----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:11:49]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.231057134999999 2.231057134999999 7.353515490000000 b 2.231057134999999 -2.231057134999999 7.353515490000000 c 2.231057134999999 2.231057134999999 -7.353515490000000 Atomic positions (fractional): *1 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 2 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 *3 F 0.84753178356719 0.84753178356719 0.00000000000000 18.998 4 F 0.15246821643281 0.15246821643281 0.00000000000000 18.998 *5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *6 Cs 0.64902246483106 0.64902246483106 0.00000000000000 132.905 7 Cs 0.35097753516894 0.35097753516894 0.00000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.462114269999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.462114269999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.707030980000001 Atomic positions (fractional): *1 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 2 *3 F 0.50000000000000 0.50000000000000 0.34753178356719 18.998 > 3 4 F 0.00000000000000 0.00000000000000 0.15246821643281 18.998 > 4 5 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 6 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 2 7 F 0.00000000000000 0.00000000000000 0.84753178356720 18.998 > 3 8 F 0.50000000000000 0.50000000000000 0.65246821643280 18.998 > 4 *9 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 10 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 5 *11 Cs 0.50000000000000 0.50000000000000 0.14902246483106 132.905 > 6 12 Cs 0.00000000000000 0.00000000000000 0.35097753516894 132.905 > 7 13 Cs 0.00000000000000 0.00000000000000 0.64902246483106 132.905 > 6 14 Cs 0.50000000000000 0.50000000000000 0.85097753516894 132.905 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.386342809999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.386342809999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.707030980000001 Atomic positions (fractional): *1 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 2 11 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 2 12 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 2 13 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 2 14 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 2 15 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 2 16 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 2 17 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 2 18 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 2 *19 F 0.16666666666667 0.16666666666667 0.34753178356719 18.998 > 3 20 F 0.50000000000000 0.16666666666667 0.34753178356719 18.998 > 3 21 F 0.83333333333333 0.16666666666667 0.34753178356719 18.998 > 3 22 F 0.16666666666667 0.50000000000000 0.34753178356719 18.998 > 3 23 F 0.50000000000000 0.50000000000000 0.34753178356719 18.998 > 3 24 F 0.83333333333333 0.50000000000000 0.34753178356719 18.998 > 3 25 F 0.16666666666667 0.83333333333333 0.34753178356719 18.998 > 3 26 F 0.50000000000000 0.83333333333333 0.34753178356719 18.998 > 3 27 F 0.83333333333333 0.83333333333333 0.34753178356719 18.998 > 3 28 F 0.00000000000000 0.00000000000000 0.15246821643281 18.998 > 4 29 F 0.33333333333333 0.00000000000000 0.15246821643281 18.998 > 4 30 F 0.66666666666667 0.00000000000000 0.15246821643281 18.998 > 4 31 F 0.00000000000000 0.33333333333333 0.15246821643281 18.998 > 4 32 F 0.33333333333333 0.33333333333333 0.15246821643281 18.998 > 4 33 F 0.66666666666667 0.33333333333333 0.15246821643281 18.998 > 4 34 F 0.00000000000000 0.66666666666667 0.15246821643281 18.998 > 4 35 F 0.33333333333333 0.66666666666667 0.15246821643281 18.998 > 4 36 F 0.66666666666667 0.66666666666667 0.15246821643281 18.998 > 4 37 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 1 38 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 39 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 1 40 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 1 41 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 1 42 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 1 43 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 1 44 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 1 45 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 1 46 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 2 47 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 2 48 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 2 49 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 2 50 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 2 51 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 2 52 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 2 53 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 2 54 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 2 55 F 0.00000000000000 0.00000000000000 0.84753178356720 18.998 > 3 56 F 0.33333333333333 0.00000000000000 0.84753178356720 18.998 > 3 57 F 0.66666666666667 0.00000000000000 0.84753178356720 18.998 > 3 58 F 0.00000000000000 0.33333333333333 0.84753178356720 18.998 > 3 59 F 0.33333333333333 0.33333333333333 0.84753178356720 18.998 > 3 60 F 0.66666666666667 0.33333333333333 0.84753178356720 18.998 > 3 61 F 0.00000000000000 0.66666666666667 0.84753178356720 18.998 > 3 62 F 0.33333333333333 0.66666666666667 0.84753178356720 18.998 > 3 63 F 0.66666666666667 0.66666666666667 0.84753178356720 18.998 > 3 64 F 0.16666666666667 0.16666666666667 0.65246821643280 18.998 > 4 65 F 0.50000000000000 0.16666666666667 0.65246821643280 18.998 > 4 66 F 0.83333333333333 0.16666666666667 0.65246821643280 18.998 > 4 67 F 0.16666666666667 0.50000000000000 0.65246821643280 18.998 > 4 68 F 0.50000000000000 0.50000000000000 0.65246821643280 18.998 > 4 69 F 0.83333333333333 0.50000000000000 0.65246821643280 18.998 > 4 70 F 0.16666666666667 0.83333333333333 0.65246821643280 18.998 > 4 71 F 0.50000000000000 0.83333333333333 0.65246821643280 18.998 > 4 72 F 0.83333333333333 0.83333333333333 0.65246821643280 18.998 > 4 *73 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 74 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 5 75 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 5 76 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 5 77 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 5 78 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 5 79 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 5 80 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 5 81 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 5 82 Ca 0.16666666666667 0.16666666666667 0.50000000000000 40.078 > 5 83 Ca 0.50000000000000 0.16666666666667 0.50000000000000 40.078 > 5 84 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 5 85 Ca 0.16666666666667 0.50000000000000 0.50000000000000 40.078 > 5 86 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 5 87 Ca 0.83333333333333 0.50000000000000 0.50000000000000 40.078 > 5 88 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 5 89 Ca 0.50000000000000 0.83333333333333 0.50000000000000 40.078 > 5 90 Ca 0.83333333333333 0.83333333333333 0.50000000000000 40.078 > 5 *91 Cs 0.16666666666667 0.16666666666667 0.14902246483106 132.905 > 6 92 Cs 0.50000000000000 0.16666666666667 0.14902246483106 132.905 > 6 93 Cs 0.83333333333333 0.16666666666667 0.14902246483106 132.905 > 6 94 Cs 0.16666666666667 0.50000000000000 0.14902246483106 132.905 > 6 95 Cs 0.50000000000000 0.50000000000000 0.14902246483106 132.905 > 6 96 Cs 0.83333333333333 0.50000000000000 0.14902246483106 132.905 > 6 97 Cs 0.16666666666667 0.83333333333333 0.14902246483106 132.905 > 6 98 Cs 0.50000000000000 0.83333333333333 0.14902246483106 132.905 > 6 99 Cs 0.83333333333333 0.83333333333333 0.14902246483106 132.905 > 6 100 Cs 0.00000000000000 0.00000000000000 0.35097753516894 132.905 > 7 101 Cs 0.33333333333333 0.00000000000000 0.35097753516894 132.905 > 7 102 Cs 0.66666666666667 0.00000000000000 0.35097753516894 132.905 > 7 103 Cs 0.00000000000000 0.33333333333333 0.35097753516894 132.905 > 7 104 Cs 0.33333333333333 0.33333333333333 0.35097753516894 132.905 > 7 105 Cs 0.66666666666667 0.33333333333333 0.35097753516894 132.905 > 7 106 Cs 0.00000000000000 0.66666666666667 0.35097753516894 132.905 > 7 107 Cs 0.33333333333333 0.66666666666667 0.35097753516894 132.905 > 7 108 Cs 0.66666666666667 0.66666666666667 0.35097753516894 132.905 > 7 109 Cs 0.00000000000000 0.00000000000000 0.64902246483106 132.905 > 6 110 Cs 0.33333333333333 0.00000000000000 0.64902246483106 132.905 > 6 111 Cs 0.66666666666667 0.00000000000000 0.64902246483106 132.905 > 6 112 Cs 0.00000000000000 0.33333333333333 0.64902246483106 132.905 > 6 113 Cs 0.33333333333333 0.33333333333333 0.64902246483106 132.905 > 6 114 Cs 0.66666666666667 0.33333333333333 0.64902246483106 132.905 > 6 115 Cs 0.00000000000000 0.66666666666667 0.64902246483106 132.905 > 6 116 Cs 0.33333333333333 0.66666666666667 0.64902246483106 132.905 > 6 117 Cs 0.66666666666667 0.66666666666667 0.64902246483106 132.905 > 6 118 Cs 0.16666666666667 0.16666666666667 0.85097753516894 132.905 > 7 119 Cs 0.50000000000000 0.16666666666667 0.85097753516894 132.905 > 7 120 Cs 0.83333333333333 0.16666666666667 0.85097753516894 132.905 > 7 121 Cs 0.16666666666667 0.50000000000000 0.85097753516894 132.905 > 7 122 Cs 0.50000000000000 0.50000000000000 0.85097753516894 132.905 > 7 123 Cs 0.83333333333333 0.50000000000000 0.85097753516894 132.905 > 7 124 Cs 0.16666666666667 0.83333333333333 0.85097753516894 132.905 > 7 125 Cs 0.50000000000000 0.83333333333333 0.85097753516894 132.905 > 7 126 Cs 0.83333333333333 0.83333333333333 0.85097753516894 132.905 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3639460 0.0000000 0.0000000 0.0000000 2.3639460 0.0000000 0.0000000 0.0000000 2.3860416 -------------------------- Born effective charges -------------------------- 1 F -1.1063967 0.0000000 0.0000000 0.0000000 -1.5993195 0.0000000 0.0000000 0.0000000 -1.0545911 2 F -1.5993195 0.0000000 0.0000000 0.0000000 -1.1063967 0.0000000 0.0000000 0.0000000 -1.0545911 3 F -1.1489686 0.0000000 0.0000000 0.0000000 -1.1489686 0.0000000 0.0000000 0.0000000 -1.5129533 4 F -1.1489686 0.0000000 0.0000000 0.0000000 -1.1489686 0.0000000 0.0000000 0.0000000 -1.5129533 5 Ca 2.4143792 0.0000000 0.0000000 0.0000000 2.4143792 0.0000000 0.0000000 0.0000000 2.3399820 6 Cs 1.2946371 0.0000000 0.0000000 0.0000000 1.2946371 0.0000000 0.0000000 0.0000000 1.3975534 7 Cs 1.2946371 0.0000000 0.0000000 0.0000000 1.2946371 0.0000000 0.0000000 0.0000000 1.3975534 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.364 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.396 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:11:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:11:55]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.231057134999999 2.231057134999999 7.353515490000000 b 2.231057134999999 -2.231057134999999 7.353515490000000 c 2.231057134999999 2.231057134999999 -7.353515490000000 Atomic positions (fractional): 1 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 2 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 3 F 0.84753178356719 0.84753178356719 0.00000000000000 18.998 4 F 0.15246821643281 0.15246821643281 0.00000000000000 18.998 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 6 Cs 0.64902246483106 0.64902246483106 0.00000000000000 132.905 7 Cs 0.35097753516894 0.35097753516894 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.386342809999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.386342809999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.707030980000001 Atomic positions (fractional): 1 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 10 11 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 10 12 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 10 13 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 10 14 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 10 15 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 10 16 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 10 17 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 10 18 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 10 19 F 0.16666666666667 0.16666666666667 0.34753178356719 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.34753178356719 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.34753178356719 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.34753178356719 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.34753178356719 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.34753178356719 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.34753178356719 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.34753178356719 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.34753178356719 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.15246821643281 18.998 > 28 29 F 0.33333333333333 0.00000000000000 0.15246821643281 18.998 > 28 30 F 0.66666666666667 0.00000000000000 0.15246821643281 18.998 > 28 31 F 0.00000000000000 0.33333333333333 0.15246821643281 18.998 > 28 32 F 0.33333333333333 0.33333333333333 0.15246821643281 18.998 > 28 33 F 0.66666666666667 0.33333333333333 0.15246821643281 18.998 > 28 34 F 0.00000000000000 0.66666666666667 0.15246821643281 18.998 > 28 35 F 0.33333333333333 0.66666666666667 0.15246821643281 18.998 > 28 