 5.895 0.000 0.000) 5.895 3.308 ( -9.002 0.000 0.000) 9.002 3.396 ( -7.015 0.000 0.000) 7.015 5.526 ( 12.057 0.000 0.000) 12.057 5.534 ( 9.004 0.000 0.000) 9.004 10.889 ( 5.815 0.000 0.000) 5.815 11.789 ( -25.975 0.000 0.000) 25.975 12.206 ( 24.941 0.000 0.000) 24.941 13.609 ( -21.398 0.000 0.000) 21.398 14.669 ( 7.580 0.000 0.000) 7.580 15.121 ( -6.290 0.000 0.000) 6.290 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 1.832 0.000 0.000) 1.832 1.465 ( -1.847 0.000 0.000) 1.847 2.269 ( 2.699 0.000 0.000) 2.699 2.271 ( 8.062 0.000 0.000) 8.062 2.447 ( 5.782 0.000 0.000) 5.782 2.632 ( -6.649 0.000 0.000) 6.649 2.994 ( 5.686 0.000 0.000) 5.686 3.055 ( 10.749 0.000 0.000) 10.749 3.124 ( -8.512 0.000 0.000) 8.512 3.244 ( -8.806 0.000 0.000) 8.806 5.672 ( 4.339 0.000 0.000) 4.339 5.680 ( 3.726 0.000 0.000) 3.726 11.057 ( 11.868 0.000 0.000) 11.868 11.354 ( -18.921 0.000 0.000) 18.921 12.693 ( 25.179 0.000 0.000) 25.179 13.170 ( -23.892 0.000 0.000) 23.892 14.820 ( 8.098 0.000 0.000) 8.098 14.978 ( -8.099 0.000 0.000) 8.099 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 10.914 10.914 0.000) 15.434 0.678 ( 17.278 17.278 0.000) 24.435 1.093 ( 24.890 24.890 0.000) 35.199 1.742 ( 4.129 4.129 0.000) 5.839 1.772 ( 5.367 5.367 0.000) 7.590 2.083 ( 2.003 2.003 0.000) 2.832 2.382 ( -4.354 -4.354 0.000) 6.157 2.991 ( 11.146 11.146 0.000) 15.764 3.071 ( -5.910 -5.910 0.000) 8.357 3.890 ( 8.328 8.328 0.000) 11.778 3.913 ( 7.290 7.290 0.000) 10.310 5.469 ( -3.850 -3.850 0.000) 5.445 10.683 ( -2.685 -2.685 0.000) 3.797 10.876 ( -1.621 -1.621 0.000) 2.293 14.030 ( -20.136 -20.136 0.000) 28.477 14.129 ( 14.700 14.700 0.000) 20.789 14.530 ( -9.574 -9.574 0.000) 13.540 15.119 ( 10.309 10.309 0.000) 14.579 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 19.305 5.914 0.000) 20.191 1.031 ( 17.096 12.758 0.000) 21.332 1.608 ( 26.416 9.706 0.000) 28.143 1.731 ( -1.434 10.195 0.000) 10.295 2.009 ( 14.363 -0.647 0.000) 14.378 2.164 ( 6.426 0.611 0.000) 6.455 2.300 ( -3.390 -1.099 0.000) 3.564 2.950 ( -6.246 -4.736 0.000) 7.839 3.219 ( 11.591 9.382 0.000) 14.913 3.847 ( -3.696 16.346 0.000) 16.759 4.315 ( 23.874 -2.388 0.000) 23.993 5.382 ( -4.428 -1.512 0.000) 4.679 10.767 ( 9.529 -17.403 0.000) 19.841 10.838 ( -1.619 -2.188 0.000) 2.721 13.523 ( -30.633 -13.394 0.000) 33.433 14.328 ( -11.845 -16.690 0.000) 20.466 14.396 ( 12.991 22.562 0.000) 26.035 15.293 ( 7.268 11.856 0.000) 13.906 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 22.213 3.329 0.000) 22.461 1.297 ( 10.084 12.001 0.000) 15.675 1.702 ( -1.441 10.707 0.000) 10.804 2.062 ( 18.835 2.114 0.000) 18.954 2.250 ( 1.331 -1.275 0.000) 1.843 2.281 ( 12.939 -0.734 0.000) 12.960 2.355 ( 11.014 1.284 0.000) 11.089 2.837 ( -5.150 -3.448 0.000) 6.198 3.405 ( 6.701 6.182 0.000) 9.117 3.760 ( -5.294 14.334 0.000) 15.280 4.783 ( 23.630 -2.278 0.000) 23.740 5.332 ( 0.024 1.310 0.000) 1.310 10.789 ( -1.581 -3.950 0.000) 4.254 11.048 ( 17.436 -23.212 0.000) 29.032 12.896 ( -33.249 -10.198 0.000) 34.778 14.062 ( -15.762 -20.973 0.000) 26.236 14.625 ( 10.576 24.823 0.000) 26.982 15.393 ( 3.080 14.342 0.000) 14.669 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 4.580 11.108 0.000) 12.015 1.455 ( 17.299 1.112 0.000) 17.335 1.702 ( 4.026 11.876 0.000) 12.540 2.203 ( 1.218 1.336 0.000) 1.808 2.448 ( 13.730 -1.723 0.000) 13.838 2.466 ( 4.682 -0.670 0.000) 4.729 2.593 ( 12.778 1.168 0.000) 12.832 2.781 ( 0.720 -2.218 0.000) 2.332 3.450 ( -2.247 3.244 0.000) 3.946 3.644 ( -6.695 12.081 0.000) 13.812 5.202 ( 19.271 -1.922 0.000) 19.367 5.399 ( 6.661 2.832 0.000) 7.238 10.780 ( 0.993 -4.451 0.000) 4.561 11.432 ( 21.908 -26.952 0.000) 34.733 12.269 ( -30.901 -8.289 0.000) 31.994 13.720 ( -19.585 -24.237 0.000) 31.161 14.805 ( 8.220 25.346 0.000) 26.645 15.411 ( -1.222 17.062 0.000) 17.106 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 2.165 10.215 0.000) 10.442 1.572 ( -0.276 6.825 0.000) 6.830 1.985 ( 19.945 5.492 0.000) 20.688 2.232 ( 2.030 1.200 0.000) 2.359 2.464 ( -2.911 -0.396 0.000) 2.938 2.639 ( 5.331 -0.570 0.000) 5.361 2.838 ( 12.185 0.756 0.000) 12.208 2.863 ( 5.949 -1.579 0.000) 6.155 3.337 ( -8.295 3.029 0.000) 8.831 3.502 ( -7.977 10.017 0.000) 12.805 5.512 ( 12.428 -1.343 0.000) 12.500 5.555 ( 8.327 2.195 0.000) 8.611 10.840 ( 5.505 -5.049 0.000) 7.470 11.721 ( -25.458 -7.033 0.000) 26.412 11.882 ( 24.388 -28.898 0.000) 37.813 13.309 ( -22.692 -26.898 0.000) 35.191 14.953 ( 7.311 25.171 0.000) 26.211 15.351 ( -4.819 19.822 0.000) 20.400 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 1.421 9.469 0.000) 9.575 1.553 ( -1.289 8.628 0.000) 8.723 2.281 ( 2.819 1.242 0.000) 3.081 2.298 ( 6.279 2.732 0.000) 6.847 2.449 ( 6.803 0.241 0.000) 6.807 2.635 ( -6.170 0.319 0.000) 6.178 2.969 ( 4.763 -1.859 0.000) 5.113 3.016 ( 3.215 -2.135 0.000) 3.860 3.216 ( -0.104 7.414 0.000) 7.415 3.338 ( -8.742 8.668 0.000) 12.310 5.674 ( 4.268 -0.484 0.000) 4.296 5.678 ( 3.600 0.750 0.000) 3.678 11.003 ( 11.582 -5.590 0.000) 12.860 11.294 ( -18.567 -6.194 0.000) 19.573 12.365 ( 25.267 -29.505 0.000) 38.846 12.850 ( -24.671 -28.772 0.000) 37.901 15.095 ( 7.375 24.200 0.000) 25.299 15.235 ( -6.895 22.335 0.000) 23.375 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 14.819 14.819 0.000) 20.958 1.323 ( 15.867 15.867 0.000) 22.440 1.853 ( 14.268 14.268 0.000) 20.178 1.948 ( 6.155 6.155 0.000) 8.705 2.020 ( 6.925 6.925 0.000) 9.793 2.210 ( 4.659 4.659 0.000) 6.589 2.272 ( -1.234 -1.234 0.000) 1.745 2.854 ( -4.936 -4.936 0.000) 6.981 3.410 ( 8.949 8.949 0.000) 12.656 4.163 ( 4.837 4.837 0.000) 6.840 4.322 ( 13.326 13.326 0.000) 18.846 5.357 ( -0.594 -0.594 0.000) 0.839 10.537 ( -4.921 -4.921 0.000) 6.959 10.789 ( -2.573 -2.573 0.000) 3.639 13.145 ( -24.829 -24.829 0.000) 35.113 13.978 ( -18.902 -18.902 0.000) 26.732 14.814 ( 19.108 19.108 0.000) 27.023 15.515 ( 10.319 10.319 0.000) 14.593 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 19.312 10.639 0.000) 22.049 1.583 ( 9.883 16.411 0.000) 19.158 1.953 ( -0.793 14.252 0.000) 14.274 2.133 ( 14.915 3.895 0.000) 15.415 2.242 ( -0.547 2.140 0.000) 2.208 2.264 ( 12.842 -0.928 0.000) 12.876 2.380 ( 11.197 1.507 0.000) 11.298 2.767 ( -3.715 -3.464 0.000) 5.079 3.531 ( 3.067 5.697 0.000) 6.470 4.082 ( -7.246 16.312 0.000) 17.849 4.743 ( 23.413 -0.376 0.000) 23.416 5.378 ( 3.195 3.694 0.000) 4.883 10.551 ( 4.439 -18.081 0.000) 18.618 10.766 ( 1.609 -5.185 0.000) 5.429 12.607 ( -29.747 -19.368 0.000) 35.496 13.597 ( -20.665 -25.745 0.000) 33.013 15.124 ( 13.184 24.262 0.000) 27.612 15.678 ( 6.402 13.970 0.000) 15.367 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 17.006 8.103 0.000) 18.837 1.705 ( 3.537 15.999 0.000) 16.385 1.961 ( 2.854 14.333 0.000) 14.615 2.242 ( 0.653 2.270 0.000) 2.362 2.423 ( 14.025 -0.057 0.000) 14.025 2.449 ( 4.869 -0.983 0.000) 4.967 2.616 ( 12.612 1.371 0.000) 12.686 2.738 ( 1.937 -1.956 0.000) 2.752 3.523 ( -3.591 3.761 0.000) 5.200 3.922 ( -9.078 14.945 0.000) 17.486 5.165 ( 19.682 -1.157 0.000) 19.716 5.480 ( 6.897 5.473 0.000) 8.805 10.620 ( 2.391 -14.212 0.000) 14.412 10.922 ( 14.448 -20.245 0.000) 24.872 12.034 ( -28.694 -15.811 0.000) 32.762 13.173 ( -23.212 -30.570 0.000) 38.384 15.336 ( 9.061 26.888 0.000) 28.374 15.760 ( 2.132 17.655 0.000) 17.783 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 3.749 10.804 0.000) 11.436 1.748 ( 1.289 15.033 0.000) 15.088 2.136 ( 14.831 9.723 0.000) 17.734 2.267 ( 1.910 2.328 0.000) 3.011 2.455 ( -2.445 -0.451 0.000) 2.486 2.626 ( 6.109 -0.671 0.000) 6.146 2.834 ( 6.281 -1.091 0.000) 6.375 2.856 ( 11.426 1.312 0.000) 11.501 3.419 ( -5.872 5.120 0.000) 7.791 3.736 ( -10.110 12.877 0.000) 16.371 5.487 ( 13.248 -0.780 0.000) 13.271 5.618 ( 6.583 4.279 0.000) 7.852 10.686 ( 5.275 -11.399 0.000) 12.560 11.274 ( 21.138 -30.211 0.000) 36.872 11.520 ( -24.017 -13.546 0.000) 27.574 12.703 ( -25.228 -33.744 0.000) 42.132 15.487 ( 6.868 27.576 0.000) 28.419 15.764 ( -1.615 21.210 0.000) 21.271 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.588 14.242 0.000) 14.254 1.771 ( -0.010 13.216 0.000) 13.216 2.314 ( 2.885 2.102 0.000) 3.570 2.365 ( -0.165 3.496 0.000) 3.500 2.465 ( 10.887 1.957 0.000) 11.062 2.644 ( -4.576 0.585 0.000) 4.613 2.942 ( 4.514 -0.680 0.000) 4.565 2.991 ( 1.006 -0.253 0.000) 1.038 3.381 ( 4.033 9.133 0.000) 9.984 3.537 ( -10.115 11.017 0.000) 14.956 5.670 ( 5.589 0.298 0.000) 5.597 5.705 ( 1.750 2.091 0.000) 2.726 10.841 ( 10.973 -11.299 0.000) 15.750 11.116 ( -17.620 -12.095 0.000) 21.372 11.719 ( 24.469 -34.351 0.000) 42.174 12.207 ( -25.787 -35.199 0.000) 43.634 15.608 ( 5.693 26.635 0.000) 27.236 15.705 ( -4.223 24.358 0.000) 24.721 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 15.690 15.690 0.000) 22.189 1.880 ( 12.470 12.470 0.000) 17.635 2.178 ( 2.882 2.882 0.000) 4.076 2.193 ( 6.249 6.249 0.000) 8.837 2.277 ( 5.966 5.966 0.000) 8.437 2.346 ( 5.397 5.397 0.000) 7.633 2.452 ( 7.967 7.967 0.000) 11.267 2.711 ( -2.008 -2.008 0.000) 2.840 3.599 ( 1.176 1.176 0.000) 1.664 4.256 ( -0.075 -0.075 0.000) 0.106 4.865 ( 14.094 14.094 0.000) 19.932 5.474 ( 6.080 6.080 0.000) 8.598 10.305 ( -6.746 -6.746 0.000) 9.541 10.694 ( -2.355 -2.355 0.000) 3.331 12.169 ( -25.070 -25.070 0.000) 35.454 13.091 ( -26.427 -26.427 0.000) 37.374 15.525 ( 17.153 17.153 0.000) 24.258 15.913 ( 10.155 10.155 0.000) 14.361 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 15.362 12.612 0.000) 19.876 2.015 ( 2.655 15.236 0.000) 15.466 2.229 ( 1.943 12.632 0.000) 12.781 2.265 ( 3.981 0.074 0.000) 3.982 2.431 ( 4.915 -0.820 0.000) 4.983 2.464 ( 8.299 3.611 0.000) 9.051 2.666 ( 12.648 4.718 0.000) 13.499 2.716 ( 3.521 0.092 0.000) 3.522 3.581 ( -2.731 1.993 0.000) 3.380 4.150 ( -8.898 6.958 0.000) 11.295 5.196 ( 17.739 5.312 0.000) 18.517 5.602 ( 6.688 6.819 0.000) 9.551 10.275 ( 2.823 -16.724 0.000) 16.961 10.690 ( 2.540 -7.176 0.000) 7.612 11.672 ( -25.574 -21.160 0.000) 33.193 12.576 ( -26.924 -30.728 0.000) 40.855 15.795 ( 11.122 20.249 0.000) 23.103 16.067 ( 5.742 13.777 0.000) 14.926 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 6.634 12.345 0.000) 14.015 2.041 ( 0.651 14.536 0.000) 14.551 2.315 ( 1.931 2.461 0.000) 3.128 2.333 ( 9.293 9.483 0.000) 13.277 2.450 ( -1.520 0.168 0.000) 1.529 2.616 ( 5.718 -0.355 0.000) 5.729 2.833 ( 7.087 1.436 0.000) 7.231 2.904 ( 10.759 4.171 0.000) 11.539 3.520 ( -2.427 4.913 0.000) 5.479 3.951 ( -11.156 8.380 0.000) 13.953 5.502 ( 13.255 2.796 0.000) 13.547 5.715 ( 4.591 5.565 0.000) 7.214 10.383 ( 7.683 -18.919 0.000) 20.419 10.817 ( 10.994 -16.712 0.000) 20.004 11.207 ( -21.999 -18.473 0.000) 28.726 12.054 ( -26.881 -32.721 0.000) 42.347 15.969 ( 7.107 21.713 0.000) 22.847 16.137 ( 1.667 17.073 0.000) 17.154 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 1.203 13.759 0.000) 13.812 2.047 ( -0.007 14.302 0.000) 14.302 2.355 ( 2.302 1.948 0.000) 3.016 2.403 ( -2.579 0.687 0.000) 2.669 2.538 ( 9.576 4.790 0.000) 10.707 2.655 ( -1.977 0.467 0.000) 2.031 2.957 ( 5.410 2.776 0.000) 6.081 3.020 ( 0.321 3.577 0.000) 3.591 3.548 ( 6.336 7.701 0.000) 9.973 3.731 ( -11.215 8.361 0.000) 13.989 5.696 ( 6.707 2.620 0.000) 7.201 5.762 ( -0.213 3.762 0.000) 3.768 10.565 ( 11.373 -17.011 0.000) 20.462 10.833 ( -16.557 -16.890 0.000) 23.652 11.116 ( 19.527 -26.789 0.000) 33.150 11.550 ( -24.798 -31.868 0.000) 40.380 16.078 ( 4.319 21.470 0.000) 21.900 16.136 ( -1.645 19.777 0.000) 19.845 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 12.875 12.875 0.000) 18.209 2.263 ( 7.429 7.429 0.000) 10.507 2.264 ( 2.281 2.281 0.000) 3.227 2.416 ( 5.158 5.158 0.000) 7.294 2.422 ( 1.069 1.069 0.000) 1.512 2.530 ( 3.506 3.506 0.000) 4.958 2.765 ( 5.478 5.478 0.000) 7.747 2.818 ( 10.453 10.453 0.000) 14.783 3.599 ( 0.090 0.090 0.000) 0.127 4.172 ( -3.908 -3.908 0.000) 5.527 5.371 ( 11.671 11.671 0.000) 16.505 5.730 ( 6.045 6.045 0.000) 8.549 10.055 ( -5.605 -5.605 0.000) 7.926 10.589 ( -3.362 -3.362 0.000) 4.755 11.243 ( -22.455 -22.455 0.000) 31.756 11.996 ( -29.164 -29.164 0.000) 41.244 16.118 ( 13.316 13.316 0.000) 18.831 16.287 ( 9.018 9.018 0.000) 12.753 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 7.106 11.284 0.000) 13.335 2.274 ( 0.886 8.021 0.000) 8.070 2.371 ( 2.337 4.480 0.000) 5.053 2.424 ( -0.102 0.471 0.000) 0.482 2.508 ( 4.841 4.934 0.000) 6.912 2.612 ( 4.282 0.051 0.000) 4.282 2.910 ( 8.441 6.747 0.000) 10.807 3.027 ( 9.658 8.283 0.000) 12.724 3.599 ( 0.677 3.214 0.000) 3.285 4.038 ( -9.123 0.561 0.000) 9.140 5.599 ( 10.961 6.942 0.000) 12.975 5.822 ( 3.245 5.178 0.000) 6.111 10.054 ( 4.999 -13.118 0.000) 14.038 10.571 ( 1.998 -9.884 0.000) 10.084 10.830 ( -19.725 -19.747 0.000) 27.911 11.455 ( -26.440 -28.997 0.000) 39.242 16.320 ( 7.855 14.694 0.000) 16.662 16.417 ( 4.417 11.763 0.000) 12.565 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 1.540 11.093 0.000) 11.199 2.291 ( 0.524 9.695 0.000) 9.709 2.394 ( 0.727 2.918 0.000) 3.007 2.411 ( -0.997 0.531 0.000) 1.130 2.612 ( 4.783 2.572 0.000) 5.430 2.660 ( 0.143 0.070 0.000) 0.159 3.061 ( 6.595 7.865 0.000) 10.264 3.132 ( 0.385 7.865 0.000) 7.874 3.667 ( 6.916 4.390 0.000) 8.192 3.844 ( -10.373 3.160 0.000) 10.843 5.771 ( 6.467 4.874 0.000) 8.098 5.844 ( -1.192 4.550 0.000) 4.704 10.223 ( 11.789 -16.591 0.000) 20.353 10.489 ( -15.585 -17.705 0.000) 23.587 10.689 ( 10.730 -18.114 0.000) 21.054 10.994 ( -20.519 -25.566 0.000) 32.782 16.429 ( 3.591 14.849 0.000) 15.277 16.461 ( 0.283 13.793 0.000) 13.796 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( 1.718 1.718 0.000) 2.429 2.377 ( 4.457 4.457 0.000) 6.303 2.435 ( 1.978 1.978 0.000) 2.798 2.478 ( 3.920 3.920 0.000) 5.543 2.583 ( 3.369 3.369 0.000) 4.764 2.627 ( 1.764 1.764 0.000) 2.495 3.075 ( 9.333 9.333 0.000) 13.199 3.200 ( 8.538 8.538 0.000) 12.074 3.648 ( 2.279 2.279 0.000) 3.223 3.987 ( -5.244 -5.244 0.000) 7.416 5.746 ( 7.578 7.578 0.000) 10.717 5.903 ( 2.889 2.889 0.000) 4.085 9.910 ( -1.630 -1.630 0.000) 2.305 10.424 ( -5.124 -5.124 0.000) 7.246 10.472 ( -16.731 -16.731 0.000) 23.661 10.940 ( -23.872 -23.872 0.000) 33.760 16.542 ( 8.495 8.495 0.000) 12.013 16.593 ( 6.506 6.506 0.000) 9.200 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 1.232 1.189 0.000) 1.712 2.393 ( -0.638 0.598 0.000) 0.875 2.486 ( 1.848 6.556 0.000) 6.811 2.506 ( -0.196 6.157 0.000) 6.160 2.646 ( 2.570 1.283 0.000) 2.872 2.662 ( 0.940 0.339 0.000) 0.999 3.238 ( 6.770 9.572 0.000) 11.724 3.303 ( 0.943 8.958 0.000) 9.008 3.718 ( 5.670 1.153 0.000) 5.786 3.856 ( -7.715 -1.633 0.000) 7.886 5.870 ( 4.833 4.952 0.000) 6.920 5.925 ( -0.795 3.446 0.000) 3.536 9.979 ( 8.126 -7.877 0.000) 11.318 10.189 ( -12.818 -12.598 0.000) 17.972 10.394 ( 2.768 -12.447 0.000) 12.751 10.559 ( -14.655 -19.329 0.000) 24.256 16.655 ( 3.238 8.569 0.000) 9.160 16.670 ( 1.583 7.904 0.000) 8.061 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 0.477 0.477 0.000) 