----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:03:34]------------------------- 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 -2.290308710000001 2.290308710000001 7.916034900000000 b 2.290308710000001 -2.290308710000001 7.916034900000000 c 2.290308710000001 2.290308710000001 -7.916034900000000 Atomic positions (fractional): *1 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 *2 Yb 0.66083313000964 0.66083313000964 0.00000000000000 173.054 3 Yb 0.33916686999036 0.33916686999036 0.00000000000000 173.054 4 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 *5 Sb 0.13990693292007 0.13990693292007 0.00000000000000 121.760 6 Sb 0.86009306707993 0.86009306707993 0.00000000000000 121.760 *7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.580617420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.580617420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.832069799999999 Atomic positions (fractional): *1 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 1 *2 Yb 0.50000000000000 0.50000000000000 0.16083313000964 173.054 > 2 3 Yb 0.00000000000000 0.00000000000000 0.33916686999036 173.054 > 3 4 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 4 5 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 6 Yb 0.00000000000000 0.00000000000000 0.66083313000964 173.054 > 2 7 Yb 0.50000000000000 0.50000000000000 0.83916686999036 173.054 > 3 8 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 4 *9 Sb 0.00000000000000 0.00000000000000 0.13990693292007 121.760 > 5 10 Sb 0.50000000000000 0.50000000000000 0.36009306707993 121.760 > 6 11 Sb 0.50000000000000 0.50000000000000 0.63990693292007 121.760 > 5 12 Sb 0.00000000000000 0.00000000000000 0.86009306707993 121.760 > 6 *13 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 7 14 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.741852260000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.741852260000003 0.000000000000000 c 0.000000000000000 0.000000000000000 15.832069799999999 Atomic positions (fractional): *1 Yb 0.16666666666667 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 1 3 Yb 0.83333333333333 0.00000000000000 0.00000000000000 173.054 > 1 4 Yb 0.16666666666667 0.33333333333333 0.00000000000000 173.054 > 1 5 Yb 0.50000000000000 0.33333333333333 0.00000000000000 173.054 > 1 6 Yb 0.83333333333333 0.33333333333333 0.00000000000000 173.054 > 1 7 Yb 0.16666666666667 0.66666666666667 0.00000000000000 173.054 > 1 8 Yb 0.50000000000000 0.66666666666667 0.00000000000000 173.054 > 1 9 Yb 0.83333333333333 0.66666666666667 0.00000000000000 173.054 > 1 *10 Yb 0.16666666666667 0.16666666666667 0.16083313000964 173.054 > 2 11 Yb 0.50000000000000 0.16666666666667 0.16083313000964 173.054 > 2 12 Yb 0.83333333333333 0.16666666666667 0.16083313000964 173.054 > 2 13 Yb 0.16666666666667 0.50000000000000 0.16083313000964 173.054 > 2 14 Yb 0.50000000000000 0.50000000000000 0.16083313000964 173.054 > 2 15 Yb 0.83333333333333 0.50000000000000 0.16083313000964 173.054 > 2 16 Yb 0.16666666666667 0.83333333333333 0.16083313000964 173.054 > 2 17 Yb 0.50000000000000 0.83333333333333 0.16083313000964 173.054 > 2 18 Yb 0.83333333333333 0.83333333333333 0.16083313000964 173.054 > 2 19 Yb 0.00000000000000 0.00000000000000 0.33916686999036 173.054 > 3 20 Yb 0.33333333333333 0.00000000000000 0.33916686999036 173.054 > 3 21 Yb 0.66666666666667 0.00000000000000 0.33916686999036 173.054 > 3 22 Yb 0.00000000000000 0.33333333333333 0.33916686999036 173.054 > 3 23 Yb 0.33333333333333 0.33333333333333 0.33916686999036 173.054 > 3 24 Yb 0.66666666666667 0.33333333333333 0.33916686999036 173.054 > 3 25 Yb 0.00000000000000 0.66666666666667 0.33916686999036 173.054 > 3 26 Yb 0.33333333333333 0.66666666666667 0.33916686999036 173.054 > 3 27 Yb 0.66666666666667 0.66666666666667 0.33916686999036 173.054 > 3 28 Yb 0.00000000000000 0.16666666666667 0.00000000000000 173.054 > 4 29 Yb 0.33333333333333 0.16666666666667 0.00000000000000 173.054 > 4 30 Yb 0.66666666666667 0.16666666666667 0.00000000000000 173.054 > 4 31 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 4 32 Yb 0.33333333333333 0.50000000000000 0.00000000000000 173.054 > 4 33 Yb 0.66666666666667 0.50000000000000 0.00000000000000 173.054 > 4 34 Yb 0.00000000000000 0.83333333333333 0.00000000000000 173.054 > 4 35 Yb 0.33333333333333 0.83333333333333 0.00000000000000 173.054 > 4 36 Yb 0.66666666666667 0.83333333333333 0.00000000000000 173.054 > 4 37 Yb 0.00000000000000 0.16666666666667 0.50000000000000 173.054 > 1 38 Yb 0.33333333333333 0.16666666666667 0.50000000000000 173.054 > 1 39 Yb 0.66666666666667 0.16666666666667 0.50000000000000 173.054 > 1 40 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 41 Yb 0.33333333333333 0.50000000000000 0.50000000000000 173.054 > 1 42 Yb 0.66666666666667 0.50000000000000 0.50000000000000 173.054 > 1 43 Yb 0.00000000000000 0.83333333333333 0.50000000000000 173.054 > 1 44 Yb 0.33333333333333 0.83333333333333 0.50000000000000 173.054 > 1 45 Yb 0.66666666666667 0.83333333333333 0.50000000000000 173.054 > 1 46 Yb 0.00000000000000 0.00000000000000 0.66083313000964 173.054 > 2 47 Yb 0.33333333333333 0.00000000000000 0.66083313000964 173.054 > 2 48 Yb 0.66666666666667 0.00000000000000 0.66083313000964 173.054 > 2 49 Yb 0.00000000000000 0.33333333333333 0.66083313000964 173.054 > 2 50 Yb 0.33333333333333 0.33333333333333 0.66083313000964 173.054 > 2 51 Yb 0.66666666666667 0.33333333333333 0.66083313000964 173.054 > 2 52 Yb 0.00000000000000 0.66666666666667 0.66083313000964 173.054 > 2 53 Yb 0.33333333333333 0.66666666666667 0.66083313000964 173.054 > 2 54 Yb 0.66666666666667 0.66666666666667 0.66083313000964 173.054 > 2 55 Yb 0.16666666666667 0.16666666666667 0.83916686999036 173.054 > 3 56 Yb 0.50000000000000 0.16666666666667 0.83916686999036 173.054 > 3 57 Yb 0.83333333333333 0.16666666666667 0.83916686999036 173.054 > 3 58 Yb 0.16666666666667 0.50000000000000 0.83916686999036 173.054 > 3 59 Yb 0.50000000000000 0.50000000000000 0.83916686999036 173.054 > 3 60 Yb 0.83333333333333 0.50000000000000 0.83916686999036 173.054 > 3 61 Yb 0.16666666666667 0.83333333333333 0.83916686999036 173.054 > 3 62 Yb 0.50000000000000 0.83333333333333 0.83916686999036 173.054 > 3 63 Yb 0.83333333333333 0.83333333333333 0.83916686999036 173.054 > 3 64 Yb 0.16666666666667 0.00000000000000 0.50000000000000 173.054 > 4 65 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 4 66 Yb 0.83333333333333 0.00000000000000 0.50000000000000 173.054 > 4 67 Yb 0.16666666666667 0.33333333333333 0.50000000000000 173.054 > 4 68 Yb 0.50000000000000 0.33333333333333 0.50000000000000 173.054 > 4 69 Yb 0.83333333333333 0.33333333333333 0.50000000000000 173.054 > 4 70 Yb 0.16666666666667 0.66666666666667 0.50000000000000 173.054 > 4 71 Yb 0.50000000000000 0.66666666666667 0.50000000000000 173.054 > 4 72 Yb 0.83333333333333 0.66666666666667 0.50000000000000 173.054 > 4 *73 Sb 0.00000000000000 0.00000000000000 0.13990693292007 121.760 > 5 74 Sb 0.33333333333333 0.00000000000000 0.13990693292007 121.760 > 5 75 Sb 0.66666666666667 0.00000000000000 0.13990693292007 121.760 > 5 76 Sb 0.00000000000000 0.33333333333333 0.13990693292007 121.760 > 5 77 Sb 0.33333333333333 0.33333333333333 0.13990693292007 121.760 > 5 78 Sb 0.66666666666667 0.33333333333333 0.13990693292007 121.760 > 5 79 Sb 0.00000000000000 0.66666666666667 0.13990693292007 121.760 > 5 80 Sb 0.33333333333333 0.66666666666667 0.13990693292007 121.760 > 5 81 Sb 0.66666666666667 0.66666666666667 0.13990693292007 121.760 > 5 82 Sb 0.16666666666667 0.16666666666667 0.36009306707993 121.760 > 6 83 Sb 0.50000000000000 0.16666666666667 0.36009306707993 121.760 > 6 84 Sb 0.83333333333333 0.16666666666667 0.36009306707993 121.760 > 6 85 Sb 0.16666666666667 0.50000000000000 0.36009306707993 121.760 > 6 86 Sb 0.50000000000000 0.50000000000000 0.36009306707993 121.760 > 6 87 Sb 0.83333333333333 0.50000000000000 0.36009306707993 121.760 > 6 88 Sb 0.16666666666667 0.83333333333333 0.36009306707993 121.760 > 6 89 Sb 0.50000000000000 0.83333333333333 0.36009306707993 121.760 > 6 90 Sb 0.83333333333333 0.83333333333333 0.36009306707993 121.760 > 6 91 Sb 0.16666666666667 0.16666666666667 0.63990693292007 121.760 > 5 92 Sb 0.50000000000000 0.16666666666667 0.63990693292007 121.760 > 5 93 Sb 0.83333333333333 0.16666666666667 0.63990693292007 121.760 > 5 94 Sb 0.16666666666667 0.50000000000000 0.63990693292007 121.760 > 5 95 Sb 0.50000000000000 0.50000000000000 0.63990693292007 121.760 > 5 96 Sb 0.83333333333333 0.50000000000000 0.63990693292007 121.760 > 5 97 Sb 0.16666666666667 0.83333333333333 0.63990693292007 121.760 > 5 98 Sb 0.50000000000000 0.83333333333333 0.63990693292007 121.760 > 5 99 Sb 0.83333333333333 0.83333333333333 0.63990693292007 121.760 > 5 100 Sb 0.00000000000000 0.00000000000000 0.86009306707993 121.760 > 6 101 Sb 0.33333333333333 0.00000000000000 0.86009306707993 121.760 > 6 102 Sb 0.66666666666667 0.00000000000000 0.86009306707993 121.760 > 6 103 Sb 0.00000000000000 0.33333333333333 0.86009306707993 121.760 > 6 104 Sb 0.33333333333333 0.33333333333333 0.86009306707993 121.760 > 6 105 Sb 0.66666666666667 0.33333333333333 0.86009306707993 121.760 > 6 106 Sb 0.00000000000000 0.66666666666667 0.86009306707993 121.760 > 6 107 Sb 0.33333333333333 0.66666666666667 0.86009306707993 121.760 > 6 108 Sb 0.66666666666667 0.66666666666667 0.86009306707993 121.760 > 6 *109 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 7 110 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 7 111 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 7 112 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 7 113 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 7 114 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 7 115 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 7 116 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 7 117 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 7 118 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 7 119 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 7 120 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 7 121 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 7 122 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 7 123 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 7 124 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 7 125 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 7 126 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.2060939 0.0000000 0.0000000 0.0000000 22.2060939 0.0000000 0.0000000 0.0000000 8.9842135 -------------------------- Born effective charges -------------------------- 1 Yb 3.9714707 0.0000000 0.0000000 0.0000000 2.3800050 0.0000000 0.0000000 0.0000000 2.1249941 2 Yb 3.6100846 0.0000000 0.0000000 0.0000000 3.6100846 0.0000000 0.0000000 0.0000000 2.3442607 3 Yb 3.6100846 0.0000000 0.0000000 0.0000000 3.6100846 0.0000000 0.0000000 0.0000000 2.3442607 4 Yb 2.3800050 0.0000000 0.0000000 0.0000000 3.9714707 0.0000000 0.0000000 0.0000000 2.1249941 5 Sb -5.1005814 0.0000000 0.0000000 0.0000000 -5.1005814 0.0000000 0.0000000 0.0000000 -2.9856992 6 Sb -5.1005814 0.0000000 0.0000000 0.0000000 -5.1005814 0.0000000 0.0000000 0.0000000 -2.9856992 7 O -3.3704822 0.0000000 0.0000000 0.0000000 -3.3704822 0.0000000 0.0000000 0.0000000 -2.9671113 ---------------------------------------------------------------------------- 