36 F 0.66666666666667 0.66666666666667 0.15246821643281 18.998 > 28 37 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 1 38 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 39 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 1 40 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 1 41 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 1 42 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 1 43 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 1 44 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 1 45 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 1 46 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 10 47 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 10 48 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 10 49 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 10 50 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 10 51 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 10 52 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 10 53 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 10 54 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 10 55 F 0.00000000000000 0.00000000000000 0.84753178356720 18.998 > 19 56 F 0.33333333333333 0.00000000000000 0.84753178356720 18.998 > 19 57 F 0.66666666666667 0.00000000000000 0.84753178356720 18.998 > 19 58 F 0.00000000000000 0.33333333333333 0.84753178356720 18.998 > 19 59 F 0.33333333333333 0.33333333333333 0.84753178356720 18.998 > 19 60 F 0.66666666666667 0.33333333333333 0.84753178356720 18.998 > 19 61 F 0.00000000000000 0.66666666666667 0.84753178356720 18.998 > 19 62 F 0.33333333333333 0.66666666666667 0.84753178356720 18.998 > 19 63 F 0.66666666666667 0.66666666666667 0.84753178356720 18.998 > 19 64 F 0.16666666666667 0.16666666666667 0.65246821643280 18.998 > 28 65 F 0.50000000000000 0.16666666666667 0.65246821643280 18.998 > 28 66 F 0.83333333333333 0.16666666666667 0.65246821643280 18.998 > 28 67 F 0.16666666666667 0.50000000000000 0.65246821643280 18.998 > 28 68 F 0.50000000000000 0.50000000000000 0.65246821643280 18.998 > 28 69 F 0.83333333333333 0.50000000000000 0.65246821643280 18.998 > 28 70 F 0.16666666666667 0.83333333333333 0.65246821643280 18.998 > 28 71 F 0.50000000000000 0.83333333333333 0.65246821643280 18.998 > 28 72 F 0.83333333333333 0.83333333333333 0.65246821643280 18.998 > 28 73 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 73 74 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 73 75 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 73 76 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 73 77 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 73 78 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 73 79 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 73 80 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 73 81 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 73 82 Ca 0.16666666666667 0.16666666666667 0.50000000000000 40.078 > 73 83 Ca 0.50000000000000 0.16666666666667 0.50000000000000 40.078 > 73 84 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 73 85 Ca 0.16666666666667 0.50000000000000 0.50000000000000 40.078 > 73 86 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 73 87 Ca 0.83333333333333 0.50000000000000 0.50000000000000 40.078 > 73 88 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 73 89 Ca 0.50000000000000 0.83333333333333 0.50000000000000 40.078 > 73 90 Ca 0.83333333333333 0.83333333333333 0.50000000000000 40.078 > 73 91 Cs 0.16666666666667 0.16666666666667 0.14902246483106 132.905 > 91 92 Cs 0.50000000000000 0.16666666666667 0.14902246483106 132.905 > 91 93 Cs 0.83333333333333 0.16666666666667 0.14902246483106 132.905 > 91 94 Cs 0.16666666666667 0.50000000000000 0.14902246483106 132.905 > 91 95 Cs 0.50000000000000 0.50000000000000 0.14902246483106 132.905 > 91 96 Cs 0.83333333333333 0.50000000000000 0.14902246483106 132.905 > 91 97 Cs 0.16666666666667 0.83333333333333 0.14902246483106 132.905 > 91 98 Cs 0.50000000000000 0.83333333333333 0.14902246483106 132.905 > 91 99 Cs 0.83333333333333 0.83333333333333 0.14902246483106 132.905 > 91 100 Cs 0.00000000000000 0.00000000000000 0.35097753516894 132.905 > 100 101 Cs 0.33333333333333 0.00000000000000 0.35097753516894 132.905 > 100 102 Cs 0.66666666666667 0.00000000000000 0.35097753516894 132.905 > 100 103 Cs 0.00000000000000 0.33333333333333 0.35097753516894 132.905 > 100 104 Cs 0.33333333333333 0.33333333333333 0.35097753516894 132.905 > 100 105 Cs 0.66666666666667 0.33333333333333 0.35097753516894 132.905 > 100 106 Cs 0.00000000000000 0.66666666666667 0.35097753516894 132.905 > 100 107 Cs 0.33333333333333 0.66666666666667 0.35097753516894 132.905 > 100 108 Cs 0.66666666666667 0.66666666666667 0.35097753516894 132.905 > 100 109 Cs 0.00000000000000 0.00000000000000 0.64902246483106 132.905 > 91 110 Cs 0.33333333333333 0.00000000000000 0.64902246483106 132.905 > 91 111 Cs 0.66666666666667 0.00000000000000 0.64902246483106 132.905 > 91 112 Cs 0.00000000000000 0.33333333333333 0.64902246483106 132.905 > 91 113 Cs 0.33333333333333 0.33333333333333 0.64902246483106 132.905 > 91 114 Cs 0.66666666666667 0.33333333333333 0.64902246483106 132.905 > 91 115 Cs 0.00000000000000 0.66666666666667 0.64902246483106 132.905 > 91 116 Cs 0.33333333333333 0.66666666666667 0.64902246483106 132.905 > 91 117 Cs 0.66666666666667 0.66666666666667 0.64902246483106 132.905 > 91 118 Cs 0.16666666666667 0.16666666666667 0.85097753516894 132.905 > 100 119 Cs 0.50000000000000 0.16666666666667 0.85097753516894 132.905 > 100 120 Cs 0.83333333333333 0.16666666666667 0.85097753516894 132.905 > 100 121 Cs 0.16666666666667 0.50000000000000 0.85097753516894 132.905 > 100 122 Cs 0.50000000000000 0.50000000000000 0.85097753516894 132.905 > 100 123 Cs 0.83333333333333 0.50000000000000 0.85097753516894 132.905 > 100 124 Cs 0.16666666666667 0.83333333333333 0.85097753516894 132.905 > 100 125 Cs 0.50000000000000 0.83333333333333 0.85097753516894 132.905 > 100 126 Cs 0.83333333333333 0.83333333333333 0.85097753516894 132.905 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3639460 0.0000000 0.0000000 0.0000000 2.3639460 0.0000000 0.0000000 0.0000000 2.3860416 -------------------------- Born effective charges -------------------------- 1 F -1.1063967 0.0000000 0.0000000 0.0000000 -1.5993195 0.0000000 0.0000000 0.0000000 -1.0545911 2 F -1.5993195 0.0000000 0.0000000 0.0000000 -1.1063967 0.0000000 0.0000000 0.0000000 -1.0545911 3 F -1.1489686 0.0000000 0.0000000 0.0000000 -1.1489686 0.0000000 0.0000000 0.0000000 -1.5129533 4 F -1.1489686 0.0000000 0.0000000 0.0000000 -1.1489686 0.0000000 0.0000000 0.0000000 -1.5129533 5 Ca 2.4143792 0.0000000 0.0000000 0.0000000 2.4143792 0.0000000 0.0000000 0.0000000 2.3399820 6 Cs 1.2946371 0.0000000 0.0000000 0.0000000 1.2946371 0.0000000 0.0000000 0.0000000 1.3975534 7 Cs 1.2946371 0.0000000 0.0000000 0.0000000 1.2946371 0.0000000 0.0000000 0.0000000 1.3975534 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, 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] Computing fc3[ 91, 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 (yzz) -0.00000000 (yzz) -0.00000000 (yzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 01:12:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:12:04]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.231057134999999 2.231057134999999 7.353515490000000 b 2.231057134999999 -2.231057134999999 7.353515490000000 c 2.231057134999999 2.231057134999999 -7.353515490000000 Atomic positions (fractional): 1 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 2 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 3 F 0.84753178356719 0.84753178356719 0.00000000000000 18.998 4 F 0.15246821643281 0.15246821643281 0.00000000000000 18.998 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 6 Cs 0.64902246483106 0.64902246483106 0.00000000000000 132.905 7 Cs 0.35097753516894 0.35097753516894 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.386342809999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.386342809999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.707030980000001 Atomic positions (fractional): 1 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 10 11 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 10 12 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 10 13 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 10 14 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 10 15 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 10 16 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 10 17 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 10 18 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 10 19 F 0.16666666666667 0.16666666666667 0.34753178356719 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.34753178356719 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.34753178356719 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.34753178356719 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.34753178356719 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.34753178356719 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.34753178356719 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.34753178356719 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.34753178356719 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.15246821643281 18.998 > 28 29 F 0.33333333333333 0.00000000000000 0.15246821643281 18.998 > 28 30 F 0.66666666666667 0.00000000000000 0.15246821643281 18.998 > 28 31 F 0.00000000000000 0.33333333333333 0.15246821643281 18.998 > 28 32 F 0.33333333333333 0.33333333333333 0.15246821643281 18.998 > 28 33 F 0.66666666666667 0.33333333333333 0.15246821643281 18.998 > 28 34 F 0.00000000000000 0.66666666666667 0.15246821643281 18.998 > 28 35 F 0.33333333333333 0.66666666666667 0.15246821643281 18.998 > 28 36 F 0.66666666666667 0.66666666666667 0.15246821643281 18.998 > 28 37 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 1 38 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 1 39 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 1 40 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 1 41 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 1 42 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 1 43 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 1 44 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 1 45 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 1 46 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 10 47 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 10 48 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 10 49 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 10 50 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 10 51 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 10 52 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 10 53 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 10 54 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 10 55 F 0.00000000000000 0.00000000000000 0.84753178356720 18.998 > 19 56 F 0.33333333333333 0.00000000000000 0.84753178356720 18.998 > 19 57 F 0.66666666666667 0.00000000000000 0.84753178356720 18.998 > 19 58 F 0.00000000000000 0.33333333333333 0.84753178356720 18.998 > 19 59 F 0.33333333333333 0.33333333333333 0.84753178356720 18.998 > 19 60 F 0.66666666666667 0.33333333333333 0.84753178356720 18.998 > 19 61 F 0.00000000000000 0.66666666666667 0.84753178356720 18.998 > 19 62 F 0.33333333333333 0.66666666666667 0.84753178356720 18.998 > 19 63 F 0.66666666666667 0.66666666666667 0.84753178356720 18.998 > 19 64 F 0.16666666666667 0.16666666666667 0.65246821643280 18.998 > 28 65 F 0.50000000000000 0.16666666666667 0.65246821643280 18.998 > 28 66 F 0.83333333333333 0.16666666666667 0.65246821643280 18.998 > 28 67 F 0.16666666666667 0.50000000000000 0.65246821643280 18.998 > 28 68 F 0.50000000000000 0.50000000000000 0.65246821643280 18.998 > 28 69 F 0.83333333333333 0.50000000000000 0.65246821643280 18.998 > 28 70 F 0.16666666666667 0.83333333333333 0.65246821643280 18.998 > 28 71 F 0.50000000000000 0.83333333333333 0.65246821643280 18.998 > 28 72 F 0.83333333333333 0.83333333333333 0.65246821643280 18.998 > 28 73 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 73 74 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 73 75 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 73 76 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 73 77 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 73 78 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 73 79 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 73 80 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 73 81 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 73 82 Ca 0.16666666666667 0.16666666666667 0.50000000000000 40.078 > 73 83 Ca 0.50000000000000 0.16666666666667 0.50000000000000 40.078 > 73 84 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 73 85 Ca 0.16666666666667 0.50000000000000 0.50000000000000 40.078 > 73 86 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 73 87 Ca 0.83333333333333 0.50000000000000 0.50000000000000 40.078 > 73 88 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 73 89 Ca 0.50000000000000 0.83333333333333 0.50000000000000 40.078 > 73 90 Ca 0.83333333333333 0.83333333333333 