0.675 2.394 ( -0.179 -0.179 0.000) 0.253 2.569 ( 1.977 1.977 0.000) 2.796 2.576 ( 1.253 1.253 0.000) 1.772 2.671 ( 1.172 1.172 0.000) 1.657 2.676 ( 0.708 0.708 0.000) 1.002 3.399 ( 6.209 6.209 0.000) 8.781 3.435 ( 3.254 3.254 0.000) 4.601 3.733 ( 1.487 1.487 0.000) 2.103 3.795 ( -4.112 -4.112 0.000) 5.815 5.947 ( 2.669 2.669 0.000) 3.775 5.967 ( 0.649 0.649 0.000) 0.918 9.924 ( 1.702 1.702 0.000) 2.408 10.009 ( -6.453 -6.453 0.000) 9.125 10.224 ( -4.239 -4.239 0.000) 5.996 10.270 ( -9.454 -9.454 0.000) 13.370 16.765 ( 2.921 2.921 0.000) 4.131 16.770 ( 2.416 2.416 0.000) 3.417 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 0.000 0.000 9.283) 9.283 0.225 ( -0.000 -0.000 9.283) 9.283 0.314 ( -0.000 0.000 12.940) 12.940 1.617 ( 0.000 0.000 -3.181) 3.181 1.617 ( 0.000 -0.000 -3.181) 3.181 2.069 ( 0.000 0.000 1.682) 1.682 2.069 ( 0.000 0.000 1.682) 1.682 2.549 ( -0.000 0.000 -3.739) 3.739 3.497 ( -0.000 0.000 1.304) 1.304 3.722 ( 0.000 0.000 -0.088) 0.088 3.722 ( 0.000 0.000 -0.088) 0.088 5.562 ( 0.000 0.000 0.238) 0.238 10.741 ( 0.000 0.000 0.232) 0.232 10.741 ( -0.000 0.000 0.232) 0.232 10.905 ( 0.000 0.000 -0.065) 0.065 14.715 ( 0.000 -0.000 0.009) 0.009 14.715 ( -0.000 -0.000 0.009) 0.009 16.191 ( 0.000 0.000 0.079) 0.079 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 6.975 0.000 7.740) 10.419 0.537 ( 21.746 0.000 4.175) 22.143 0.830 ( 37.751 0.000 2.418) 37.829 1.610 ( -0.709 0.000 -3.087) 3.167 1.753 ( 11.558 0.000 -1.598) 11.668 2.092 ( 2.531 0.000 1.486) 2.935 2.314 ( 4.223 0.000 -7.711) 8.792 2.613 ( 12.660 0.000 -8.654) 15.335 3.272 ( -11.377 0.000 4.079) 12.086 3.709 ( -1.310 0.000 -0.077) 1.312 3.991 ( 19.349 0.000 3.601) 19.681 5.500 ( -4.967 0.000 -0.417) 4.984 10.810 ( 7.118 0.000 0.199) 7.121 10.892 ( -1.318 0.000 -0.031) 1.319 12.244 ( 86.678 0.000 -52.694) 101.439 14.612 ( -14.877 0.000 2.050) 15.017 14.669 ( -4.831 0.000 0.011) 4.831 15.592 ( -35.938 0.000 19.969) 41.114 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 18.148 0.000 0.701) 18.162 0.928 ( 17.625 0.000 2.835) 17.851 1.517 ( 32.054 0.000 0.319) 32.055 1.590 ( -1.298 0.000 -2.793) 3.080 2.019 ( 14.981 0.000 0.166) 14.982 2.175 ( 6.363 0.000 0.959) 6.435 2.285 ( -2.465 0.000 -1.767) 3.033 2.895 ( 11.061 0.000 -8.251) 13.799 3.114 ( -3.448 0.000 0.340) 3.465 3.671 ( -2.628 0.000 -0.048) 2.628 4.417 ( 23.766 0.000 5.361) 24.363 5.393 ( -5.472 0.000 -0.425) 5.488 10.859 ( -1.931 0.000 0.096) 1.933 11.012 ( 13.660 0.000 0.114) 13.661 13.344 ( 25.405 0.000 -20.565) 32.686 14.114 ( -24.139 0.000 0.064) 24.139 14.529 ( -9.541 0.000 0.011) 9.541 15.257 ( -3.913 0.000 6.621) 7.691 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 22.652 0.000 -1.806) 22.724 1.198 ( 10.241 0.000 2.331) 10.503 1.561 ( -1.678 0.000 -2.292) 2.841 2.019 ( 17.605 0.000 -2.274) 17.752 2.267 ( 6.923 0.000 1.070) 7.005 2.320 ( 11.233 0.000 1.738) 11.367 2.343 ( 10.865 0.000 0.389) 10.872 2.889 ( -5.947 0.000 1.155) 6.058 3.240 ( 9.990 0.000 -7.651) 12.583 3.607 ( -3.980 0.000 -0.014) 3.980 4.875 ( 22.845 0.000 5.099) 23.407 5.320 ( -1.212 0.000 -0.034) 1.213 10.825 ( -1.234 0.000 0.140) 1.242 11.331 ( 19.069 0.000 0.011) 19.069 13.061 ( -35.202 0.000 5.901) 35.693 14.189 ( 16.746 0.000 -12.041) 20.625 14.301 ( -13.994 0.000 0.005) 13.994 15.237 ( -0.302 0.000 1.080) 1.121 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 4.688 0.000 1.676) 4.978 1.452 ( 23.684 0.000 -2.474) 23.813 1.527 ( -1.811 0.000 -1.642) 2.444 2.172 ( 2.939 0.000 -1.561) 3.328 2.462 ( 8.992 0.000 0.934) 9.041 2.530 ( 8.320 0.000 3.181) 8.907 2.579 ( 13.035 0.000 0.093) 13.035 2.799 ( -1.377 0.000 -0.626) 1.513 3.355 ( 0.939 0.000 -4.874) 4.963 3.516 ( -5.419 0.000 0.012) 5.419 5.274 ( 17.798 0.000 3.967) 18.234 5.371 ( 6.643 0.000 -0.029) 6.643 10.822 ( 1.199 0.000 -0.018) 1.199 11.739 ( 22.899 0.000 -0.073) 22.900 12.379 ( -33.570 0.000 2.404) 33.656 13.991 ( -18.026 0.000 -0.015) 18.026 14.464 ( 11.558 0.000 -4.361) 12.353 15.208 ( -3.034 0.000 -0.163) 3.038 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 2.182 0.000 0.915) 2.366 1.492 ( -1.718 0.000 -0.967) 1.971 1.898 ( 21.993 0.000 -2.482) 22.133 2.227 ( 3.250 0.000 0.194) 3.255 2.488 ( -3.758 0.000 1.969) 4.243 2.649 ( 3.032 0.000 0.017) 3.032 2.829 ( 12.486 0.000 0.010) 12.486 2.869 ( 6.523 0.000 -0.983) 6.597 3.283 ( -7.335 0.000 -1.963) 7.593 3.397 ( -7.014 0.000 0.021) 7.014 5.524 ( 9.643 0.000 0.065) 9.643 5.569 ( 10.705 0.000 2.551) 11.005 10.884 ( 5.564 0.000 -0.362) 5.576 11.791 ( -26.879 0.000 0.193) 26.879 12.205 ( 24.928 0.000 -0.117) 24.928 13.609 ( -21.423 0.000 -0.049) 21.423 14.655 ( 8.775 0.000 -1.091) 8.843 15.118 ( -6.177 0.000 -0.210) 6.181 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 1.473 0.000 0.238) 1.492 1.461 ( -1.511 0.000 -0.355) 1.552 2.244 ( 9.958 0.000 -0.599) 9.976 2.309 ( 4.144 0.000 1.636) 4.455 2.429 ( 2.551 0.000 -1.098) 2.778 2.608 ( -7.712 0.000 -2.170) 8.011 2.994 ( 6.247 0.000 0.070) 6.248 3.055 ( 10.754 0.000 0.004) 10.754 3.125 ( -7.768 0.000 0.014) 7.768 3.244 ( -8.813 0.000 0.016) 8.813 5.675 ( 5.141 0.000 0.420) 5.158 5.701 ( 2.699 0.000 1.501) 3.088 11.049 ( 11.731 0.000 -0.690) 11.751 11.346 ( -19.152 0.000 -0.651) 19.163 12.692 ( 25.190 0.000 -0.118) 25.190 13.169 ( -23.916 0.000 -0.089) 23.917 14.819 ( 8.362 0.000 -0.059) 8.362 14.978 ( -7.992 0.000 0.009) 7.992 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 6.590 6.590 4.247) 10.242 0.714 ( 16.420 16.420 2.849) 23.395 1.112 ( 23.879 23.879 1.512) 33.804 1.696 ( 3.909 3.909 -3.564) 6.577 1.774 ( 6.321 6.321 -0.139) 8.941 2.106 ( 2.021 2.021 1.663) 3.307 2.326 ( -1.527 -1.527 -4.266) 4.781 2.751 ( 12.669 12.669 -11.220) 21.140 3.166 ( -7.132 -7.132 2.566) 10.407 3.893 ( 8.477 8.477 0.206) 11.990 4.000 ( 7.790 7.790 5.205) 12.185 5.461 ( -3.685 -3.685 -0.526) 5.238 10.686 ( -2.603 -2.603 0.173) 3.686 10.878 ( -1.581 -1.581 0.216) 2.247 12.974 ( 49.106 49.106 -42.461) 81.399 14.508 ( -16.903 -16.903 5.131) 24.449 14.529 ( -9.619 -9.619 -0.071) 13.603 15.411 ( -9.395 -9.395 13.999) 19.300 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 17.437 4.632 -0.556) 18.050 1.058 ( 16.982 12.258 2.264) 21.066 1.606 ( 24.979 9.027 -0.229) 26.562 1.700 ( -0.745 10.226 -2.666) 10.594 2.013 ( 14.809 -0.254 0.528) 14.821 2.183 ( 6.166 1.046 1.383) 6.405 2.279 ( -2.088 -0.886 -1.670) 2.817 2.935 ( 0.125 -0.093 -1.894) 1.901 3.119 ( 7.185 5.087 -6.236) 10.788 3.871 ( -4.116 18.164 1.423) 18.679 4.380 ( 23.736 -3.641 4.712) 24.472 5.379 ( -4.126 -1.316 -0.263) 4.338 10.771 ( 10.171 -17.126 0.175) 19.920 10.837 ( -2.334 -2.137 0.169) 3.169 13.508 ( -7.853 2.197 -1.308) 8.259 14.189 ( 2.371 12.884 -12.731) 18.268 14.339 ( -10.970 -15.490 -0.412) 18.985 15.361 ( 1.817 8.781 3.976) 9.809 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 21.710 2.913 -2.234) 22.018 1.322 ( 9.916 11.803 2.130) 15.562 1.676 ( -1.085 10.765 -2.174) 11.036 2.032 ( 16.662 1.974 -2.352) 16.943 2.251 ( 5.606 -1.482 0.895) 5.867 2.315 ( 11.427 -0.423 1.858) 11.585 2.357 ( 11.014 1.119 0.225) 11.073 2.849 ( -5.560 -3.462 1.167) 6.653 3.312 ( 8.620 6.886 -7.117) 13.129 3.774 ( -5.747 15.509 0.931) 16.566 4.841 ( 23.095 -3.274 4.422) 23.741 5.332 ( 0.050 1.340 0.002) 1.341 10.794 ( -1.737 -3.520 0.317) 3.938 11.046 ( 17.502 -23.445 -0.090) 29.257 12.963 ( -35.355 -10.572 5.704) 37.340 14.061 ( -15.695 -20.962 -0.091) 26.187 14.494 ( 16.412 26.514 -10.517) 32.908 