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: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 32 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- 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 |-- (1, 1), data: True |-- (1, 1), data: True |-- (32, 32), 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: 0.247 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.254 --------------------------------- 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: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 32 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- 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 |-- (1, 1), data: True |-- (1, 1), data: True |-- (32, 32), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:03:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:03:38]------------------------- 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 -2.290308710000001 2.290308710000001 7.916034900000000 b 2.290308710000001 -2.290308710000001 7.916034900000000 c 2.290308710000001 2.290308710000001 -7.916034900000000 Atomic positions (fractional): 1 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 2 Yb 0.66083313000964 0.66083313000964 0.00000000000000 173.054 3 Yb 0.33916686999036 0.33916686999036 0.00000000000000 173.054 4 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 5 Sb 0.13990693292007 0.13990693292007 0.00000000000000 121.760 6 Sb 0.86009306707993 0.86009306707993 0.00000000000000 121.760 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.741852260000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.741852260000003 0.000000000000000 c 0.000000000000000 0.000000000000000 15.832069799999999 Atomic positions (fractional): 1 Yb 0.16666666666667 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 1 3 Yb 0.83333333333333 0.00000000000000 0.00000000000000 173.054 > 1 4 Yb 0.16666666666667 0.33333333333333 0.00000000000000 173.054 > 1 5 Yb 0.50000000000000 0.33333333333333 0.00000000000000 173.054 > 1 6 Yb 0.83333333333333 0.33333333333333 0.00000000000000 173.054 > 1 7 Yb 0.16666666666667 0.66666666666667 0.00000000000000 173.054 > 1 8 Yb 0.50000000000000 0.66666666666667 0.00000000000000 173.054 > 1 9 Yb 0.83333333333333 0.66666666666667 0.00000000000000 173.054 > 1 10 Yb 0.16666666666667 0.16666666666667 0.16083313000964 173.054 > 10 11 Yb 0.50000000000000 0.16666666666667 0.16083313000964 173.054 > 10 12 Yb 0.83333333333333 0.16666666666667 0.16083313000964 173.054 > 10 13 Yb 0.16666666666667 0.50000000000000 0.16083313000964 173.054 > 10 14 Yb 0.50000000000000 0.50000000000000 0.16083313000964 173.054 > 10 15 Yb 0.83333333333333 0.50000000000000 0.16083313000964 173.054 > 10 16 Yb 0.16666666666667 0.83333333333333 0.16083313000964 173.054 > 10 17 Yb 0.50000000000000 0.83333333333333 0.16083313000964 173.054 > 10 18 Yb 0.83333333333333 0.83333333333333 0.16083313000964 173.054 > 10 19 Yb 0.00000000000000 0.00000000000000 0.33916686999036 173.054 > 19 20 Yb 0.33333333333333 0.00000000000000 0.33916686999036 173.054 > 19 21 Yb 0.66666666666667 0.00000000000000 0.33916686999036 173.054 > 19 22 Yb 0.00000000000000 0.33333333333333 0.33916686999036 173.054 > 19 23 Yb 0.33333333333333 0.33333333333333 0.33916686999036 173.054 > 19 24 Yb 0.66666666666667 0.33333333333333 0.33916686999036 173.054 > 19 25 Yb 0.00000000000000 0.66666666666667 0.33916686999036 173.054 > 19 26 Yb 0.33333333333333 0.66666666666667 0.33916686999036 173.054 > 19 27 Yb 0.66666666666667 0.66666666666667 0.33916686999036 173.054 > 19 28 Yb 0.00000000000000 0.16666666666667 0.00000000000000 173.054 > 28 29 Yb 0.33333333333333 0.16666666666667 0.00000000000000 173.054 > 28 30 Yb 0.66666666666667 0.16666666666667 0.00000000000000 173.054 > 28 31 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 28 32 Yb 0.33333333333333 0.50000000000000 0.00000000000000 173.054 > 28 33 Yb 0.66666666666667 0.50000000000000 0.00000000000000 173.054 > 28 34 Yb 0.00000000000000 0.83333333333333 0.00000000000000 173.054 > 28 35 Yb 0.33333333333333 0.83333333333333 0.00000000000000 173.054 > 28 36 Yb 0.66666666666667 0.83333333333333 0.00000000000000 173.054 > 28 37 Yb 0.00000000000000 0.16666666666667 0.50000000000000 173.054 > 1 38 Yb 0.33333333333333 0.16666666666667 0.50000000000000 173.054 > 1 39 Yb 0.66666666666667 0.16666666666667 0.50000000000000 173.054 > 1 40 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 41 Yb 0.33333333333333 0.50000000000000 0.50000000000000 173.054 > 1 42 Yb 0.66666666666667 0.50000000000000 0.50000000000000 173.054 > 1 43 Yb 0.00000000000000 0.83333333333333 0.50000000000000 173.054 > 1 44 Yb 0.33333333333333 0.83333333333333 0.50000000000000 173.054 > 1 45 Yb 0.66666666666667 0.83333333333333 0.50000000000000 173.054 > 1 46 Yb 0.00000000000000 0.00000000000000 0.66083313000964 173.054 > 10 47 Yb 0.33333333333333 0.00000000000000 0.66083313000964 173.054 > 10 48 Yb 0.66666666666667 0.00000000000000 0.66083313000964 173.054 > 10 49 Yb 0.00000000000000 0.33333333333333 0.66083313000964 173.054 > 10 50 Yb 0.33333333333333 0.33333333333333 0.66083313000964 173.054 > 10 51 Yb 0.66666666666667 0.33333333333333 0.66083313000964 173.054 > 10 52 Yb 0.00000000000000 0.66666666666667 0.66083313000964 173.054 > 10 53 Yb 0.33333333333333 0.66666666666667 0.66083313000964 173.054 > 10 54 Yb 0.66666666666667 0.66666666666667 0.66083313000964 173.054 > 10 55 Yb 0.16666666666667 0.16666666666667 0.83916686999036 173.054 > 19 56 Yb 0.50000000000000 0.16666666666667 0.83916686999036 173.054 > 19 57 Yb 0.83333333333333 0.16666666666667 0.83916686999036 173.054 > 19 58 Yb 0.16666666666667 0.50000000000000 0.83916686999036 173.054 > 19 59 Yb 0.50000000000000 0.50000000000000 0.83916686999036 173.054 > 19 60 Yb 0.83333333333333 0.50000000000000 0.83916686999036 173.054 > 19 61 Yb 0.16666666666667 0.83333333333333 0.83916686999036 173.054 > 19 62 Yb 0.50000000000000 0.83333333333333 0.83916686999036 173.054 > 19 63 Yb 0.83333333333333 0.83333333333333 0.83916686999036 173.054 > 19 64 Yb 0.16666666666667 0.00000000000000 0.50000000000000 173.054 > 28 65 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 28 66 Yb 0.83333333333333 0.00000000000000 0.50000000000000 173.054 > 28 67 Yb 0.16666666666667 0.33333333333333 0.50000000000000 173.054 > 28 68 Yb 0.50000000000000 0.33333333333333 0.50000000000000 173.054 > 28 69 Yb 0.83333333333333 0.33333333333333 0.50000000000000 173.054 > 28 70 Yb 0.16666666666667 0.66666666666667 0.50000000000000 173.054 > 28 71 Yb 0.50000000000000 0.66666666666667 0.50000000000000 173.054 > 28 72 Yb 0.83333333333333 0.66666666666667 0.50000000000000 173.054 > 28 73 Sb 0.00000000000000 0.00000000000000 0.13990693292007 121.760 > 73 74 Sb 0.33333333333333 0.00000000000000 0.13990693292007 121.760 > 73 75 Sb 0.66666666666667 0.00000000000000 0.13990693292007 121.760 > 73 76 Sb 0.00000000000000 0.33333333333333 0.13990693292007 121.760 > 73 77 Sb 0.33333333333333 0.33333333333333 0.13990693292007 121.760 > 73 78 Sb 0.66666666666667 0.33333333333333 0.13990693292007 121.760 > 73 79 Sb 0.00000000000000 0.66666666666667 0.13990693292007 121.760 > 73 80 Sb 0.33333333333333 0.66666666666667 0.13990693292007 121.760 > 73 81 Sb 0.66666666666667 0.66666666666667 0.13990693292007 121.760 > 73 82 Sb 0.16666666666667 0.16666666666667 0.36009306707993 121.760 > 82 83 Sb 0.50000000000000 0.16666666666667 0.36009306707993 121.760 > 82 84 Sb 0.83333333333333 0.16666666666667 0.36009306707993 121.760 > 82 85 Sb 0.16666666666667 0.50000000000000 0.36009306707993 121.760 > 82 86 Sb 0.50000000000000 0.50000000000000 0.36009306707993 121.760 > 82 87 Sb 0.83333333333333 0.50000000000000 0.36009306707993 121.760 > 82 88 Sb 0.16666666666667 0.83333333333333 0.36009306707993 121.760 > 82 89 Sb 0.50000000000000 0.83333333333333 0.36009306707993 121.760 > 82 90 Sb 0.83333333333333 0.83333333333333 0.36009306707993 121.760 > 82 91 Sb 0.16666666666667 0.16666666666667 0.63990693292007 121.760 > 73 92 Sb 0.50000000000000 0.16666666666667 0.63990693292007 121.760 > 73 93 Sb 0.83333333333333 0.16666666666667 0.63990693292007 121.760 > 73 94 Sb 0.16666666666667 0.50000000000000 0.63990693292007 121.760 > 73 95 Sb 0.50000000000000 0.50000000000000 0.63990693292007 121.760 > 73 96 Sb 0.83333333333333 0.50000000000000 0.63990693292007 121.760 > 73 97 Sb 0.16666666666667 0.83333333333333 0.63990693292007 121.760 > 73 98 Sb 0.50000000000000 0.83333333333333 0.63990693292007 121.760 > 73 99 Sb 0.83333333333333 0.83333333333333 0.63990693292007 121.760 > 73 100 Sb 0.00000000000000 0.00000000000000 0.86009306707993 121.760 > 82 101 Sb 0.33333333333333 0.00000000000000 0.86009306707993 121.760 > 82 102 Sb 0.66666666666667 0.00000000000000 0.86009306707993 121.760 > 82 103 Sb 0.00000000000000 0.33333333333333 0.86009306707993 121.760 > 82 104 Sb 0.33333333333333 0.33333333333333 0.86009306707993 121.760 > 82 105 Sb 0.66666666666667 0.33333333333333 0.86009306707993 121.760 > 82 106 Sb 0.00000000000000 0.66666666666667 0.86009306707993 121.760 > 82 107 Sb 0.33333333333333 0.66666666666667 0.86009306707993 121.760 > 82 108 Sb 0.66666666666667 0.66666666666667 0.86009306707993 121.760 > 82 109 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 109 110 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 109 111 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 109 112 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 109 113 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 109 114 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 109 115 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 109 116 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 109 117 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 109 118 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 109 119 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 109 120 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 109 121 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 109 122 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 109 123 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 109 124 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 109 125 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 109 126 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.2060939 0.0000000 0.0000000 0.0000000 22.2060939 0.0000000 0.0000000 0.0000000 8.9842135 -------------------------- Born effective charges -------------------------- 1 Yb 3.9714707 0.0000000 0.0000000 0.0000000 2.3800050 0.0000000 0.0000000 0.0000000 2.1249941 2 Yb 3.6100846 0.0000000 0.0000000 0.0000000 3.6100846 0.0000000 0.0000000 0.0000000 2.3442607 3 Yb 3.6100846 0.0000000 0.0000000 0.0000000 3.6100846 0.0000000 0.0000000 0.0000000 2.3442607 4 Yb 2.3800050 0.0000000 0.0000000 0.0000000 3.9714707 0.0000000 0.0000000 0.0000000 2.1249941 5 Sb -5.1005814 0.0000000 0.0000000 0.0000000 -5.1005814 0.0000000 0.0000000 0.0000000 -2.9856992 6 Sb -5.1005814 0.0000000 0.0000000 0.0000000 -5.1005814 0.0000000 0.0000000 0.0000000 -2.9856992 7 O -3.3704822 0.0000000 0.0000000 0.0000000 -3.3704822 0.0000000 0.0000000 0.0000000 -2.9671113 ---------------------------------------------------------------------------- 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[ 10, 