0.50000000000000 40.078 > 73 91 Cs 0.16666666666667 0.16666666666667 0.14902246483106 132.905 > 91 92 Cs 0.50000000000000 0.16666666666667 0.14902246483106 132.905 > 91 93 Cs 0.83333333333333 0.16666666666667 0.14902246483106 132.905 > 91 94 Cs 0.16666666666667 0.50000000000000 0.14902246483106 132.905 > 91 95 Cs 0.50000000000000 0.50000000000000 0.14902246483106 132.905 > 91 96 Cs 0.83333333333333 0.50000000000000 0.14902246483106 132.905 > 91 97 Cs 0.16666666666667 0.83333333333333 0.14902246483106 132.905 > 91 98 Cs 0.50000000000000 0.83333333333333 0.14902246483106 132.905 > 91 99 Cs 0.83333333333333 0.83333333333333 0.14902246483106 132.905 > 91 100 Cs 0.00000000000000 0.00000000000000 0.35097753516894 132.905 > 100 101 Cs 0.33333333333333 0.00000000000000 0.35097753516894 132.905 > 100 102 Cs 0.66666666666667 0.00000000000000 0.35097753516894 132.905 > 100 103 Cs 0.00000000000000 0.33333333333333 0.35097753516894 132.905 > 100 104 Cs 0.33333333333333 0.33333333333333 0.35097753516894 132.905 > 100 105 Cs 0.66666666666667 0.33333333333333 0.35097753516894 132.905 > 100 106 Cs 0.00000000000000 0.66666666666667 0.35097753516894 132.905 > 100 107 Cs 0.33333333333333 0.66666666666667 0.35097753516894 132.905 > 100 108 Cs 0.66666666666667 0.66666666666667 0.35097753516894 132.905 > 100 109 Cs 0.00000000000000 0.00000000000000 0.64902246483106 132.905 > 91 110 Cs 0.33333333333333 0.00000000000000 0.64902246483106 132.905 > 91 111 Cs 0.66666666666667 0.00000000000000 0.64902246483106 132.905 > 91 112 Cs 0.00000000000000 0.33333333333333 0.64902246483106 132.905 > 91 113 Cs 0.33333333333333 0.33333333333333 0.64902246483106 132.905 > 91 114 Cs 0.66666666666667 0.33333333333333 0.64902246483106 132.905 > 91 115 Cs 0.00000000000000 0.66666666666667 0.64902246483106 132.905 > 91 116 Cs 0.33333333333333 0.66666666666667 0.64902246483106 132.905 > 91 117 Cs 0.66666666666667 0.66666666666667 0.64902246483106 132.905 > 91 118 Cs 0.16666666666667 0.16666666666667 0.85097753516894 132.905 > 100 119 Cs 0.50000000000000 0.16666666666667 0.85097753516894 132.905 > 100 120 Cs 0.83333333333333 0.16666666666667 0.85097753516894 132.905 > 100 121 Cs 0.16666666666667 0.50000000000000 0.85097753516894 132.905 > 100 122 Cs 0.50000000000000 0.50000000000000 0.85097753516894 132.905 > 100 123 Cs 0.83333333333333 0.50000000000000 0.85097753516894 132.905 > 100 124 Cs 0.16666666666667 0.83333333333333 0.85097753516894 132.905 > 100 125 Cs 0.50000000000000 0.83333333333333 0.85097753516894 132.905 > 100 126 Cs 0.83333333333333 0.83333333333333 0.85097753516894 132.905 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3639460 0.0000000 0.0000000 0.0000000 2.3639460 0.0000000 0.0000000 0.0000000 2.3860416 -------------------------- Born effective charges -------------------------- 1 F -1.1063967 0.0000000 0.0000000 0.0000000 -1.5993195 0.0000000 0.0000000 0.0000000 -1.0545911 2 F -1.5993195 0.0000000 0.0000000 0.0000000 -1.1063967 0.0000000 0.0000000 0.0000000 -1.0545911 3 F -1.1489686 0.0000000 0.0000000 0.0000000 -1.1489686 0.0000000 0.0000000 0.0000000 -1.5129533 4 F -1.1489686 0.0000000 0.0000000 0.0000000 -1.1489686 0.0000000 0.0000000 0.0000000 -1.5129533 5 Ca 2.4143792 0.0000000 0.0000000 0.0000000 2.4143792 0.0000000 0.0000000 0.0000000 2.3399820 6 Cs 1.2946371 0.0000000 0.0000000 0.0000000 1.2946371 0.0000000 0.0000000 0.0000000 1.3975534 7 Cs 1.2946371 0.0000000 0.0000000 0.0000000 1.2946371 0.0000000 0.0000000 0.0000000 1.3975534 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzz) -0.00000000 (yzz) -0.00000000 (yzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 11 66 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 3 3 0 ] 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: 295, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 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 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 5.228 ( 0.000 0.000 0.000) 0.000 5.228 ( 0.000 0.000 0.000) 0.000 6.963 ( 0.000 0.000 0.000) 0.000 9.119 ( 0.000 0.000 0.000) 0.000 9.515 ( 0.000 0.000 0.000) 0.000 11.492 ( 0.000 0.000 0.000) 0.000 11.492 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 11.439 11.439 0.000) 16.177 0.685 ( 14.164 14.164 0.000) 20.031 1.020 ( 21.070 21.070 0.000) 29.797 1.549 ( -0.683 -0.683 0.000) 0.965 1.605 ( 1.859 1.859 0.000) 2.629 2.511 ( -4.721 -4.721 0.000) 6.677 2.571 ( 6.990 6.990 0.000) 9.885 3.043 ( -4.851 -4.851 0.000) 6.860 3.199 ( -6.977 -6.977 0.000) 9.867 3.394 ( 0.133 0.133 0.000) 0.188 3.625 ( 9.852 9.852 0.000) 13.932 3.687 ( 9.478 9.478 0.000) 13.404 3.746 ( 12.968 12.968 0.000) 18.339 4.242 ( 8.647 8.647 0.000) 12.229 5.395 ( 8.776 8.776 0.000) 12.411 6.899 ( -3.208 -3.208 0.000) 4.536 6.944 ( 3.272 3.272 0.000) 4.627 9.081 ( -1.695 -1.695 0.000) 2.397 9.496 ( -0.760 -0.760 0.000) 1.075 11.443 ( -2.320 -2.320 0.000) 3.281 13.094 ( 1.047 1.047 0.000) 1.481 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 10.742 10.742 0.000) 15.192 1.134 ( 8.230 8.230 0.000) 11.638 1.528 ( -0.011 -0.011 0.000) 0.015 1.631 ( 8.789 8.789 0.000) 12.429 1.699 ( 2.468 2.468 0.000) 3.490 2.345 ( -2.720 -2.720 0.000) 3.846 2.865 ( 6.299 6.299 0.000) 8.908 2.871 ( -3.859 -3.859 0.000) 5.458 2.918 ( -6.318 -6.318 0.000) 8.935 3.330 ( -3.757 -3.757 0.000) 5.313 3.957 ( 6.129 6.129 0.000) 8.667 4.048 ( 7.524 7.524 0.000) 10.641 4.525 ( 22.307 22.307 0.000) 31.546 4.606 ( 8.553 8.553 0.000) 12.096 5.980 ( 19.725 19.725 0.000) 27.895 6.690 ( -7.256 -7.256 0.000) 10.262 7.132 ( 6.035 6.035 0.000) 8.535 8.996 ( -2.312 -2.312 0.000) 3.269 9.472 ( -0.172 -0.172 0.000) 0.244 11.313 ( -3.918 -3.918 0.000) 5.540 13.143 ( 1.233 1.233 0.000) 1.744 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 7.874 7.874 0.000) 11.136 1.387 ( 4.488 4.488 0.000) 6.347 1.575 ( 2.630 2.630 0.000) 3.719 1.782 ( 1.346 1.346 0.000) 1.904 1.795 ( 0.792 0.792 0.000) 1.120 2.297 ( -0.365 -0.365 0.000) 0.516 2.704 ( -4.685 -4.685 0.000) 6.625 2.710 ( -3.723 -3.723 0.000) 5.265 3.030 ( -1.271 -1.271 0.000) 1.798 3.108 ( -3.520 -3.520 0.000) 4.979 4.058 ( -1.765 -1.765 0.000) 2.496 4.275 ( 3.755 3.755 0.000) 5.310 4.905 ( 5.896 5.896 0.000) 8.338 5.376 ( 17.825 17.825 0.000) 25.209 6.299 ( -11.814 -11.814 0.000) 16.707 6.920 ( 25.028 25.028 0.000) 35.395 7.462 ( 10.421 10.421 0.000) 14.737 8.897 ( -2.553 -2.553 0.000) 3.611 9.492 ( 1.079 1.079 0.000) 1.526 11.125 ( -5.381 -5.381 0.000) 7.610 13.185 ( 0.732 0.732 0.000) 1.035 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 2.382 2.382 0.000) 3.368 1.537 ( 3.608 3.608 0.000) 5.103 1.736 ( 4.357 4.357 0.000) 6.162 1.806 ( 0.031 0.031 0.000) 0.044 1.806 ( 0.455 0.455 0.000) 0.643 2.259 ( -1.659 -1.659 0.000) 2.346 2.464 ( -7.115 -7.115 0.000) 10.062 2.614 ( -1.216 -1.216 0.000) 1.720 2.714 ( -8.674 -8.674 0.000) 12.267 3.164 ( 1.674 1.674 0.000) 2.367 3.822 ( -8.828 -8.828 0.000) 12.484 4.401 ( 3.272 3.272 0.000) 4.627 5.082 ( 2.899 2.899 0.000) 4.099 5.764 ( -13.702 -13.702 0.000) 19.378 5.923 ( 9.205 9.205 0.000) 13.018 7.912 ( 22.380 22.380 0.000) 31.650 7.945 ( 12.042 12.042 0.000) 17.030 8.796 ( -2.230 -2.230 0.000) 3.154 9.546 ( 1.376 1.376 0.000) 1.946 10.870 ( -7.068 -7.068 0.000) 9.996 13.198 ( -0.070 -0.070 0.000) 0.099 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 0.948 0.948 0.000) 1.340 1.637 ( 1.259 1.259 0.000) 1.780 1.801 ( -0.133 -0.133 0.000) 0.189 1.839 ( 0.806 0.806 0.000) 1.140 1.866 ( 1.792 1.792 0.000) 2.534 2.184 ( -1.441 -1.441 0.000) 2.038 2.185 ( -4.964 -4.964 0.000) 7.020 2.436 ( -4.013 -4.013 0.000) 5.675 2.589 ( -0.209 -0.209 0.000) 0.295 3.211 ( 0.615 0.615 0.000) 0.870 3.486 ( -5.522 -5.522 0.000) 7.809 4.575 ( 4.531 4.531 0.000) 6.408 5.154 ( 0.785 0.785 0.000) 1.110 5.269 ( -8.895 -8.895 0.000) 12.579 6.160 ( 2.763 2.763 0.000) 3.908 8.323 ( 5.297 5.297 0.000) 7.491 8.623 ( 10.548 10.548 0.000) 14.918 8.729 ( -0.909 -0.909 0.000) 1.285 9.589 ( 0.581 0.581 0.000) 0.822 10.598 ( -4.864 -4.864 0.000) 6.879 13.188 ( -0.252 -0.252 0.000) 0.357 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.000 7.560 1.525) 7.712 1.417 ( -0.000 13.258 -1.010) 13.297 1.460 ( 0.000 -1.283 -1.012) 1.634 1.675 ( -0.000 0.949 1.614) 1.872 2.047 ( -0.000 0.636 5.330) 5.368 2.292 ( 0.000 3.305 -0.903) 3.426 2.565 ( -0.000 2.112 0.090) 2.114 2.606 ( 0.000 -2.317 -0.839) 2.465 3.390 ( 0.000 -3.192 0.508) 3.232 3.643 ( 0.000 3.562 -1.117) 3.733 3.804 ( -0.000 3.962 0.471) 3.990 4.074 ( -0.000 11.152 1.644) 11.273 4.896 ( 0.000 -7.136 -0.657) 7.166 4.923 ( 0.000 10.352 -9.834) 14.278 5.322 ( -0.000 11.701 4.299) 12.465 6.465 ( 0.000 -7.980 -4.997) 9.416 8.373 ( -0.000 19.675 13.736) 23.995 9.003 ( 0.000 16.457 -18.894) 25.056 9.821 ( -0.000 0.596 12.440) 12.455 11.480 ( 0.000 -0.146 -0.012) 0.147 12.617 ( 0.000 -12.508 -0.089) 12.508 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.35 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 1.879 2.973 0.225) 3.525 1.448 ( 1.607 -0.124 0.186) 1.622 1.611 ( 1.930 0.136 -1.464) 2.426 1.747 ( -0.118 6.769 -0.101) 6.771 1.967 ( -0.871 -2.960 2.165) 3.770 2.342 ( -3.038 2.228 -0.875) 3.867 2.565 ( -1.402 -0.207 0.019) 1.417 2.804 ( 16.079 0.893 0.749) 16.121 3.169 ( -12.371 -0.612 -0.490) 12.396 3.645 ( -16.786 1.589 0.557) 16.870 3.847 ( 10.527 0.052 -0.164) 10.529 4.283 ( -2.497 2.015 -0.838) 3.316 4.958 ( 21.196 5.574 0.516) 21.923 5.209 ( 15.308 -4.709 -3.569) 16.408 5.510 ( 0.531 5.207 3.954) 6.559 6.241 ( -7.648 -6.058 -3.535) 10.377 8.544 ( -2.131 3.945 8.689) 9.777 9.291 ( -3.192 9.571 -12.375) 15.967 9.864 ( -4.474 4.933 6.041) 8.991 11.350 ( -10.388 -1.167 0.119) 10.454 12.553 ( 13.697 -5.823 0.432) 14.889 ======================= Grid point 13 (9/84) ======================= q-point: (-0.65 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 2.818 -0.275 -1.397) 3.157 1.520 ( 4.008 -0.910 -0.470) 4.136 1.608 ( 3.036 -2.630 2.484) 4.723 1.786 ( -0.601 -1.048 -2.954) 3.192 1.995 ( -0.140 4.276 0.310) 4.289 2.256 ( -5.289 -1.435 -1.954) 5.818 2.508 ( -3.478 -0.962 1.076) 3.765 2.896 ( -11.752 -1.171 -0.163) 11.811 3.107 ( 10.048 -1.128 1.514) 10.224 3.287 ( -17.088 1.816 -1.033) 17.215 4.030 ( -0.725 -0.688 -2.130) 2.352 4.168 ( 1.117 0.235 1.562) 1.935 5.334 ( 6.806 -7.799 -1.804) 10.507 5.539 ( 9.710 -9.761 3.326) 14.164 5.835 ( 44.735 7.728 1.093) 45.411 5.981 ( -12.859 4.642 0.004) 13.672 8.539 ( -3.462 2.118 3.740) 5.519 9.132 ( -7.808 -18.041 -6.870) 20.824 9.795 ( -4.764 1.564 2.051) 5.417 11.130 ( -10.777 2.637 -0.156) 11.096 12.856 ( 13.722 4.274 -0.220) 14.374 ======================= Grid point 14 (10/84) ======================= q-point: (-0.65 -0.02 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 4.406 -4.104 -2.360) 6.468 1.543 ( 3.565 -2.169 -2.161) 4.699 1.662 ( 2.463 0.048 0.303) 2.482 1.761 ( 1.194 -1.663 0.142) 2.052 2.029 ( -1.287 0.074 -4.924) 5.089 2.143 ( -3.567 1.198 1.774) 4.160 2.378 ( -6.388 0.257 5.436) 8.391 2.716 ( -4.266 0.399 -1.950) 4.707 2.962 ( -12.975 4.950 0.289) 13.890 3.313 ( 4.812 -0.144 -3.228) 5.796 3.798 ( -8.803 -1.187 3.749) 9.642 4.430 ( 8.699 5.491 -3.829) 10.976 5.089 ( -3.545 -11.807 -1.058) 12.374 5.595 ( 16.794 -13.854 5.352) 22.418 5.905 ( -12.571 11.897 2.241) 17.453 7.007 ( 51.742 5.317 0.247) 52.015 8.302 ( -8.647 -40.768 -2.035) 41.724 8.514 ( -3.597 2.774 2.243) 5.066 9.783 ( -4.796 5.295 -3.662) 8.028 11.023 ( -7.966 5.323 -0.094) 9.581 13.149 ( 5.656 2.741 0.019) 6.285 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.35 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -11.146 2.532 5.149) 12.536 1.179 ( -9.380 6.641 3.344) 11.969 1.508 ( 0.146 2.006 -0.829) 2.175 1.667 ( -1.565 1.626 -0.779) 2.387 1.874 ( -11.262 -0.609 8.069) 13.868 2.290 ( 2.746 -1.267 -2.279) 3.786 2.645 ( 3.277 3.168 -2.755) 5.326 2.746 ( 0.006 11.660 0.563) 11.674 3.161 ( -1.244 -15.490 -1.851) 15.650 3.519 ( -3.948 -10.487 2.361) 11.451 3.828 ( -2.970 11.804 -0.879) 12.204 4.022 ( -8.457 8.920 -0.972) 12.330 4.553 ( -16.211 4.476 -7.213) 18.299 4.921 ( -15.448 -1.868 3.602) 15.972 5.478 ( 1.089 28.704 -3.227) 28.906 6.578 ( 8.248 -4.771 -5.306) 10.906 7.671 ( -39.307 -4.153 0.199) 39.526 8.823 ( -0.478 -2.214 -9.416) 9.685 9.860 ( 6.897 -3.527 20.773) 22.170 11.401 ( 0.778 -6.929 0.130) 6.973 12.916 ( 5.406 8.120 -3.593) 10.396 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.35 -0.02 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -7.380 7.380 9.345) 14.009 1.184 ( -7.643 7.643 4.162) 11.582 1.528 ( -1.267 1.267 0.013) 1.792 1.670 ( -2.746 2.746 -2.579) 4.662 1.726 ( -7.061 7.061 8.446) 13.079 2.311 ( 2.519 -2.519 -2.363) 4.275 2.790 ( 3.106 -3.106 -4.175) 6.060 2.854 ( 3.434 -3.434 -1.714) 5.150 2.959 ( -3.316 3.316 1.480) 4.918 3.365 ( 4.169 -4.169 2.716) 6.492 3.759 ( -8.388 8.388 -11.062) 16.220 4.139 ( -9.062 9.062 3.588) 13.308 4.544 ( -19.072 19.072 0.417) 26.975 4.607 ( -8.450 8.450 0.011) 11.951 5.978 ( -19.820 19.820 -0.225) 28.031 6.612 ( 7.130 -7.130 -5.379) 11.429 7.023 ( -13.301 13.301 -9.813) 21.216 8.807 ( 3.397 -3.397 -4.797) 6.790 9.905 ( 7.659 -7.659 24.516) 26.802 11.317 ( 3.904 -3.904 0.319) 5.530 13.069 ( -3.949 3.949 -5.915) 8.135 ======================= Grid point 22 (13/84) ======================= q-point: (-0.30 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 0.000 -11.559 -3.081) 11.962 1.138 ( 0.000 -13.242 -5.646) 14.395 1.485 ( -0.000 1.164 1.975) 2.292 1.651 ( 0.000 -1.665 0.178) 1.675 1.881 ( 0.000 -14.053 -8.857) 16.611 2.314 ( -0.000 4.138 2.588) 4.881 2.516 ( 0.000 -2.528 -0.274) 2.543 2.683 ( -0.000 5.268 2.476) 5.820 3.449 ( 0.000 1.909 -0.885) 2.104 3.553 ( -0.000 -5.065 1.791) 5.372 3.706 ( 0.000 -5.385 -0.607) 5.419 3.842 ( 0.000 -11.164 -2.214) 11.381 4.612 ( -0.000 -19.725 12.830) 23.531 5.028 ( 0.000 -17.698 -2.964) 17.945 5.032 ( -0.000 5.983 0.610) 6.014 6.627 ( -0.000 7.678 5.427) 9.402 7.715 ( 0.000 -39.735 0.394) 39.737 8.846 ( -0.000 -0.491 9.187) 9.200 9.899 ( 0.000 7.724 -22.186) 23.492 11.484 ( -0.000 0.190 0.019) 0.191 12.819 ( -0.000 6.345 4.170) 7.593 ======================= Grid point 23 (14/84) ======================= q-point: (-0.30 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 4.201 -9.793 -12.368) 16.325 0.987 ( 11.458 -9.646 -5.122) 15.829 1.497 ( 1.250 -4.520 0.374) 4.704 1.592 ( 5.365 -10.796 -6.313) 13.608 1.628 ( 1.287 -4.139 -1.103) 4.473 2.365 ( -2.624 4.241 2.614) 5.631 2.660 ( 13.165 -1.565 -0.324) 13.262 2.837 ( 1.681 8.266 3.099) 8.987 3.129 ( -14.784 -1.753 2.611) 15.115 3.447 ( -3.725 -2.901 -1.642) 4.999 3.653 ( 2.968 -14.674 8.371) 17.152 3.870 ( 14.907 -8.411 -1.582) 17.189 4.206 ( 9.529 -13.988 2.528) 17.113 4.562 ( -1.557 -18.828 -3.018) 19.131 5.478 ( 25.493 -1.380 1.831) 25.596 6.721 ( -3.438 3.568 6.148) 7.896 6.921 ( 0.472 -30.699 15.782) 34.521 8.883 ( -3.496 5.881 0.389) 6.853 10.058 ( -6.458 12.467 -30.888) 33.930 11.416 ( -5.410 0.858 -0.170) 5.481 12.946 ( 7.057 -2.605 10.186) 12.662 ======================= Grid point 26 (15/84) ======================= q-point: (-0.30 -0.03 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 6.006 3.478 -1.391) 7.078 1.392 ( 8.320 -0.439 0.018) 8.332 1.525 ( 3.260 4.239 0.861) 5.417 1.686 ( 0.543 1.141 -1.170) 1.723 2.007 ( 1.131 -3.183 -5.376) 6.349 2.282 ( 2.371 -0.846 1.408) 2.884 2.585 ( -2.015 -0.672 1.620) 2.672 2.774 ( 1.829 15.389 -0.954) 15.527 3.175 ( 0.127 -14.068 1.266) 14.126 3.595 ( 3.251 -14.676 -1.680) 15.126 3.847 ( 0.046 12.322 -0.199) 12.324 4.188 ( 6.950 2.915 1.574) 7.699 4.811 ( 9.272 8.852 3.149) 13.200 5.179 ( 8.983 5.472 -0.193) 10.520 5.447 ( -0.878 18.256 0.466) 18.283 6.402 ( -8.782 -6.089 4.900) 11.756 8.341 ( 20.778 -3.077 -13.168) 24.791 8.967 ( 15.742 -3.494 18.357) 24.433 9.787 ( 0.229 -2.992 -11.991) 12.361 11.380 ( -1.353 -8.451 -0.139) 8.559 12.743 ( -10.604 10.717 0.175) 15.077 ======================= Grid point 27 (16/84) ======================= q-point: (-0.30 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 1.897 2.469 0.104) 3.115 1.501 ( 2.159 3.318 -1.116) 4.113 1.664 ( -1.262 3.007 1.629) 3.646 1.746 ( 4.346 0.016 0.325) 4.358 1.948 ( 0.147 -0.917 -3.830) 3.941 2.268 ( 0.193 -3.925 2.467) 4.640 2.528 ( -0.999 -2.167 0.517) 2.441 2.907 ( 0.124 -12.495 1.147) 12.548 3.107 ( 1.316 11.409 -1.828) 11.629 3.265 ( 0.204 -19.183 -0.556) 19.192 4.032 ( -0.132 3.144 2.153) 3.813 4.179 ( -0.656 -2.837 -0.610) 2.975 5.331 ( 7.611 3.838 1.438) 8.645 5.529 ( 9.877 14.231 -3.593) 17.691 5.853 ( -9.108 42.760 0.051) 43.719 6.026 ( -8.047 -12.862 3.497) 15.570 8.486 ( 4.036 -3.304 -7.258) 8.938 9.187 ( 10.640 -7.117 11.195) 17.006 9.758 ( 3.369 -5.284 -5.698) 8.470 11.126 ( -2.371 -10.713 -0.154) 10.973 12.850 ( -3.946 13.909 -0.215) 14.460 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.70 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.471 3.210 1.802) 3.711 1.597 ( -0.491 3.029 0.735) 3.155 1.674 ( -2.352 3.236 -1.850) 4.408 1.779 ( 0.151 0.130 1.879) 1.889 1.994 ( 3.002 0.071 -2.264) 3.761 2.153 ( -1.745 -4.566 3.184) 5.833 2.413 ( -3.083 -5.695 -4.142) 7.687 2.697 ( 1.473 -7.721 3.502) 8.605 2.896 ( 1.620 -16.363 -0.445) 16.449 3.300 ( 1.358 4.863 0.064) 5.050 3.824 ( -1.570 -13.524 -0.461) 13.623 4.327 ( 3.723 9.011 1.359) 9.844 5.314 ( -8.246 -4.585 1.743) 9.594 5.684 ( 7.535 -14.686 -0.712) 16.522 5.814 ( -6.659 14.231 -4.300) 16.290 6.896 ( 3.876 54.354 0.147) 54.493 8.467 ( 1.788 -3.390 -1.957) 4.303 8.949 ( -18.867 -9.633 3.828) 21.527 9.707 ( 2.257 -3.658 -0.581) 4.337 10.925 ( 3.391 -9.362 0.062) 9.958 13.083 ( 2.529 8.059 0.119) 8.448 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.70 -0.03 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -1.616 1.616 2.186) 3.162 1.601 ( -2.990 2.990 2.543) 4.934 1.692 ( -1.251 1.251 -0.699) 1.902 1.787 ( -1.066 1.066 -0.520) 1.594 2.023 ( -0.052 0.052 1.571) 1.573 2.078 ( 2.150 -2.150 0.103) 3.042 2.285 ( 2.095 -2.095 -7.193) 7.779 2.647 ( 3.212 -3.212 4.775) 6.591 2.732 ( 9.073 -9.073 -0.058) 12.831 3.373 ( -1.137 1.137 4.187) 4.485 3.631 ( 6.967 -6.967 -5.088) 11.090 4.529 ( -0.527 0.527 4.831) 4.888 5.072 ( -3.169 3.169 -0.284) 4.491 5.643 ( 12.117 -12.117 -1.625) 17.213 5.894 ( -11.669 11.669 -5.316) 17.338 7.909 ( -22.260 22.260 -0.090) 31.481 8.225 ( -12.928 12.928 4.945) 18.940 8.456 ( 1.541 -1.541 -3.969) 4.528 9.699 ( 3.332 -3.332 2.019) 5.126 10.869 ( 7.186 -7.186 -0.030) 10.163 13.202 ( -0.011 0.011 0.113) 0.114 ======================= Grid point 33 (19/84) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -0.000 16.841 0.000) 16.841 0.392 ( -0.000 18.692 0.000) 18.692 0.802 ( -0.000 34.713 0.000) 34.713 1.558 ( 0.000 -0.675 -0.000) 0.675 1.583 ( -0.000 1.584 0.000) 1.584 2.423 ( -0.000 1.298 0.000) 1.298 2.571 ( 0.000 -5.253 -0.000) 5.253 3.073 ( 0.000 -10.681 -0.000) 10.681 3.415 ( -0.000 2.643 0.000) 2.643 3.436 ( -0.000 5.396 0.000) 5.396 3.457 ( -0.000 5.674 0.000) 5.674 3.460 ( -0.000 2.716 0.000) 2.716 3.748 ( -0.000 25.328 0.000) 25.328 4.158 ( -0.000 12.834 0.000) 12.834 5.206 ( 0.000 -2.095 -0.000) 2.095 6.932 ( 0.000 -3.001 -0.000) 3.001 6.941 ( -0.000 6.972 0.000) 6.972 9.100 ( 0.000 -1.564 -0.000) 1.564 9.505 ( 0.000 -0.893 -0.000) 0.893 11.491 ( 0.000 -0.105 -0.000) 0.105 13.063 ( 0.000 -0.968 -0.000) 0.968 ======================= Grid point 34 (20/84) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 5.838 15.790 0.000) 16.834 0.927 ( 12.115 11.059 0.000) 16.403 1.459 ( 6.837 19.181 0.000) 20.363 1.533 ( -0.364 -0.858 -0.000) 0.932 1.647 ( 2.279 2.043 0.000) 3.061 2.405 ( -2.754 -4.908 -0.000) 5.628 2.656 ( 13.327 2.550 0.000) 13.568 2.872 ( 0.446 -9.182 -0.000) 9.193 3.164 ( -14.409 0.791 0.000) 14.431 3.418 ( -5.426 2.456 0.000) 5.956 3.808 ( 14.969 3.045 0.000) 15.276 3.825 ( 10.086 10.327 0.000) 14.435 4.238 ( -0.672 27.163 0.000) 27.171 4.504 ( 2.246 16.010 0.000) 16.167 5.500 ( 25.055 2.553 -0.000) 25.185 6.804 ( -3.844 -6.036 -0.000) 7.156 7.142 ( -3.620 17.168 0.000) 17.546 9.048 ( -2.262 -0.868 -0.000) 2.423 9.480 ( -0.432 -0.629 -0.000) 0.763 11.414 ( -5.570 -0.843 0.000) 5.633 13.076 ( 4.557 -3.027 -0.000) 5.470 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 5.712 12.759 0.000) 13.979 1.279 ( 6.118 6.220 0.000) 8.725 1.537 ( 1.329 1.079 0.000) 1.712 1.736 ( 2.868 0.910 0.000) 3.009 1.784 ( 0.349 5.932 0.000) 5.942 2.305 ( -0.527 -1.144 -0.000) 1.260 2.709 ( -0.124 -7.216 -0.000) 7.217 2.914 ( -11.875 0.943 0.000) 11.912 2.952 ( 8.051 3.258 0.000) 8.685 3.270 ( -9.974 -1.977 -0.000) 10.168 4.085 ( -1.100 5.469 0.000) 5.579 4.117 ( 11.363 0.237 -0.000) 11.365 4.844 ( 0.641 13.721 0.000) 13.736 4.948 ( 22.496 17.603 0.000) 28.564 6.182 ( 36.989 -0.307 -0.000) 36.990 6.514 ( -9.021 -9.872 -0.000) 13.373 7.512 ( -6.858 29.721 0.000) 30.502 8.984 ( -5.181 2.112 0.000) 5.594 9.480 ( 0.209 1.028 0.000) 1.049 11.249 ( -6.913 -2.745 -0.000) 7.438 13.112 ( 6.207 -4.349 -0.000) 7.579 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 3.884 5.578 0.000) 6.797 1.466 ( 3.283 3.374 0.000) 4.708 1.658 ( 3.282 5.831 0.000) 6.692 1.785 ( 2.035 -1.070 -0.000) 2.299 1.816 ( -1.540 1.067 0.000) 1.874 2.285 ( -0.910 -0.872 -0.000) 1.260 2.564 ( -2.410 -5.857 -0.000) 6.333 2.713 ( -8.701 0.606 0.000) 8.723 2.938 ( -12.932 -4.458 -0.000) 13.679 3.133 ( 2.064 3.151 0.000) 3.767 4.001 ( -8.490 -3.862 -0.000) 9.327 4.292 ( 7.640 -0.890 -0.000) 7.691 5.075 ( -1.753 10.070 0.000) 10.222 5.664 ( 16.361 10.554 0.000) 19.470 6.043 ( -13.410 -13.089 -0.000) 18.739 6.991 ( 49.551 -5.990 -0.000) 49.911 8.015 ( -4.457 27.937 0.000) 28.290 8.931 ( -9.411 7.578 0.000) 12.083 9.526 ( 0.624 2.356 0.000) 2.437 11.019 ( -7.663 -5.241 -0.000) 9.284 13.149 ( 5.337 -3.598 -0.000) 6.436 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 1.241 2.625 0.000) 2.903 1.596 ( 2.663 2.142 0.000) 3.417 1.786 ( 1.670 -1.936 -0.000) 2.556 1.820 ( 0.612 0.467 0.000) 0.770 1.829 ( 1.639 4.442 0.000) 4.734 2.218 ( -1.855 -2.309 -0.000) 2.961 2.317 ( -7.315 -6.811 -0.000) 9.995 2.595 ( -11.208 -2.860 -0.000) 11.568 2.624 ( -3.316 1.711 0.000) 3.731 3.222 ( -0.756 4.253 0.000) 4.320 3.657 ( -11.052 -6.967 -0.000) 13.065 4.452 ( 7.298 2.595 0.000) 7.746 5.190 ( -3.856 7.126 0.000) 8.102 5.494 ( -12.885 -12.434 -0.000) 17.906 6.037 ( 9.124 1.853 0.000) 9.310 7.896 ( 41.811 0.073 -0.000) 41.811 8.359 ( 3.436 6.294 0.000) 7.170 8.895 ( -11.348 7.626 0.000) 13.672 9.583 ( -0.034 2.273 0.000) 2.273 10.745 ( -8.384 -4.174 -0.000) 9.365 13.179 ( 1.997 -0.958 -0.000) 2.215 ======================= Grid point 38 (24/84) ======================= q-point: ( 0.05 0.95 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -1.274 1.274 0.000) 1.802 1.647 ( 0.276 -0.276 -0.000) 0.390 1.781 ( 1.855 -1.855 -0.000) 2.624 1.839 ( 0.887 -0.887 -0.000) 1.255 1.896 ( -1.069 1.069 0.000) 1.512 2.136 ( -0.536 0.536 0.000) 0.758 2.163 ( 0.486 -0.486 -0.000) 0.687 2.439 ( -4.264 4.264 0.000) 6.031 2.611 ( -2.150 2.150 0.000) 3.040 3.272 ( -5.133 5.133 0.000) 7.259 3.429 ( -0.160 0.160 0.000) 0.226 4.619 ( 0.933 -0.933 -0.000) 1.319 5.157 ( 1.080 -1.080 -0.000) 1.528 5.227 ( -6.103 6.103 0.000) 8.630 6.146 ( 4.169 -4.169 -0.000) 5.896 8.386 ( -0.762 0.762 0.000) 1.078 8.610 ( 10.360 -10.360 -0.000) 14.651 8.677 ( 5.569 -5.569 -0.000) 7.875 9.607 ( -1.247 1.247 0.000) 1.764 10.597 ( -4.761 4.761 0.000) 6.732 13.189 ( -0.375 0.375 0.000) 0.531 ======================= Grid point 47 (25/84) ======================= q-point: ( 0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -0.000 3.541 0.313) 3.555 1.433 ( 0.000 -1.373 -0.154) 1.382 1.591 ( 0.000 1.198 -1.436) 1.870 1.749 ( -0.000 7.848 0.061) 7.848 1.979 ( -0.000 -4.565 1.451) 4.790 2.378 ( -0.000 3.123 -0.251) 3.133 2.585 ( -0.000 -0.028 0.697) 0.697 2.596 ( -0.000 0.815 0.045) 0.817 3.337 ( 0.000 -1.600 0.073) 1.602 3.692 ( 0.000 1.064 -0.473) 1.164 3.862 ( -0.000 1.608 0.113) 1.612 4.269 ( -0.000 6.787 0.868) 6.843 4.761 ( 0.000 -5.094 -0.473) 5.116 5.029 ( 0.000 0.348 -3.963) 3.979 5.513 ( -0.000 6.379 3.690) 7.369 6.321 ( 0.000 -5.369 -3.562) 6.443 8.566 ( -0.000 3.921 9.206) 10.006 9.323 ( 0.000 9.145 -12.526) 15.509 9.914 ( -0.000 5.534 5.870) 8.067 11.478 ( 0.000 -0.058 -0.004) 0.058 12.388 ( 0.000 -7.217 0.628) 7.244 ======================= Grid point 48 (26/84) ======================= q-point: (-0.61 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 2.054 -1.661 -0.619) 2.713 1.452 ( 2.333 0.101 -0.116) 2.338 1.557 ( 1.834 -4.239 2.440) 5.224 1.797 ( -0.456 -2.735 -3.399) 4.387 2.000 ( -0.325 6.212 -0.598) 6.249 2.354 ( -3.892 -1.223 -1.911) 4.505 2.560 ( -1.742 -0.460 0.458) 1.859 2.805 ( 16.262 -0.771 0.605) 16.292 3.156 ( -12.946 -0.566 0.541) 12.969 3.659 ( -16.663 -0.195 -0.550) 16.674 3.853 ( 11.269 0.570 -0.672) 11.304 4.266 ( -3.853 -3.601 0.526) 5.300 4.971 ( 21.629 -7.409 -0.547) 22.870 5.147 ( 17.516 2.289 1.845) 17.761 5.531 ( -0.416 -4.289 1.892) 4.706 6.202 ( -7.819 2.775 -0.394) 8.307 8.598 ( -2.189 2.249 4.918) 5.834 9.254 ( -4.054 -16.168 -9.559) 19.215 9.886 ( -3.699 -0.243 3.747) 5.271 11.353 ( -10.227 1.349 -0.118) 10.316 12.564 ( 13.371 6.476 -0.430) 14.863 ======================= Grid point 49 (27/84) ======================= q-point: (-0.61 -0.06 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 3.143 -4.940 -2.102) 6.221 1.458 ( 4.460 -2.453 -1.948) 5.450 1.588 ( 4.510 -0.347 1.738) 4.846 1.741 ( 0.842 -2.820 -1.425) 3.270 2.073 ( -2.612 2.351 -4.614) 5.800 2.217 ( -3.711 -1.746 -0.248) 4.109 2.500 ( -4.445 0.574 2.223) 5.003 2.861 ( -10.719 -2.219 1.262) 11.019 3.077 ( 9.766 -1.542 0.717) 9.913 3.327 ( -13.404 1.915 -2.047) 13.694 3.964 ( -6.204 -6.106 0.971) 8.759 4.214 ( 11.074 3.963 -0.690) 11.782 5.088 ( 12.211 -14.695 -0.167) 19.107 5.278 ( 6.380 -14.845 2.270) 16.317 6.005 ( 42.919 7.657 2.461) 43.666 6.148 ( -10.351 9.883 1.907) 14.438 8.475 ( -7.582 -42.784 1.010) 43.462 8.593 ( -3.960 2.987 -0.642) 5.001 9.888 ( -5.267 7.641 -4.756) 10.428 11.197 ( -9.180 3.291 -0.200) 9.754 12.973 ( 11.081 5.572 0.220) 12.405 ======================= Grid point 50 (28/84) ======================= q-point: (-0.61 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 5.002 -5.002 -2.312) 7.442 1.495 ( 3.280 -3.280 -3.806) 6.000 1.645 ( 2.087 -2.087 -1.819) 3.467 1.716 ( 2.566 -2.566 2.627) 4.479 2.028 ( -0.669 0.669 -8.320) 8.374 2.183 ( -2.184 2.184 2.508) 3.978 2.438 ( -5.432 5.432 5.214) 9.285 2.724 ( -0.965 0.965 0.471) 1.443 3.087 ( -6.113 6.113 0.458) 8.657 3.290 ( 1.723 -1.723 -4.739) 5.329 3.774 ( 0.812 -0.812 5.477) 5.596 4.484 ( 2.590 -2.590 -5.902) 6.946 4.893 ( 5.712 -5.712 0.361) 8.086 5.261 ( 18.665 -18.665 6.273) 27.132 6.143 ( -11.129 11.129 2.406) 15.921 6.919 ( 25.069 -25.069 0.036) 35.454 7.564 ( 18.303 -18.303 2.451) 26.000 8.587 ( -4.314 4.314 0.316) 6.110 9.919 ( -7.930 7.930 -7.272) 13.366 11.133 ( -5.611 5.611 -0.193) 7.937 13.153 ( 2.900 -2.900 0.883) 4.195 ======================= Grid point 55 (29/84) ======================= q-point: ( 0.39 -0.06 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -9.265 4.832 4.482) 11.370 1.315 ( -5.562 5.959 2.972) 8.676 1.553 ( -1.499 2.212 1.212) 2.934 1.715 ( -1.372 2.775 -1.636) 3.501 1.860 ( -5.560 -0.627 6.527) 8.597 2.271 ( 1.293 -0.773 -2.468) 2.891 2.648 ( 6.212 -1.215 -4.417) 7.718 2.865 ( -1.496 -10.211 -2.010) 10.514 3.021 ( -2.288 8.744 2.644) 9.417 3.299 ( 2.122 -10.694 2.575) 11.203 3.930 ( -7.080 0.526 -7.746) 10.508 4.214 ( 0.131 10.239 3.726) 10.897 4.816 ( -13.891 8.268 -1.800) 16.265 4.967 ( -17.796 14.102 0.511) 22.712 6.165 ( 0.560 38.562 -1.626) 38.600 6.438 ( 9.708 -8.784 -5.034) 14.026 7.560 ( -36.489 -5.953 1.642) 37.008 8.765 ( 0.113 -3.203 -9.755) 10.268 9.772 ( 4.987 -4.620 16.996) 18.305 11.252 ( 2.792 -6.906 0.268) 7.454 13.084 ( 2.554 7.124 -2.216) 7.886 ======================= Grid point 58 (30/84) ======================= q-point: (-0.26 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 -14.521 -5.177) 15.416 0.897 ( 0.000 -10.200 -13.840) 17.193 1.506 ( -0.000 0.876 2.772) 2.907 1.511 ( 0.000 -20.208 -9.356) 22.269 1.619 ( 0.000 -3.272 -1.263) 3.507 2.412 ( -0.000 4.972 3.035) 5.825 2.467 ( 0.000 -2.103 -0.572) 2.179 2.823 ( -0.000 8.289 3.630) 9.049 3.411 ( -0.000 -7.757 4.097) 8.772 3.446 ( -0.000 -5.160 2.372) 5.679 3.608 ( 0.000 -4.101 -2.014) 4.569 3.636 ( 0.000 -8.738 -2.694) 9.144 4.160 ( -0.000 -21.740 11.213) 24.461 4.614 ( 0.000 -21.513 -3.556) 21.805 5.136 ( -0.000 4.145 0.560) 4.183 6.755 ( -0.000 0.198 6.799) 6.802 6.923 ( -0.000 -32.810 17.307) 37.095 8.923 ( -0.000 7.771 -1.702) 7.956 10.131 ( 0.000 15.559 -33.341) 36.793 11.488 ( -0.000 0.174 0.025) 0.176 12.855 ( -0.000 -3.226 12.222) 12.641 ======================= Grid point 59 (31/84) ======================= q-point: (-0.26 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 7.745 -7.745 -15.482) 18.964 0.769 ( 12.770 -12.770 -6.754) 19.281 1.198 ( 14.921 -14.921 -16.303) 26.666 1.544 ( 0.366 -0.366 -0.009) 0.518 1.567 ( 1.991 -1.991 3.299) 4.337 2.451 ( -3.617 3.617 3.622) 6.268 2.584 ( 7.041 -7.041 -1.098) 10.018 2.945 ( 4.103 -4.103 7.244) 9.282 3.146 ( -6.925 6.925 3.596) 10.433 3.317 ( 7.965 -7.965 11.668) 16.218 3.442 ( -0.196 0.196 -3.158) 3.170 3.653 ( 10.393 -10.393 -1.863) 14.815 4.057 ( 5.028 -5.028 -6.564) 9.677 4.243 ( 8.733 -8.733 -0.070) 12.350 5.389 ( 8.816 -8.816 0.494) 12.478 6.298 ( 23.854 -23.854 30.556) 45.516 6.852 ( -3.663 3.663 6.929) 8.651 9.043 ( -8.705 8.705 -8.555) 14.992 10.368 ( -17.368 17.368 -39.419) 46.445 11.444 ( -2.240 2.240 -0.132) 3.171 12.812 ( 10.155 -10.155 19.369) 24.112 ======================= Grid point 62 (32/84) ======================= q-point: (-0.26 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 5.310 3.130 -1.016) 6.247 1.422 ( 5.445 3.334 -1.501) 6.559 1.604 ( 3.961 3.280 -0.188) 5.146 1.723 ( -0.429 2.388 0.054) 2.427 1.938 ( 1.869 -3.297 -5.502) 6.681 2.260 ( 0.192 -1.277 2.738) 3.027 2.560 ( -2.573 -1.640 2.666) 4.052 2.893 ( 1.116 -12.129 1.744) 12.304 3.066 ( 2.259 10.228 -2.072) 10.678 3.272 ( -0.764 -16.013 -2.076) 16.165 4.022 ( 1.916 0.354 3.986) 4.437 4.193 ( -1.026 4.257 -1.331) 4.577 5.102 ( 13.444 4.310 1.343) 14.182 5.283 ( 13.650 16.579 -1.693) 21.542 6.051 ( -8.875 39.614 1.039) 40.610 6.228 ( -10.647 -10.482 4.703) 15.664 8.253 ( 24.109 -5.455 -11.484) 27.256 8.866 ( 12.893 -6.137 16.351) 21.708 9.715 ( -0.322 -3.672 -10.315) 10.954 11.192 ( -3.292 -9.141 -0.226) 9.719 12.978 ( -7.055 10.902 0.162) 12.987 ======================= Grid point 63 (33/84) ======================= q-point: (-0.26 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 1.540 3.059 0.076) 3.426 1.568 ( 2.661 2.872 -1.572) 4.219 1.724 ( -0.071 2.522 2.195) 3.344 1.754 ( 0.795 1.047 -0.055) 1.316 1.934 ( 2.631 -0.442 -5.530) 6.140 2.193 ( -1.969 -3.335 4.623) 6.031 2.475 ( -2.509 -3.057 -0.204) 3.960 2.670 ( 0.683 -10.393 2.557) 10.725 2.895 ( -1.563 -16.520 -0.572) 16.603 3.259 ( 2.493 3.921 -3.159) 5.619 3.867 ( -2.577 -12.603 2.965) 13.202 4.297 ( -0.845 8.367 -1.090) 8.480 5.289 ( 9.116 -4.505 -0.497) 10.180 5.716 ( -8.159 -11.123 2.248) 13.976 5.857 ( 1.673 10.839 -1.006) 11.014 6.890 ( -3.462 53.854 -0.336) 53.966 8.419 ( 4.192 -2.962 -5.069) 7.214 9.010 ( 11.406 -9.769 8.350) 17.183 9.669 ( 1.843 -3.291 -4.026) 5.517 10.924 ( -3.290 -9.225 -0.059) 9.794 13.080 ( -2.331 8.136 -0.112) 8.464 ======================= Grid point 64 (34/84) ======================= q-point: ( 0.74 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 0.802 2.440 1.450) 2.949 1.630 ( 0.086 0.334 0.698) 0.779 1.737 ( -2.785 2.909 -0.851) 4.116 1.796 ( 0.354 1.310 0.846) 1.599 1.988 ( 2.783 -1.039 -5.344) 6.114 2.087 ( -2.036 -1.433 5.985) 6.482 2.300 ( -3.257 -4.729 -7.115) 9.143 2.568 ( 4.216 -5.611 5.783) 9.094 2.612 ( 2.760 -10.744 0.910) 11.130 3.357 ( 2.710 1.262 0.046) 2.990 3.551 ( 0.100 -12.274 -1.213) 12.334 4.490 ( 2.774 6.586 2.482) 7.566 5.207 ( -8.463 -5.041 0.831) 9.886 5.414 ( 9.577 -11.232 -1.113) 14.803 6.069 ( -5.072 10.262 -4.096) 12.158 7.930 ( 3.269 44.223 0.673) 44.349 8.410 ( 0.612 -1.791 0.058) 1.894 8.764 ( -18.301 -7.870 1.163) 19.955 9.648 ( 1.782 -2.188 -0.081) 2.823 10.744 ( 4.085 -8.472 -0.026) 9.405 13.181 ( 1.180 1.926 0.074) 2.260 ======================= Grid point 69 (35/84) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -0.000 18.150 0.000) 18.150 0.751 ( -0.000 16.237 0.000) 16.237 1.388 ( -0.000 23.278 0.000) 23.278 1.538 ( 0.000 -1.268 -0.000) 1.268 1.621 ( -0.000 1.960 0.000) 1.960 2.457 ( 0.000 -5.637 -0.000) 5.637 2.460 ( -0.000 2.296 0.000) 2.296 2.868 ( 0.000 -9.016 -0.000) 9.016 3.475 ( 0.000 -0.815 -0.000) 0.815 3.488 ( -0.000 4.312 0.000) 4.312 3.576 ( -0.000 6.118 0.000) 6.118 3.591 ( -0.000 9.534 0.000) 9.534 4.379 ( -0.000 31.836 0.000) 31.836 4.485 ( -0.000 17.999 0.000) 17.999 5.143 ( 0.000 -4.121 -0.000) 4.121 6.843 ( 0.000 -5.602 -0.000) 5.602 7.191 ( -0.000 18.474 0.000) 18.474 9.073 ( 0.000 -0.403 -0.000) 0.403 9.485 ( 0.000 -0.826 -0.000) 0.826 11.488 ( 0.000 -0.177 -0.000) 0.177 13.014 ( 0.000 -4.315 -0.000) 4.315 ======================= Grid point 70 (36/84) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 2.249 16.890 0.000) 17.039 1.140 ( 7.174 9.499 0.000) 11.903 1.516 ( 0.753 -0.658 -0.000) 1.000 1.679 ( 2.348 0.849 0.000) 2.497 1.778 ( 0.277 12.067 0.000) 12.071 2.323 ( -1.332 -2.888 -0.000) 3.180 2.704 ( 14.485 2.402 -0.000) 14.683 2.711 ( -0.086 -6.461 -0.000) 6.462 3.185 ( -14.436 0.861 0.000) 14.461 3.489 ( -11.435 4.194 0.000) 12.180 3.841 ( 14.959 0.672 -0.000) 14.975 4.034 ( 9.496 9.768 0.000) 13.623 4.669 ( -1.448 14.100 0.000) 14.174 4.849 ( -0.640 17.115 0.000) 17.127 5.515 ( 29.097 -1.269 -0.000) 29.124 6.657 ( -4.904 -8.216 -0.000) 9.569 7.638 ( -4.713 29.190 0.000) 29.568 9.081 ( -3.812 5.306 0.000) 6.533 9.480 ( -0.105 0.777 0.000) 0.784 11.399 ( -7.068 -0.761 0.000) 7.109 12.960 ( 7.471 -8.447 -0.000) 11.277 ======================= Grid point 71 (37/84) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 4.114 4.554 0.000) 6.137 1.397 ( 1.672 7.926 0.000) 8.100 1.598 ( 2.831 6.224 0.000) 6.837 1.730 ( 3.036 -1.556 -0.000) 3.411 1.867 ( -3.274 2.180 0.000) 3.933 2.298 ( -0.429 0.354 0.000) 0.556 2.595 ( -1.015 -4.095 -0.000) 4.219 2.930 ( -12.102 0.546 0.000) 12.114 3.016 ( 8.759 3.024 0.000) 9.266 3.249 ( -15.601 -0.128 0.000) 15.601 4.096 ( 11.257 -1.526 -0.000) 11.360 4.159 ( -6.637 1.677 0.000) 6.846 5.128 ( -2.919 13.606 0.000) 13.915 5.247 ( 24.089 12.325 0.000) 27.059 6.060 ( 38.668 -9.605 -0.000) 39.843 6.296 ( -11.049 -11.233 -0.000) 15.757 8.103 ( -3.936 22.571 0.000) 22.912 9.138 ( -10.162 13.844 0.000) 17.173 9.519 ( 0.123 2.956 0.000) 2.958 11.189 ( -9.112 -3.291 -0.000) 9.688 12.980 ( 10.843 -7.763 -0.000) 13.336 ======================= Grid point 72 (38/84) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 2.752 3.134 0.000) 4.171 1.536 ( 3.060 2.546 0.000) 3.981 1.737 ( 2.948 -3.231 -0.000) 4.373 1.802 ( 1.092 7.185 0.000) 7.268 1.830 ( -1.636 0.110 0.000) 1.639 2.259 ( -2.178 -1.716 -0.000) 2.773 2.454 ( -5.491 -5.188 -0.000) 7.554 2.733 ( -7.617 1.194 0.000) 7.710 2.878 ( -16.214 -1.322 0.000) 16.268 3.210 ( 2.539 4.167 0.000) 4.880 3.911 ( -13.092 -4.586 -0.000) 13.872 4.283 ( 9.209 0.863 -0.000) 9.249 5.285 ( -4.871 9.576 0.000) 10.743 5.781 ( -14.905 -11.745 -0.000) 18.977 5.798 ( 14.211 2.049 -0.000) 14.358 6.885 ( 53.640 -2.898 -0.000) 53.718 8.347 ( -0.990 6.981 0.000) 7.051 9.154 ( -13.506 7.948 0.000) 15.671 9.589 ( -0.527 3.868 0.000) 3.903 10.923 ( -9.157 -3.231 -0.000) 9.711 13.079 ( 8.175 -2.226 -0.000) 8.473 ======================= Grid point 73 (39/84) ======================= q-point: (-0.91 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 1.905 0.663 0.000) 2.017 1.630 ( 0.186 3.049 0.000) 3.055 1.727 ( 3.321 -3.698 -0.000) 4.970 1.815 ( 0.917 -1.026 -0.000) 1.376 1.914 ( -0.953 3.808 0.000) 3.926 2.170 ( -1.234 -2.237 -0.000) 2.555 2.207 ( -5.969 -3.462 -0.000) 6.900 2.601 ( -11.314 3.459 0.000) 11.831 2.668 ( -3.356 2.281 0.000) 4.058 3.336 ( 0.055 6.652 0.000) 6.652 3.549 ( -11.581 -3.468 -0.000) 12.089 4.528 ( 7.346 4.755 0.000) 8.751 5.221 ( -5.982 -9.162 -0.000) 10.942 5.403 ( -11.291 8.654 0.000) 14.226 5.996 ( 10.297 -5.801 -0.000) 11.818 7.937 ( 44.775 3.565 -0.000) 44.917 8.404 ( -0.108 0.881 0.000) 0.888 8.799 ( -10.057 -19.587 -0.000) 22.018 9.640 ( -1.938 3.296 0.000) 3.823 10.744 ( -8.502 4.054 0.000) 9.419 13.182 ( 1.902 1.252 0.000) 2.277 ======================= Grid point 84 (40/84) ======================= q-point: (-0.56 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.000 -2.270 -0.333) 2.294 1.429 ( -0.000 0.476 0.195) 0.514 1.538 ( -0.000 -5.150 2.297) 5.639 1.803 ( 0.000 -3.659 -3.491) 5.057 2.004 ( -0.000 7.236 -0.801) 7.281 2.400 ( 0.000 -0.962 -2.147) 2.353 2.583 ( -0.000 -0.538 0.942) 1.084 2.595 ( 0.000 -0.824 0.063) 0.827 3.338 ( -0.000 1.770 0.066) 1.771 3.684 ( 0.000 -1.781 0.119) 1.785 3.869 ( 0.000 -0.956 -0.432) 1.049 4.286 ( 0.000 -5.376 -0.539) 5.403 4.750 ( -0.000 4.339 0.390) 4.357 4.952 ( -0.000 -7.676 2.472) 8.064 5.539 ( -0.000 -4.346 1.304) 4.538 6.284 ( 0.000 2.125 -0.517) 2.187 8.622 ( -0.000 2.283 5.337) 5.805 9.296 ( 0.000 -15.164 -10.620) 18.513 9.927 ( -0.000 -1.227 4.454) 4.620 11.478 ( -0.000 0.047 0.004) 0.048 12.403 ( -0.000 8.152 -0.619) 8.176 ======================= Grid point 85 (41/84) ======================= q-point: (-0.56 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 3.709 -3.772 -2.574) 5.883 1.398 ( 0.734 -5.496 -0.389) 5.558 1.492 ( 4.531 -1.477 2.055) 5.189 1.727 ( 0.505 -3.534 -2.016) 4.100 2.122 ( -1.984 4.844 -3.117) 6.092 2.289 ( -3.077 -4.929 -2.934) 6.509 2.553 ( -1.278 0.200 1.032) 1.655 2.777 ( 16.060 -1.859 0.573) 16.178 3.142 ( -15.833 -0.956 1.450) 15.928 3.636 ( -14.234 -2.064 -1.558) 14.467 3.869 ( 13.815 0.777 -1.782) 13.951 4.144 ( -1.256 -7.993 2.102) 8.360 4.734 ( 12.204 -14.586 3.187) 19.284 5.195 ( 15.548 -1.845 -1.302) 15.711 5.388 ( 9.691 -6.042 4.334) 12.215 6.320 ( -6.020 7.560 1.880) 9.845 8.593 ( -3.876 -38.278 6.956) 39.098 8.666 ( -2.960 -2.129 -6.791) 7.708 9.983 ( -3.623 9.587 -5.298) 11.538 11.383 ( -8.224 1.297 -0.111) 8.326 12.737 ( 10.677 8.103 0.325) 13.407 ======================= Grid point 86 (42/84) ======================= q-point: (-0.56 -0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 3.273 -5.013 -3.223) 6.800 1.403 ( 5.735 -3.472 -4.583) 8.121 1.571 ( 4.846 -1.384 0.407) 5.056 1.672 ( 1.585 -4.105 1.609) 4.685 2.063 ( -2.429 -2.753 -10.118) 10.763 2.221 ( -1.508 1.945 1.528) 2.897 2.553 ( -3.889 5.127 3.386) 7.271 2.812 ( -9.457 -2.417 2.894) 10.181 3.048 ( 11.144 -1.576 -0.055) 11.255 3.367 ( -9.708 2.219 -2.654) 10.306 3.785 ( -2.198 -11.208 4.477) 12.267 4.294 ( 14.165 2.696 -3.603) 14.862 4.770 ( 17.174 -15.615 2.315) 23.327 4.945 ( 2.726 -17.799 2.121) 18.131 6.115 ( 41.930 1.962 2.297) 42.039 6.346 ( -8.289 9.098 2.692) 12.599 7.517 ( -3.914 -47.256 4.300) 47.612 8.683 ( -4.873 5.771 -1.176) 7.644 10.094 ( -8.738 12.248 -10.331) 18.251 11.259 ( -6.868 2.901 -0.253) 7.460 13.027 ( 9.052 -1.089 2.357) 9.417 ======================= Grid point 92 (43/84) ======================= q-point: ( 0.44 -0.11 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -6.595 6.595 2.737) 9.720 1.418 ( -4.164 4.164 2.620) 6.446 1.599 ( -2.466 2.466 1.881) 3.962 1.764 ( -1.647 1.647 -1.500) 2.771 1.857 ( -0.606 0.606 5.525) 5.591 2.254 ( 0.948 -0.948 -3.200) 3.470 2.591 ( 4.173 -4.173 -7.612) 9.632 2.717 ( 3.622 -3.622 0.828) 5.189 3.096 ( 7.653 -7.653 0.050) 10.823 3.150 ( -2.904 2.904 6.672) 7.834 3.936 ( 0.060 -0.060 -7.906) 7.906 4.357 ( -2.697 2.697 5.179) 6.432 4.901 ( -5.832 5.832 -0.327) 8.255 5.360 ( -18.186 18.186 -2.072) 25.802 6.230 ( 11.406 -11.406 -4.697) 16.800 6.920 ( -25.042 25.042 -0.039) 35.415 7.542 ( -12.724 12.724 4.538) 18.558 8.707 ( 1.928 -1.928 -10.350) 10.703 9.689 ( 3.160 -3.160 12.129) 12.926 11.128 ( 5.458 -5.458 0.193) 7.721 13.175 ( -1.438 1.438 -0.827) 2.195 ======================= Grid point 95 (44/84) ======================= q-point: (-0.21 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 -14.003 -9.034) 16.664 0.686 ( 0.000 -14.131 -14.438) 20.202 1.053 ( 0.000 -20.218 -23.855) 31.270 1.520 ( -0.000 0.462 3.293) 3.325 1.564 ( -0.000 -2.545 1.813) 3.124 2.434 ( 0.000 -1.164 -0.853) 1.443 2.502 ( -0.000 3.264 3.979) 5.147 2.864 ( -0.000 -18.030 10.593) 