15.406 ( 1.776 13.961 0.757) 14.094 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 14.865 2.990 -1.786) 15.268 1.461 ( 7.418 9.197 1.216) 11.878 1.678 ( 3.521 11.830 -1.940) 12.495 2.185 ( 2.869 1.497 -1.456) 3.549 2.444 ( 10.621 -1.691 0.776) 10.782 2.516 ( 7.660 -0.953 3.008) 8.285 2.593 ( 12.494 0.954 -0.023) 12.530 2.774 ( -0.606 -2.213 -0.648) 2.384 3.396 ( -0.265 4.033 -4.147) 5.791 3.650 ( -7.048 12.604 0.427) 14.447 5.247 ( 18.392 -2.569 3.518) 18.901 5.398 ( 6.681 2.804 -0.082) 7.246 10.781 ( 0.782 -4.309 0.074) 4.380 11.431 ( 21.931 -26.939 -0.061) 34.737 12.295 ( -32.638 -8.611 2.130) 33.822 13.718 ( -19.601 -24.317 -0.118) 31.233 14.757 ( 11.003 25.863 -3.892) 28.374 15.411 ( -1.444 17.160 -0.047) 17.221 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 1.865 9.969 0.730) 10.168 1.565 ( 0.044 7.182 -0.669) 7.213 1.951 ( 19.858 5.422 -2.520) 20.739 2.239 ( 3.269 1.304 0.246) 3.528 2.484 ( -3.507 -0.321 2.010) 4.055 2.643 ( 3.698 -0.613 0.022) 3.749 2.833 ( 11.653 0.234 -0.437) 11.664 2.853 ( 7.126 -1.206 -0.709) 7.262 3.317 ( -6.808 3.475 -1.559) 7.801 3.503 ( -8.160 10.137 0.098) 13.014 5.533 ( 10.798 -0.229 1.350) 10.884 5.564 ( 9.368 0.725 0.988) 9.448 10.837 ( 5.254 -4.958 -0.292) 7.230 11.722 ( -26.199 -7.101 0.149) 27.144 11.882 ( 24.332 -28.795 -0.031) 37.699 13.308 ( -22.675 -26.948 -0.117) 35.219 14.939 ( 8.361 25.180 -1.093) 26.555 15.349 ( -4.759 19.935 -0.091) 20.495 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 1.149 9.457 0.230) 9.530 1.551 ( -1.039 8.795 -0.211) 8.858 2.266 ( 8.319 2.091 -0.347) 8.585 2.330 ( 4.306 2.196 1.619) 5.098 2.430 ( 3.437 0.095 -1.206) 3.643 2.613 ( -7.177 0.480 -2.033) 7.475 2.969 ( 5.285 -1.856 0.093) 5.602 3.016 ( 3.610 -2.173 -0.007) 4.214 3.216 ( 0.147 7.392 -0.014) 7.394 3.337 ( -8.763 8.640 -0.035) 12.306 5.680 ( 4.494 0.494 0.517) 4.551 5.695 ( 3.185 -0.432 1.240) 3.445 10.996 ( 11.448 -5.495 -0.613) 12.713 11.287 ( -18.768 -6.118 -0.591) 19.749 12.364 ( 25.252 -29.437 -0.044) 38.784 12.849 ( -24.643 -28.760 -0.079) 37.874 15.093 ( 7.657 24.120 -0.143) 25.306 15.235 ( -6.867 22.339 0.012) 23.371 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 14.143 14.143 -2.245) 20.127 1.345 ( 15.804 15.804 1.812) 22.423 1.835 ( 13.370 13.370 -1.263) 18.951 1.897 ( 6.209 6.209 -3.928) 9.619 2.056 ( 7.644 7.644 2.706) 11.144 2.232 ( 4.559 4.559 1.536) 6.628 2.257 ( -0.752 -0.752 -1.226) 1.623 2.869 ( -4.769 -4.769 1.367) 6.881 3.302 ( 10.536 10.536 -7.936) 16.882 4.244 ( 4.162 4.162 5.665) 8.169 4.329 ( 13.346 13.346 0.523) 18.881 5.356 ( -0.488 -0.488 -0.019) 0.690 10.548 ( -4.671 -4.671 0.823) 6.656 10.787 ( -2.767 -2.767 -0.111) 3.914 13.232 ( -25.683 -25.683 7.451) 37.077 13.975 ( -18.927 -18.927 -0.196) 26.768 14.633 ( 24.272 24.272 -14.362) 37.209 15.539 ( 8.818 8.818 1.446) 12.554 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 19.309 10.504 -2.703) 22.147 1.605 ( 9.857 16.308 1.872) 19.147 1.926 ( -0.066 13.839 -2.318) 14.032 2.107 ( 13.919 5.225 -2.332) 15.049 2.223 ( 3.188 -0.911 0.431) 3.343 2.314 ( 10.639 0.873 2.217) 10.902 2.384 ( 10.619 1.947 0.362) 10.803 2.778 ( -4.255 -3.590 0.976) 5.652 3.461 ( 5.088 7.236 -5.224) 10.273 4.120 ( -8.631 17.550 2.661) 19.738 4.773 ( 23.585 -2.299 2.360) 23.814 5.379 ( 3.140 3.668 0.008) 4.829 10.566 ( 4.510 -18.186 1.170) 18.774 10.758 ( 1.379 -4.906 -0.571) 5.128 12.656 ( -31.800 -20.610 4.088) 38.115 13.595 ( -20.662 -25.789 -0.186) 33.046 15.035 ( 16.948 26.582 -7.119) 32.319 15.684 ( 5.928 13.750 0.409) 14.979 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 17.580 8.243 -2.230) 19.544 1.725 ( 3.411 15.868 1.599) 16.309 1.938 ( 2.563 14.316 -1.911) 14.669 2.231 ( 1.843 2.971 -1.052) 3.651 2.409 ( 12.307 -1.471 0.178) 12.396 2.503 ( 6.754 -0.292 3.127) 7.449 2.613 ( 12.328 1.334 -0.338) 12.405 2.731 ( 0.892 -1.891 -0.606) 2.176 3.488 ( -2.058 4.785 -2.658) 5.848 3.939 ( -9.942 15.427 1.220) 18.394 5.193 ( 19.361 -2.260 2.174) 19.613 5.479 ( 6.890 5.499 -0.081) 8.816 10.627 ( 1.825 -13.806 0.557) 13.937 10.918 ( 14.797 -20.492 -0.255) 25.277 12.052 ( -29.920 -16.292 1.441) 34.099 13.171 ( -23.205 -30.572 -0.188) 38.382 15.299 ( 10.874 27.545 -2.940) 29.760 15.762 ( 2.040 17.742 0.115) 17.859 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 4.053 11.811 -0.741) 12.509 1.767 ( 1.269 14.088 0.961) 14.178 2.101 ( 14.242 9.602 -2.500) 17.357 2.277 ( 3.249 2.505 0.301) 4.114 2.478 ( -2.782 -0.288 2.145) 3.525 2.628 ( 4.832 -0.846 -0.062) 4.906 2.825 ( 6.857 -0.750 -0.670) 6.930 2.850 ( 11.382 1.125 -0.550) 11.450 3.408 ( -4.903 5.551 -0.838) 7.454 3.740 ( -10.542 13.039 0.326) 16.771 5.506 ( 12.814 -1.354 1.589) 12.983 5.619 ( 6.750 4.295 0.028) 8.000 10.685 ( 4.972 -11.237 -0.086) 12.288 11.275 ( 21.200 -30.205 0.030) 36.902 11.521 ( -24.562 -13.590 0.086) 28.071 12.702 ( -25.179 -33.727 -0.143) 42.089 15.474 ( 7.642 27.641 -1.037) 28.697 15.764 ( -1.627 21.298 0.072) 21.361 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.791 13.870 0.019) 13.892 1.775 ( -0.234 13.750 0.264) 13.755 2.314 ( 5.024 2.643 0.317) 5.685 2.391 ( -0.883 3.324 2.024) 3.991 2.441 ( 9.717 1.797 -2.006) 10.083 2.626 ( -5.362 0.916 -1.593) 5.668 2.942 ( 4.812 -0.728 0.036) 4.867 2.989 ( 1.434 -0.398 -0.151) 1.496 3.381 ( 4.096 9.135 -0.026) 10.011 3.537 ( -10.198 11.043 -0.035) 15.032 5.681 ( 5.209 0.069 0.937) 5.293 5.710 ( 2.035 1.997 0.399) 2.879 10.835 ( 10.849 -11.156 -0.419) 15.567 11.111 ( -17.754 -11.964 -0.426) 21.413 11.719 ( 24.431 -34.305 0.045) 42.115 12.207 ( -25.718 -35.166 -0.045) 43.567 15.605 ( 5.989 26.575 -0.256) 27.242 15.705 ( -4.306 24.356 0.015) 24.734 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 15.912 15.912 -2.609) 22.653 1.901 ( 12.393 12.393 1.865) 17.625 2.155 ( 6.861 6.861 -3.102) 10.187 2.186 ( 4.318 4.318 0.403) 6.119 2.246 ( 4.016 4.016 -1.570) 5.893 2.382 ( 6.216 6.216 2.075) 9.032 2.465 ( 7.639 7.639 0.946) 10.844 2.717 ( -2.464 -2.464 0.545) 3.527 3.559 ( 2.595 2.595 -3.019) 4.752 4.302 ( -1.018 -1.018 3.495) 3.780 4.869 ( 13.960 13.960 0.304) 19.744 5.474 ( 6.076 6.076 -0.031) 8.593 10.318 ( -6.915 -6.915 1.031) 9.833 10.690 ( -2.273 -2.273 -0.378) 3.236 12.195 ( -26.172 -26.172 2.100) 37.072 13.089 ( -26.400 -26.400 -0.189) 37.336 15.476 ( 18.828 18.828 -3.968) 26.921 15.917 ( 10.087 10.087 0.270) 14.268 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 15.953 12.850 -1.971) 20.580 2.033 ( 2.503 15.178 1.543) 15.460 2.202 ( 1.990 11.909 -1.936) 12.228 2.276 ( 3.037 1.621 0.312) 3.457 2.400 ( 9.577 0.407 -1.067) 9.645 2.512 ( 5.307 1.221 2.614) 6.041 2.667 ( 12.105 5.114 0.064) 13.141 2.711 ( 3.173 0.199 -0.486) 3.216 3.563 ( -1.827 2.732 -1.343) 3.550 4.172 ( -9.996 6.960 1.748) 12.305 5.203 ( 17.875 4.494 0.564) 18.440 5.602 ( 6.763 6.917 0.025) 9.674 10.283 ( 2.479 -16.906 0.625) 17.098 10.688 ( 2.699 -6.995 -0.202) 7.500 11.681 ( -26.195 -21.525 0.747) 33.912 12.574 ( -26.894 -30.682 -0.144) 40.801 15.771 ( 12.061 20.803 -1.983) 24.128 16.070 ( 5.715 13.826 0.234) 14.962 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 7.363 12.431 -0.752) 14.468 2.055 ( 0.336 14.506 1.067) 14.549 2.286 ( 6.113 7.621 -1.698) 9.916 2.336 ( 5.055 4.424 -0.350) 6.726 2.476 ( -1.140 0.260 2.250) 2.536 2.613 ( 5.001 -0.681 -0.400) 5.063 2.829 ( 7.350 1.615 -0.357) 7.533 2.901 ( 10.606 4.470 -0.323) 11.514 3.515 ( -1.957 5.155 -0.343) 5.525 3.958 ( -11.719 8.421 0.518) 14.440 5.510 ( 13.215 2.224 0.616) 13.415 5.718 ( 4.695 5.667 0.169) 7.362 10.384 ( 7.377 -18.926 0.078) 20.313 10.817 ( 11.126 -16.620 0.059) 20.000 11.208 ( -22.275 -18.442 0.073) 28.919 12.053 ( -26.829 -32.673 -0.083) 42.277 15.957 ( 7.603 21.809 -0.908) 23.115 16.139 ( 1.596 17.105 0.170) 17.180 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 1.576 13.845 -0.018) 13.935 2.054 ( -0.405 14.267 0.475) 14.281 2.360 ( 2.999 2.033 0.573) 3.669 2.417 ( -2.473 0.278 0.994) 2.679 2.525 ( 9.051 5.300 -0.993) 10.536 2.644 ( -2.311 0.746 -1.000) 2.626 2.956 ( 5.442 2.678 -0.118) 6.066 3.016 ( 0.496 3.556 -0.289) 3.602 3.548 ( 6.340 7.727 -0.006) 9.995 3.731 ( -11.344 8.392 0.015) 14.111 5.702 ( 6.611 2.345 0.498) 7.032 5.766 ( -0.107 3.731 0.335) 3.747 10.562 ( 11.298 -16.907 -0.216) 20.335 10.831 ( -16.646 -16.732 -0.199) 23.602 11.117 ( 19.491 -26.718 0.127) 33.072 11.550 ( -24.718 -31.819 0.023) 40.292 16.074 ( 4.596 21.437 -0.328) 21.926 16.136 ( -1.800 19.756 -0.000) 19.838 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 13.246 13.246 -1.475) 18.790 2.276 ( 7.235 7.235 1.196) 10.302 2.278 ( 2.214 2.214 0.960) 3.275 2.401 ( 5.541 5.541 -1.329) 7.948 2.413 ( 2.525 2.525 -0.583) 3.618 2.542 ( 1.815 1.815 0.774) 2.681 2.762 ( 5.646 5.646 -0.282) 7.990 2.823 ( 10.354 10.354 0.375) 14.648 3.593 ( 0.500 0.500 -0.511) 0.872 4.188 ( -4.489 -4.489 1.256) 6.471 5.370 ( 11.587 11.587 -0.083) 16.387 5.732 ( 6.150 6.150 0.196) 8.699 10.059 ( -5.841 -5.841 0.279) 8.265 10.590 ( -3.204 -3.204 0.069) 4.532 11.247 ( -22.614 -22.614 0.342) 31.982 11.995 ( -29.132 -29.132 -0.080) 41.199 16.102 ( 13.703 13.703 -1.258) 19.420 16.291 ( 8.997 8.997 0.263) 12.727 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 7.534 11.024 -0.742) 13.373 2.289 ( 0.704 8.028 1.021) 8.123 2.373 ( 2.107 4.918 0.248) 5.356 2.429 ( 1.013 2.351 0.234) 2.570 2.507 ( 4.172 3.342 0.228) 5.350 2.603 ( 4.202 -0.301 -0.887) 4.305 2.908 ( 8.425 6.777 -0.185) 10.814 3.027 ( 9.413 8.417 0.072) 12.628 3.598 ( 0.873 3.354 -0.070) 3.467 4.043 ( -9.541 0.411 0.436) 9.559 5.599 ( 11.064 6.717 -0.020) 12.944 5.826 ( 3.275 5.237 0.307) 6.184 10.053 ( 4.863 -13.201 -0.028) 14.069 10.574 ( 2.071 -9.756 0.259) 9.977 10.832 ( -19.790 -19.635 0.189) 27.878 11.455 ( -26.401 -28.987 -0.033) 39.208 16.311 ( 8.135 14.803 -0.749) 16.908 16.419 ( 4.313 11.726 0.168) 12.495 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 1.985 10.524 -0.129) 10.710 2.298 ( -0.040 9.873 0.411) 9.882 2.400 ( 1.188 2.884 0.571) 3.171 2.424 ( -1.178 0.967 1.053) 1.853 2.604 ( 4.739 2.669 -0.660) 5.479 2.652 ( 0.177 0.120 -0.700) 0.732 3.059 ( 6.569 7.841 -0.232) 10.231 3.130 ( 0.304 7.941 -0.213) 7.950 3.667 ( 6.899 4.454 0.061) 8.212 3.845 ( -10.457 3.183 0.057) 10.931 5.773 ( 6.574 4.716 0.152) 8.092 5.848 ( -1.249 4.511 0.284) 4.689 10.222 ( 11.846 -16.516 -0.092) 20.325 10.490 ( -15.690 -17.522 0.064) 23.520 10.692 ( 10.649 -18.039 0.257) 20.949 10.995 ( -20.409 -25.554 0.080) 32.704 16.425 ( 3.815 14.840 -0.361) 15.326 16.461 ( 0.109 13.750 -0.050) 13.750 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 2.920 2.920 -0.146) 4.132 2.374 ( 3.104 3.104 -0.335) 4.402 2.459 ( 2.244 2.244 2.077) 3.792 2.488 ( 3.913 3.913 0.900) 5.606 2.574 ( 3.414 3.414 -0.748) 4.886 2.612 ( 1.825 1.825 -1.330) 2.903 3.072 ( 9.305 9.305 -0.218) 13.161 3.200 ( 8.407 8.407 0.053) 11.889 3.650 ( 2.388 2.388 0.117) 3.379 3.990 ( -5.370 -5.370 0.196) 7.597 5.745 ( 7.617 7.617 -0.140) 10.772 5.907 ( 2.854 2.854 0.328) 4.050 9.909 ( -1.607 -1.607 -0.091) 2.275 10.428 ( -5.100 -5.100 0.389) 7.222 10.477 ( -16.634 -16.634 0.372) 23.527 10.940 ( -23.884 -23.884 -0.046) 33.776 16.535 ( 8.622 8.622 -0.567) 12.206 16.593 ( 6.405 6.405 0.059) 9.058 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 1.230 1.228 0.172) 1.746 2.393 ( -0.405 0.871 -0.045) 0.961 2.500 ( 1.394 6.337 1.146) 6.589 2.515 ( -0.179 6.194 0.798) 6.248 2.638 ( 2.631 1.264 -0.669) 2.994 2.654 ( 1.163 0.245 -0.747) 1.404 3.235 ( 6.776 9.573 -0.235) 11.731 3.301 ( 0.845 8.915 -0.173) 8.956 3.721 ( 5.648 1.275 0.205) 5.793 3.858 ( -7.684 -1.566 0.123) 7.843 5.870 ( 4.963 4.919 0.009) 6.988 5.928 ( -0.909 3.388 0.208) 3.514 9.980 ( 8.312 -7.728 0.070) 11.350 10.193 ( -12.944 -12.388 0.372) 17.921 10.397 ( 2.624 -12.483 0.302) 12.759 10.559 ( -14.519 -19.410 0.029) 24.239 16.650 ( 3.382 8.586 -0.355) 9.235 16.669 ( 1.445 7.845 -0.132) 7.978 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 0.462 0.462 0.140) 0.668 2.396 ( -0.173 -0.173 0.119) 0.272 2.581 ( 1.863 1.863 1.008) 2.821 2.587 ( 1.253 1.253 0.907) 1.990 2.664 ( 1.175 1.175 -0.703) 1.805 2.667 ( 0.827 0.827 -0.811) 1.423 3.396 ( 6.143 6.143 -0.283) 8.693 3.431 ( 3.176 3.176 -0.317) 4.503 3.738 ( 1.549 1.549 0.395) 2.226 3.799 ( -3.976 -3.976 0.287) 5.630 5.947 ( 2.710 2.710 0.022) 3.833 5.968 ( 0.584 0.584 0.110) 0.833 9.929 ( 1.958 1.958 0.389) 2.796 10.017 ( -6.402 -6.402 0.636) 9.076 10.226 ( -4.440 -4.440 0.118) 6.280 10.269 ( -9.472 -9.472 -0.109) 13.396 16.761 ( 2.965 2.965 -0.308) 4.204 16.767 ( 2.357 2.357 -0.226) 3.340 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 0.000 -0.000 3.843) 3.843 0.373 ( 0.000 0.000 3.843) 3.843 0.519 ( -0.000 -0.000 5.303) 5.303 1.554 ( 0.000 0.000 -1.915) 1.915 1.554 ( 0.000 0.000 -1.915) 1.915 2.099 ( 0.000 0.000 0.860) 0.860 2.099 ( 0.000 0.000 0.860) 0.860 2.473 ( 0.000 0.000 -2.367) 2.367 3.521 ( 0.000 0.000 0.721) 0.721 3.720 ( 0.000 0.000 -0.055) 0.055 3.720 ( -0.000 -0.000 -0.055) 0.055 5.566 ( 0.000 0.000 0.147) 0.147 10.746 ( -0.000 0.000 0.144) 0.144 10.746 ( 0.000 0.000 0.144) 0.144 10.904 ( -0.000 -0.000 -0.040) 0.040 14.716 ( -0.000 -0.000 0.006) 0.006 14.716 ( 0.000 0.000 0.006) 0.006 16.193 ( -0.000 -0.000 0.049) 0.049 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -0.028 0.000 4.203) 4.203 0.620 ( 19.469 0.000 2.537) 19.634 0.873 ( 35.045 0.000 1.065) 35.061 1.547 ( -0.630 0.000 -1.928) 2.028 1.710 ( 14.057 0.000 -1.493) 14.136 2.119 ( 2.197 0.000 0.777) 2.331 2.215 ( 6.359 0.000 -1.735) 6.591 2.500 ( 6.270 0.000 -2.585) 6.782 3.320 ( -11.424 0.000 0.917) 11.461 3.707 ( -1.288 0.000 -0.048) 1.289 4.039 ( 22.739 0.000 1.014) 22.762 5.496 ( -5.716 0.000 -0.011) 5.716 10.814 ( 7.052 0.000 0.123) 7.053 10.890 ( -1.178 0.000 -0.062) 1.180 11.657 ( 75.055 0.000 -10.001) 75.719 14.630 ( -11.694 0.000 0.276) 11.697 14.669 ( -4.829 0.000 0.006) 4.829 15.796 ( -32.285 0.000 3.156) 32.439 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 13.486 0.000 0.512) 13.496 0.989 ( 17.159 0.000 2.019) 17.278 1.520 ( 30.023 0.000 -0.064) 30.023 1.530 ( -1.090 0.000 -1.957) 2.241 2.022 ( 16.905 0.000 0.121) 16.905 2.194 ( 5.786 0.000 0.533) 5.811 2.254 ( 0.403 0.000 -0.810) 0.905 2.750 ( 16.307 0.000 -3.929) 16.774 3.123 ( -9.165 0.000 0.305) 9.170 3.670 ( -2.593 0.000 -0.030) 2.593 4.507 ( 24.749 0.000 2.350) 24.860 5.386 ( -5.169 0.000 -0.191) 5.173 10.860 ( -1.813 0.000 0.025) 1.813 11.015 ( 13.556 0.000 0.071) 13.556 13.015 ( 57.681 0.000 -8.077) 58.244 14.118 ( -39.694 0.000 0.146) 39.694 14.530 ( -9.543 0.000 0.007) 9.543 15.347 ( -10.820 0.000 1.832) 10.974 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 21.346 0.000 -1.168) 21.378 1.252 ( 9.866 0.000 1.999) 10.067 1.507 ( -1.256 0.000 -1.970) 2.336 1.974 ( 15.403 0.000 -1.375) 15.464 2.303 ( 8.052 0.000 1.603) 8.210 2.342 ( 13.854 0.000 0.198) 13.856 2.351 ( 10.412 0.000 0.231) 10.415 2.928 ( -6.835 