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[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:03:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:03:46]------------------------- 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 -2.290308710000001 2.290308710000001 7.916034900000000 b 2.290308710000001 -2.290308710000001 7.916034900000000 c 2.290308710000001 2.290308710000001 -7.916034900000000 Atomic positions (fractional): 1 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 2 Yb 0.66083313000964 0.66083313000964 0.00000000000000 173.054 3 Yb 0.33916686999036 0.33916686999036 0.00000000000000 173.054 4 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 5 Sb 0.13990693292007 0.13990693292007 0.00000000000000 121.760 6 Sb 0.86009306707993 0.86009306707993 0.00000000000000 121.760 7 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.741852260000003 0.000000000000000 0.000000000000000 b 0.000000000000000 13.741852260000003 0.000000000000000 c 0.000000000000000 0.000000000000000 15.832069799999999 Atomic positions (fractional): 1 Yb 0.16666666666667 0.00000000000000 0.00000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 1 3 Yb 0.83333333333333 0.00000000000000 0.00000000000000 173.054 > 1 4 Yb 0.16666666666667 0.33333333333333 0.00000000000000 173.054 > 1 5 Yb 0.50000000000000 0.33333333333333 0.00000000000000 173.054 > 1 6 Yb 0.83333333333333 0.33333333333333 0.00000000000000 173.054 > 1 7 Yb 0.16666666666667 0.66666666666667 0.00000000000000 173.054 > 1 8 Yb 0.50000000000000 0.66666666666667 0.00000000000000 173.054 > 1 9 Yb 0.83333333333333 0.66666666666667 0.00000000000000 173.054 > 1 10 Yb 0.16666666666667 0.16666666666667 0.16083313000964 173.054 > 10 11 Yb 0.50000000000000 0.16666666666667 0.16083313000964 173.054 > 10 12 Yb 0.83333333333333 0.16666666666667 0.16083313000964 173.054 > 10 13 Yb 0.16666666666667 0.50000000000000 0.16083313000964 173.054 > 10 14 Yb 0.50000000000000 0.50000000000000 0.16083313000964 173.054 > 10 15 Yb 0.83333333333333 0.50000000000000 0.16083313000964 173.054 > 10 16 Yb 0.16666666666667 0.83333333333333 0.16083313000964 173.054 > 10 17 Yb 0.50000000000000 0.83333333333333 0.16083313000964 173.054 > 10 18 Yb 0.83333333333333 0.83333333333333 0.16083313000964 173.054 > 10 19 Yb 0.00000000000000 0.00000000000000 0.33916686999036 173.054 > 19 20 Yb 0.33333333333333 0.00000000000000 0.33916686999036 173.054 > 19 21 Yb 0.66666666666667 0.00000000000000 0.33916686999036 173.054 > 19 22 Yb 0.00000000000000 0.33333333333333 0.33916686999036 173.054 > 19 23 Yb 0.33333333333333 0.33333333333333 0.33916686999036 173.054 > 19 24 Yb 0.66666666666667 0.33333333333333 0.33916686999036 173.054 > 19 25 Yb 0.00000000000000 0.66666666666667 0.33916686999036 173.054 > 19 26 Yb 0.33333333333333 0.66666666666667 0.33916686999036 173.054 > 19 27 Yb 0.66666666666667 0.66666666666667 0.33916686999036 173.054 > 19 28 Yb 0.00000000000000 0.16666666666667 0.00000000000000 173.054 > 28 29 Yb 0.33333333333333 0.16666666666667 0.00000000000000 173.054 > 28 30 Yb 0.66666666666667 0.16666666666667 0.00000000000000 173.054 > 28 31 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 28 32 Yb 0.33333333333333 0.50000000000000 0.00000000000000 173.054 > 28 33 Yb 0.66666666666667 0.50000000000000 0.00000000000000 173.054 > 28 34 Yb 0.00000000000000 0.83333333333333 0.00000000000000 173.054 > 28 35 Yb 0.33333333333333 0.83333333333333 0.00000000000000 173.054 > 28 36 Yb 0.66666666666667 0.83333333333333 0.00000000000000 173.054 > 28 37 Yb 0.00000000000000 0.16666666666667 0.50000000000000 173.054 > 1 38 Yb 0.33333333333333 0.16666666666667 0.50000000000000 173.054 > 1 39 Yb 0.66666666666667 0.16666666666667 0.50000000000000 173.054 > 1 40 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 41 Yb 0.33333333333333 0.50000000000000 0.50000000000000 173.054 > 1 42 Yb 0.66666666666667 0.50000000000000 0.50000000000000 173.054 > 1 43 Yb 0.00000000000000 0.83333333333333 0.50000000000000 173.054 > 1 44 Yb 0.33333333333333 0.83333333333333 0.50000000000000 173.054 > 1 45 Yb 0.66666666666667 0.83333333333333 0.50000000000000 173.054 > 1 46 Yb 0.00000000000000 0.00000000000000 0.66083313000964 173.054 > 10 47 Yb 0.33333333333333 0.00000000000000 0.66083313000964 173.054 > 10 48 Yb 0.66666666666667 0.00000000000000 0.66083313000964 173.054 > 10 49 Yb 0.00000000000000 0.33333333333333 0.66083313000964 173.054 > 10 50 Yb 0.33333333333333 0.33333333333333 0.66083313000964 173.054 > 10 51 Yb 0.66666666666667 0.33333333333333 0.66083313000964 173.054 > 10 52 Yb 0.00000000000000 0.66666666666667 0.66083313000964 173.054 > 10 53 Yb 0.33333333333333 0.66666666666667 0.66083313000964 173.054 > 10 54 Yb 0.66666666666667 0.66666666666667 0.66083313000964 173.054 > 10 55 Yb 0.16666666666667 0.16666666666667 0.83916686999036 173.054 > 19 56 Yb 0.50000000000000 0.16666666666667 0.83916686999036 173.054 > 19 57 Yb 0.83333333333333 0.16666666666667 0.83916686999036 173.054 > 19 58 Yb 0.16666666666667 0.50000000000000 0.83916686999036 173.054 > 19 59 Yb 0.50000000000000 0.50000000000000 0.83916686999036 173.054 > 19 60 Yb 0.83333333333333 0.50000000000000 0.83916686999036 173.054 > 19 61 Yb 0.16666666666667 0.83333333333333 0.83916686999036 173.054 > 19 62 Yb 0.50000000000000 0.83333333333333 0.83916686999036 173.054 > 19 63 Yb 0.83333333333333 0.83333333333333 0.83916686999036 173.054 > 19 64 Yb 0.16666666666667 0.00000000000000 0.50000000000000 173.054 > 28 65 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 28 66 Yb 0.83333333333333 0.00000000000000 0.50000000000000 173.054 > 28 67 Yb 0.16666666666667 0.33333333333333 0.50000000000000 173.054 > 28 68 Yb 0.50000000000000 0.33333333333333 0.50000000000000 173.054 > 28 69 Yb 0.83333333333333 0.33333333333333 0.50000000000000 173.054 > 28 70 Yb 0.16666666666667 0.66666666666667 0.50000000000000 173.054 > 28 71 Yb 0.50000000000000 0.66666666666667 0.50000000000000 173.054 > 28 72 Yb 0.83333333333333 0.66666666666667 0.50000000000000 173.054 > 28 73 Sb 0.00000000000000 0.00000000000000 0.13990693292007 121.760 > 73 74 Sb 0.33333333333333 0.00000000000000 0.13990693292007 121.760 > 73 75 Sb 0.66666666666667 0.00000000000000 0.13990693292007 121.760 > 73 76 Sb 0.00000000000000 0.33333333333333 0.13990693292007 121.760 > 73 77 Sb 0.33333333333333 0.33333333333333 0.13990693292007 121.760 > 73 78 Sb 0.66666666666667 0.33333333333333 0.13990693292007 121.760 > 73 79 Sb 0.00000000000000 0.66666666666667 0.13990693292007 121.760 > 73 80 Sb 0.33333333333333 0.66666666666667 0.13990693292007 121.760 > 73 81 Sb 0.66666666666667 0.66666666666667 0.13990693292007 121.760 > 73 82 Sb 0.16666666666667 0.16666666666667 0.36009306707993 121.760 > 82 83 Sb 0.50000000000000 0.16666666666667 0.36009306707993 121.760 > 82 84 Sb 0.83333333333333 0.16666666666667 0.36009306707993 121.760 > 82 85 Sb 0.16666666666667 0.50000000000000 0.36009306707993 121.760 > 82 86 Sb 0.50000000000000 0.50000000000000 0.36009306707993 121.760 > 82 87 Sb 0.83333333333333 0.50000000000000 0.36009306707993 121.760 > 82 88 Sb 0.16666666666667 0.83333333333333 0.36009306707993 121.760 > 82 89 Sb 0.50000000000000 0.83333333333333 0.36009306707993 121.760 > 82 90 Sb 0.83333333333333 0.83333333333333 0.36009306707993 121.760 > 82 91 Sb 0.16666666666667 0.16666666666667 0.63990693292007 121.760 > 73 92 Sb 0.50000000000000 0.16666666666667 0.63990693292007 121.760 > 73 93 Sb 0.83333333333333 0.16666666666667 0.63990693292007 121.760 > 73 94 Sb 0.16666666666667 0.50000000000000 0.63990693292007 121.760 > 73 95 Sb 0.50000000000000 0.50000000000000 0.63990693292007 121.760 > 73 96 Sb 0.83333333333333 0.50000000000000 0.63990693292007 121.760 > 73 97 Sb 0.16666666666667 0.83333333333333 0.63990693292007 121.760 > 73 98 Sb 0.50000000000000 0.83333333333333 0.63990693292007 121.760 > 73 99 Sb 0.83333333333333 0.83333333333333 0.63990693292007 121.760 > 73 100 Sb 0.00000000000000 0.00000000000000 0.86009306707993 121.760 > 82 101 Sb 0.33333333333333 0.00000000000000 0.86009306707993 121.760 > 82 102 Sb 0.66666666666667 0.00000000000000 0.86009306707993 121.760 > 82 103 Sb 0.00000000000000 0.33333333333333 0.86009306707993 121.760 > 82 104 Sb 0.33333333333333 0.33333333333333 0.86009306707993 121.760 > 82 105 Sb 0.66666666666667 0.33333333333333 0.86009306707993 121.760 > 82 106 Sb 0.00000000000000 0.66666666666667 0.86009306707993 121.760 > 82 107 Sb 0.33333333333333 0.66666666666667 0.86009306707993 121.760 > 82 108 Sb 0.66666666666667 0.66666666666667 0.86009306707993 121.760 > 82 109 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 109 110 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 109 111 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 109 112 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 109 113 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 109 114 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 109 115 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 109 116 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 109 117 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 109 118 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 109 119 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 109 120 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 109 121 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 109 122 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 109 123 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 109 124 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 109 125 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 109 126 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 22.2060939 0.0000000 0.0000000 0.0000000 22.2060939 0.0000000 0.0000000 0.0000000 8.9842135 -------------------------- Born effective charges -------------------------- 1 Yb 3.9714707 0.0000000 0.0000000 0.0000000 2.3800050 0.0000000 0.0000000 0.0000000 2.1249941 2 Yb 3.6100846 0.0000000 0.0000000 0.0000000 3.6100846 0.0000000 0.0000000 0.0000000 2.3442607 3 Yb 3.6100846 0.0000000 0.0000000 0.0000000 3.6100846 0.0000000 0.0000000 0.0000000 2.3442607 4 Yb 2.3800050 0.0000000 0.0000000 0.0000000 3.9714707 0.0000000 0.0000000 0.0000000 2.1249941 5 Sb -5.1005814 0.0000000 0.0000000 0.0000000 -5.1005814 0.0000000 0.0000000 0.0000000 -2.9856992 6 Sb -5.1005814 0.0000000 0.0000000 0.0000000 -5.1005814 0.0000000 0.0000000 0.0000000 -2.9856992 7 O -3.3704822 0.0000000 0.0000000 0.0000000 -3.3704822 0.0000000 0.0000000 0.0000000 -2.9671113 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... 