20.912 3.199 ( -0.000 1.756 6.592) 6.822 3.355 ( -0.000 -3.480 2.498) 4.283 3.497 ( 0.000 -5.513 -2.655) 6.119 3.498 ( 0.000 -4.584 -2.759) 5.350 3.957 ( -0.000 3.740 -0.657) 3.798 4.222 ( 0.000 -15.300 -2.392) 15.486 5.200 ( -0.000 2.105 0.532) 2.171 6.037 ( -0.000 -47.794 30.414) 56.651 6.892 ( -0.000 3.738 7.315) 8.214 9.153 ( 0.000 13.378 -12.500) 18.309 10.613 ( 0.000 35.950 -39.541) 53.440 11.490 ( -0.000 0.104 0.028) 0.107 12.646 ( -0.000 -19.885 24.001) 31.168 ======================= Grid point 99 (45/84) ======================= q-point: (-0.21 -0.12 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 3.972 4.223 -1.333) 5.949 1.495 ( 3.999 3.258 -1.954) 5.516 1.660 ( 3.605 2.447 -0.194) 4.361 1.773 ( -0.677 2.204 0.666) 2.400 1.887 ( 2.027 -1.405 -5.590) 6.110 2.229 ( -1.548 -1.808 4.205) 4.832 2.520 ( -2.446 -2.243 5.433) 6.366 2.676 ( -1.118 -8.844 -0.344) 8.921 2.961 ( -4.969 -13.542 -0.671) 14.441 3.206 ( 2.589 3.502 -5.340) 6.891 3.916 ( -1.897 -7.468 5.863) 9.682 4.343 ( -2.715 6.987 -3.539) 8.289 5.076 ( 10.465 -2.079 -0.194) 10.671 5.663 ( 11.367 16.017 0.714) 19.653 5.987 ( -11.930 -12.194 4.165) 17.560 7.003 ( -5.878 50.276 -0.629) 50.622 8.128 ( 28.935 -6.454 -8.851) 30.939 8.735 ( 7.346 -6.182 13.036) 16.190 9.651 ( -0.489 -2.413 -7.537) 7.929 11.020 ( -5.267 -7.768 -0.099) 9.386 13.149 ( -3.321 5.435 0.004) 6.370 ======================= Grid point 100 (46/84) ======================= q-point: (-0.21 -0.12 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 1.204 2.465 -0.420) 2.775 1.609 ( 1.922 1.256 -0.922) 2.474 1.766 ( 2.018 2.097 1.787) 3.415 1.786 ( -1.353 1.548 -0.103) 2.058 1.932 ( 2.611 0.255 -6.032) 6.578 2.135 ( -2.540 -2.259 5.987) 6.885 2.396 ( -5.622 -4.980 -5.124) 9.092 2.502 ( 2.011 -5.474 6.886) 9.024 2.609 ( -2.806 -11.133 0.160) 11.482 3.292 ( 2.876 -0.062 -4.628) 5.449 3.615 ( -5.647 -11.096 3.288) 12.877 4.453 ( 0.752 6.602 -0.524) 6.666 5.194 ( 7.468 -4.093 -0.330) 8.522 5.455 ( -11.208 -11.888 2.380) 16.511 6.091 ( 2.922 9.602 -2.387) 10.317 7.909 ( -1.447 42.640 -0.977) 42.676 8.383 ( 4.118 0.380 -1.802) 4.511 8.815 ( 11.405 -8.652 5.017) 15.169 9.622 ( 0.803 -1.406 -2.264) 2.783 10.745 ( -4.145 -8.413 0.027) 9.378 13.179 ( -1.033 1.973 -0.066) 2.228 ======================= Grid point 101 (47/84) ======================= q-point: ( 0.79 -0.12 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.378 -0.378 -0.404) 0.670 1.634 ( -0.500 0.500 1.095) 1.303 1.786 ( -1.684 1.684 -0.476) 2.428 1.817 ( -0.461 0.461 1.121) 1.297 1.957 ( 1.444 -1.444 -4.871) 5.282 2.088 ( -0.749 0.749 5.678) 5.776 2.245 ( 0.204 -0.204 -8.372) 8.377 2.440 ( 4.304 -4.304 -0.080) 6.087 2.495 ( 2.994 -2.994 8.660) 9.640 3.343 ( 5.000 -5.000 -4.950) 8.631 3.390 ( -0.010 0.010 3.426) 3.426 4.576 ( -1.570 1.570 2.426) 3.289 5.156 ( -1.006 1.006 0.054) 1.423 5.233 ( 6.498 -6.498 -0.561) 9.207 6.217 ( -4.011 4.011 -3.881) 6.873 8.347 ( 0.807 -0.807 2.546) 2.790 8.614 ( -10.407 10.407 -0.255) 14.720 8.674 ( -5.411 5.411 -0.199) 7.655 9.616 ( 0.970 -0.970 -0.339) 1.413 10.597 ( 4.787 -4.787 -0.026) 6.769 13.189 ( 0.345 -0.345 0.031) 0.489 ======================= Grid point 106 (48/84) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.000 12.598 0.000) 12.598 1.067 ( -0.000 18.626 0.000) 18.626 1.508 ( 0.000 -1.681 -0.000) 1.681 1.653 ( -0.000 1.008 0.000) 1.008 1.775 ( -0.000 14.905 0.000) 14.905 2.351 ( 0.000 -4.403 -0.000) 4.403 2.512 ( -0.000 2.684 0.000) 2.684 2.712 ( 0.000 -6.207 -0.000) 6.207 3.440 ( 0.000 -2.436 -0.000) 2.436 3.580 ( -0.000 4.459 0.000) 4.459 3.699 ( -0.000 5.701 0.000) 5.701 3.811 ( -0.000 11.699 0.000) 11.699 4.857 ( -0.000 17.966 0.000) 17.966 4.901 ( -0.000 17.779 0.000) 17.779 5.040 ( 0.000 -5.947 -0.000) 5.947 6.708 ( 0.000 -7.564 -0.000) 7.564 7.688 ( -0.000 28.203 0.000) 28.203 9.122 ( -0.000 6.490 0.000) 6.490 9.481 ( -0.000 0.646 0.000) 0.646 11.484 ( 0.000 -0.193 -0.000) 0.193 12.870 ( 0.000 -9.981 -0.000) 9.981 ======================= Grid point 107 (49/84) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 3.758 6.679 0.000) 7.663 1.395 ( -1.457 9.869 0.000) 9.976 1.534 ( 3.570 5.368 0.000) 6.446 1.676 ( 1.915 -1.121 -0.000) 2.219 1.936 ( -3.123 3.103 0.000) 4.402 2.305 ( -0.338 1.532 0.000) 1.569 2.610 ( -0.455 -3.527 -0.000) 3.556 2.754 ( 14.887 2.284 -0.000) 15.061 3.191 ( -13.021 -0.280 0.000) 13.024 3.574 ( -15.432 3.882 0.000) 15.913 3.848 ( 12.635 0.131 -0.000) 12.636 4.207 ( 4.941 6.844 0.000) 8.441 4.852 ( 7.661 5.633 0.000) 9.509 5.179 ( -1.796 14.742 0.000) 14.851 5.440 ( 23.831 -6.047 -0.000) 24.586 6.476 ( -6.301 -9.308 -0.000) 11.240 8.168 ( -2.279 19.285 0.000) 19.419 9.315 ( -6.540 17.496 0.000) 18.679 9.519 ( -0.055 3.254 0.000) 3.255 11.378 ( -8.576 -1.379 0.000) 8.686 12.745 ( 10.788 -11.786 -0.000) 15.978 ======================= Grid point 108 (50/84) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 3.208 3.185 0.000) 4.521 1.480 ( 2.267 1.749 0.000) 2.864 1.673 ( 3.121 -3.988 -0.000) 5.064 1.785 ( 0.565 10.235 0.000) 10.250 1.877 ( -2.651 -1.025 -0.000) 2.843 2.308 ( -2.634 0.286 0.000) 2.649 2.532 ( -2.413 -2.364 -0.000) 3.378 2.931 ( -11.400 -0.608 0.000) 11.417 3.067 ( 9.178 1.736 0.000) 9.341 3.261 ( -17.955 1.225 0.000) 17.997 4.079 ( 10.787 0.273 -0.000) 10.791 4.157 ( -10.297 -1.692 0.000) 10.435 5.373 ( -3.573 9.442 0.000) 10.095 5.453 ( 20.749 6.749 0.000) 21.819 5.851 ( 43.322 -9.050 -0.000) 44.258 6.076 ( -13.318 -9.374 -0.000) 16.286 8.380 ( -1.890 6.925 0.000) 7.178 9.424 ( -12.397 7.773 0.000) 14.633 9.603 ( -0.740 5.321 0.000) 5.372 11.124 ( -10.681 -2.215 -0.000) 10.908 12.848 ( 14.004 -3.762 -0.000) 14.500 ======================= Grid point 109 (51/84) ======================= q-point: (-0.86 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 3.159 1.119 0.000) 3.351 1.595 ( 3.133 3.059 0.000) 4.379 1.650 ( 4.023 -5.002 -0.000) 6.419 1.815 ( -0.803 -1.552 -0.000) 1.747 1.940 ( -1.525 6.093 0.000) 6.281 2.216 ( -3.249 -2.471 -0.000) 4.082 2.356 ( -7.917 -4.048 -0.000) 8.892 2.751 ( -5.142 0.300 0.000) 5.150 2.885 ( -16.004 1.955 0.000) 16.123 3.291 ( 4.324 3.532 0.000) 5.584 3.826 ( -14.280 -3.722 -0.000) 14.758 4.346 ( 10.190 5.313 0.000) 11.492 5.345 ( -5.574 -7.248 -0.000) 9.143 5.681 ( -15.330 5.471 0.000) 16.277 5.737 ( 14.880 -7.762 -0.000) 16.783 6.897 ( 54.611 3.798 -0.000) 54.743 8.424 ( -1.777 2.039 0.000) 2.705 9.031 ( -12.099 -21.246 -0.000) 24.449 9.686 ( -2.518 5.638 0.000) 6.174 10.926 ( -9.431 3.433 0.000) 10.037 13.084 ( 8.022 2.622 0.000) 8.440 ======================= Grid point 112 (52/84) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 1.062 -1.062 -0.000) 1.501 1.640 ( 4.731 -4.731 -0.000) 6.691 1.682 ( -1.279 1.279 0.000) 1.809 1.781 ( 1.910 -1.910 -0.000) 2.701 1.985 ( -3.185 3.185 0.000) 4.504 2.140 ( 0.274 -0.274 -0.000) 0.387 2.196 ( -2.718 2.718 0.000) 3.843 2.707 ( -1.533 1.533 0.000) 2.169 2.730 ( -9.065 9.065 0.000) 12.820 3.422 ( 0.917 -0.917 -0.000) 1.296 3.566 ( -7.081 7.081 0.000) 10.014 4.600 ( -0.044 0.044 0.000) 0.062 5.069 ( 3.266 -3.266 -0.000) 4.619 5.625 ( -12.146 12.146 0.000) 17.177 5.810 ( 12.264 -12.264 -0.000) 17.343 7.907 ( 22.220 -22.220 -0.000) 31.424 8.242 ( 14.597 -14.597 -0.000) 20.643 8.459 ( -2.295 2.295 0.000) 3.245 9.719 ( -4.476 4.476 0.000) 6.330 10.868 ( -7.225 7.225 0.000) 10.218 13.204 ( 0.044 -0.044 -0.000) 0.062 ======================= Grid point 122 (53/84) ======================= q-point: (-0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 0.000 -5.449 -2.338) 5.929 1.406 ( 0.000 -7.171 0.133) 7.172 1.427 ( -0.000 -0.310 1.852) 1.877 1.722 ( 0.000 -3.754 -2.132) 4.317 2.145 ( 0.000 5.900 -2.038) 6.242 2.327 ( 0.000 -6.364 -4.511) 7.801 2.565 ( 0.000 -1.983 0.026) 1.983 2.576 ( -0.000 0.331 1.635) 1.668 3.404 ( -0.000 4.377 -0.632) 4.423 3.622 ( 0.000 -4.226 0.630) 4.273 3.822 ( 0.000 -3.696 -0.904) 3.805 4.110 ( 0.000 -10.549 -1.264) 10.625 4.717 ( -0.000 -15.488 7.686) 17.290 4.880 ( -0.000 7.132 0.653) 7.162 5.356 ( 0.000 -12.818 0.626) 12.833 6.383 ( -0.000 6.584 1.881) 6.847 8.632 ( -0.000 -32.730 9.677) 34.131 8.699 ( 0.000 -7.834 -9.670) 12.445 10.022 ( 0.000 10.344 -5.444) 11.689 11.480 ( -0.000 0.137 0.012) 0.137 12.612 ( -0.000 9.457 0.313) 9.462 ======================= Grid point 123 (54/84) ======================= q-point: (-0.52 -0.15 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 7.109 -6.376 -4.482) 10.549 1.281 ( 1.155 -5.031 -4.363) 6.759 1.471 ( 4.295 -0.864 2.513) 5.051 1.649 ( 0.712 -4.443 0.712) 4.556 2.112 ( -2.091 -7.285 -11.569) 13.831 2.248 ( -1.197 3.008 1.180) 3.446 2.584 ( 0.158 3.275 2.771) 4.293 2.737 ( 15.403 -1.879 0.963) 15.547 3.113 ( -18.008 -1.887 2.067) 18.225 3.577 ( -9.360 -3.766 -2.266) 10.341 3.822 ( 3.791 -9.294 -0.677) 10.060 3.993 ( 11.460 -3.792 1.531) 12.168 4.397 ( 12.676 -17.645 6.051) 22.553 4.977 ( -2.212 -16.367 -1.361) 16.572 5.385 ( 28.344 2.615 4.161) 28.767 6.477 ( -4.433 7.411 3.076) 9.167 7.594 ( -2.941 -51.930 5.252) 52.278 8.772 ( -3.425 7.802 -2.494) 8.878 10.251 ( -5.984 16.283 -12.593) 21.436 11.404 ( -6.665 0.813 -0.100) 6.715 12.823 ( 9.575 -0.688 3.905) 10.363 ======================= Grid point 124 (55/84) ======================= q-point: (-0.52 -0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 3.371 -3.371 -5.890) 7.577 1.307 ( 6.329 -6.329 -6.359) 10.979 1.525 ( 3.580 -3.580 0.354) 5.076 1.585 ( 3.533 -3.533 4.863) 6.972 1.998 ( 3.227 -3.227 -13.943) 14.671 2.270 ( -2.585 2.585 0.988) 3.787 2.709 ( -7.228 7.228 2.658) 10.562 2.783 ( -2.532 2.532 4.563) 5.800 2.976 ( 7.061 -7.061 -0.228) 9.989 3.430 ( -4.174 4.174 -2.499) 6.410 3.540 ( 10.748 -10.748 7.381) 16.897 4.223 ( 12.043 -12.043 -4.473) 17.609 4.500 ( 15.029 -15.029 4.456) 21.716 4.606 ( 8.249 -8.249 0.037) 11.666 5.972 ( 20.011 -20.011 0.215) 28.300 6.505 ( -6.171 6.171 3.393) 9.363 6.759 ( 20.998 -20.998 10.895) 31.631 8.827 ( -8.073 8.073 -3.807) 12.035 10.369 ( -14.095 14.095 -14.987) 24.938 11.325 ( -3.877 3.877 -0.319) 5.492 12.920 ( 9.170 -9.170 6.118) 14.339 ======================= Grid point 133 (56/84) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 0.000 -14.188) 14.188 0.335 ( 0.000 0.000 -14.188) 14.188 0.875 ( 0.000 0.000 -37.661) 37.661 1.525 ( -0.000 -0.000 3.474) 3.474 1.525 ( -0.000 -0.000 3.474) 3.474 2.421 ( 0.000 0.000 -0.968) 0.968 2.421 ( 0.000 0.000 -0.968) 0.968 2.585 ( -0.000 -0.000 4.293) 4.293 3.317 ( -0.000 -0.000 2.365) 2.365 3.317 ( -0.000 -0.000 2.365) 2.365 3.451 ( 0.000 0.000 -2.606) 2.606 3.451 ( 0.000 0.000 -2.606) 2.606 4.015 ( -0.000 -0.000 0.246) 0.246 4.204 ( -0.000 -0.000 12.517) 12.517 5.221 ( -0.000 -0.000 0.524) 0.524 5.221 ( -0.000 -0.000 0.524) 0.524 6.932 ( -0.000 -0.000 7.950) 7.950 9.326 ( 0.000 0.000 -16.338) 16.338 11.492 ( -0.000 -0.000 0.029) 0.029 11.492 ( -0.000 -0.000 0.029) 0.029 12.040 ( -0.000 -0.000 8.199) 8.199 ======================= Grid point 137 (57/84) ======================= q-point: (-0.17 -0.17 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 2.192 2.192 -1.774) 3.572 1.553 ( 3.299 3.299 -1.425) 4.879 1.712 ( 2.783 2.783 1.150) 4.100 1.800 ( 0.264 0.264 0.510) 0.632 1.888 ( 1.438 1.438 -5.965) 6.302 2.186 ( -2.379 -2.379 5.404) 6.366 2.481 ( -1.422 -1.422 8.942) 9.166 2.528 ( -5.814 -5.814 -4.844) 9.543 2.729 ( -8.876 -8.876 -0.385) 12.559 3.250 ( 1.538 1.538 -5.947) 6.332 3.757 ( -7.809 -7.809 5.094) 12.162 4.435 ( 2.026 2.026 -2.950) 4.113 5.079 ( 2.986 2.986 0.269) 4.231 5.701 ( -12.047 -12.047 3.417) 17.376 5.959 ( 9.412 9.412 -0.397) 13.317 7.911 ( 22.340 22.340 0.092) 31.594 8.044 ( 10.828 10.828 -7.991) 17.273 8.650 ( -0.469 -0.469 10.325) 10.346 9.620 ( -0.682 -0.682 -4.659) 4.758 10.870 ( -7.107 -7.107 0.030) 10.051 13.200 ( -0.046 -0.046 -0.111) 0.129 ======================= Grid point 138 (58/84) ======================= q-point: (-0.17 -0.17 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 0.832 0.832 -1.178) 1.665 1.631 ( 0.860 0.860 0.532) 1.327 1.803 ( 0.008 0.008 -0.231) 0.231 1.806 ( 1.487 1.487 1.418) 2.536 1.940 ( 0.442 0.442 -5.166) 5.204 2.103 ( -0.943 -0.943 5.714) 5.867 2.292 ( -4.349 -4.349 -7.895) 10.008 2.429 ( -2.702 -2.702 2.041) 4.332 2.472 ( -1.553 -1.553 7.181) 7.510 3.286 ( 0.380 0.380 -5.127) 5.155 3.445 ( -5.271 -5.271 3.456) 8.216 4.556 ( 3.275 3.275 0.720) 4.687 5.155 ( 0.858 0.858 -0.056) 1.215 5.252 ( -7.765 -7.765 1.037) 11.030 6.225 ( 3.251 3.251 -3.280) 5.647 8.316 ( 2.389 2.389 0.050) 3.379 8.620 ( 10.501 10.501 0.257) 14.853 8.699 ( 2.077 2.077 1.840) 3.466 9.607 ( -0.102 -0.102 -1.069) 1.079 10.598 ( -4.838 -4.838 0.027) 6.843 13.188 ( -0.283 -0.283 -0.022) 0.401 ======================= Grid point 144 (59/84) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -0.000 8.378 0.000) 8.378 1.436 ( -0.000 17.029 0.000) 17.029 1.471 ( 0.000 -1.834 -0.000) 1.834 1.657 ( 0.000 -0.577 -0.000) 0.577 1.974 ( -0.000 3.681 0.000) 3.681 2.311 ( -0.000 1.551 0.000) 1.551 2.563 ( -0.000 2.179 0.000) 2.179 2.615 ( 0.000 -3.395 -0.000) 3.395 3.384 ( 0.000 -2.824 -0.000) 2.824 3.659 ( -0.000 3.092 0.000) 3.092 3.800 ( -0.000 4.091 0.000) 4.091 4.052 ( -0.000 11.578 0.000) 11.578 4.905 ( 0.000 -7.127 -0.000) 7.127 5.109 ( -0.000 3.692 0.000) 3.692 5.197 ( -0.000 14.974 0.000) 14.974 6.542 ( 0.000 -8.511 -0.000) 8.511 8.192 ( -0.000 18.201 0.000) 18.201 9.385 ( -0.000 18.704 0.000) 18.704 9.520 ( -0.000 3.340 0.000) 3.340 11.480 ( 0.000 -0.151 -0.000) 0.151 12.617 ( 0.000 -13.941 -0.000) 13.941 ======================= Grid point 145 (60/84) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 2.159 3.607 0.000) 4.204 1.446 ( 1.086 -0.364 -0.000) 1.145 1.618 ( 2.013 -3.462 -0.000) 4.005 1.777 ( 0.195 12.585 0.000) 12.587 1.926 ( -2.043 -2.926 -0.000) 3.569 2.361 ( -2.313 2.808 0.000) 3.638 2.563 ( -0.842 -1.211 -0.000) 1.475 2.790 ( 15.404 1.086 -0.000) 15.442 3.175 ( -11.827 -1.193 0.000) 11.887 3.638 ( -17.288 2.280 0.000) 17.437 3.851 ( 11.067 0.305 -0.000) 11.071 4.294 ( -1.840 1.360 0.000) 2.288 4.952 ( 20.926 4.713 0.000) 21.450 5.276 ( 16.692 -9.665 -0.000) 19.288 5.428 ( -1.768 8.874 0.000) 9.049 6.297 ( -7.800 -7.500 -0.000) 10.820 8.414 ( -1.346 6.890 0.000) 7.020 9.617 ( -0.538 6.422 0.000) 6.445 9.633 ( -7.564 7.437 0.000) 10.608 11.348 ( -10.466 -1.051 0.000) 10.519 12.548 ( 13.863 -5.440 -0.000) 14.892 ======================= Grid point 146 (61/84) ======================= q-point: (-0.82 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 3.698 0.469 -0.000) 3.728 1.520 ( 3.771 1.988 0.000) 4.263 1.574 ( 3.203 -5.443 -0.000) 6.316 1.835 ( -0.873 -2.908 -0.000) 3.036 1.973 ( -1.622 7.907 0.000) 8.072 2.298 ( -4.617 -1.430 -0.000) 4.834 2.492 ( -4.764 -1.611 -0.000) 5.029 2.902 ( -10.143 -2.211 -0.000) 10.381 3.080 ( 8.281 -0.412 -0.000) 8.291 3.299 ( -15.631 2.413 0.000) 15.816 4.093 ( -11.237 -4.700 -0.000) 12.181 4.119 ( 11.968 3.760 0.000) 12.544 5.400 ( 18.064 -11.603 -0.000) 21.470 5.439 ( -3.624 -4.599 -0.000) 5.855 5.824 ( 47.556 6.105 -0.000) 47.947 5.989 ( -13.913 2.429 0.000) 14.123 8.469 ( -2.350 2.762 0.000) 3.626 9.270 ( -10.803 -23.427 -0.000) 25.798 9.739 ( -2.601 8.140 0.000) 8.546 11.132 ( -10.807 2.746 0.000) 11.151 12.859 ( 13.631 4.418 0.000) 14.329 ======================= Grid point 149 (62/84) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 4.719 -5.461 -0.000) 7.217 1.581 ( 2.915 -0.351 -0.000) 2.936 1.648 ( 4.189 1.995 0.000) 4.640 1.765 ( -0.072 -3.475 -0.000) 3.475 2.049 ( -3.101 4.695 0.000) 5.627 2.169 ( -3.052 -1.707 -0.000) 3.497 2.311 ( -8.006 0.188 0.000) 8.008 2.740 ( -2.207 -1.298 -0.000) 2.560 2.957 ( -12.490 5.103 0.000) 13.492 3.346 ( 5.532 1.702 0.000) 5.788 3.757 ( -10.264 -3.078 -0.000) 10.716 4.483 ( 10.366 7.333 0.000) 12.698 5.111 ( -5.614 -13.035 -0.000) 14.192 5.505 ( 17.552 -14.492 -0.000) 22.762 5.883 ( -12.808 11.686 0.000) 17.338 7.002 ( 52.455 4.986 -0.000) 52.691 8.271 ( -5.954 -35.347 -0.000) 35.845 8.550 ( -5.947 -3.998 -0.000) 7.166 9.822 ( -5.569 7.785 0.000) 9.572 11.024 ( -8.058 5.353 0.000) 9.674 13.149 ( 5.779 2.437 0.000) 6.272 ======================= Grid point 161 (63/84) ======================= q-point: (-0.47 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 -9.306 -4.411) 10.298 1.272 ( 0.000 -5.500 -4.995) 7.430 1.422 ( -0.000 -0.136 3.376) 3.379 1.642 ( 0.000 -4.463 0.584) 4.501 2.136 ( 0.000 -9.950 -12.110) 15.674 2.265 ( -0.000 4.319 1.285) 4.506 2.521 ( 0.000 -2.213 -0.157) 2.218 2.607 ( -0.000 3.009 4.114) 5.097 3.488 ( 0.000 2.497 -2.749) 3.714 3.520 ( 0.000 -5.568 0.990) 5.655 3.720 ( 0.000 -5.946 -0.320) 5.955 3.888 ( 0.000 -10.795 -1.538) 10.904 4.325 ( -0.000 -22.311 11.539) 25.119 5.017 ( -0.000 6.054 0.616) 6.085 5.038 ( 0.000 -18.090 1.085) 18.122 6.523 ( -0.000 6.741 3.254) 7.485 7.625 ( 0.000 -53.100 5.590) 53.394 8.809 ( 0.000 8.846 -3.029) 9.350 10.315 ( 0.000 17.965 -13.467) 22.452 11.483 ( -0.000 0.182 0.019) 0.183 12.710 ( -0.000 -0.921 4.626) 4.717 ======================= Grid point 162 (64/84) ======================= q-point: (-0.47 -0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 11.308 -7.771 -6.553) 15.205 1.192 ( 1.924 -4.653 -8.582) 9.950 1.448 ( 2.803 -1.811 3.318) 4.706 1.539 ( 1.389 -5.820 4.267) 7.349 1.941 ( 2.088 -8.343 -17.292) 19.313 2.321 ( -2.296 3.657 1.297) 4.508 2.670 ( 12.681 0.797 -0.431) 12.713 2.741 ( 4.017 6.718 4.881) 9.225 3.067 ( -17.094 -2.690 2.399) 17.470 3.410 ( 1.299 -19.287 4.933) 19.950 3.558 ( -6.948 -6.989 -0.341) 9.861 3.913 ( 15.554 -8.823 -2.461) 18.051 4.123 ( 17.585 -5.343 4.748) 18.982 4.597 ( -2.153 -20.055 -0.279) 20.172 5.428 ( 25.975 1.044 2.111) 26.081 6.558 ( 0.645 -34.215 8.273) 35.207 6.629 ( -1.997 -6.276 6.784) 9.455 8.989 ( -6.899 13.502 -6.285) 16.413 10.628 ( -10.039 19.990 -18.246) 28.867 11.420 ( -5.080 0.905 -0.146) 5.162 12.693 ( 11.338 -11.834 10.312) 19.363 ======================= Grid point 183 (65/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -0.000 4.066 0.000) 4.066 1.435 ( 0.000 -1.711 -0.000) 1.711 1.597 ( 0.000 -2.814 -0.000) 2.814 1.776 ( -0.000 13.470 0.000) 13.470 1.951 ( 0.000 -4.074 -0.000) 4.074 2.389 ( -0.000 4.167 0.000) 4.167 2.571 ( 0.000 -0.970 -0.000) 0.970 2.595 ( -0.000 0.813 0.000) 0.813 3.336 ( 0.000 -1.535 -0.000) 1.535 3.699 ( -0.000 0.666 0.000) 0.666 3.861 ( -0.000 1.883 0.000) 1.883 4.257 ( -0.000 7.467 0.000) 7.467 4.767 ( 0.000 -5.406 -0.000) 5.406 5.090 ( 0.000 -4.867 -0.000) 4.867 5.445 ( -0.000 8.640 0.000) 8.640 6.378 ( 0.000 -6.845 -0.000) 6.845 8.429 ( -0.000 6.890 0.000) 6.890 9.623 ( -0.000 6.846 0.000) 6.846 9.713 ( -0.000 7.270 0.000) 7.270 11.478 ( 0.000 -0.063 -0.000) 0.063 12.380 ( 0.000 -6.652 -0.000) 6.652 ======================= Grid point 184 (66/84) ======================= q-point: (-0.77 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 2.689 -0.853 -0.000) 2.821 1.453 ( 2.528 0.630 0.000) 2.605 1.525 ( 1.561 -5.226 -0.000) 5.454 1.848 ( -0.457 -4.381 -0.000) 4.405 2.001 ( -1.030 8.976 0.000) 9.035 2.389 ( -3.911 -0.338 0.000) 3.926 2.551 ( -1.456 -0.298 -0.000) 1.486 2.794 ( 15.754 -0.671 -0.000) 15.768 3.149 ( -13.015 -1.276 0.000) 13.077 3.666 ( -16.973 0.399 0.000) 16.978 3.864 ( 12.616 1.122 -0.000) 12.666 4.260 ( -4.697 -4.587 -0.000) 6.566 4.978 ( 21.828 -8.503 -0.000) 23.426 5.126 ( 19.117 1.181 -0.000) 19.154 5.493 ( -1.734 -3.288 -0.000) 3.717 6.218 ( -8.026 0.625 0.000) 8.050 8.511 ( -1.615 3.317 0.000) 3.689 9.450 ( -6.441 -25.481 -0.000) 26.282 9.785 ( -1.733 10.232 0.000) 10.378 11.354 ( -10.146 1.417 0.000) 10.244 12.569 ( 13.212 6.747 0.000) 14.835 ======================= Grid point 187 (67/84) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 3.684 -5.293 -0.000) 6.449 1.509 ( 3.839 -0.369 -0.000) 3.856 1.544 ( 5.577 0.238 -0.000) 5.582 1.763 ( 0.347 -4.181 -0.000) 4.195 2.107 ( -2.480 5.414 0.000) 5.955 2.254 ( -4.894 -2.554 -0.000) 5.520 2.473 ( -6.140 0.019 0.000) 6.141 2.842 ( -9.297 -3.580 -0.000) 9.962 3.063 ( 9.205 -0.932 -0.000) 9.252 3.350 ( -12.275 2.428 0.000) 12.512 3.959 ( -9.212 -8.605 -0.000) 12.606 4.224 ( 14.532 6.133 0.000) 15.773 5.099 ( 21.851 -16.779 -0.000) 27.550 5.230 ( -5.282 -13.948 -0.000) 14.915 5.974 ( 45.381 7.198 -0.000) 45.949 6.128 ( -10.767 9.189 0.000) 14.155 8.386 ( -4.961 -28.025 -0.000) 28.461 8.683 ( -6.588 -13.673 -0.000) 15.177 9.939 ( -5.701 11.622 0.000) 12.945 11.200 ( -9.190 3.291 0.000) 9.761 12.970 ( 11.201 4.797 0.000) 12.185 ======================= Grid point 189 (68/84) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 4.620 -4.620 -0.000) 6.534 1.555 ( 2.147 -2.147 -0.000) 3.037 1.668 ( 2.091 -2.091 -0.000) 2.957 1.671 ( 3.764 -3.764 -0.000) 5.323 2.136 ( -3.866 3.866 0.000) 5.467 2.162 ( -1.260 1.260 0.000) 1.782 2.376 ( -6.095 6.095 0.000) 8.620 2.710 ( 1.024 -1.024 -0.000) 1.448 3.081 ( -5.925 5.925 0.000) 8.380 3.346 ( 1.695 -1.695 -0.000) 2.397 3.710 ( 0.959 -0.959 -0.000) 1.356 4.574 ( 2.053 -2.053 -0.000) 2.904 4.888 ( 5.655 -5.655 -0.000) 7.998 5.160 ( 19.239 -19.239 -0.000) 27.208 6.118 ( -10.972 10.972 0.000) 15.516 6.919 ( 25.082 -25.082 -0.000) 35.471 7.518 ( 20.273 -20.273 -0.000) 28.670 8.603 ( -4.812 4.812 0.000) 6.805 10.003 ( -9.902 9.902 0.000) 14.003 11.135 ( -5.687 5.687 0.000) 8.043 13.142 ( 3.659 -3.659 -0.000) 5.174 ======================= Grid point 201 (69/84) ======================= q-point: (-0.42 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.000 -11.543 -6.436) 13.216 1.174 ( 0.000 -5.443 -9.788) 11.200 1.421 ( -0.000 -0.020 4.346) 4.346 1.524 ( -0.000 -7.066 3.917) 8.079 1.919 ( 0.000 -10.196 -18.510) 21.133 2.355 ( -0.000 4.084 2.040) 4.565 2.480 ( 0.000 -1.711 -0.460) 1.772 2.720 ( -0.000 8.441 5.012) 9.816 3.343 ( 0.000 -19.721 1.157) 19.755 3.406 ( 0.000 -5.299 1.105) 5.413 3.648 ( 0.000 -1.703 -1.307) 2.147 3.686 ( 0.000 -8.696 -1.559) 8.835 3.910 ( -0.000 -13.279 10.612) 16.998 4.632 ( 0.000 -21.262 0.883) 21.280 5.122 ( -0.000 4.193 0.567) 4.232 6.553 ( 0.000 -45.616 9.212) 46.536 6.656 ( -0.000 0.960 5.677) 5.757 9.067 ( 0.000 16.744 -7.340) 18.282 10.736 ( 0.000 22.686 -19.385) 29.841 11.487 ( -0.000 0.169 0.025) 0.171 12.555 ( -0.000 -14.292 12.329) 18.875 ======================= Grid point 202 (70/84) ======================= q-point: (-0.42 -0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 10.917 -10.917 -8.249) 17.504 1.027 ( 9.835 -9.835 -9.419) 16.798 1.399 ( 1.088 -1.088 3.125) 3.483 1.464 ( 2.108 -2.108 5.387) 6.156 1.800 ( 5.082 -5.082 -22.638) 23.752 2.391 ( -2.976 2.976 2.410) 4.850 2.612 ( 7.384 -7.384 -1.163) 10.507 2.802 ( 10.125 -10.125 3.582) 14.760 3.071 ( -7.967 7.967 2.603) 11.564 3.106 ( -0.684 0.684 8.900) 8.952 3.506 ( 0.059 -0.059 -2.158) 2.160 3.696 ( 9.905 -9.905 -1.753) 14.117 4.054 ( 8.956 -8.956 4.478) 13.435 4.244 ( 8.888 -8.888 -0.036) 12.569 5.377 ( 8.903 -8.903 0.496) 12.601 5.821 ( 23.114 -23.114 12.481) 34.990 6.702 ( -2.916 2.916 5.247) 6.674 9.294 ( -14.652 14.652 -10.332) 23.154 11.015 ( -16.202 16.202 -19.759) 30.256 11.448 ( -2.081 2.081 -0.132) 2.946 12.380 ( 16.923 -16.923 17.094) 29.410 ======================= Grid point 223 (71/84) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 0.000 -1.380 -0.000) 1.380 1.426 ( 0.000 -0.227 -0.000) 0.227 1.510 ( 0.000 -5.182 -0.000) 5.182 1.853 ( 0.000 -5.063 -0.000) 5.063 2.012 ( -0.000 9.312 0.000) 9.312 2.438 ( -0.000 0.358 0.000) 0.358 2.564 ( 0.000 -0.128 -0.000) 0.128 2.594 ( 0.000 -0.832 -0.000) 0.832 3.336 ( -0.000 1.821 0.000) 1.821 3.684 ( 0.000 -2.121 -0.000) 2.121 3.875 ( 0.000 -0.596 -0.000) 0.596 4.292 ( 0.000 -4.621 -0.000) 4.621 4.746 ( -0.000 3.895 0.000) 3.895 4.923 ( 0.000 -11.465 -0.000) 11.465 5.511 ( 0.000 -2.903 -0.000) 2.903 6.301 ( 0.000 -0.010 -0.000) 0.010 8.528 ( -0.000 3.537 0.000) 3.537 9.518 ( 0.000 -26.337 -0.000) 26.337 9.804 ( -0.000 11.070 0.000) 11.070 11.478 ( -0.000 0.042 0.000) 0.042 12.411 ( -0.000 8.526 0.000) 8.526 ======================= Grid point 226 (72/84) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 1.854 -3.586 -0.000) 4.037 1.435 ( 4.792 -2.524 -0.000) 5.416 1.437 ( 2.921 -2.084 -0.000) 3.588 1.754 ( 0.368 -4.854 -0.000) 4.868 2.146 ( -1.346 5.584 0.000) 5.744 2.351 ( -4.183 -3.116 -0.000) 5.216 2.541 ( -1.283 -0.824 -0.000) 1.525 2.766 ( 15.966 -1.919 -0.000) 16.081 3.122 ( -16.808 -1.452 0.000) 16.870 3.655 ( -14.402 -1.489 0.000) 14.479 3.902 ( 16.848 2.572 -0.000) 17.043 4.112 ( -4.675 -9.929 -0.000) 10.975 4.692 ( 14.071 -16.992 -0.000) 22.062 5.225 ( 28.105 5.692 0.000) 28.675 5.313 ( -2.724 -13.221 -0.000) 13.498 6.303 ( -6.047 6.478 0.000) 8.862 8.467 ( -2.846 -22.500 -0.000) 22.680 8.797 ( -4.138 -20.347 -0.000) 20.764 10.040 ( -3.795 14.956 0.000) 15.430 11.384 ( -8.122 1.266 0.000) 8.220 12.732 ( 10.707 6.780 0.000) 12.673 ======================= Grid point 228 (73/84) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 2.876 -3.745 -0.000) 4.722 1.495 ( 3.650 -1.177 -0.000) 3.835 1.527 ( 8.038 -1.954 -0.000) 8.272 1.658 ( 0.910 -6.323 -0.000) 6.388 2.201 ( -2.430 3.764 0.000) 4.480 2.214 ( -3.396 -0.963 -0.000) 3.530 2.510 ( -4.201 4.319 0.000) 6.025 2.764 ( -9.225 -3.866 -0.000) 10.003 3.045 ( 11.726 -1.079 -0.000) 11.776 3.398 ( -8.889 2.449 0.000) 9.220 3.736 ( -3.447 -13.333 -0.000) 13.772 4.350 ( 16.586 5.643 0.000) 17.519 4.731 ( 22.205 -19.226 -0.000) 29.371 4.912 ( -4.366 -16.755 -0.000) 17.315 6.085 ( 43.842 2.760 -0.000) 43.929 6.316 ( -8.146 8.669 0.000) 11.895 7.454 ( -3.391 -50.061 -0.000) 50.176 8.713 ( -5.670 6.568 0.000) 8.676 10.214 ( -10.347 15.246 0.000) 18.426 11.262 ( -6.834 2.965 0.000) 7.449 12.997 ( 10.082 -2.968 -0.000) 10.510 ======================= Grid point 242 (74/84) ======================= q-point: (-0.38 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 -9.436 -8.906) 12.975 0.942 ( 0.000 -18.971 -9.668) 21.293 1.418 ( -0.000 -1.636 2.937) 3.362 1.421 ( -0.000 0.002 4.902) 4.902 1.746 ( 0.000 -6.574 -24.788) 25.645 2.430 ( -0.000 3.146 3.565) 4.754 2.453 ( 0.000 -0.895 -0.744) 1.164 2.718 ( 0.000 -20.473 2.184) 20.589 3.070 ( -0.000 10.522 5.873) 12.050 3.316 ( -0.000 -3.276 0.980) 3.420 3.546 ( 0.000 -4.835 -1.378) 5.027 3.552 ( 0.000 -5.486 -1.964) 5.827 3.842 ( -0.000 1.589 8.908) 9.049 4.211 ( 0.000 -18.448 1.510) 18.510 5.186 ( -0.000 2.126 0.539) 2.193 5.646 ( 0.000 -37.577 8.426) 38.511 6.732 ( -0.000 2.792 5.580) 6.239 9.471 ( 0.000 20.883 -12.590) 24.385 11.195 ( 0.000 20.962 -17.337) 27.203 11.490 ( -0.000 0.101 0.028) 0.105 12.157 ( -0.000 -22.880 19.065) 29.782 ======================= Grid point 264 (75/84) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.000 -4.539 -0.000) 4.539 1.379 ( 0.000 -0.968 -0.000) 0.968 1.404 ( 0.000 -4.750 -0.000) 4.750 1.750 ( 0.000 -5.109 -0.000) 5.109 2.160 ( -0.000 5.590 0.000) 5.590 2.405 ( 0.000 -3.237 -0.000) 3.237 2.551 ( 0.000 -1.328 -0.000) 1.328 2.565 ( 0.000 -1.922 -0.000) 1.922 3.413 ( -0.000 5.478 0.000) 5.478 3.615 ( 0.000 -4.485 -0.000) 4.485 3.834 ( 0.000 -3.524 -0.000) 3.524 4.125 ( 0.000 -10.305 -0.000) 10.305 4.619 ( 0.000 -18.575 -0.000) 18.575 4.872 ( -0.000 7.117 0.000) 7.117 5.340 ( 0.000 -12.851 -0.000) 12.851 6.366 ( -0.000 5.359 0.000) 5.359 8.497 ( 0.000 -20.732 -0.000) 20.732 8.840 ( 0.000 -22.517 -0.000) 22.517 10.081 ( -0.000 16.311 0.000) 16.311 11.480 ( -0.000 0.132 0.000) 0.132 12.607 ( -0.000 7.833 0.000) 7.833 ======================= Grid point 266 (76/84) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.460 -2.609 -0.000) 2.649 1.352 ( 8.515 -5.460 -0.000) 10.115 1.416 ( 3.772 -0.678 -0.000) 3.832 1.640 ( 0.672 -6.769 -0.000) 6.803 2.236 ( -1.049 2.894 0.000) 3.078 2.285 ( -3.244 -2.697 -0.000) 4.218 2.533 ( 0.263 1.239 0.000) 1.267 2.723 ( 16.429 -2.144 -0.000) 16.568 3.085 ( -20.052 -2.205 0.000) 20.172 3.605 ( -9.249 -3.527 -0.000) 9.898 3.843 ( -6.377 -17.126 -0.000) 18.275 3.966 ( 20.604 3.535 -0.000) 20.905 4.317 ( 15.933 -18.828 -0.000) 24.665 4.991 ( -2.829 -17.923 -0.000) 18.145 5.331 ( 28.503 4.470 -0.000) 28.851 6.443 ( -4.223 6.694 0.000) 7.914 7.523 ( -2.643 -54.202 -0.000) 54.267 8.816 ( -3.973 8.994 0.000) 9.832 10.398 ( -6.997 20.154 0.000) 21.334 11.405 ( -6.542 0.827 0.000) 6.594 12.773 ( 10.420 -3.867 -0.000) 11.115 ======================= Grid point 268 (77/84) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 1.505 -1.505 -0.000) 2.128 1.452 ( 7.253 -7.253 -0.000) 10.257 1.459 ( 2.383 -2.383 -0.000) 3.371 1.518 ( 5.403 -5.403 -0.000) 7.640 2.221 ( -1.475 1.475 0.000) 2.086 2.246 ( -0.591 0.591 0.000) 0.836 2.678 ( -8.479 8.479 0.000) 11.992 2.701 ( -1.999 1.999 0.000) 2.828 2.977 ( 7.936 -7.936 -0.000) 11.223 3.452 ( 11.953 -11.953 -0.000) 16.905 3.461 ( -3.995 3.995 0.000) 5.650 4.330 ( 19.479 -19.479 -0.000) 27.547 4.387 ( 7.416 -7.416 -0.000) 10.487 4.606 ( 8.150 -8.150 -0.000) 11.526 5.969 ( 20.106 -20.106 -0.000) 28.434 6.469 ( -6.158 6.158 0.000) 8.708 6.621 ( 23.380 -23.380 -0.000) 33.065 8.882 ( -9.506 9.506 0.000) 13.444 10.545 ( -16.523 16.523 0.000) 23.368 11.329 ( -3.863 3.863 0.000) 5.463 12.842 ( 11.894 -11.894 -0.000) 16.820 ======================= Grid point 284 (78/84) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 0.000 -10.574) 10.574 0.624 ( 0.000 0.000 -10.574) 10.574 1.421 ( -0.000 -0.000 5.086) 5.086 1.421 ( -0.000 -0.000 5.086) 5.086 1.669 ( 0.000 0.000 -30.821) 30.821 2.444 ( 0.000 0.000 -0.859) 0.859 2.444 ( 0.000 0.000 -0.859) 0.859 2.470 ( -0.000 -0.000 5.168) 5.168 3.281 ( -0.000 -0.000 0.872) 0.872 3.281 ( -0.000 -0.000 0.872) 0.872 3.496 ( 0.000 0.000 -1.252) 1.252 3.496 ( 0.000 0.000 -1.252) 1.252 3.830 ( -0.000 -0.000 18.422) 18.422 4.008 ( -0.000 -0.000 0.247) 0.247 5.208 ( -0.000 -0.000 0.531) 0.531 5.208 ( -0.000 -0.000 0.531) 0.531 6.761 ( -0.000 -0.000 5.937) 5.937 9.738 ( 0.000 0.000 -17.056) 17.056 11.491 ( -0.000 -0.000 0.029) 0.029 11.491 ( -0.000 -0.000 0.029) 0.029 11.808 ( -0.000 -0.000 10.695) 10.695 ======================= Grid point 306 (79/84) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 -8.397 -0.000) 8.397 1.332 ( 0.000 -2.065 -0.000) 2.065 1.363 ( 0.000 -0.608 -0.000) 0.608 1.633 ( 0.000 -6.896 -0.000) 6.896 2.246 ( -0.000 2.402 0.000) 2.402 2.328 ( 0.000 -3.651 -0.000) 3.651 2.523 ( 0.000 -2.054 -0.000) 2.054 2.529 ( -0.000 0.497 0.000) 0.497 3.509 ( 0.000 -5.697 -0.000) 5.697 3.541 ( -0.000 6.568 0.000) 6.568 3.717 ( 0.000 -8.953 -0.000) 8.953 3.906 ( 0.000 -10.729 -0.000) 10.729 4.170 ( 0.000 -24.633 -0.000) 24.633 5.009 ( -0.000 6.088 0.000) 6.088 5.020 ( 0.000 -18.110 -0.000) 18.110 6.486 ( -0.000 5.928 0.000) 5.928 7.551 ( 0.000 -55.243 -0.000) 55.243 8.859 ( -0.000 10.222 0.000) 10.222 10.474 ( -0.000 22.227 0.000) 22.227 11.483 ( -0.000 0.178 0.000) 0.178 12.650 ( 0.000 -4.773 -0.000) 4.773 ======================= Grid point 308 (80/84) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 13.068 -6.748 -0.000) 14.708 1.297 ( -0.632 -0.198 -0.000) 0.662 1.401 ( 3.085 -0.888 -0.000) 3.210 1.458 ( 1.652 -11.658 -0.000) 11.774 2.239 ( 0.778 -2.365 -0.000) 2.490 2.260 ( -1.975 0.412 0.000) 2.017 2.653 ( 1.231 11.122 0.000) 11.190 2.685 ( 16.789 -1.574 -0.000) 16.862 3.037 ( -20.416 -2.230 0.000) 20.538 3.339 ( 0.434 -26.991 -0.000) 26.995 3.571 ( -6.721 -3.917 -0.000) 7.779 3.972 ( 14.873 -14.572 -0.000) 20.821 4.031 ( 21.846 2.232 -0.000) 21.960 4.596 ( -1.761 -20.357 -0.000) 20.433 5.401 ( 25.881 2.173 -0.000) 25.972 6.451 ( 1.309 -48.485 -0.000) 48.503 6.563 ( -3.094 4.943 0.000) 5.831 9.071 ( -7.965 15.696 0.000) 17.601 10.845 ( -11.593 22.764 0.000) 25.546 11.422 ( -4.896 0.936 0.000) 4.985 12.560 ( 13.775 -16.688 -0.000) 21.639 ======================= Grid point 349 (81/84) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.000 -10.370 -0.000) 10.370 1.318 ( -0.000 0.438 0.000) 0.438 1.354 ( 0.000 -0.356 -0.000) 0.356 1.441 ( 0.000 -12.800 -0.000) 12.800 2.230 ( 0.000 -3.615 -0.000) 3.615 2.284 ( 0.000 -0.155 -0.000) 0.155 2.486 ( 0.000 -1.513 -0.000) 1.513 2.641 ( -0.000 11.055 0.000) 11.055 3.348 ( 0.000 -28.918 -0.000) 28.918 3.394 ( 0.000 -5.266 -0.000) 5.266 3.660 ( -0.000 4.673 0.000) 4.673 3.704 ( 0.000 -8.775 -0.000) 8.775 3.758 ( 0.000 -12.554 -0.000) 12.554 4.616 ( 0.000 -21.185 -0.000) 21.185 5.115 ( -0.000 4.217 0.000) 4.217 6.444 ( 0.000 -51.149 -0.000) 51.149 6.595 ( -0.000 4.547 0.000) 4.547 9.160 ( -0.000 19.342 0.000) 19.342 10.970 ( -0.000 25.590 0.000) 25.590 11.487 ( -0.000 0.166 0.000) 0.166 12.392 ( 0.000 -20.384 -0.000) 20.384 ======================= Grid point 351 (82/84) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 10.931 -10.931 -0.000) 15.458 1.177 ( 12.057 -12.057 -0.000) 17.051 1.309 ( -1.202 1.202 0.000) 1.700 1.377 ( 1.468 -1.468 -0.000) 2.077 2.177 ( 2.900 -2.900 -0.000) 4.102 2.292 ( -2.212 2.212 0.000) 3.128 2.627 ( 7.728 -7.728 -0.000) 10.930 2.823 ( 15.396 -15.396 -0.000) 21.774 2.929 ( -8.717 8.717 0.000) 12.328 3.040 ( -8.745 8.745 0.000) 12.368 3.531 ( 0.274 -0.274 -0.000) 0.387 3.721 ( 10.074 -10.074 -0.000) 14.247 3.977 ( 12.135 -12.135 -0.000) 17.162 4.244 ( 8.957 -8.957 -0.000) 12.667 5.370 ( 8.950 -8.950 -0.000) 12.657 5.686 ( 20.595 -20.595 -0.000) 29.126 6.640 ( -2.559 2.559 0.000) 3.619 9.422 ( -16.843 16.843 0.000) 23.820 11.266 ( -16.721 16.721 0.000) 23.648 11.449 ( -2.001 2.001 0.000) 2.830 12.146 ( 21.398 -21.398 -0.000) 30.262 ======================= Grid point 393 (83/84) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 -8.081 -0.000) 8.081 1.085 ( 0.000 -21.768 -0.000) 21.768 1.336 ( -0.000 0.931 0.000) 0.931 1.348 ( 0.000 -0.174 -0.000) 0.174 2.144 ( 0.000 -3.788 -0.000) 3.788 2.322 ( -0.000 3.335 0.000) 3.335 2.462 ( 0.000 -0.760 -0.000) 0.760 2.741 ( 0.000 -25.237 -0.000) 25.237 2.956 ( -0.000 18.869 0.000) 18.869 3.306 ( 0.000 -3.168 -0.000) 3.168 3.561 ( 0.000 -4.965 -0.000) 4.965 3.579 ( 0.000 -6.272 -0.000) 6.272 3.700 ( 0.000 -2.379 -0.000) 2.379 4.193 ( 0.000 -18.135 -0.000) 18.135 5.180 ( -0.000 2.136 0.000) 2.136 5.559 ( 0.000 -33.150 -0.000) 33.150 6.666 ( -0.000 2.414 0.000) 2.414 9.627 ( -0.000 24.677 0.000) 24.677 11.450 ( -0.000 19.212 0.000) 19.212 11.489 ( -0.000 0.099 0.000) 0.099 11.868 ( 0.000 -28.248 -0.000) 28.248 ======================= Grid point 438 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -0.000 -0.000 0.000) 0.000 0.760 ( -0.000 -0.000 0.000) 0.000 1.347 ( 0.000 0.000 -0.000) 0.000 1.347 ( 0.000 0.000 -0.000) 0.000 2.102 ( 0.000 0.000 -0.000) 0.000 2.383 ( 0.000 0.000 -0.000) 0.000 2.455 ( 0.000 0.000 -0.000) 0.000 2.455 ( 0.000 0.000 -0.000) 0.000 3.273 ( 0.000 0.000 -0.000) 0.000 3.273 ( 0.000 0.000 -0.000) 0.000 3.509 ( 0.000 0.000 -0.000) 0.000 3.509 ( 0.000 0.000 -0.000) 0.000 3.557 ( 0.000 0.000 -0.000) 0.000 4.005 ( 0.000 0.000 -0.000) 0.000 5.201 ( 0.000 0.000 -0.000) 0.000 5.201 ( 0.000 0.000 -0.000) 0.000 6.691 ( 0.000 0.000 -0.000) 0.000 9.960 ( 0.000 0.000 -0.000) 0.000 11.490 ( 0.000 0.000 -0.000) 0.000 11.490 ( 0.000 0.000 -0.000) 0.000 11.661 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/15246 10.0 132.402 132.402 80.485 -0.000 -0.000 -0.000 3/15246 20.0 19.805 19.805 13.186 -0.000 -0.000 -0.000 3/15246 30.0 8.029 8.029 5.859 -0.000 -0.000 -0.000 3/15246 40.0 4.969 4.969 3.594 -0.000 -0.000 -0.000 3/15246 50.0 3.840 3.840 2.573 -0.000 -0.000 -0.000 3/15246 60.0 3.356 3.356 2.016 -0.000 -0.000 -0.000 3/15246 70.0 3.117 3.117 1.673 -0.000 -0.000 -0.000 3/15246 80.0 2.972 2.972 1.443 -0.000 -0.000 -0.000 3/15246 90.0 2.860 2.860 1.278 -0.000 -0.000 -0.000 3/15246 100.0 2.759 2.759 1.154 -0.000 -0.000 -0.000 3/15246 110.0 2.661 2.661 1.056 -0.000 -0.000 -0.000 3/15246 120.0 2.563 2.563 0.976 -0.000 -0.000 -0.000 3/15246 130.0 2.467 2.467 0.909 -0.000 -0.000 -0.000 3/15246 140.0 2.374 2.374 0.852 -0.000 -0.000 -0.000 3/15246 150.0 2.283 2.283 0.803 -0.000 -0.000 -0.000 3/15246 160.0 2.195 2.195 0.759 -0.000 -0.000 -0.000 3/15246 170.0 2.112 2.112 0.720 -0.000 -0.000 -0.000 3/15246 180.0 2.032 2.032 0.685 -0.000 -0.000 -0.000 3/15246 190.0 1.957 1.957 0.653 -0.000 -0.000 -0.000 3/15246 200.0 1.886 1.886 0.625 -0.000 -0.000 -0.000 3/15246 210.0 1.819 1.819 0.598 -0.000 -0.000 -0.000 3/15246 220.0 1.755 1.755 0.574 -0.000 -0.000 -0.000 3/15246 230.0 1.695 1.695 0.551 -0.000 -0.000 -0.000 3/15246 240.0 1.639 1.639 0.531 -0.000 -0.000 -0.000 3/15246 250.0 1.586 1.586 0.511 -0.000 -0.000 -0.000 3/15246 260.0 1.535 1.535 0.494 -0.000 -0.000 -0.000 3/15246 270.0 1.488 1.488 0.477 -0.000 -0.000 -0.000 3/15246 280.0 1.442 1.442 0.461 -0.000 -0.000 -0.000 3/15246 290.0 1.400 1.400 0.446 -0.000 -0.000 -0.000 3/15246 300.0 1.359 1.359 0.433 -0.000 -0.000 -0.000 3/15246 310.0 1.321 1.321 0.420 -0.000 -0.000 -0.000 3/15246 320.0 1.285 1.285 0.407 -0.000 -0.000 -0.000 3/15246 330.0 1.250 1.250 0.396 -0.000 -0.000 -0.000 3/15246 340.0 1.217 1.217 0.385 -0.000 -0.000 -0.000 3/15246 350.0 1.186 1.186 0.375 -0.000 -0.000 -0.000 3/15246 360.0 1.156 1.156 0.365 -0.000 -0.000 -0.000 3/15246 370.0 1.128 1.128 0.355 -0.000 -0.000 -0.000 3/15246 380.0 1.101 1.101 0.346 -0.000 -0.000 -0.000 3/15246 390.0 1.075 1.075 0.338 -0.000 -0.000 -0.000 3/15246 400.0 1.050 1.050 0.330 -0.000 -0.000 -0.000 3/15246 410.0 1.026 1.026 0.322 -0.000 -0.000 -0.000 3/15246 420.0 1.004 1.004 0.315 -0.000 -0.000 -0.000 3/15246 430.0 0.982 0.982 0.308 -0.000 -0.000 -0.000 3/15246 440.0 0.961 0.961 0.301 -0.000 -0.000 -0.000 3/15246 450.0 0.941 0.941 0.295 -0.000 -0.000 -0.000 3/15246 460.0 0.922 0.922 0.289 -0.000 -0.000 -0.000 3/15246 470.0 0.903 0.903 0.283 -0.000 -0.000 -0.000 3/15246 480.0 0.886 0.886 0.277 -0.000 -0.000 -0.000 3/15246 490.0 0.869 0.869 0.271 -0.000 -0.000 -0.000 3/15246 500.0 0.852 0.852 0.266 -0.000 -0.000 -0.000 3/15246 510.0 0.836 0.836 0.261 -0.000 -0.000 -0.000 3/15246 520.0 0.821 0.821 0.256 -0.000 -0.000 -0.000 3/15246 530.0 0.806 0.806 0.252 -0.000 -0.000 -0.000 3/15246 540.0 0.792 0.792 0.247 -0.000 -0.000 -0.000 3/15246 550.0 0.778 0.778 0.243 -0.000 -0.000 -0.000 3/15246 560.0 0.765 0.765 0.238 -0.000 -0.000 -0.000 3/15246 570.0 0.752 0.752 0.234 -0.000 -0.000 -0.000 3/15246 580.0 0.739 0.739 0.230 -0.000 -0.000 -0.000 3/15246 590.0 0.727 0.727 0.227 -0.000 -0.000 -0.000 3/15246 600.0 0.716 0.716 0.223 -0.000 -0.000 -0.000 3/15246 610.0 0.704 0.704 0.219 -0.000 -0.000 -0.000 3/15246 620.0 0.693 0.693 0.216 -0.000 -0.000 -0.000 3/15246 630.0 0.683 0.683 0.213 -0.000 -0.000 -0.000 3/15246 640.0 0.672 0.672 0.209 -0.000 -0.000 -0.000 3/15246 650.0 0.662 0.662 0.206 -0.000 -0.000 -0.000 3/15246 660.0 0.653 0.653 0.203 -0.000 -0.000 -0.000 3/15246 670.0 0.643 0.643 0.200 -0.000 -0.000 -0.000 3/15246 680.0 0.634 0.634 0.197 -0.000 -0.000 -0.000 3/15246 690.0 0.625 0.625 0.194 -0.000 -0.000 -0.000 3/15246 700.0 0.616 0.616 0.192 -0.000 -0.000 -0.000 3/15246 710.0 0.608 0.608 0.189 -0.000 -0.000 -0.000 3/15246 720.0 0.600 0.600 0.186 -0.000 -0.000 -0.000 3/15246 730.0 0.592 0.592 0.184 -0.000 -0.000 -0.000 3/15246 740.0 0.584 0.584 0.181 -0.000 -0.000 -0.000 3/15246 750.0 0.576 0.576 0.179 -0.000 -0.000 -0.000 3/15246 760.0 0.569 0.569 0.177 -0.000 -0.000 -0.000 3/15246 770.0 0.562 0.562 0.174 -0.000 -0.000 -0.000 3/15246 780.0 0.555 0.555 0.172 -0.000 -0.000 -0.000 3/15246 790.0 0.548 0.548 0.170 -0.000 -0.000 -0.000 3/15246 800.0 0.541 0.541 0.168 -0.000 -0.000 -0.000 3/15246 810.0 0.535 0.535 0.166 -0.000 -0.000 -0.000 3/15246 820.0 0.528 0.528 0.164 -0.000 -0.000 -0.000 3/15246 830.0 0.522 0.522 0.162 -0.000 -0.000 -0.000 3/15246 840.0 0.516 0.516 0.160 -0.000 -0.000 -0.000 3/15246 850.0 0.510 0.510 0.158 -0.000 -0.000 -0.000 3/15246 860.0 0.504 0.504 0.156 -0.000 -0.000 -0.000 3/15246 870.0 0.498 0.498 0.155 -0.000 -0.000 -0.000 3/15246 880.0 0.493 0.493 0.153 -0.000 -0.000 -0.000 3/15246 890.0 0.487 0.487 0.151 -0.000 -0.000 -0.000 3/15246 900.0 0.482 0.482 0.150 -0.000 -0.000 -0.000 3/15246 910.0 0.477 0.477 0.148 -0.000 -0.000 -0.000 3/15246 920.0 0.472 0.472 0.146 -0.000 -0.000 -0.000 3/15246 930.0 0.467 0.467 0.145 -0.000 -0.000 -0.000 3/15246 940.0 0.462 0.462 0.143 -0.000 -0.000 -0.000 3/15246 950.0 0.457 0.457 0.142 -0.000 -0.000 -0.000 3/15246 960.0 0.452 0.452 0.140 -0.000 -0.000 -0.000 3/15246 970.0 0.448 0.448 0.139 -0.000 -0.000 -0.000 3/15246 980.0 0.443 0.443 0.137 -0.000 -0.000 -0.000 3/15246 990.0 0.439 0.439 0.136 -0.000 -0.000 -0.000 3/15246 1000.0 0.435 0.435 0.135 -0.000 -0.000 -0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:12:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|