0.000 2.278) 7.205 3.079 ( 12.166 0.000 -5.810) 13.482 3.607 ( -3.946 0.000 -0.009) 3.946 4.968 ( 22.375 0.000 2.618) 22.528 5.319 ( -1.040 0.000 -0.024) 1.040 10.828 ( -1.276 0.000 0.057) 1.277 11.331 ( 18.966 0.000 0.007) 18.966 13.210 ( -41.828 0.000 5.997) 42.256 13.929 ( 29.814 0.000 -9.044) 31.155 14.302 ( -14.007 0.000 0.003) 14.007 15.252 ( -2.185 0.000 0.240) 2.199 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 3.919 0.000 1.879) 4.346 1.402 ( 23.538 0.000 -1.500) 23.586 1.484 ( -1.110 0.000 -1.857) 2.164 2.141 ( 4.836 0.000 -0.913) 4.921 2.490 ( 9.157 0.000 1.082) 9.221 2.581 ( 12.870 0.000 0.057) 12.870 2.586 ( 9.082 0.000 1.527) 9.210 2.787 ( -5.037 0.000 -0.330) 5.047 3.257 ( 4.343 0.000 -3.012) 5.285 3.517 ( -5.399 0.000 0.007) 5.399 5.351 ( 15.008 0.000 2.332) 15.188 5.370 ( 8.146 0.000 -0.127) 8.147 10.821 ( 0.928 0.000 -0.031) 0.928 11.738 ( 22.830 0.000 -0.045) 22.830 12.430 ( -37.086 0.000 1.645) 37.123 13.991 ( -18.055 0.000 -0.009) 18.055 14.376 ( 16.980 0.000 -2.729) 17.198 15.204 ( -3.342 0.000 -0.168) 3.346 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 1.202 0.000 1.343) 1.803 1.465 ( -0.830 0.000 -1.375) 1.606 1.852 ( 22.506 0.000 -1.323) 22.545 2.224 ( 4.322 0.000 -0.217) 4.328 2.549 ( -5.039 0.000 3.231) 5.986 2.627 ( 0.279 0.000 -2.127) 2.145 2.830 ( 12.456 0.000 0.006) 12.456 2.852 ( 8.016 0.000 -0.358) 8.024 3.244 ( -4.701 0.000 -1.155) 4.841 3.397 ( -7.013 0.000 0.013) 7.013 5.526 ( 9.462 0.000 0.078) 9.463 5.619 ( 9.865 0.000 1.473) 9.975 10.877 ( 5.172 0.000 -0.233) 5.177 11.796 ( -28.393 0.000 0.136) 28.393 12.202 ( 24.906 0.000 -0.073) 24.906 13.608 ( -21.464 0.000 -0.030) 21.464 14.633 ( 10.706 0.000 -0.670) 10.727 15.114 ( -5.968 0.000 -0.136) 5.970 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 0.552 0.000 0.436) 0.703 1.451 ( -0.628 0.000 -0.508) 0.808 2.243 ( 16.040 0.000 0.291) 16.043 2.319 ( 5.825 0.000 -0.563) 5.852 2.433 ( -5.061 0.000 1.310) 5.228 2.551 ( -8.955 0.000 -2.447) 9.283 2.997 ( 6.788 0.000 0.124) 6.790 3.055 ( 10.763 0.000 0.003) 10.763 3.124 ( -6.673 0.000 -0.029) 6.674 3.244 ( -8.825 0.000 0.010) 8.825 5.685 ( 5.918 0.000 0.321) 5.926 5.730 ( 1.585 0.000 0.850) 1.799 11.035 ( 11.515 0.000 -0.428) 11.522 11.333 ( -19.530 0.000 -0.401) 19.534 12.689 ( 25.208 0.000 -0.073) 25.208 13.167 ( -23.956 0.000 -0.055) 23.956 14.818 ( 8.785 0.000 -0.036) 8.785 14.979 ( -7.818 0.000 0.005) 7.818 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 1.131 1.131 2.600) 3.053 0.772 ( 15.213 15.213 1.855) 21.594 1.139 ( 22.338 22.338 0.709) 31.599 1.626 ( 3.621 3.621 -2.120) 5.542 1.765 ( 8.651 8.651 -0.412) 12.241 2.136 ( 1.959 1.959 0.795) 2.883 2.253 ( 1.035 1.035 -1.843) 2.353 2.594 ( 10.870 10.870 -3.478) 15.761 3.196 ( -8.593 -8.593 0.583) 12.166 3.897 ( 8.719 8.719 0.130) 12.331 4.076 ( 9.611 9.611 1.720) 13.700 5.454 ( -3.837 -3.837 -0.128) 5.428 10.687 ( -2.563 -2.563 -0.002) 3.625 10.884 ( -1.428 -1.428 0.239) 2.034 12.419 ( 59.263 59.263 -11.253) 84.562 14.528 ( -9.690 -9.690 -0.044) 13.704 14.558 ( -15.330 -15.330 0.805) 21.694 15.580 ( -15.415 -15.415 3.053) 22.013 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 14.138 2.447 -0.290) 14.351 1.107 ( 16.962 11.422 1.622) 20.513 1.600 ( 23.049 8.211 -0.243) 24.469 1.641 ( -0.227 9.864 -1.995) 10.066 2.029 ( 15.955 1.188 0.658) 16.012 2.207 ( 5.756 1.391 0.628) 5.955 2.247 ( -0.279 -0.816 -0.901) 1.247 2.870 ( 14.816 10.802 -2.647) 18.526 3.044 ( -6.386 -5.406 -1.080) 8.436 3.892 ( -4.182 19.779 0.495) 20.222 4.463 ( 24.108 -4.488 2.215) 24.622 5.374 ( -3.806 -1.082 -0.129) 3.959 10.769 ( 9.685 -15.339 -0.209) 18.142 10.846 ( -1.965 -3.394 0.425) 3.945 13.476 ( 40.687 35.105 -1.144) 53.750 13.984 ( -33.431 -11.612 -4.906) 35.729 14.335 ( -12.201 -17.462 -0.090) 21.302 15.415 ( -2.078 6.369 1.090) 6.787 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 20.996 2.263 -1.406) 21.165 1.371 ( 9.741 11.384 1.755) 15.085 1.626 ( -0.680 10.961 -1.800) 11.129 1.986 ( 14.946 1.915 -1.341) 15.128 2.278 ( 6.136 -1.987 1.056) 6.536 2.338 ( 14.185 -0.240 0.300) 14.190 2.365 ( 10.267 1.016 0.362) 10.324 2.882 ( -6.969 -4.052 1.397) 8.182 3.172 ( 11.739 8.867 -4.423) 15.362 3.789 ( -6.205 16.792 0.355) 17.905 4.923 ( 22.682 -4.449 2.326) 23.231 5.332 ( 0.104 1.390 0.001) 1.394 10.799 ( -1.818 -3.008 0.115) 3.516 11.046 ( 17.427 -23.615 0.025) 29.349 13.092 ( -41.296 -12.453 4.526) 43.370 14.060 ( -15.772 -21.027 0.078) 26.285 14.275 ( 27.062 30.021 -7.151) 41.046 15.416 ( 0.611 13.680 0.177) 13.695 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 18.532 1.305 -1.257) 18.620 1.494 ( 3.896 10.736 1.356) 11.501 1.634 ( 3.421 11.910 -1.601) 12.495 2.156 ( 4.781 1.672 -0.862) 5.138 2.468 ( 10.748 -2.075 0.914) 10.984 2.570 ( 9.606 -0.601 1.702) 9.774 2.591 ( 11.195 0.175 -0.283) 11.199 2.760 ( -3.860 -2.288 -0.415) 4.506 3.316 ( 2.680 5.534 -2.386) 6.596 3.657 ( -7.391 13.229 0.153) 15.155 5.316 ( 17.509 -3.496 2.117) 17.980 5.395 ( 6.463 2.807 -0.164) 7.049 10.783 ( 0.472 -4.090 0.022) 4.117 11.430 ( 21.941 -26.891 -0.015) 34.706 12.339 ( -35.704 -9.241 1.401) 36.907 13.716 ( -19.641 -24.450 -0.070) 31.362 14.678 ( 15.547 26.730 -2.418) 31.017 15.409 ( -1.650 17.361 -0.076) 17.439 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 1.279 8.911 1.022) 9.061 1.546 ( 0.612 8.456 -0.969) 8.534 1.904 ( 20.402 5.409 -1.333) 21.149 2.237 ( 4.232 1.350 -0.203) 4.447 2.545 ( -4.722 -0.375 3.082) 5.652 2.623 ( 1.140 -0.428 -1.922) 2.275 2.826 ( 11.909 -0.301 -0.044) 11.913 2.840 ( 8.469 -1.015 -0.469) 8.542 3.287 ( -4.581 4.220 -0.875) 6.290 3.505 ( -8.347 10.278 0.032) 13.240 5.548 ( 8.871 2.216 0.250) 9.147 5.594 ( 10.441 -2.254 1.146) 10.743 10.831 ( 4.861 -4.810 -0.188) 6.841 11.726 ( -27.570 -7.164 0.116) 28.486 11.881 ( 24.374 -28.683 -0.031) 37.641 13.306 ( -22.647 -27.027 -0.072) 35.261 14.917 ( 10.056 25.194 -0.672) 27.135 15.348 ( -4.644 20.121 -0.061) 20.650 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 0.468 9.293 0.336) 9.311 1.544 ( -0.398 9.212 -0.323) 9.226 2.271 ( 14.725 2.812 0.642) 15.004 2.334 ( 6.724 1.557 -1.020) 6.977 2.434 ( -5.124 0.156 1.396) 5.313 2.559 ( -8.411 0.883 -2.259) 8.754 2.973 ( 5.686 -1.845 0.166) 5.981 3.015 ( 4.284 -2.274 -0.072) 4.851 3.215 ( 0.539 7.378 -0.013) 7.398 3.337 ( -8.790 8.588 -0.023) 12.289 5.691 ( 5.003 0.701 0.332) 5.063 5.719 ( 2.390 -0.963 0.741) 2.681 10.983 ( 11.235 -5.341 -0.380) 12.446 11.275 ( -19.097 -5.996 -0.364) 20.019 12.363 ( 25.228 -29.328 -0.027) 38.685 12.847 ( -24.599 -28.739 -0.048) 37.829 15.090 ( 8.110 23.990 -0.087) 25.324 15.235 ( -6.821 22.346 0.007) 23.364 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 12.996 12.996 -1.436) 18.436 1.385 ( 15.841 15.841 1.394) 22.446 1.812 ( 12.639 12.639 -0.668) 17.887 1.819 ( 6.141 6.141 -2.423) 9.016 2.109 ( 8.435 8.435 1.698) 12.049 2.231 ( -0.386 -0.386 -0.907) 1.058 2.258 ( 4.416 4.416 0.666) 6.280 2.906 ( -5.386 -5.386 1.654) 7.794 3.150 ( 13.168 13.168 -4.717) 19.210 4.339 ( 13.375 13.375 0.323) 18.918 4.341 ( 3.753 3.753 2.579) 5.901 5.356 ( -0.330 -0.330 -0.012) 0.467 10.562 ( -4.173 -4.173 0.363) 5.913 10.787 ( -3.173 -3.173 0.072) 4.487 13.411 ( -31.083 -31.083 6.843) 44.487 13.971 ( -18.967 -18.967 -0.121) 26.824 14.330 ( 34.458 34.458 -10.250) 49.797 15.559 ( 7.673 7.673 0.395) 10.859 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 19.425 10.306 -1.685) 22.054 1.649 ( 