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: 0.76, Number of G-points: 311, Lambda: 0.33 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 6.538 ( 0.000 0.000 0.000) 0.000 9.964 ( 0.000 0.000 0.000) 0.000 9.964 ( 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: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 11.856 11.856 0.000) 16.767 0.568 ( 13.919 13.919 0.000) 19.685 0.984 ( 23.902 23.902 0.000) 33.802 1.317 ( -6.918 -6.918 -0.000) 9.783 1.806 ( 1.029 1.029 0.000) 1.456 2.060 ( 8.501 8.501 0.000) 12.022 2.080 ( 0.010 0.010 0.000) 0.014 2.129 ( 0.758 0.758 0.000) 1.072 2.281 ( 0.015 0.015 0.000) 0.021 2.476 ( -0.194 -0.194 -0.000) 0.275 2.736 ( 6.378 6.378 0.000) 9.020 3.073 ( 2.329 2.329 0.000) 3.294 3.109 ( 3.849 3.849 0.000) 5.444 3.506 ( -1.932 -1.932 -0.000) 2.733 3.508 ( 6.160 6.160 0.000) 8.712 3.708 ( -0.785 -0.785 -0.000) 1.110 3.833 ( -2.891 -2.891 -0.000) 4.089 4.017 ( 1.757 1.757 0.000) 2.485 6.387 ( -6.678 -6.678 -0.000) 9.445 10.310 ( 16.392 16.392 0.000) 23.182 10.822 ( 18.854 18.854 0.000) 26.664 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 9.997 9.997 0.000) 14.138 1.084 ( 11.735 11.735 0.000) 16.595 1.240 ( 4.459 4.459 0.000) 6.306 1.836 ( 0.258 0.258 0.000) 0.365 1.844 ( 18.198 18.198 0.000) 25.736 2.054 ( -1.268 -1.268 -0.000) 1.794 2.136 ( -0.538 -0.538 -0.000) 0.761 2.315 ( 1.698 1.698 0.000) 2.401 2.347 ( 5.199 5.199 0.000) 7.352 2.497 ( 1.721 1.721 0.000) 2.434 3.028 ( 7.192 7.192 0.000) 10.172 3.188 ( 3.256 3.256 0.000) 4.604 3.280 ( 4.315 4.315 0.000) 6.102 3.378 ( -4.428 -4.428 -0.000) 6.262 3.651 ( -1.645 -1.645 -0.000) 2.326 3.664 ( -1.427 -1.427 -0.000) 2.018 3.894 ( 7.336 7.336 0.000) 10.374 4.096 ( 3.069 3.069 0.000) 4.340 6.111 ( -5.999 -5.999 -0.000) 8.484 11.138 ( 23.584 23.584 0.000) 33.353 11.697 ( 22.830 22.830 0.000) 32.287 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 8.566 8.566 0.000) 12.114 1.465 ( 7.075 7.075 0.000) 10.005 1.553 ( 8.295 8.295 0.000) 11.731 1.826 ( -0.675 -0.675 -0.000) 0.954 1.983 ( -2.357 -2.357 -0.000) 3.333 2.064 ( -2.495 -2.495 -0.000) 3.528 2.240 ( 0.469 0.469 0.000) 0.663 2.393 ( 1.895 1.895 0.000) 2.680 2.443 ( -0.041 -0.041 -0.000) 0.058 2.741 ( 10.416 10.416 0.000) 14.731 3.151 ( -4.971 -4.971 -0.000) 7.030 3.271 ( 3.189 3.189 0.000) 4.510 3.311 ( 2.621 2.621 0.000) 3.707 3.428 ( 3.002 3.002 0.000) 4.246 3.552 ( -2.692 -2.692 -0.000) 3.807 3.591 ( -2.208 -2.208 -0.000) 3.122 4.049 ( 1.083 1.083 0.000) 1.532 4.403 ( 10.571 10.571 0.000) 14.950 5.976 ( -0.540 -0.540 -0.000) 0.764 12.071 ( 22.437 22.437 0.000) 31.730 12.513 ( 17.575 17.575 0.000) 24.855 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 5.779 5.779 0.000) 8.173 1.642 ( 2.193 2.193 0.000) 3.102 1.750 ( 1.264 1.264 0.000) 1.787 1.790 ( -1.011 -1.011 -0.000) 1.430 1.864 ( -3.501 -3.501 -0.000) 4.951 1.942 ( -3.226 -3.226 -0.000) 4.563 2.112 ( -5.301 -5.301 -0.000) 7.497 2.414 ( -0.526 -0.526 -0.000) 0.744 2.449 ( 0.883 0.883 0.000) 1.248 2.946 ( -4.474 -4.474 -0.000) 6.327 3.068 ( 4.634 4.634 0.000) 6.554 3.363 ( 1.224 1.224 0.000) 1.731 3.373 ( 0.342 0.342 0.000) 0.483 3.482 ( -0.281 -0.281 -0.000) 0.398 3.512 ( -1.231 -1.231 -0.000) 1.742 3.518 ( 1.581 1.581 0.000) 2.235 4.065 ( -0.060 -0.060 -0.000) 0.085 4.790 ( 8.196 8.196 0.000) 11.591 6.038 ( 2.870 2.870 0.000) 4.059 12.855 ( 16.342 16.342 0.000) 23.111 13.074 ( 10.712 10.712 0.000) 15.149 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -1.302 -1.302 -0.000) 1.842 1.685 ( 0.609 0.609 0.000) 0.862 1.737 ( -2.384 -2.384 -0.000) 3.372 1.757 ( -0.511 -0.511 -0.000) 0.723 1.804 ( 2.004 2.004 0.000) 2.835 1.843 ( -1.351 -1.351 -0.000) 1.910 1.918 ( -3.302 -3.302 -0.000) 4.670 2.405 ( -0.186 -0.186 -0.000) 0.262 2.468 ( 0.172 0.172 0.000) 0.243 2.821 ( -1.679 -1.679 -0.000) 2.375 3.136 ( 0.090 0.090 0.000) 0.128 3.358 ( -0.484 -0.484 -0.000) 0.685 3.387 ( 0.202 0.202 0.000) 0.285 3.501 ( 0.155 0.155 0.000) 0.219 3.511 ( 0.837 0.837 0.000) 1.184 3.558 ( 0.483 0.483 0.000) 0.683 4.057 ( -0.185 -0.185 -0.000) 0.261 5.017 ( 2.979 2.979 0.000) 4.213 6.139 ( 1.571 1.571 0.000) 2.221 13.313 ( 6.114 6.114 0.000) 8.647 13.362 ( 3.686 3.686 0.000) 5.213 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -0.000 9.416 6.347) 11.355 1.467 ( -0.000 11.996 -0.874) 12.028 1.590 ( -0.000 14.878 1.541) 14.958 1.937 ( 0.000 0.946 -5.659) 5.737 2.011 ( 0.000 3.793 -1.191) 3.976 2.096 ( -0.000 -4.067 1.419) 4.308 2.221 ( 0.000 -0.866 -0.865) 1.225 2.289 ( -0.000 1.987 0.123) 1.991 2.620 ( -0.000 21.499 4.762) 22.020 2.973 ( -0.000 9.031 6.511) 11.134 3.023 ( 0.000 -0.488 -0.491) 0.693 3.089 ( -0.000 6.057 0.059) 6.057 3.331 ( -0.000 -3.900 0.457) 3.926 3.416 ( 0.000 2.759 -1.376) 3.083 3.684 ( 0.000 0.819 -0.723) 1.092 3.751 ( 0.000 0.897 -0.953) 1.309 3.942 ( 0.000 -3.852 -4.318) 5.787 4.228 ( -0.000 9.896 1.425) 9.998 5.959 ( -0.000 -5.591 2.429) 6.096 10.392 ( -0.000 5.383 0.157) 5.385 13.287 ( 0.000 30.966 -4.425) 31.281 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.35 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 2.158 6.069 1.959) 6.732 1.665 ( 0.464 5.457 -0.494) 5.499 1.824 ( 0.608 6.759 0.853) 6.840 1.928 ( -1.409 0.268 -1.264) 1.912 1.971 ( -1.399 -3.410 -0.910) 3.796 2.107 ( 2.908 -1.135 -0.049) 3.122 2.156 ( -3.531 -0.220 0.213) 3.545 2.285 ( -2.027 -0.479 -0.268) 2.100 2.942 ( -5.100 1.945 1.790) 5.744 3.011 ( 1.144 12.138 1.633) 12.300 3.161 ( 1.927 0.204 0.550) 2.014 3.182 ( 1.892 1.098 0.811) 2.333 3.276 ( 0.991 0.772 0.074) 1.258 3.464 ( 0.867 1.440 0.187) 1.691 3.647 ( -1.329 -3.175 -2.326) 4.154 3.729 ( -2.554 -0.220 1.805) 3.135 3.889 ( 1.371 -2.432 -2.300) 3.617 4.392 ( 2.677 4.104 -0.010) 4.900 5.911 ( 1.677 -0.672 0.962) 2.047 10.734 ( 25.784 1.750 0.130) 25.843 13.661 ( -3.284 9.699 -1.460) 10.343 ======================= Grid point 13 (9/84) ======================= q-point: (-0.65 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 2.225 -0.729 -3.171) 3.942 1.678 ( 0.894 -2.955 -0.351) 3.108 1.852 ( 0.007 -4.469 -0.691) 4.522 1.878 ( -0.200 -3.726 1.928) 4.200 1.895 ( -2.665 -0.860 2.111) 3.507 2.067 ( -5.831 1.810 -1.053) 6.196 2.164 ( -1.035 1.477 -0.621) 1.907 2.227 ( 0.175 0.951 1.247) 1.578 2.858 ( -5.986 0.399 -0.341) 6.009 3.095 ( -1.824 -2.079 -1.667) 3.229 3.100 ( -1.196 -0.845 -1.138) 1.855 3.269 ( 4.463 -0.911 1.283) 4.732 3.327 ( 1.306 -0.046 -2.968) 3.243 3.485 ( 0.868 -1.774 1.095) 2.258 3.577 ( -2.343 0.247 0.245) 2.369 3.668 ( -4.141 1.046 2.158) 4.786 3.886 ( 2.542 -1.915 0.509) 3.223 4.513 ( 8.318 -2.597 -0.806) 8.751 5.977 ( 3.044 1.568 -0.695) 3.494 11.421 ( 40.448 -0.501 -0.320) 40.452 13.556 ( -4.247 -11.935 0.782) 12.692 ======================= Grid point 14 (10/84) ======================= q-point: (-0.65 -0.02 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 2.915 -4.200 -5.078) 7.206 1.657 ( 0.927 -2.409 -1.517) 2.994 1.733 ( 2.950 -5.636 -1.615) 6.563 1.790 ( -0.594 -4.413 1.184) 4.608 1.843 ( 0.029 -0.943 5.094) 5.180 1.995 ( -4.468 2.022 -1.149) 5.036 2.116 ( -4.579 2.830 2.491) 5.932 2.350 ( 3.866 2.289 0.798) 4.562 2.731 ( -6.570 0.929 -4.050) 7.774 3.026 ( 4.703 -7.111 -4.446) 9.615 3.052 ( -5.497 4.039 0.000) 6.822 3.319 ( 3.002 -1.585 0.722) 3.471 3.351 ( 3.154 -1.681 -1.585) 3.909 3.457 ( 1.877 -3.113 1.201) 3.828 3.530 ( -3.130 0.688 0.130) 3.208 3.608 ( -4.059 2.031 0.561) 4.573 3.902 ( 3.325 -2.725 3.582) 5.596 4.605 ( 10.465 -7.631 -0.721) 12.972 6.052 ( 1.867 0.361 -1.834) 2.642 12.240 ( 41.047 -1.363 -0.854) 41.079 13.066 ( -2.371 -28.586 0.331) 28.686 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.35 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -11.077 2.742 8.388) 14.163 1.269 ( -10.946 3.428 0.410) 11.478 1.304 ( -14.893 3.950 2.769) 15.655 1.865 ( -2.736 -2.521 -3.557) 5.147 1.951 ( -3.188 1.454 -7.408) 8.195 2.069 ( -16.570 4.016 3.989) 17.510 2.164 ( -2.869 -2.866 1.305) 4.261 2.218 ( 1.087 2.908 0.973) 3.253 2.415 ( -5.277 4.879 -0.254) 7.191 2.727 ( -8.377 -2.941 8.479) 12.277 3.012 ( -7.133 6.301 -0.278) 9.522 3.100 ( -1.038 5.773 -0.582) 5.894 3.340 ( -5.241 0.301 -1.270) 5.401 3.378 ( 3.841 -3.219 0.194) 5.015 3.642 ( -2.344 -0.669 -2.154) 3.254 3.719 ( -0.112 -1.732 -1.350) 2.199 3.983 ( -1.832 -2.194 -3.433) 4.467 4.043 ( -8.885 5.592 0.749) 10.525 6.093 ( 8.779 -2.289 3.800) 9.837 10.573 ( -5.384 29.429 0.212) 29.918 12.477 ( -45.613 -2.764 -4.379) 45.906 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.35 -0.02 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -8.482 8.482 9.593) 15.360 1.142 ( -10.963 10.963 5.053) 16.306 1.237 ( -5.235 5.235 0.009) 7.403 1.804 ( -0.285 0.285 -2.768) 2.798 1.877 ( -13.986 13.986 -1.189) 19.815 1.996 ( -3.105 3.105 -3.517) 5.626 2.073 ( 1.091 -1.091 1.524) 2.169 2.308 ( -1.571 1.571 -0.575) 2.295 2.385 ( -5.098 5.098 -0.889) 7.264 2.618 ( -2.031 2.031 9.327) 9.759 3.022 ( -7.800 7.800 -0.522) 11.043 3.174 ( -3.455 3.455 -0.727) 4.940 3.256 ( -4.096 4.096 -2.091) 6.159 3.379 ( 4.224 -4.224 0.006) 5.974 3.592 ( -2.144 2.144 -3.568) 4.682 3.695 ( 2.221 -2.221 -0.143) 3.145 3.900 ( -3.298 3.298 1.009) 4.772 4.048 ( -5.352 5.352 -3.518) 8.346 6.166 ( 7.218 -7.218 4.631) 11.209 11.126 ( -23.699 23.699 -1.029) 33.531 11.672 ( -23.283 23.283 -2.152) 32.997 ======================= Grid point 22 (13/84) ======================= q-point: (-0.30 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 -11.913 -8.753) 14.783 1.242 ( -0.000 -8.020 0.832) 8.063 1.255 ( 0.000 -18.237 -3.062) 18.492 1.908 ( -0.000 -2.460 8.832) 9.168 1.924 ( -0.000 -4.695 1.819) 5.035 2.021 ( 0.000 -22.576 -5.364) 23.204 2.158 ( 0.000 1.425 -1.965) 2.428 2.230 ( 0.000 -3.674 -0.283) 3.685 2.362 ( 0.000 -1.686 0.135) 1.692 2.766 ( 0.000 -10.960 -7.918) 13.521 2.939 ( 0.000 -8.631 0.666) 8.657 3.031 ( -0.000 0.092 0.645) 0.652 3.337 ( -0.000 -5.387 1.022) 5.483 3.412 ( -0.000 4.028 -0.340) 4.042 3.647 ( -0.000 -3.175 2.738) 4.193 3.734 ( -0.000 -0.261 2.633) 2.646 3.982 ( -0.000 -4.064 2.790) 4.929 4.017 ( 0.000 -6.272 -1.028) 6.356 6.118 ( 0.000 10.417 -4.144) 11.212 10.264 ( 0.000 -7.131 -0.360) 7.140 12.508 ( -0.000 -46.059 5.321) 46.365 ======================= Grid point 23 (14/84) ======================= q-point: (-0.30 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 5.433 -11.939 -11.010) 17.125 0.961 ( 6.989 -16.270 -5.793) 18.631 1.199 ( -0.656 1.165 0.593) 1.463 1.597 ( 11.440 -23.970 -6.876) 27.436 1.812 ( -1.102 -2.480 2.952) 4.010 1.942 ( 3.103 -1.153 7.259) 7.979 2.117 ( -2.649 -2.195 -0.847) 3.543 2.232 ( 4.487 0.416 -0.704) 4.561 2.339 ( 0.847 -4.579 2.010) 5.072 2.587 ( 0.824 -4.810 -7.265) 8.752 2.855 ( 8.112 -8.357 1.668) 11.765 3.081 ( 4.678 -1.263 0.787) 4.909 3.209 ( 1.277 -7.514 1.626) 7.794 3.452 ( -2.866 3.361 -0.030) 4.417 3.546 ( 1.785 -7.500 6.897) 10.344 3.738 ( -1.503 1.923 3.289) 4.096 3.840 ( 2.574 -6.486 -5.735) 9.032 4.000 ( -0.340 0.061 4.247) 4.261 6.306 ( -6.155 12.582 -7.105) 15.706 10.468 ( 31.515 -5.147 0.171) 31.933 11.523 ( -0.151 -47.871 3.976) 48.036 ======================= Grid point 26 (15/84) ======================= q-point: (-0.30 -0.03 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 9.454 2.404 -5.930) 11.416 1.492 ( 10.975 2.609 0.617) 11.298 1.609 ( 13.955 1.551 -2.021) 14.185 1.911 ( 1.675 -2.263 3.508) 4.498 1.990 ( 1.178 -1.140 3.490) 3.856 2.147 ( -1.475 2.685 -0.990) 3.219 2.179 ( -2.267 -3.036 -0.370) 3.807 2.275 ( 2.287 -0.870 0.494) 2.496 2.679 ( 18.668 5.413 -3.638) 19.774 2.875 ( 5.660 -5.802 -5.523) 9.808 3.125 ( 3.339 4.462 -0.402) 5.587 3.134 ( 3.156 5.293 -0.249) 6.168 3.302 ( -3.085 -2.628 -0.498) 4.083 3.423 ( 2.906 0.687 1.160) 3.203 3.666 ( 0.484 -1.780 0.608) 1.943 3.730 ( 0.543 -2.295 0.039) 2.358 3.953 ( -3.199 0.729 4.772) 5.791 4.251 ( 9.627 3.340 -1.212) 10.262 5.961 ( -4.512 0.250 -2.366) 5.101 10.672 ( 4.318 26.980 -0.293) 27.325 13.251 ( 30.902 -3.418 3.697) 31.309 ======================= Grid point 27 (16/84) ======================= q-point: (-0.30 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 5.509 3.008 -1.307) 6.412 1.679 ( 2.979 0.804 0.460) 3.119 1.824 ( 6.633 -0.788 -1.626) 6.874 1.900 ( 0.552 -1.413 0.546) 1.612 1.945 ( -2.075 -1.270 1.472) 2.844 2.048 ( -0.620 -6.055 -0.249) 6.092 2.168 ( -1.890 0.950 0.780) 2.255 2.238 ( -1.725 -1.263 -0.177) 2.145 2.825 ( 2.813 -6.670 -2.514) 7.663 3.045 ( 7.281 1.621 -1.172) 7.551 3.111 ( -0.641 -4.017 0.619) 4.115 3.273 ( 0.417 4.733 -0.935) 4.843 3.309 ( 1.563 1.988 1.097) 2.757 3.484 ( 1.246 1.019 -0.756) 1.779 3.598 ( -1.426 -3.243 1.222) 3.747 3.657 ( 0.116 -4.479 -2.251) 5.014 3.929 ( -2.425 2.526 2.773) 4.467 4.504 ( 3.482 8.651 0.029) 9.326 5.959 ( 0.244 3.083 -0.918) 3.226 11.413 ( 1.177 40.227 -0.322) 40.245 13.574 ( 10.178 -5.115 0.786) 11.418 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.70 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -1.309 2.040 2.378) 3.395 1.683 ( -0.769 -0.652 0.187) 1.025 1.829 ( -2.534 -3.144 0.477) 4.066 1.857 ( -1.895 -1.366 -0.378) 2.367 1.868 ( -2.000 -0.284 -2.297) 3.059 1.950 ( 2.597 -5.160 0.693) 5.818 2.074 ( 0.550 -5.948 -0.848) 6.034 2.293 ( 2.397 4.443 -0.407) 5.065 2.717 ( 0.978 -7.994 1.087) 8.127 2.990 ( 1.683 -5.748 -0.100) 5.990 3.123 ( -1.889 0.476 2.962) 3.545 3.339 ( -0.433 2.260 -0.144) 2.306 3.368 ( -0.199 2.924 1.131) 3.142 3.498 ( -1.152 0.650 -1.336) 1.880 3.532 ( -0.458 -1.670 -0.015) 1.732 3.581 ( 0.876 -4.143 -1.651) 4.546 3.947 ( -1.924 3.204 -0.474) 3.767 4.711 ( -2.709 10.657 0.350) 11.002 6.045 ( 0.573 3.541 0.656) 3.647 12.245 ( 0.362 40.373 0.452) 40.378 13.468 ( -10.728 -4.372 -0.117) 11.585 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.70 -0.03 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -2.772 2.772 2.960) 4.913 1.653 ( 0.305 -0.305 0.173) 0.464 1.770 ( -0.216 0.216 -0.219) 0.376 1.785 ( -0.233 0.233 0.687) 0.762 1.866 ( -1.663 1.664 -2.228) 3.240 1.922 ( 2.794 -2.794 1.541) 4.241 2.019 ( 4.836 -4.836 -3.205) 7.553 2.404 ( -0.740 0.740 -1.398) 1.746 2.606 ( 4.836 -4.836 4.054) 7.951 2.947 ( 4.474 -4.474 0.025) 6.327 3.097 ( -2.083 2.083 3.785) 4.796 3.358 ( -1.138 1.138 -0.752) 1.776 3.407 ( -1.958 1.958 1.551) 3.174 3.486 ( 0.809 -0.809 -0.896) 1.453 3.496 ( -1.782 1.782 -0.935) 2.688 3.550 ( 1.704 -1.704 -0.728) 2.517 3.962 ( -2.526 2.527 -1.986) 4.088 4.793 ( -7.921 7.921 0.304) 11.206 6.089 ( -1.630 1.630 1.370) 2.682 12.894 ( -16.355 16.355 1.130) 23.157 13.078 ( -10.662 10.662 0.108) 15.079 ======================= Grid point 33 (19/84) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( -0.000 17.072 0.000) 17.072 0.411 ( -0.000 20.741 0.000) 20.741 0.698 ( -0.000 34.535 0.000) 34.535 1.405 ( 0.000 -11.281 -0.000) 11.281 1.802 ( -0.000 2.105 0.000) 2.105 1.950 ( -0.000 10.465 0.000) 10.465 2.091 ( -0.000 2.107 0.000) 2.107 2.095 ( 0.000 -1.068 -0.000) 1.068 2.289 ( -0.000 1.066 0.000) 1.066 2.476 ( 0.000 -1.070 -0.000) 1.070 2.654 ( -0.000 5.075 0.000) 5.075 3.027 ( -0.000 0.409 0.000) 0.409 3.087 ( -0.000 5.884 0.000) 5.884 3.460 ( -0.000 8.436 0.000) 8.436 3.525 ( 0.000 -1.568 -0.000) 1.568 3.716 ( 0.000 -0.788 -0.000) 0.788 3.870 ( 0.000 -4.016 -0.000) 4.016 4.001 ( -0.000 2.810 0.000) 2.810 6.458 ( 0.000 -7.606 -0.000) 7.606 10.006 ( -0.000 4.072 0.000) 4.072 10.753 ( -0.000 32.875 0.000) 32.875 ======================= Grid point 34 (20/84) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 6.252 15.224 0.000) 16.458 0.894 ( 6.996 17.930 0.000) 19.246 1.212 ( -0.736 -1.972 -0.000) 2.105 1.510 ( 13.782 27.470 0.000) 30.733 1.844 ( -1.011 2.604 0.000) 2.793 2.071 ( -0.376 -0.789 -0.000) 0.874 2.151 ( -0.527 1.817 0.000) 1.892 2.166 ( 7.210 0.841 0.000) 7.259 2.372 ( -2.073 10.011 0.000) 10.224 2.457 ( 1.933 -1.654 -0.000) 2.544 2.875 ( 7.441 7.329 0.000) 10.445 3.093 ( 5.045 0.651 0.000) 5.087 3.233 ( 1.002 6.995 0.000) 7.067 3.451 ( -2.715 -3.427 -0.000) 4.372 3.683 ( -0.697 8.311 0.000) 8.340 3.687 ( -0.856 -1.128 -0.000) 1.416 3.798 ( 1.569 1.982 0.000) 2.528 4.056 ( 0.958 1.689 0.000) 1.942 6.221 ( -4.469 -9.274 -0.000) 10.294 10.470 ( 32.235 4.851 0.000) 32.598 11.569 ( -1.418 47.976 0.000) 47.997 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 6.427 10.820 0.000) 12.585 1.340 ( 5.372 13.531 0.000) 14.559 1.389 ( 7.295 9.650 0.000) 12.097 1.853 ( -1.962 1.405 0.000) 2.413 2.032 ( -2.069 -0.616 -0.000) 2.159 2.105 ( -1.644 0.466 -0.000) 1.708 2.177 ( 4.995 9.294 0.000) 10.551 2.280 ( 6.518 -2.374 0.000) 6.937 2.516 ( -4.294 8.598 0.000) 9.610 2.559 ( 7.715 6.712 0.000) 10.226 3.144 ( 5.773 4.095 0.000) 7.078 3.227 ( 5.709 1.346 0.000) 5.866 3.289 ( -4.816 -4.026 -0.000) 6.278 3.380 ( 1.678 4.736 0.000) 5.024 3.635 ( -5.177 0.012 -0.000) 5.177 3.635 ( -2.082 -1.354 -0.000) 2.484 4.020 ( 1.443 3.431 0.000) 3.722 4.199 ( 9.262 8.053 0.000) 12.273 6.004 ( -2.099 -4.351 -0.000) 4.831 11.324 ( 42.922 3.053 0.000) 43.031 12.448 ( -3.192 42.510 0.000) 42.629 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 6.068 8.696 0.000) 10.604 1.614 ( 0.829 7.686 0.000) 7.731 1.679 ( 4.989 3.627 0.000) 6.168 1.835 ( -2.539 1.633 0.000) 3.019 1.946 ( -4.634 -1.476 -0.000) 4.863 2.002 ( -2.614 -3.693 -0.000) 4.525 2.207 ( -3.939 -3.247 -0.000) 5.104 2.328 ( 5.164 -4.081 -0.000) 6.582 2.544 ( -6.290 6.056 0.000) 8.731 2.948 ( 7.164 9.489 0.000) 11.889 3.054 ( -5.788 -3.987 -0.000) 7.028 3.324 ( 2.682 1.973 0.000) 3.330 3.342 ( 3.119 0.777 0.000) 3.215 3.481 ( 1.848 1.923 0.000) 2.667 3.531 ( -4.566 0.261 -0.000) 4.574 3.553 ( -2.776 -1.554 -0.000) 3.182 4.052 ( 1.193 -0.928 -0.000) 1.511 4.594 ( 11.080 8.123 0.000) 13.739 5.984 ( 2.421 1.246 0.000) 2.723 12.210 ( 40.700 1.138 0.000) 40.715 13.078 ( -4.522 28.252 0.000) 28.612 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 0.963 1.983 0.000) 2.204 1.703 ( -2.221 3.863 0.000) 4.456 1.720 ( 1.749 -2.206 -0.000) 2.815 1.809 ( -4.620 -1.940 -0.000) 5.011 1.823 ( -2.250 2.971 0.000) 3.727 1.882 ( -2.449 -2.534 -0.000) 3.524 2.011 ( -5.742 -4.515 -0.000) 7.304 2.363 ( 4.081 -1.483 0.000) 4.342 2.524 ( -5.427 3.479 0.000) 6.447 2.884 ( -4.462 -1.642 -0.000) 4.755 3.136 ( 0.246 2.334 0.000) 2.347 3.372 ( -0.408 -0.126 -0.000) 0.427 3.381 ( 0.688 0.839 0.000) 1.085 3.494 ( 0.183 -0.884 -0.000) 0.903 3.500 ( -0.410 1.277 0.000) 1.342 3.538 ( 1.305 0.373 0.000) 1.357 4.048 ( 1.136 -1.597 -0.000) 1.960 4.904 ( 8.192 3.008 0.000) 8.727 6.089 ( 3.238 2.077 0.000) 3.847 12.931 ( 28.860 0.674 0.000) 28.868 13.385 ( -3.293 10.350 0.000) 10.861 ======================= Grid point 38 (24/84) ======================= q-point: ( 0.05 0.95 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -0.538 0.538 0.000) 0.761 1.717 ( -1.573 1.573 0.000) 2.225 1.723 ( 1.961 -1.961 -0.000) 2.774 1.732 ( -2.584 2.584 0.000) 3.654 1.835 ( -0.615 0.615 0.000) 0.870 1.857 ( -2.084 2.084 0.000) 2.948 1.888 ( -0.477 0.477 0.000) 0.674 2.402 ( 0.131 -0.131 -0.000) 0.185 2.488 ( -1.965 1.965 0.000) 2.779 2.821 ( -1.691 1.691 0.000) 2.391 3.146 ( -0.883 0.883 0.000) 1.249 3.360 ( -0.617 0.617 0.000) 0.872 3.394 ( -0.499 0.499 0.000) 0.705 3.494 ( 0.873 -0.873 -0.000) 1.234 3.516 ( 0.310 -0.310 -0.000) 0.438 3.555 ( 0.745 -0.745 -0.000) 1.054 4.042 ( 1.297 -1.297 -0.000) 1.834 5.017 ( 2.957 -2.957 -0.000) 4.182 6.148 ( 0.652 -0.652 -0.000) 0.923 13.344 ( 5.497 -5.497 -0.000) 7.775 13.344 ( 3.072 -3.072 -0.000) 4.345 ======================= Grid point 45 (25/84) ======================= q-point: ( 0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -0.000 6.223 2.163) 6.589 1.661 ( -0.000 6.308 -0.506) 6.328 1.815 ( -0.000 6.779 0.491) 6.797 1.944 ( 0.000 0.308 -2.036) 2.059 1.995 ( 0.000 -5.642 0.315) 5.651 2.063 ( 0.000 1.139 -0.459) 1.228 2.195 ( 0.000 -0.697 -0.019) 0.697 2.306 ( -0.000 0.033 0.043) 0.054 3.001 ( -0.000 14.678 1.534) 14.758 3.013 ( 0.000 -0.427 -0.170) 0.459 3.098 ( -0.000 3.246 4.173) 5.287 3.175 ( -0.000 2.378 -0.155) 2.383 3.271 ( -0.000 -1.630 0.458) 1.693 3.455 ( 0.000 1.319 -0.375) 1.371 3.656 ( 0.000 -4.534 -2.921) 5.394 3.755 ( -0.000 0.055 1.690) 1.691 3.876 ( 0.000 -1.894 -1.922) 2.698 4.372 ( -0.000 4.256 0.021) 4.256 5.894 ( -0.000 -1.077 0.977) 1.454 10.467 ( -0.000 2.012 0.039) 2.012 13.695 ( 0.000 9.463 -1.743) 9.622 ======================= Grid point 46 (26/84) ======================= q-point: (-0.61 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 2.019 -0.455 -3.098) 3.726 1.661 ( 0.576 -5.716 -0.274) 5.752 1.840 ( 1.076 -5.177 -0.578) 5.319 1.887 ( -0.650 -4.040 2.309) 4.699 1.950 ( -2.992 1.122 0.997) 3.348 2.111 ( 3.620 1.631 -0.318) 3.983 2.164 ( -3.314 0.768 -0.473) 3.434 2.279 ( -2.698 -0.094 0.317) 2.718 2.954 ( -3.891 -0.838 0.282) 3.990 3.072 ( 1.151 -6.489 -3.473) 7.449 3.161 ( -1.671 0.441 0.182) 1.738 3.187 ( 3.084 -0.881 1.110) 3.394 3.300 ( 1.442 0.601 -2.225) 2.719 3.462 ( 1.197 -2.549 0.542) 2.868 3.604 ( -0.182 1.442 1.201) 1.885 3.735 ( -2.503 0.713 2.067) 3.324 3.854 ( 0.709 -1.609 0.126) 1.763 4.406 ( 2.461 -2.598 -1.299) 3.807 5.930 ( 1.665 2.531 -0.688) 3.107 10.737 ( 25.977 -1.466 -0.129) 26.019 13.627 ( -2.658 -12.972 1.458) 13.321 ======================= Grid point 47 (27/84) ======================= q-point: (-0.61 -0.06 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 2.107 -5.720 -6.942) 9.239 1.579 ( 5.704 -6.776 -0.832) 8.896 1.697 ( 1.529 -10.196 -2.670) 10.650 1.804 ( -0.675 -3.324 3.691) 5.013 1.865 ( -2.220 -2.394 4.573) 5.619 2.090 ( -4.834 0.579 -0.863) 4.944 2.193 ( -2.996 0.608 0.924) 3.193 2.270 ( 3.860 2.653 0.703) 4.737 2.827 ( -1.723 -5.276 -3.087) 6.351 2.935 ( 2.673 -8.843 -5.061) 10.534 3.146 ( -2.786 2.693 0.125) 3.877 3.236 ( 5.045 -2.156 1.651) 5.730 3.304 ( 1.181 -1.944 -2.858) 3.652 3.423 ( 1.452 -3.980 1.134) 4.385 3.595 ( -3.111 0.827 0.330) 3.236 3.696 ( -4.018 1.500 -0.016) 4.289 3.844 ( 2.108 -2.510 5.214) 6.158 4.408 ( 8.524 -7.636 -1.584) 11.553 6.023 ( 1.008 3.172 -1.992) 3.879 11.392 ( 41.959 -2.369 -0.598) 42.030 13.119 ( -2.709 -31.261 1.979) 31.441 ======================= Grid point 48 (28/84) ======================= q-point: (-0.61 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 4.652 -4.653 -7.788) 10.195 1.574 ( 5.256 -5.256 -4.050) 8.464 1.595 ( 8.472 -8.472 -1.388) 12.062 1.742 ( 0.191 -0.191 2.990) 3.003 1.822 ( 1.205 -1.205 7.279) 7.476 2.038 ( -2.475 2.475 -1.276) 3.725 2.161 ( -1.500 1.500 2.167) 3.033 2.357 ( 1.560 -1.560 1.094) 2.462 2.740 ( 2.052 -2.052 -5.044) 5.820 2.870 ( 6.225 -6.225 -5.199) 10.224 3.147 ( -4.767 4.767 0.128) 6.743 3.279 ( 2.486 -2.486 0.233) 3.523 3.296 ( 3.569 -3.569 -1.179) 5.183 3.382 ( 3.893 -3.893 1.770) 5.783 3.561 ( -2.118 2.118 -0.444) 3.028 3.662 ( -3.148 3.148 -1.242) 4.622 3.837 ( 3.522 -3.522 6.884) 8.497 4.424 ( 10.103 -10.103 -1.213) 14.339 6.068 ( -1.410 1.410 -2.480) 3.182 12.080 ( 23.824 -23.824 -0.242) 33.693 12.491 ( 18.816 -18.816 0.638) 26.618 ======================= Grid point 53 (29/84) ======================= q-point: ( 0.39 -0.06 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -9.248 5.452 7.265) 12.963 1.374 ( -11.382 6.259 2.555) 13.238 1.405 ( -11.072 6.710 1.803) 13.072 1.822 ( -1.574 -1.763 -2.653) 3.553 1.973 ( -0.139 0.708 -7.671) 7.705 2.072 ( -0.486 -4.061 0.560) 4.128 2.166 ( -7.558 3.818 0.985) 8.525 2.309 ( 0.918 4.790 0.402) 4.893 2.538 ( -10.757 7.010 1.059) 12.883 2.674 ( -3.983 -1.759 9.705) 10.637 3.144 ( -4.031 5.890 0.081) 7.138 3.219 ( -1.814 5.547 -0.897) 5.905 3.288 ( 3.318 -4.607 -0.037) 5.678 3.363 ( -4.729 1.675 -1.384) 5.205 3.615 ( -0.347 -2.294 -1.101) 2.568 3.664 ( 0.894 -3.289 1.796) 3.852 3.960 ( -2.088 0.349 -5.482) 5.876 4.199 ( -9.310 9.686 0.448) 13.442 6.042 ( 4.954 -2.435 3.188) 6.374 11.324 ( -3.668 42.858 0.007) 43.015 12.422 ( -42.414 -1.911 -2.279) 42.518 ======================= Grid point 56 (30/84) ======================= q-point: (-0.26 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.000 -13.435 -11.567) 17.729 0.885 ( 0.000 -18.691 -5.381) 19.450 1.216 ( -0.000 4.295 0.457) 4.319 1.478 ( 0.000 -26.548 -9.706) 28.267 1.836 ( -0.000 -3.972 2.298) 4.589 1.895 ( -0.000 -1.113 8.007) 8.084 2.156 ( 0.000 -3.506 -0.512) 3.543 2.171 ( 0.000 -0.408 -1.664) 1.713 2.333 ( -0.000 -2.840 2.084) 3.522 2.585 ( 0.000 -6.161 -6.504) 8.958 2.758 ( -0.000 -9.110 2.443) 9.432 3.028 ( -0.000 -0.297 0.661) 0.725 3.196 ( -0.000 -8.958 1.839) 9.145 3.483 ( 0.000 3.038 -0.327) 3.055 3.529 ( -0.000 -9.012 7.917) 11.996 3.746 ( -0.000 0.380 3.939) 3.957 3.815 ( 0.000 -5.495 -3.108) 6.313 4.016 ( -0.000 1.467 1.461) 2.070 6.374 ( 0.000 15.631 -8.696) 17.887 10.124 ( 0.000 -6.631 -0.618) 6.659 11.537 ( -0.000 -49.432 5.269) 49.712 ======================= Grid point 57 (31/84) ======================= q-point: (-0.26 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 12.017 -12.017 -8.518) 19.009 0.676 ( 7.990 -7.990 -15.166) 18.913 1.098 ( 16.870 -16.870 -9.538) 25.693 1.383 ( -8.893 8.893 -6.413) 14.118 1.775 ( 0.976 -0.976 2.784) 3.107 1.902 ( 3.264 -3.264 7.502) 8.808 2.093 ( 0.146 -0.146 -1.041) 1.061 2.207 ( 3.683 -3.683 -0.891) 5.284 2.276 ( 0.057 -0.057 0.399) 0.407 2.531 ( 1.470 -1.470 -2.473) 3.230 2.695 ( 7.320 -7.320 3.508) 10.931 3.014 ( 4.873 -4.873 4.251) 8.097 3.095 ( 3.496 -3.496 1.197) 5.087 3.385 ( 7.222 -7.222 8.145) 13.063 3.507 ( -2.040 2.040 -0.099) 2.887 3.716 ( 4.980 -4.980 0.991) 7.112 3.799 ( -1.883 1.883 4.010) 4.813 4.042 ( -4.490 4.490 -2.984) 7.016 6.582 ( -14.661 14.661 -14.744) 25.442 10.308 ( 15.904 -15.904 0.201) 22.492 10.756 ( 21.467 -21.467 5.236) 30.807 ======================= Grid point 60 (32/84) ======================= q-point: (-0.26 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 8.911 3.996 -4.637) 10.811 1.568 ( 7.959 4.622 -0.031) 9.203 1.638 ( 11.343 1.407 -2.652) 11.734 1.864 ( 2.395 -2.359 2.026) 3.924 1.969 ( -0.500 -1.105 4.768) 4.920 2.069 ( -0.857 -5.448 -0.912) 5.590 2.213 ( -1.409 0.313 0.860) 1.680 2.277 ( -2.007 2.336 -0.316) 3.096 2.746 ( 5.585 -5.508 -5.104) 9.358 2.820 ( 13.020 6.444 -3.532) 14.951 3.152 ( -2.497 -2.838 0.312) 3.793 3.253 ( 1.500 5.408 -0.219) 5.616 3.273 ( 1.674 1.639 -0.231) 2.355 3.443 ( 3.014 1.313 0.723) 3.366 3.615 ( -0.320 -3.380 0.852) 3.501 3.656 ( 0.006 -4.768 -2.118) 5.218 3.969 ( -1.107 1.182 5.121) 5.371 4.383 ( 8.321 9.508 -0.604) 12.650 5.974 ( -1.952 1.151 -2.232) 3.181 11.378 ( 2.236 41.590 -0.599) 41.655 13.165 ( 30.333 -4.908 1.979) 30.791 ======================= Grid point 61 (33/84) ======================= q-point: (-0.26 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 4.259 3.087 -0.414) 5.276 1.689 ( 0.619 -0.062 0.787) 1.003 1.791 ( 4.913 -2.495 -2.256) 5.954 1.866 ( 1.333 -2.137 0.319) 2.539 1.920 ( -1.483 -1.312 0.615) 2.074 1.926 ( -1.548 -5.801 -0.141) 6.006 2.104 ( -3.083 -5.379 1.807) 6.457 2.288 ( -2.113 4.415 -0.943) 4.984 2.679 ( 2.860 -7.837 -2.067) 8.595 2.989 ( -1.525 -5.588 -0.215) 5.797 3.097 ( 4.287 0.952 0.718) 4.450 3.339 ( 0.302 2.316 -0.035) 2.336 3.364 ( 0.529 3.041 0.374) 3.109 3.505 ( 0.576 1.177 -0.446) 1.384 3.538 ( 0.005 -2.463 0.339) 2.486 3.567 ( 0.385 -4.107 -2.387) 4.766 3.982 ( -1.570 2.612 2.391) 3.873 4.707 ( 3.060 10.858 0.046) 11.281 6.028 ( 1.083 3.684 -0.815) 3.925 12.235 ( 0.596 40.299 -0.460) 40.306 13.471 ( 10.451 -4.979 0.126) 11.577 ======================= Grid point 62 (34/84) ======================= q-point: ( 0.74 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -0.225 -0.912 -0.269) 0.977 1.662 ( -1.710 1.076 1.282) 2.393 1.760 ( 1.139 -3.109 0.563) 3.359 1.796 ( -0.821 -3.738 -0.245) 3.835 1.871 ( 1.617 -0.413 0.700) 1.810 1.887 ( 0.525 -1.122 -1.075) 1.640 1.955 ( 0.688 -5.681 -1.275) 5.862 2.378 ( 1.871 3.692 -0.651) 4.190 2.561 ( 0.815 -7.005 1.422) 7.194 2.885 ( 1.679 -4.531 -0.003) 4.832 3.113 ( 0.196 -1.181 2.949) 3.183 3.374 ( -0.615 1.233 -1.117) 1.774 3.418 ( 0.517 2.096 1.161) 2.451 3.490 ( -0.600 -2.477 -1.776) 3.107 3.522 ( -0.628 0.873 -0.733) 1.301 3.536 ( 0.023 0.288 0.016) 0.289 4.002 ( -1.555 2.237 -0.157) 2.729 4.903 ( -2.885 8.132 0.129) 8.630 6.109 ( -0.234 2.742 0.489) 2.795 12.946 ( 0.785 28.741 0.429) 28.755 13.391 ( -9.866 -3.265 0.177) 10.394 ======================= Grid point 67 (35/84) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.000 17.588 0.000) 17.588 0.822 ( -0.000 20.557 0.000) 20.557 1.227 ( 0.000 -5.143 -0.000) 5.143 1.362 ( -0.000 32.166 0.000) 32.166 1.861 ( -0.000 3.752 0.000) 3.752 2.074 ( 0.000 -0.818 -0.000) 0.818 2.083 ( -0.000 2.174 0.000) 2.174 2.150 ( -0.000 3.632 0.000) 3.632 2.396 ( -0.000 10.366 0.000) 10.366 2.441 ( 0.000 -2.595 -0.000) 2.595 2.787 ( -0.000 7.862 0.000) 7.862 3.035 ( -0.000 0.373 0.000) 0.373 3.224 ( -0.000 7.219 0.000) 7.219 3.479 ( 0.000 -3.028 -0.000) 3.028 3.682 ( -0.000 12.903 0.000) 12.903 3.696 ( 0.000 -1.050 -0.000) 1.050 3.797 ( 0.000 -2.518 -0.000) 2.518 4.050 ( -0.000 1.837 0.000) 1.837 6.268 ( 0.000 -10.593 -0.000) 10.593 10.116 ( -0.000 6.782 0.000) 6.782 11.599 ( -0.000 48.993 0.000) 48.993 ======================= Grid point 68 (36/84) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 3.276 12.415 0.000) 12.840 1.254 ( 3.210 17.878 0.000) 18.164 1.284 ( 3.226 9.028 0.000) 9.588 1.902 ( -2.850 2.972 0.000) 4.117 2.014 ( 4.746 16.737 0.000) 17.397 2.074 ( 0.493 6.049 0.000) 6.069 2.154 ( 5.831 -1.269 0.000) 5.968 2.186 ( -3.397 1.047 -0.000) 3.555 2.432 ( 4.985 0.800 0.000) 5.048 2.598 ( -3.816 11.494 0.000) 12.111 3.016 ( 6.043 6.629 0.000) 8.970 3.105 ( 5.767 0.635 0.000) 5.802 3.358 ( 0.608 5.291 0.000) 5.325 3.375 ( -3.272 -4.144 -0.000) 5.280 3.669 ( -1.195 -0.620 -0.000) 1.346 3.728 ( -3.453 0.356 -0.000) 3.471 3.992 ( 1.957 11.986 0.000) 12.145 4.070 ( 2.709 0.079 0.000) 2.710 6.047 ( -1.927 -7.620 -0.000) 7.860 10.570 ( 29.570 5.249 0.000) 30.032 12.528 ( -3.783 45.662 0.000) 45.818 ======================= Grid point 69 (37/84) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 4.950 10.653 0.000) 11.747 1.575 ( 4.891 8.082 0.000) 9.447 1.601 ( 0.663 12.216 0.000) 12.234 1.886 ( -2.738 1.662 0.000) 3.203 2.026 ( -2.098 -0.553 -0.000) 2.170 2.064 ( -4.958 -2.980 -0.000) 5.785 2.227 ( 5.056 -2.828 -0.000) 5.793 2.262 ( -1.685 -0.002 -0.000) 1.685 2.672 ( -6.468 7.055 0.000) 9.571 2.792 ( 8.157 14.372 0.000) 16.525 3.156 ( -3.117 -2.555 -0.000) 4.030 3.250 ( 5.865 0.969 0.000) 5.945 3.269 ( 1.788 2.181 0.000) 2.820 3.451 ( 1.114 2.332 0.000) 2.585 3.614 ( -3.142 -0.688 -0.000) 3.217 3.642 ( -5.928 0.343 -0.000) 5.938 4.026 ( 1.145 -2.027 -0.000) 2.329 4.378 ( 9.743 8.591 0.000) 12.990 5.947 ( 1.253 -1.329 -0.000) 1.827 11.371 ( 41.405 2.169 0.000) 41.462 13.188 ( -6.003 29.871 0.000) 30.468 ======================= Grid point 70 (38/84) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 3.587 5.928 0.000) 6.929 1.705 ( 0.631 -0.299 -0.000) 0.698 1.758 ( -2.852 6.376 0.000) 6.985 1.869 ( -2.153 1.089 0.000) 2.413 1.903 ( -3.897 -3.640 -0.000) 5.333 1.944 ( -4.319 -1.081 -0.000) 4.453 2.130 ( -5.829 -4.107 -0.000) 7.130 2.270 ( 4.819 -1.284 0.000) 4.987 2.654 ( -7.074 4.693 0.000) 8.489 2.986 ( -5.347 -1.456 -0.000) 5.542 3.115 ( 1.781 5.739 0.000) 6.009 3.349 ( 2.987 0.018 0.000) 2.987 3.359 ( 1.338 1.791 0.000) 2.236 3.491 ( 0.894 -0.992 -0.000) 1.335 3.537 ( -2.328 0.065 -0.000) 2.329 3.542 ( -3.747 0.431 -0.000) 3.771 4.013 ( 2.271 -2.834 -0.000) 3.631 4.709 ( 10.826 3.220 0.000) 11.294 6.018 ( 3.783 1.917 0.000) 4.241 12.229 ( 40.258 1.075 0.000) 40.272 13.472 ( -5.279 10.313 0.000) 11.585 ======================= Grid point 71 (39/84) ======================= q-point: (-0.91 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -2.171 -0.440 -0.000) 2.215 1.688 ( 1.580 -1.189 -0.000) 1.977 1.763 ( -2.632 0.823 -0.000) 2.757 1.794 ( -3.348 -0.010 -0.000) 3.348 1.867 ( -2.643 2.414 0.000) 3.579 1.874 ( 0.283 1.226 0.000) 1.258 1.946 ( -5.168 -1.705 -0.000) 5.442 2.367 ( 3.348 1.610 0.000) 3.715 2.577 ( -6.746 2.267 -0.000) 7.117 2.885 ( -4.508 1.703 -0.000) 4.819 3.166 ( -0.878 0.668 0.000) 1.104 3.373 ( -0.208 0.206 0.000) 0.293 3.403 ( -0.170 1.515 0.000) 1.524 3.470 ( 1.245 -1.647 -0.000) 2.065 3.510 ( -0.194 -0.527 -0.000) 0.562 3.536 ( 0.805 -0.403 -0.000) 0.900 4.005 ( 2.420 -2.600 -0.000) 3.552 4.905 ( 8.035 -2.817 0.000) 8.514 6.115 ( 2.602 0.375 0.000) 2.629 12.951 ( 28.678 1.267 0.000) 28.706 13.393 ( -3.233 -9.702 -0.000) 10.226 ======================= Grid point 80 (40/84) ======================= q-point: (-0.56 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 0.000 -0.628 -2.854) 2.922 1.656 ( 0.000 -6.492 -0.295) 6.499 1.826 ( 0.000 -5.590 -0.498) 5.612 1.894 ( -0.000 -4.265 2.358) 4.873 2.001 ( -0.000 5.343 -0.106) 5.344 2.052 ( -0.000 -2.178 0.444) 2.223 2.198 ( 0.000 0.692 -0.270) 0.743 2.307 ( 0.000 0.045 -0.026) 0.052 3.009 ( -0.000 0.061 0.150) 0.161 3.043 ( 0.000 -8.273 -2.121) 8.541 3.163 ( 0.000 -0.581 -1.278) 1.404 3.172 ( 0.000 -2.337 0.168) 2.343 3.281 ( 0.000 2.185 -0.445) 2.230 3.449 ( 0.000 -2.565 -0.023) 2.565 3.601 ( -0.000 2.047 1.884) 2.782 3.761 ( -0.000 0.350 1.840) 1.873 3.849 ( 0.000 -1.555 -0.198) 1.568 4.389 ( 0.000 -2.543 -1.442) 2.924 5.913 ( 0.000 2.952 -0.683) 3.030 10.468 ( 0.000 -1.911 -0.040) 1.912 13.654 ( -0.000 -13.374 1.742) 13.487 ======================= Grid point 81 (41/84) ======================= q-point: (-0.56 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 3.162 -6.369 -4.885) 8.627 1.490 ( 1.808 -10.174 -3.008) 10.763 1.655 ( 2.294 -12.358 -2.082) 12.740 1.813 ( -0.250 -3.646 5.337) 6.469 1.927 ( -3.759 -3.289 2.475) 5.575 2.161 ( 1.218 1.403 -0.507) 1.926 2.181 ( -0.165 1.972 0.202) 1.989 2.265 ( -2.248 -1.702 0.395) 2.847 2.790 ( 2.830 -15.977 -6.457) 17.463 2.957 ( -3.054 -3.757 -1.436) 5.050 3.121 ( 4.143 -3.794 1.268) 5.759 3.143 ( 4.121 -3.857 -0.349) 5.655 3.319 ( -1.879 2.153 -0.999) 3.028 3.404 ( 0.450 -2.879 -0.110) 2.916 3.641 ( -1.369 0.721 0.774) 1.730 3.743 ( -0.847 -1.456 -0.350) 1.721 3.825 ( 0.202 -0.247 6.434) 6.442 4.297 ( 2.524 -8.000 -2.715) 8.817 6.012 ( 0.145 5.949 -2.068) 6.300 10.679 ( 27.277 -4.249 -0.293) 27.607 13.166 ( -1.806 -32.688 3.710) 32.947 ======================= Grid point 82 (42/84) ======================= q-point: (-0.56 -0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 5.051 -7.418 -7.767) 11.869 1.418 ( 7.598 -8.608 -3.043) 11.878 1.478 ( 4.885 -11.326 -4.237) 13.042 1.751 ( -0.158 -1.852 4.346) 4.727 1.805 ( -0.187 -3.684 7.209) 8.098 2.095 ( -3.035 0.068 -0.972) 3.188 2.176 ( -0.323 -2.562 0.253) 2.594 2.303 ( 3.507 0.499 0.565) 3.587 2.607 ( 8.527 -13.383 -5.627) 16.837 2.827 ( 0.465 -4.602 -2.418) 5.219 3.153 ( 5.602 -3.815 -0.834) 6.829 3.198 ( 5.497 -0.967 0.571) 5.610 3.293 ( -4.050 1.414 -0.880) 4.379 3.335 ( 0.462 -4.150 0.938) 4.280 3.596 ( -0.972 -1.368 0.162) 1.687 3.694 ( 0.852 -2.513 -0.493) 2.699 3.812 ( -2.115 0.755 7.670) 7.992 4.230 ( 8.693 -9.723 -2.182) 13.224 6.113 ( -3.047 6.124 -2.927) 7.440 11.324 ( 42.731 -4.897 -0.008) 43.010 12.369 ( 0.655 -42.211 2.277) 42.277 ======================= Grid point 88 (43/84) ======================= q-point: ( 0.44 -0.11 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -7.213 7.213 5.369) 11.528 1.497 ( -6.498 6.498 2.891) 9.633 1.566 ( -8.334 8.334 1.185) 11.845 1.799 ( 0.422 -0.422 -2.265) 2.343 1.974 ( 0.891 -0.891 -6.855) 6.970 2.005 ( 2.412 -2.412 