9.876 16.353 1.647) 19.175 1.873 ( 0.907 13.166 -1.920) 13.336 2.063 ( 12.471 5.711 -1.263) 13.775 2.241 ( 3.602 -1.542 0.678) 3.977 2.343 ( 12.764 1.194 0.538) 12.831 2.393 ( 9.449 2.376 0.371) 9.750 2.801 ( -5.296 -4.017 0.789) 6.694 3.363 ( 7.842 9.533 -2.810) 12.660 4.165 ( -10.023 19.447 1.159) 21.909 4.819 ( 23.752 -4.887 1.393) 24.290 5.379 ( 3.050 3.628 0.006) 4.740 10.589 ( 4.837 -18.386 0.686) 19.024 10.747 ( 0.803 -4.432 -0.316) 4.516 12.742 ( -35.676 -23.023 2.752) 42.549 13.591 ( -20.666 -25.888 -0.109) 33.125 14.891 ( 23.065 30.422 -4.441) 38.435 15.690 ( 5.536 13.623 0.124) 14.706 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 18.698 8.366 -1.309) 20.526 1.761 ( 2.692 15.848 1.356) 16.132 1.896 ( 2.633 14.342 -1.513) 14.660 2.208 ( 3.637 3.513 -0.729) 5.109 2.423 ( 12.560 -2.224 0.617) 12.770 2.560 ( 7.707 -0.483 1.829) 7.936 2.603 ( 11.603 1.518 -0.542) 11.714 2.717 ( -1.581 -1.844 -0.475) 2.475 3.438 ( 0.060 6.280 -1.426) 6.441 3.960 ( -10.969 16.248 0.570) 19.612 5.236 ( 18.960 -3.923 1.323) 19.406 5.477 ( 6.818 5.585 -0.077) 8.813 10.638 ( 0.917 -13.084 0.321) 13.120 10.914 ( 15.352 -20.959 -0.134) 25.981 12.081 ( -31.985 -17.114 0.918) 36.287 13.167 ( -23.193 -30.578 -0.116) 38.378 15.240 ( 13.792 28.607 -1.813) 31.810 15.764 ( 1.965 17.913 0.048) 18.021 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 5.427 11.269 -0.352) 12.513 1.785 ( 0.204 14.785 0.547) 14.797 2.056 ( 14.697 9.828 -1.273) 17.726 2.275 ( 3.777 2.416 -0.212) 4.489 2.537 ( -3.645 -0.349 2.795) 4.607 2.611 ( 3.057 -0.805 -1.540) 3.516 2.816 ( 7.900 -0.627 -0.115) 7.926 2.836 ( 11.630 1.175 -0.546) 11.702 3.393 ( -3.505 6.181 -0.448) 7.120 3.746 ( -11.117 13.305 0.152) 17.339 5.539 ( 12.166 -2.416 1.055) 12.449 5.618 ( 6.990 4.497 -0.072) 8.312 10.683 ( 4.496 -10.969 -0.059) 11.854 11.275 ( 21.305 -30.215 0.027) 36.971 11.523 ( -25.474 -13.650 0.050) 28.900 12.699 ( -25.097 -33.698 -0.087) 42.017 15.453 ( 8.890 27.743 -0.638) 29.140 15.766 ( -1.639 21.444 0.042) 21.507 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 1.062 13.637 0.016) 13.678 1.780 ( -0.559 14.238 0.158) 14.250 2.336 ( 8.013 3.060 1.685) 8.741 2.384 ( 11.362 3.643 -2.547) 12.201 2.443 ( -5.157 1.137 1.760) 5.567 2.585 ( -6.351 1.736 -1.694) 6.798 2.944 ( 5.027 -0.909 0.097) 5.110 2.985 ( 2.160 -0.547 -0.137) 2.232 3.380 ( 4.177 9.137 -0.016) 10.046 3.536 ( -10.309 11.079 -0.029) 15.133 5.701 ( 4.510 -0.406 0.642) 4.574 5.717 ( 2.587 1.960 0.178) 3.250 10.827 ( 10.649 -10.924 -0.260) 15.258 11.103 ( -17.973 -11.754 -0.264) 21.477 11.720 ( 24.374 -34.229 0.027) 42.021 12.206 ( -25.607 -35.111 -0.026) 43.456 15.599 ( 6.467 26.477 -0.157) 27.256 15.706 ( -4.439 24.353 0.009) 24.755 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 16.340 16.340 -1.590) 23.163 1.951 ( 12.627 12.627 2.295) 18.005 2.082 ( 7.279 7.279 -2.924) 10.701 2.182 ( 7.138 7.138 -0.470) 10.106 2.234 ( 1.176 1.176 0.152) 1.670 2.414 ( 6.671 6.671 0.756) 9.464 2.482 ( 7.322 7.322 0.449) 10.365 2.730 ( -3.239 -3.239 0.421) 4.600 3.503 ( 4.510 4.510 -1.585) 6.572 4.368 ( -2.106 -2.106 1.857) 3.510 4.875 ( 13.744 13.744 0.187) 19.438 5.473 ( 6.068 6.068 -0.017) 8.581 10.339 ( -7.159 -7.159 0.627) 10.144 10.682 ( -2.165 -2.165 -0.225) 3.070 12.238 ( -28.051 -28.051 1.343) 39.692 13.085 ( -26.356 -26.356 -0.117) 37.274 15.396 ( 21.508 21.508 -2.444) 30.515 15.922 ( 10.072 10.072 0.128) 14.245 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 16.966 13.252 -1.152) 21.559 2.072 ( 1.573 15.403 1.641) 15.570 2.159 ( 2.719 12.104 -1.722) 12.525 2.273 ( 2.365 2.690 -0.297) 3.594 2.394 ( 12.360 -0.622 0.116) 12.377 2.555 ( 4.657 -0.004 1.143) 4.795 2.669 ( 11.358 5.825 0.131) 12.766 2.699 ( 2.189 0.408 -0.447) 2.271 3.538 ( -0.567 3.764 -0.716) 3.873 4.205 ( -11.556 7.141 0.959) 13.618 5.215 ( 18.095 3.152 0.360) 18.371 5.603 ( 6.877 7.087 0.013) 9.875 10.295 ( 1.922 -17.199 0.386) 17.311 10.684 ( 2.958 -6.701 -0.125) 7.326 11.696 ( -27.219 -22.129 0.469) 35.082 12.571 ( -26.845 -30.607 -0.089) 40.712 15.731 ( 13.570 21.691 -1.223) 25.615 16.074 ( 5.694 13.920 0.136) 15.040 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 8.576 12.508 -0.389) 15.171 2.076 ( -0.463 14.566 0.692) 14.590 2.256 ( 8.433 9.931 -0.872) 13.058 2.325 ( 3.189 2.684 -0.419) 4.190 2.532 ( -1.519 -0.238 2.448) 2.890 2.593 ( 4.504 -0.990 -1.415) 4.824 2.822 ( 7.803 1.818 -0.182) 8.014 2.894 ( 10.394 5.010 -0.210) 11.540 3.509 ( -1.276 5.503 -0.184) 5.652 3.968 ( -12.562 8.526 0.284) 15.185 5.522 ( 13.144 1.282 0.390) 13.212 5.721 ( 4.862 5.857 0.097) 7.613 10.385 ( 6.884 -18.933 0.047) 20.145 10.819 ( 11.339 -16.475 0.037) 20.000 11.209 ( -22.728 -18.392 0.044) 29.237 12.051 ( -26.741 -32.596 -0.049) 42.162 15.939 ( 8.405 21.963 -0.560) 23.523 16.143 ( 1.485 17.160 0.104) 17.224 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 2.013 13.881 0.015) 14.026 2.063 ( -0.930 14.294 0.257) 14.327 2.379 ( 3.599 1.663 0.932) 4.073 2.428 ( 1.516 0.831 -0.232) 1.745 2.512 ( 4.765 5.187 0.008) 7.043 2.619 ( -2.624 1.468 -0.969) 3.159 2.954 ( 5.455 2.474 -0.059) 5.990 3.010 ( 0.778 3.539 -0.177) 3.627 3.548 ( 6.333 7.768 -0.004) 10.022 3.732 ( -11.532 8.446 0.000) 14.295 5.712 ( 6.446 1.890 0.311) 6.724 5.772 ( 0.073 3.693 0.203) 3.699 10.558 ( 11.174 -16.739 -0.135) 20.126 10.826 ( -16.790 -16.477 -0.126) 23.525 11.120 ( 19.438 -26.601 0.079) 32.946 11.551 ( -24.589 -31.738 0.017) 40.149 16.067 ( 5.042 21.382 -0.202) 21.970 16.136 ( -2.049 19.723 -0.000) 19.830 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 13.939 13.939 -0.817) 19.729 2.292 ( 1.927 1.927 0.284) 2.739 2.310 ( 6.570 6.570 1.667) 9.440 2.365 ( 6.487 6.487 -1.741) 9.338 2.407 ( 4.330 4.330 0.014) 6.124 2.554 ( -0.303 -0.303 0.301) 0.524 2.756 ( 5.943 5.943 -0.167) 8.406 2.831 ( 10.218 10.218 0.223) 14.453 3.583 ( 1.090 1.090 -0.276) 1.566 4.213 ( -5.356 -5.356 0.740) 7.611 5.368 ( 11.451 11.451 -0.052) 16.194 5.736 ( 6.318 6.318 0.121) 8.936 10.064 ( -6.223 -6.223 0.172) 8.803 10.591 ( -2.949 -2.949 0.042) 4.170 11.254 ( -22.874 -22.874 0.213) 32.350 11.993 ( -29.081 -29.081 -0.049) 41.127 16.077 ( 14.328 14.328 -0.777) 20.277 16.296 ( 8.968 8.968 0.160) 12.684 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 8.365 11.109 -0.311) 13.910 2.306 ( 0.303 6.744 0.386) 6.762 2.385 ( 1.640 6.432 0.828) 6.689 2.421 ( 3.349 6.048 -0.858) 6.967 2.529 ( 1.886 0.029 1.567) 2.452 2.575 ( 4.820 -0.798 -1.557) 5.128 2.904 ( 8.389 6.812 -0.111) 10.807 3.029 ( 9.024 8.629 0.046) 12.486 3.597 ( 1.166 3.566 -0.034) 3.752 4.052 ( -10.200 0.199 0.259) 10.205 5.599 ( 11.232 6.347 -0.011) 12.902 5.832 ( 3.323 5.332 0.189) 6.286 10.053 ( 4.643 -13.338 -0.018) 14.123 10.580 ( 2.191 -9.547 0.160) 9.797 10.836 ( -19.899 -19.452 0.116) 27.828 11.454 ( -26.335 -28.973 -0.019) 39.153 16.296 ( 8.588 14.979 -0.463) 17.272 16.422 ( 4.147 11.666 0.103) 12.382 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 2.332 10.337 -0.021) 10.597 2.304 ( -0.555 9.364 0.152) 9.381 2.415 ( 1.665 3.092 0.577) 3.559 2.445 ( -1.052 1.586 0.615) 2.000 2.591 ( 4.340 2.618 -0.395) 5.084 2.636 ( 0.395 0.297 -0.593) 0.772 3.054 ( 6.526 7.793 -0.143) 10.166 3.126 ( 0.168 8.060 -0.129) 8.063 3.669 ( 6.867 4.559 0.037) 8.243 3.846 ( -10.588 3.231 0.032) 11.070 5.776 ( 6.745 4.459 0.095) 8.087 5.854 ( -1.338 4.448 0.175) 4.648 10.220 ( 11.932 -16.399 -0.060) 20.281 10.491 ( -15.864 -17.227 0.035) 23.419 10.697 ( 10.524 -17.914 0.161) 20.777 10.997 ( -20.229 -25.534 0.054) 32.576 16.417 ( 4.178 14.824 -0.223) 15.404 16.460 ( -0.172 13.679 -0.031) 13.680 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 4.360 4.360 0.267) 6.172 2.364 ( 1.941 1.941 -0.504) 2.790 2.512 ( 3.923 3.923 1.082) 5.652 2.514 ( 2.023 2.023 2.741) 3.962 2.554 ( 3.466 3.466 -0.989) 5.000 2.572 ( 2.057 2.057 -2.345) 3.737 3.067 ( 9.252 9.252 -0.137) 13.085 3.201 ( 8.194 8.194 0.033) 11.588 3.652 ( 2.559 2.559 0.076) 3.620 3.994 ( -5.567 -5.567 0.123) 7.873 5.742 ( 7.679 7.679 -0.087) 10.861 5.914 ( 2.800 2.800 0.202) 3.964 9.907 ( -1.576 -1.576 -0.059) 2.229 10.436 ( -5.055 -5.055 0.243) 7.154 10.484 ( -16.478 -16.478 0.230) 23.304 10.939 ( -23.902 -23.902 -0.028) 33.802 16.524 ( 8.827 8.827 -0.351) 12.488 16.595 ( 6.242 6.242 0.036) 8.828 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 0.995 1.132 0.208) 1.521 2.391 ( 0.177 1.416 -0.137) 1.434 2.526 ( 0.389 6.210 0.953) 6.294 2.534 ( -0.294 6.572 0.680) 6.613 2.621 ( 3.033 0.896 -0.686) 3.236 2.636 ( 1.664 -0.059 -0.615) 1.775 3.230 ( 6.788 9.569 -0.150) 11.733 3.297 ( 0.682 8.841 -0.108) 8.868 3.725 ( 5.612 1.475 0.128) 5.804 3.860 ( -7.637 -1.450 0.079) 7.774 5.870 ( 5.174 4.866 0.006) 7.102 5.932 ( -1.092 3.294 0.129) 3.473 9.981 ( 8.605 -7.494 0.035) 11.411 10.201 ( -13.162 -12.048 0.224) 17.845 10.404 ( 2.397 -12.531 0.194) 12.760 10.560 ( -14.284 -19.543 0.023) 24.207 16.643 ( 3.615 8.614 -0.220) 9.345 16.666 ( 1.220 7.749 -0.081) 7.845 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 0.400 0.400 0.099) 0.574 2.398 ( -0.117 -0.117 0.057) 0.174 2.609 ( 1.529 1.529 1.535) 2.652 2.612 ( 1.270 1.270 1.290) 2.212 2.642 ( 1.159 1.159 -1.410) 2.162 2.643 ( 1.163 1.163 -1.164) 2.015 3.390 ( 6.042 6.042 -0.181) 8.547 3.425 ( 3.051 3.051 -0.196) 4.319 3.746 ( 1.648 1.648 0.244) 2.343 3.805 ( -3.759 -3.759 0.183) 5.320 5.947 ( 2.776 2.776 0.013) 3.926 5.970 ( 0.478 0.478 0.068) 0.679 9.937 ( 2.376 2.376 0.227) 3.368 10.030 ( -6.320 -6.320 0.393) 8.947 10.228 ( -4.769 -4.769 0.085) 6.745 10.266 ( -9.501 -9.501 -0.067) 13.436 16.755 ( 3.035 3.035 -0.190) 4.296 16.762 ( 2.260 2.260 -0.140) 3.200 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15210 10.0 234.480 234.480 23.908 0.000 -0.000 0.000 3/15210 20.0 129.980 129.980 6.988 0.000 0.000 0.000 3/15210 30.0 81.013 81.013 3.502 0.000 0.000 0.000 3/15210 40.0 58.019 58.019 2.359 0.000 0.000 0.000 3/15210 50.0 45.086 45.086 1.796 0.000 0.000 0.000 3/15210 60.0 36.934 36.934 1.458 0.000 0.000 0.000 3/15210 70.0 31.382 31.382 1.231 0.000 0.000 0.000 3/15210 80.0 27.377 27.377 1.068 0.000 0.000 0.000 3/15210 90.0 24.357 24.357 0.946 0.000 0.000 0.000 3/15210 100.0 21.994 21.994 0.851 0.000 0.000 0.000 3/15210 110.0 20.090 20.090 0.775 0.000 0.000 0.000 3/15210 120.0 18.517 18.517 0.712 0.000 0.000 0.000 3/15210 130.0 17.192 17.192 0.660 0.000 0.000 0.000 3/15210 140.0 16.057 16.057 0.616 0.000 0.000 0.000 3/15210 150.0 15.072 15.072 0.578 0.000 0.000 0.000 3/15210 160.0 14.207 14.207 0.544 0.000 0.000 0.000 3/15210 170.0 13.439 13.439 0.515 0.000 0.000 0.000 3/15210 180.0 12.754 12.754 0.489 0.000 0.000 0.000 3/15210 190.0 12.136 12.136 0.465 0.000 0.000 0.000 3/15210 200.0 11.577 11.577 0.444 0.000 0.000 0.000 3/15210 210.0 11.067 11.067 0.425 0.000 0.000 0.000 3/15210 220.0 10.602 10.602 0.407 0.000 0.000 0.000 3/15210 230.0 10.174 10.174 0.391 0.000 0.000 0.000 3/15210 240.0 9.779 9.779 0.376 0.000 0.000 0.000 3/15210 250.0 9.414 9.414 0.362 0.000 0.000 0.000 3/15210 260.0 9.075 9.075 0.349 0.000 0.000 0.000 3/15210 270.0 8.759 8.759 0.337 0.000 0.000 0.000 3/15210 280.0 8.465 8.465 0.326 0.000 0.000 0.000 3/15210 290.0 8.190 8.190 0.315 0.000 0.000 0.000 3/15210 300.0 7.931 7.931 0.305 0.000 0.000 0.000 3/15210 310.0 7.689 7.689 0.296 0.000 0.000 0.000 3/15210 320.0 7.461 7.461 0.287 0.000 0.000 0.000 3/15210 330.0 7.246 7.246 0.279 0.000 0.000 0.000 3/15210 340.0 7.042 7.042 0.271 0.000 0.000 0.000 3/15210 350.0 6.850 6.850 0.264 0.000 0.000 0.000 3/15210 360.0 6.668 6.668 0.257 0.000 0.000 0.000 3/15210 370.0 6.495 6.495 0.250 0.000 0.000 0.000 3/15210 380.0 6.331 6.331 0.244 0.000 0.000 0.000 3/15210 390.0 6.175 6.175 0.238 0.000 0.000 0.000 3/15210 400.0 6.026 6.026 0.232 0.000 0.000 0.000 3/15210 410.0 5.885 5.885 0.227 0.000 0.000 0.000 3/15210 420.0 5.749 5.749 0.222 0.000 0.000 0.000 3/15210 430.0 5.620 5.620 0.217 0.000 0.000 0.000 3/15210 440.0 5.496 5.496 0.212 0.000 0.000 0.000 3/15210 450.0 5.378 5.378 0.208 0.000 0.000 0.000 3/15210 460.0 5.265 5.265 0.203 0.000 0.000 0.000 3/15210 470.0 5.156 5.156 0.199 0.000 0.000 0.000 3/15210 480.0 5.051 5.051 0.195 0.000 0.000 0.000 3/15210 490.0 4.951 4.951 0.191 0.000 0.000 0.000 3/15210 500.0 4.855 4.855 0.187 0.000 0.000 0.000 3/15210 510.0 4.762 4.762 0.184 0.000 0.000 0.000 3/15210 520.0 4.673 4.673 0.180 0.000 0.000 0.000 3/15210 530.0 4.587 4.587 0.177 0.000 0.000 0.000 3/15210 540.0 4.504 4.504 0.174 0.000 0.000 0.000 3/15210 550.0 4.424 4.424 0.171 0.000 0.000 0.000 3/15210 560.0 4.346 4.346 0.168 0.000 0.000 0.000 3/15210 570.0 4.272 4.272 0.165 0.000 0.000 0.000 3/15210 580.0 4.200 4.200 0.162 0.000 0.000 0.000 3/15210 590.0 4.130 4.130 0.160 0.000 0.000 0.000 3/15210 600.0 4.062 4.062 0.157 0.000 0.000 0.000 3/15210 610.0 3.997 3.997 0.154 0.000 0.000 0.000 3/15210 620.0 3.934 3.934 0.152 0.000 0.000 0.000 3/15210 630.0 3.872 3.872 0.150 0.000 0.000 0.000 3/15210 640.0 3.813 3.813 0.147 0.000 0.000 0.000 3/15210 650.0 3.755 3.755 0.145 0.000 0.000 0.000 3/15210 660.0 3.699 3.699 0.143 0.000 0.000 0.000 3/15210 670.0 3.645 3.645 0.141 0.000 0.000 0.000 3/15210 680.0 3.592 3.592 0.139 0.000 0.000 0.000 3/15210 690.0 3.541 3.541 0.137 0.000 0.000 0.000 3/15210 700.0 3.491 3.491 0.135 0.000 0.000 0.000 3/15210 710.0 3.443 3.443 0.133 0.000 0.000 0.000 3/15210 720.0 3.396 3.396 0.131 0.000 0.000 0.000 3/15210 730.0 3.350 3.350 0.130 0.000 0.000 0.000 3/15210 740.0 3.305 3.305 0.128 0.000 0.000 0.000 3/15210 750.0 3.262 3.262 0.126 0.000 0.000 0.000 3/15210 760.0 3.219 3.219 0.124 0.000 0.000 0.000 3/15210 770.0 3.178 3.178 0.123 0.000 0.000 0.000 3/15210 780.0 3.138 3.138 0.121 0.000 0.000 0.000 3/15210 790.0 3.099 3.099 0.120 0.000 0.000 0.000 3/15210 800.0 3.060 3.060 0.118 0.000 0.000 0.000 3/15210 810.0 3.023 3.023 0.117 0.000 0.000 0.000 3/15210 820.0 2.987 2.987 0.115 0.000 0.000 0.000 3/15210 830.0 2.951 2.951 0.114 0.000 0.000 0.000 3/15210 840.0 2.916 2.916 0.113 0.000 0.000 0.000 3/15210 850.0 2.882 2.882 0.111 0.000 0.000 0.000 3/15210 860.0 2.849 2.849 0.110 0.000 0.000 0.000 3/15210 870.0 2.817 2.817 0.109 0.000 0.000 0.000 3/15210 880.0 2.785 2.785 0.108 0.000 0.000 0.000 3/15210 890.0 2.754 2.754 0.107 0.000 0.000 0.000 3/15210 900.0 2.724 2.724 0.105 0.000 0.000 0.000 3/15210 910.0 2.694 2.694 0.104 0.000 0.000 0.000 3/15210 920.0 2.665 2.665 0.103 0.000 0.000 0.000 3/15210 930.0 2.637 2.637 0.102 0.000 0.000 0.000 3/15210 940.0 2.609 2.609 0.101 0.000 0.000 0.000 3/15210 950.0 2.582 2.582 0.100 0.000 0.000 0.000 3/15210 960.0 2.555 2.555 0.099 0.000 0.000 0.000 3/15210 970.0 2.529 2.529 0.098 0.000 0.000 0.000 3/15210 980.0 2.503 2.503 0.097 0.000 0.000 0.000 3/15210 990.0 2.478 2.478 0.096 0.000 0.000 0.000 3/15210 1000.0 2.454 2.454 0.095 0.000 0.000 0.000 3/15210 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:22:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|