1.674) 3.800 2.206 ( 0.096 -0.096 -1.900) 1.905 2.381 ( -1.793 1.793 -1.010) 2.729 2.590 ( 0.860 -0.860 9.535) 9.612 2.761 ( -9.766 9.766 2.772) 14.087 3.150 ( 4.905 -4.905 -0.128) 6.939 3.278 ( -3.361 3.361 0.587) 4.790 3.305 ( -2.927 2.927 -1.100) 4.283 3.415 ( -3.256 3.256 -1.180) 4.754 3.556 ( 2.720 -2.720 0.428) 3.870 3.611 ( 2.073 -2.073 2.050) 3.577 3.984 ( -1.482 1.482 -5.767) 6.136 4.406 ( -10.534 10.534 0.413) 14.903 6.008 ( 0.844 -0.844 2.689) 2.942 12.074 ( -22.899 22.899 0.241) 32.386 12.505 ( -17.990 17.990 -0.641) 25.449 ======================= Grid point 91 (44/84) ======================= q-point: (-0.21 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 -15.732 -9.682) 18.473 0.579 ( 0.000 -12.310 -14.857) 19.294 0.908 ( 0.000 -22.132 -18.641) 28.936 1.537 ( 0.000 23.302 -8.355) 24.754 1.773 ( -0.000 -2.213 2.588) 3.406 1.853 ( -0.000 -2.809 5.715) 6.368 2.099 ( 0.000 -2.054 -0.663) 2.158 2.146 ( 0.000 -1.000 -1.387) 1.709 2.284 ( -0.000 -0.946 0.388) 1.023 2.521 ( 0.000 -1.103 -1.354) 1.746 2.602 ( -0.000 -6.037 4.388) 7.463 2.991 ( -0.000 -11.232 8.283) 13.956 3.021 ( -0.000 -0.323 0.582) 0.665 3.306 ( -0.000 -14.437 8.847) 16.933 3.530 ( 0.000 1.584 -0.353) 1.623 3.648 ( -0.000 -7.708 1.967) 7.955 3.821 ( -0.000 2.028 6.268) 6.588 4.117 ( 0.000 10.185 -6.131) 11.887 6.784 ( 0.000 29.607 -21.211) 36.420 10.015 ( 0.000 -3.973 -0.842) 4.061 10.635 ( -0.000 -40.365 8.222) 41.194 ======================= Grid point 95 (45/84) ======================= q-point: (-0.21 -0.12 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 7.188 5.048 -2.943) 9.263 1.627 ( 5.886 1.038 -1.144) 6.085 1.696 ( 4.498 4.327 -1.547) 6.430 1.818 ( 2.518 -2.241 1.288) 3.609 1.944 ( -1.582 -1.583 3.546) 4.194 1.968 ( -1.832 -4.442 -0.620) 4.845 2.170 ( -3.057 -3.722 2.442) 5.400 2.356 ( -3.666 4.650 -0.768) 5.971 2.613 ( 3.125 -7.149 -5.951) 9.812 2.957 ( 8.795 6.286 -1.459) 10.908 3.053 ( -4.095 -5.768 0.054) 7.074 3.325 ( 1.309 3.145 -0.391) 3.429 3.346 ( 1.379 3.258 0.476) 3.569 3.475 ( 2.421 1.847 0.549) 3.094 3.530 ( 0.082 -4.457 -0.232) 4.464 3.578 ( -1.261 -2.826 -2.039) 3.707 4.000 ( -0.068 1.710 4.451) 4.769 4.595 ( 8.001 10.963 -0.210) 13.574 6.008 ( 0.701 2.218 -2.008) 3.073 12.220 ( 1.214 40.818 -0.860) 40.845 13.074 ( 28.362 -3.807 0.337) 28.619 ======================= Grid point 96 (46/84) ======================= q-point: (-0.21 -0.12 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 1.910 1.602 -0.149) 2.497 1.676 ( 0.893 -0.941 1.430) 1.931 1.741 ( -0.330 -1.562 -1.142) 1.963 1.804 ( 0.960 -4.009 0.490) 4.151 1.842 ( -0.380 -2.445 -1.636) 2.966 1.895 ( -1.147 -1.143 -0.477) 1.688 1.991 ( -3.725 -5.587 1.680) 6.922 2.378 ( -2.194 4.148 -0.797) 4.760 2.532 ( 2.459 -6.472 -0.909) 6.983 2.884 ( -1.649 -4.508 -0.030) 4.800 3.099 ( 1.231 -0.638 1.674) 2.173 3.384 ( -0.292 1.853 -1.262) 2.261 3.404 ( 0.745 1.124 0.380) 1.401 3.488 ( 1.016 -2.483 -1.275) 2.971 3.525 ( -0.153 0.390 -0.994) 1.079 3.534 ( 0.479 1.142 0.345) 1.286 4.025 ( -0.680 1.532 1.706) 2.391 4.902 ( 2.977 8.209 0.058) 8.732 6.097 ( 1.459 3.059 -0.593) 3.441 12.936 ( 0.186 28.831 -0.454) 28.836 13.387 ( 10.189 -3.295 -0.150) 10.710 ======================= Grid point 97 (47/84) ======================= q-point: ( 0.79 -0.12 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 0.383 -0.383 -1.104) 1.230 1.676 ( 0.525 -0.525 2.245) 2.365 1.717 ( 1.624 -1.624 -0.077) 2.298 1.755 ( -0.763 0.763 -0.585) 1.227 1.855 ( 3.246 -3.246 -1.870) 4.957 1.863 ( 0.506 -0.506 2.247) 2.358 1.880 ( 0.380 -0.380 -1.204) 1.318 2.419 ( -0.136 0.136 -1.480) 1.492 2.470 ( 1.638 -1.638 1.689) 2.867 2.821 ( 1.689 -1.689 0.000) 2.389 3.090 ( 0.833 -0.833 2.786) 3.025 3.392 ( -0.836 0.836 -1.948) 2.279 3.438 ( 1.498 -1.498 -2.552) 3.317 3.455 ( -0.532 0.532 2.412) 2.527 3.539 ( -0.530 0.530 -1.040) 1.282 3.552 ( -0.678 0.678 0.331) 1.015 4.034 ( -0.977 0.977 0.367) 1.430 5.016 ( -2.978 2.978 0.057) 4.212 6.146 ( -0.875 0.875 0.165) 1.249 13.336 ( -5.652 5.652 0.666) 8.020 13.348 ( -3.226 3.226 -0.380) 4.578 ======================= Grid point 102 (48/84) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.000 12.994 0.000) 12.994 1.220 ( -0.000 19.310 0.000) 19.310 1.254 ( -0.000 8.219 0.000) 8.219 1.944 ( -0.000 4.381 0.000) 4.381 1.957 ( -0.000 25.171 0.000) 25.171 2.073 ( -0.000 2.410 0.000) 2.410 2.080 ( 0.000 -1.562 -0.000) 1.562 2.226 ( -0.000 3.798 0.000) 3.798 2.379 ( 0.000 -2.795 -0.000) 2.795 2.644 ( -0.000 13.169 0.000) 13.169 2.947 ( -0.000 7.864 0.000) 7.864 3.038 ( 0.000 -0.152 -0.000) 0.152 3.352 ( -0.000 5.390 0.000) 5.390 3.408 ( 0.000 -4.060 -0.000) 4.060 3.681 ( 0.000 -0.339 -0.000) 0.339 3.761 ( 0.000 -0.137 -0.000) 0.137 3.963 ( -0.000 13.415 0.000) 13.415 4.060 ( 0.000 -0.992 -0.000) 0.992 6.068 ( 0.000 -8.918 -0.000) 8.918 10.260 ( -0.000 7.273 0.000) 7.273 12.570 ( -0.000 46.014 0.000) 46.014 ======================= Grid point 103 (49/84) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 2.962 11.407 0.000) 11.785 1.501 ( 2.418 10.974 0.000) 11.237 1.584 ( 0.957 14.777 0.000) 14.808 1.947 ( -3.533 1.138 -0.000) 3.712 2.047 ( -0.491 -1.081 -0.000) 1.188 2.126 ( 5.094 -1.333 0.000) 5.265 2.173 ( -5.154 -1.880 -0.000) 5.486 2.282 ( -0.510 2.580 0.000) 2.630 2.642 ( 6.388 19.144 0.000) 20.182 2.798 ( -6.129 8.130 0.000) 10.181 3.122 ( 6.617 1.125 0.000) 6.712 3.130 ( 3.513 4.607 0.000) 5.793 3.297 ( -2.658 -3.269 -0.000) 4.213 3.436 ( 0.456 2.513 0.000) 2.554 3.667 ( -1.966 0.466 -0.000) 2.020 3.738 ( -3.214 0.161 -0.000) 3.218 4.005 ( 1.170 -4.298 -0.000) 4.454 4.242 ( 3.539 10.335 0.000) 10.924 5.932 ( 0.322 -3.779 -0.000) 3.793 10.669 ( 26.832 4.353 0.000) 27.183 13.294 ( -4.218 30.014 0.000) 30.309 ======================= Grid point 104 (50/84) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 3.550 7.867 0.000) 8.631 1.688 ( 0.944 2.952 0.000) 3.099 1.802 ( -1.375 7.332 0.000) 7.460 1.905 ( -1.613 -0.057 -0.000) 1.614 1.954 ( -1.835 -5.492 -0.000) 5.790 2.052 ( -5.815 0.898 -0.000) 5.884 2.182 ( 4.008 -1.152 0.000) 4.170 2.230 ( -4.067 -2.568 -0.000) 4.810 2.790 ( -6.507 4.704 0.000) 8.029 3.037 ( 1.691 7.935 0.000) 8.113 3.118 ( -3.578 0.355 -0.000) 3.595 3.262 ( 5.360 0.156 0.000) 5.363 3.325 ( 2.210 3.243 0.000) 3.924 3.471 ( 0.808 -0.216 0.000) 0.836 3.608 ( -4.141 0.054 -0.000) 4.141 3.631 ( -4.537 -1.801 -0.000) 4.881 3.963 ( 2.622 -3.841 -0.000) 4.651 4.507 ( 8.578 3.909 0.000) 9.426 5.947 ( 3.130 1.157 0.000) 3.337 11.409 ( 40.115 1.514 0.000) 40.144 13.583 ( -5.547 9.301 0.000) 10.829 ======================= Grid point 105 (51/84) ======================= q-point: (-0.86 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 1.360 0.683 0.000) 1.522 1.688 ( -1.091 -0.626 -0.000) 1.258 1.804 ( -1.671 -2.970 -0.000) 3.408 1.850 ( -1.677 -1.495 -0.000) 2.246 1.862 ( 0.380 -2.140 -0.000) 2.174 1.954 ( -6.080 2.504 -0.000) 6.575 2.067 ( -6.419 -1.436 -0.000) 6.578 2.285 ( 4.540 2.533 0.000) 5.199 2.726 ( -7.541 2.728 -0.000) 8.020 2.989 ( -5.616 1.739 -0.000) 5.879 3.168 ( 0.877 -0.869 -0.000) 1.234 3.341 ( 3.510 -0.857 0.000) 3.613 3.400 ( 0.231 2.362 0.000) 2.373 3.455 ( 0.449 -2.434 -0.000) 2.475 3.538 ( -2.534 -0.803 -0.000) 2.659 3.545 ( -2.223 0.716 -0.000) 2.336 3.948 ( 3.214 -3.571 -0.000) 4.804 4.716 ( 10.416 -2.499 0.000) 10.711 6.052 ( 3.498 1.400 0.000) 3.768 12.250 ( 40.407 0.842 0.000) 40.416 13.467 ( -4.066 -10.867 -0.000) 11.602 ======================= Grid point 107 (52/84) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -1.042 1.042 0.000) 1.474 1.665 ( 1.092 -1.092 -0.000) 1.545 1.768 ( 0.508 -0.508 -0.000) 0.719 1.772 ( 0.933 -0.933 -0.000) 1.320 1.855 ( 3.038 -3.038 -0.000) 4.296 1.940 ( -2.518 2.518 0.000) 3.560 1.975 ( -5.380 5.380 0.000) 7.609 2.387 ( 0.689 -0.689 -0.000) 0.974 2.648 ( -5.477 5.477 0.000) 7.745 2.948 ( -4.474 4.474 0.000) 6.327 3.154 ( 2.059 -2.059 -0.000) 2.912 3.369 ( 1.029 -1.029 -0.000) 1.455 3.429 ( 2.322 -2.322 -0.000) 3.284 3.447 ( -2.772 2.772 0.000) 3.920 3.481 ( 1.718 -1.718 -0.000) 2.429 3.535 ( -0.649 0.649 0.000) 0.918 3.945 ( 3.429 -3.429 -0.000) 4.849 4.798 ( 7.737 -7.737 -0.000) 10.942 6.105 ( 1.237 -1.237 -0.000) 1.749 12.908 ( 16.359 -16.359 -0.000) 23.135 13.079 ( 10.646 -10.646 -0.000) 15.055 ======================= Grid point 116 (53/84) ======================= q-point: (-0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 0.000 -8.327 -1.855) 8.532 1.477 ( 0.000 -9.427 -5.854) 11.097 1.628 ( 0.000 -13.302 -1.789) 13.422 1.815 ( -0.000 -4.064 5.811) 7.091 1.981 ( -0.000 -4.716 1.418) 4.924 2.111 ( -0.000 4.948 -0.139) 4.950 2.205 ( -0.000 -0.540 0.550) 0.770 2.291 ( 0.000 -1.862 -0.099) 1.865 2.760 ( 0.000 -18.269 -8.138) 19.999 3.013 ( -0.000 0.218 0.395) 0.451 3.056 ( 0.000 -8.790 0.707) 8.818 3.089 ( 0.000 -6.179 0.026) 6.179 3.341 ( 0.000 3.700 -0.446) 3.727 3.401 ( 0.000 -2.172 -0.935) 2.365 3.652 ( -0.000 1.034 1.379) 1.723 3.749 ( 0.000 -3.208 -0.249) 3.218 3.823 ( -0.000 0.354 6.244) 6.254 4.280 ( 0.000 -7.913 -3.075) 8.489 6.012 ( 0.000 7.153 -2.108) 7.457 10.395 ( 0.000 -5.198 -0.158) 5.201 13.184 ( -0.000 -33.135 4.446) 33.432 ======================= Grid point 117 (54/84) ======================= q-point: (-0.52 -0.15 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 4.931 -11.130 -0.876) 12.205 1.337 ( 1.912 -6.846 -9.679) 12.009 1.382 ( 4.440 -14.549 -3.869) 15.696 1.736 ( 1.001 -4.213 7.904) 9.013 1.841 ( -2.737 -5.029 3.295) 6.606 2.131 ( -0.235 -4.829 -1.257) 4.995 2.203 ( -2.230 -4.151 -1.604) 4.978 2.228 ( 3.459 1.391 -0.261) 3.738 2.468 ( 4.813 -13.681 -5.951) 15.676 2.825 ( -0.583 -9.401 0.799) 9.453 3.011 ( 7.209 -8.342 -0.142) 11.026 3.082 ( 5.526 -0.838 0.865) 5.656 3.339 ( -0.778 -4.158 -1.840) 4.613 3.381 ( -3.499 3.660 -0.134) 5.065 3.593 ( 0.851 -7.555 2.186) 7.911 3.679 ( 0.169 -1.915 1.599) 2.501 3.852 ( -0.365 1.883 7.098) 7.353 4.116 ( 2.140 -9.249 -4.248) 10.400 6.177 ( -2.933 10.983 -3.466) 11.884 10.578 ( 29.148 -5.654 -0.213) 29.692 12.375 ( -0.719 -45.484 4.385) 45.700 ======================= Grid point 118 (55/84) ======================= q-point: (-0.52 -0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 8.122 -8.121 -3.565) 12.026 1.266 ( 9.637 -9.637 -5.798) 14.810 1.287 ( 4.734 -4.735 -8.498) 10.819 1.714 ( 4.691 -4.691 9.626) 11.691 1.734 ( 0.465 -0.465 3.396) 3.459 2.085 ( 6.063 -6.063 -5.320) 10.091 2.105 ( -0.937 0.937 -1.255) 1.825 2.294 ( 1.324 -1.324 0.614) 1.970 2.380 ( 8.408 -8.408 -2.456) 12.142 2.719 ( 5.810 -5.810 1.496) 8.352 3.012 ( 9.223 -9.223 0.362) 13.049 3.206 ( 1.965 -1.962 -4.504) 5.291 3.207 ( 3.813 -3.817 2.181) 5.819 3.378 ( -4.138 4.138 0.110) 5.853 3.503 ( 6.824 -6.824 4.745) 10.754 3.662 ( 0.165 -0.166 1.761) 1.776 3.863 ( -3.135 3.135 4.865) 6.582 4.047 ( 7.816 -7.816 -3.362) 11.554 6.269 ( -9.406 9.406 -4.263) 13.968 11.102 ( 23.929 -23.929 1.030) 33.857 11.622 ( 24.135 -24.135 2.119) 34.198 ======================= Grid point 127 (56/84) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 -0.000 -15.319) 15.319 0.344 ( 0.000 -0.000 -15.319) 15.319 0.704 ( 0.000 -0.000 -32.676) 32.676 1.751 ( -0.000 0.000 2.683) 2.683 1.751 ( -0.000 0.000 2.683) 2.683 2.078 ( 0.000 -0.000 -0.693) 0.693 2.078 ( 0.000 -0.000 -0.693) 0.693 2.282 ( -0.000 0.000 0.533) 0.533 2.365 ( -0.000 0.000 7.992) 7.992 2.539 ( -0.000 0.000 5.237) 5.237 2.539 ( -0.000 0.000 5.237) 5.237 2.592 ( -0.000 0.000 1.602) 1.602 3.018 ( -0.000 0.000 0.536) 0.536 3.018 ( -0.000 0.000 0.536) 0.536 3.545 ( 0.000 -0.000 -0.368) 0.368 3.545 ( 0.000 -0.000 -0.368) 0.368 3.842 ( -0.000 0.000 7.489) 7.489 4.328 ( 0.000 -0.000 -0.881) 0.881 7.600 ( -0.000 0.000 0.960) 0.960 9.975 ( 0.000 -0.000 -0.930) 0.930 9.975 ( 0.000 -0.000 -0.930) 0.930 ======================= Grid point 131 (57/84) ======================= q-point: (-0.17 -0.17 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 4.821 4.821 -1.214) 6.925 1.647 ( 1.352 1.352 -0.353) 1.944 1.760 ( 0.915 0.915 -0.998) 1.634 1.780 ( -0.601 -0.601 0.679) 1.088 1.885 ( -3.267 -3.267 -1.664) 4.910 1.920 ( -1.327 -1.327 2.115) 2.828 2.081 ( -4.926 -4.926 2.466) 7.391 2.435 ( 0.835 0.835 1.265) 1.731 2.491 ( -2.566 -2.566 -5.935) 6.957 2.947 ( -4.474 -4.474 -0.033) 6.327 3.055 ( 3.421 3.421 0.078) 4.839 3.376 ( 1.459 1.459 -1.187) 2.380 3.387 ( 1.199 1.199 0.720) 1.842 3.474 ( -0.696 -0.696 -1.096) 1.473 3.512 ( 1.663 1.663 0.549) 2.416 3.538 ( -1.209 -1.209 -1.380) 2.197 4.026 ( 0.652 0.652 3.243) 3.371 4.790 ( 8.144 8.144 -0.024) 11.517 6.056 ( 2.446 2.446 -1.496) 3.768 12.868 ( 16.346 16.346 -1.131) 23.144 13.076 ( 10.695 10.695 -0.107) 15.126 ======================= Grid point 132 (58/84) ======================= q-point: (-0.17 -0.17 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -0.999 -0.999 -1.083) 1.781 1.663 ( 0.123 0.123 1.671) 1.680 1.721 ( -1.844 -1.844 0.376) 2.634 1.773 ( 1.146 1.146 1.400) 2.141 1.805 ( -0.642 -0.642 -2.934) 3.071 1.879 ( -0.441 -0.441 -1.418) 1.549 1.898 ( -3.426 -3.426 1.752) 5.152 2.428 ( -0.718 -0.718 -1.900) 2.154 2.452 ( 0.157 0.157 1.364) 1.382 2.821 ( -1.684 -1.684 -0.002) 2.381 3.086 ( -0.378 -0.378 2.388) 2.447 3.408 ( 0.304 0.304 -1.830) 1.880 3.411 ( 0.143 0.143 -1.961) 1.971 3.462 ( -0.209 -0.209 1.430) 1.460 3.538 ( 0.585 0.585 -1.040) 1.328 3.554 ( 0.510 0.510 0.401) 0.825 4.042 ( 0.194 0.194 1.019) 1.056 5.016 ( 2.988 2.988 0.052) 4.227 6.142 ( 1.334 1.334 -0.238) 1.902 13.321 ( 5.960 5.960 -0.665) 8.455 13.357 ( 3.533 3.533 0.380) 5.010 ======================= Grid point 138 (59/84) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -0.000 11.489 0.000) 11.489 1.478 ( -0.000 11.880 0.000) 11.880 1.572 ( -0.000 15.588 0.000) 15.588 2.025 ( -0.000 3.416 0.000) 3.416 2.032 ( 0.000 -3.197 -0.000) 3.197 2.051 ( 0.000 -0.897 -0.000) 0.897 2.233 ( 0.000 -2.093 -0.000) 2.093 2.287 ( -0.000 2.047 0.000) 2.047 2.570 ( -0.000 22.807 0.000) 22.807 2.884 ( -0.000 10.454 0.000) 10.454 3.029 ( 0.000 -0.690 -0.000) 0.690 3.087 ( -0.000 6.061 0.000) 6.061 3.325 ( 0.000 -3.996 -0.000) 3.996 3.432 ( -0.000 2.572 0.000) 2.572 3.687 ( -0.000 0.982 0.000) 0.982 3.768 ( -0.000 0.180 0.000) 0.180 3.989 ( 0.000 -5.016 -0.000) 5.016 4.216 ( -0.000 10.691 0.000) 10.691 5.930 ( 0.000 -4.793 -0.000) 4.793 10.390 ( -0.000 5.476 0.000) 5.476 13.339 ( -0.000 29.890 0.000) 29.890 ======================= Grid point 139 (60/84) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 2.460 8.824 0.000) 9.160 1.673 ( 0.504 5.256 0.000) 5.280 1.813 ( 0.131 7.359 0.000) 7.360 1.940 ( -1.918 -1.222 -0.000) 2.274 1.982 ( -0.964 -5.398 -0.000) 5.484 2.109 ( 3.280 -0.359 0.000) 3.300 2.154 ( -4.009 0.334 -0.000) 4.023 2.288 ( -1.812 -0.807 -0.000) 1.983 2.911 ( -5.800 3.415 0.000) 6.730 2.998 ( 1.337 14.446 0.000) 14.508 3.147 ( 6.032 1.058 0.000) 6.124 3.177 ( -1.280 -0.166 -0.000) 1.291 3.278 ( 1.847 2.093 0.000) 2.792 3.461 ( 0.278 0.165 0.000) 0.323 3.682 ( -2.890 0.809 -0.000) 3.001 3.698 ( -1.917 -4.958 -0.000) 5.316 3.916 ( 1.800 -3.627 -0.000) 4.049 4.395 ( 2.656 4.804 0.000) 5.489 5.899 ( 1.699 0.268 0.000) 1.720 10.733 ( 25.687 1.891 0.000) 25.756 13.678 ( -3.596 8.067 0.000) 8.833 ======================= Grid point 140 (61/84) ======================= q-point: (-0.82 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 2.280 2.797 0.000) 3.608 1.685 ( 0.926 -3.036 -0.000) 3.175 1.834 ( -1.327 -5.642 -0.000) 5.796 1.862 ( 0.290 -2.561 -0.000) 2.577 1.878 ( -2.097 -2.703 -0.000) 3.421 2.079 ( -5.813 1.577 -0.000) 6.023 2.187 ( -5.443 -1.148 -0.000) 5.563 2.197 ( 4.238 2.590 0.000) 4.967 2.857 ( -5.483 2.018 -0.000) 5.843 3.093 ( -4.555 1.608 -0.000) 4.830 3.141 ( 1.226 -2.466 -0.000) 2.754 3.250 ( 5.258 -1.455 0.000) 5.456 3.387 ( 1.496 1.686 0.000) 2.254 3.448 ( 0.141 -1.949 -0.000) 1.954 3.590 ( -2.015 -0.718 -0.000) 2.139 3.615 ( -4.213 0.559 -0.000) 4.250 3.888 ( 2.434 -3.717 -0.000) 4.443 4.525 ( 7.911 -2.106 0.000) 8.187 5.985 ( 3.051 2.472 0.000) 3.927 11.424 ( 40.557 -0.163 0.000) 40.557 13.547 ( -3.811 -12.816 -0.000) 13.370 ======================= Grid point 142 (62/84) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 1.490 -1.607 -0.000) 2.192 1.683 ( -0.287 -0.499 -0.000) 0.575 1.736 ( 1.547 -3.584 -0.000) 3.904 1.774 ( 0.293 -5.130 -0.000) 5.138 1.778 ( 3.023 -6.153 -0.000) 6.856 2.008 ( -4.375 2.234 0.000) 4.912 2.085 ( -5.275 2.564 0.000) 5.865 2.339 ( 3.569 1.975 0.000) 4.079 2.773 ( -6.117 2.250 -0.000) 6.518 3.050 ( -5.166 4.049 0.000) 6.564 3.085 ( 4.348 -6.802 -0.000) 8.073 3.316 ( 4.327 -1.467 0.000) 4.569 3.396 ( 0.685 -3.547 -0.000) 3.613 3.424 ( 2.892 -1.319 -0.000) 3.179 3.538 ( -4.959 2.037 -0.000) 5.362 3.567 ( -2.566 1.511 0.000) 2.977 3.870 ( 3.967 -4.389 -0.000) 5.916 4.615 ( 10.056 -7.354 -0.000) 12.458 6.073 ( 1.718 0.883 0.000) 1.931 12.250 ( 41.158 -1.435 0.000) 41.183 13.062 ( -1.649 -28.700 -0.000) 28.747 ======================= Grid point 153 (63/84) ======================= q-point: (-0.47 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.000 -10.968 0.190) 10.970 1.320 ( 0.000 -6.958 -10.368) 12.487 1.330 ( 0.000 -16.073 -3.462) 16.442 1.725 ( -0.000 -5.219 8.517) 9.988 1.877 ( -0.000 -5.436 2.244) 5.881 2.127 ( 0.000 -9.292 -3.150) 9.812 2.183 ( 0.000 1.857 -0.795) 2.020 2.236 ( 0.000 -3.413 -0.274) 3.424 2.423 ( 0.000 -12.125 -6.646) 13.827 2.842 ( -0.000 -12.153 2.237) 12.357 2.924 ( 0.000 -10.140 0.672) 10.162 3.016 ( -0.000 -0.076 0.640) 0.644 3.347 ( 0.000 -3.845 -2.665) 4.678 3.420 ( -0.000 3.959 -0.323) 3.972 3.582 ( -0.000 -9.538 3.094) 10.027 3.678 ( -0.000 -1.329 1.662) 2.128 3.844 ( -0.000 0.357 7.463) 7.472 4.109 ( 0.000 -7.885 -4.703) 9.181 6.209 ( 0.000 13.206 -3.759) 13.730 10.272 ( 0.000 -6.849 -0.360) 6.858 12.384 ( -0.000 -46.097 5.332) 46.404 ======================= Grid point 154 (64/84) ======================= q-point: (-0.47 -0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 5.277 -8.431 -6.499) 11.881 1.105 ( 5.639 -10.192 -6.068) 13.134 1.230 ( 0.795 -2.897 -5.503) 6.270 1.623 ( 3.438 -7.470 6.329) 10.376 1.748 ( -1.552 -3.613 2.759) 4.804 1.962 ( 5.462 -8.669 -9.427) 13.923 2.142 ( -2.208 -2.122 -1.246) 3.306 2.229 ( 4.048 -1.312 0.120) 4.257 2.304 ( 0.579 -4.062 0.922) 4.205 2.623 ( 3.168 -9.928 4.531) 11.363 2.817 ( 9.378 -10.637 1.700) 14.282 3.075 ( 5.754 -0.533 -0.010) 5.778 3.203 ( 1.449 -10.589 -1.608) 10.808 3.399 ( 2.618 -8.898 6.151) 11.129 3.454 ( -3.124 2.992 0.065) 4.326 3.664 ( -0.089 -0.237 2.565) 2.578 3.842 ( 4.901 -5.172 5.022) 8.718 4.008 ( -3.294 1.168 -4.320) 5.557 6.460 ( -8.706 17.677 -6.189) 20.654 10.464 ( 30.072 -5.719 0.161) 30.612 11.432 ( 2.220 -47.315 3.839) 47.522 ======================= Grid point 175 (65/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -0.000 9.081 0.000) 9.081 1.668 ( -0.000 5.969 0.000) 5.969 1.809 ( -0.000 7.290 0.000) 7.290 1.967 ( 0.000 -2.265 -0.000) 2.265 1.992 ( 0.000 -5.217 -0.000) 5.217 2.068 ( -0.000 0.700 0.000) 0.700 2.196 ( 0.000 -0.468 -0.000) 0.468 2.305 ( -0.000 0.079 0.000) 0.079 2.987 ( -0.000 17.378 0.000) 17.378 3.015 ( 0.000 -0.633 -0.000) 0.633 3.040 ( -0.000 4.865 0.000) 4.865 3.177 ( -0.000 2.383 0.000) 2.383 3.265 ( 0.000 -1.318 -0.000) 1.318 3.458 ( -0.000 0.313 0.000) 0.313 3.712 ( -0.000 1.207 0.000) 1.207 3.713 ( 0.000 -6.906 -0.000) 6.906 3.899 ( 0.000 -2.664 -0.000) 2.664 4.376 ( -0.000 5.043 0.000) 5.043 5.882 ( 0.000 -0.127 -0.000) 0.127 10.466 ( -0.000 2.062 0.000) 2.062 13.715 ( -0.000 7.515 0.000) 7.515 ======================= Grid point 176 (66/84) ======================= q-point: (-0.77 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 2.554 1.998 0.000) 3.242 1.671 ( 0.398 -4.446 -0.000) 4.464 1.845 ( 1.030 -4.572 -0.000) 4.687 1.856 ( -0.728 -6.414 -0.000) 6.456 1.937 ( -3.643 0.148 -0.000) 3.646 2.115 ( 4.164 1.438 0.000) 4.405 2.170 ( -3.179 0.777 -0.000) 3.273 2.275 ( -3.185 -0.347 -0.000) 3.204 2.948 ( -3.974 0.539 -0.000) 4.010 3.136 ( -1.007 -4.186 -0.000) 4.305 3.144 ( 5.141 -1.644 0.000) 5.397 3.160 ( -1.994 1.517 0.000) 2.505 3.334 ( 3.492 0.833 0.000) 3.589 3.449 ( -0.157 -1.189 -0.000) 1.200 3.600 ( 0.801 -0.993 -0.000) 1.276 3.692 ( -3.113 0.148 -0.000) 3.116 3.860 ( 0.460 -2.949 -0.000) 2.984 4.425 ( 2.229 -1.780 -0.000) 2.853 5.937 ( 1.676 3.455 0.000) 3.840 10.739 ( 26.073 -1.324 0.000) 26.107 13.610 ( -2.344 -14.613 -0.000) 14.800 ======================= Grid point 178 (67/84) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 5.279 -6.738 -0.000) 8.560 1.629 ( 2.253 -2.249 -0.000) 3.184 1.710 ( 1.181 -7.268 -0.000) 7.363 1.752 ( 1.756 -6.926 -0.000) 7.145 1.805 ( -4.020 -4.227 -0.000) 5.833 2.100 ( -4.481 0.491 -0.000) 4.508 2.182 ( -4.536 0.009 -0.000) 4.536 2.260 ( 4.277 2.964 0.000) 5.204 2.867 ( -3.319 -1.282 -0.000) 3.558 2.985 ( 4.591 -11.657 -0.000) 12.528 3.148 ( -3.430 3.071 0.000) 4.604 3.212 ( 5.872 -1.929 0.000) 6.181 3.359 ( 3.401 -3.633 -0.000) 4.976 3.399 ( -0.847 -2.910 -0.000) 3.030 3.629 ( -3.343 0.764 -0.000) 3.429 3.631 ( -3.722 3.656 0.000) 5.217 3.801 ( 2.658 -5.501 -0.000) 6.110 4.429 ( 7.776 -7.172 -0.000) 10.579 6.045 ( 0.965 3.777 0.000) 3.898 11.399 ( 42.142 -2.433 0.000) 42.212 13.096 ( -1.606 -31.727 -0.000) 31.767 ======================= Grid point 180 (68/84) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 5.270 -5.270 -0.000) 7.454 1.629 ( 5.814 -5.814 -0.000) 8.222 1.641 ( 5.670 -5.670 -0.000) 8.019 1.688 ( -0.531 0.531 0.000) 0.750 1.694 ( 3.037 -3.037 -0.000) 4.294 2.052 ( -2.474 2.474 0.000) 3.498 2.134 ( -2.037 2.037 0.000) 2.881 2.344 ( 1.422 -1.422 -0.000) 2.011 2.808 ( -0.705 0.705 0.000) 0.997 2.911 ( 9.781 -9.781 -0.000) 13.832 3.146 ( -4.695 4.695 0.000) 6.640 3.295 ( 1.438 -1.438 -0.000) 2.034 3.317 ( 3.205 -3.205 -0.000) 4.533 3.355 ( 4.675 -4.675 -0.000) 6.611 3.603 ( -1.976 1.976 0.000) 2.794 3.613 ( -4.573 4.573 0.000) 6.468 3.770 ( 5.521 -5.521 -0.000) 7.808 4.441 ( 9.666 -9.666 -0.000) 13.670 6.096 ( -1.675 1.675 0.000) 2.369 12.082 ( 24.286 -24.286 -0.000) 34.345 12.483 ( 19.229 -19.229 -0.000) 27.194 ======================= Grid point 191 (69/84) ======================= q-point: (-0.42 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.000 -15.560 -5.611) 16.541 1.058 ( 0.000 -5.192 -8.924) 10.325 1.232 ( 0.000 0.223 -2.868) 2.877 1.591 ( -0.000 -7.238 3.785) 8.168 1.777 ( -0.000 -4.472 2.846) 5.301 1.894 ( 0.000 -9.305 -11.006) 14.413 2.167 ( 0.000 -3.265 -0.508) 3.304 2.183 ( 0.000 -1.720 -0.370) 1.759 2.306 ( -0.000 -2.268 0.672) 2.366 2.600 ( -0.000 -11.432 5.528) 12.699 2.703 ( -0.000 -11.423 2.324) 11.657 3.011 ( -0.000 -0.372 0.820) 0.900 3.180 ( 0.000 -15.061 0.092) 15.061 3.379 ( -0.000 -8.634 5.087) 10.021 3.491 ( -0.000 3.057 -0.306) 3.072 3.663 ( -0.000 -0.534 2.873) 2.922 3.783 ( -0.000 -6.658 4.495) 8.033 4.053 ( 0.000 3.349 -3.473) 4.824 6.558 ( 0.000 22.509 -7.188) 23.629 10.138 ( 0.000 -6.327 -0.618) 6.358 11.418 ( 0.000 -49.511 4.993) 49.762 ======================= Grid point 192 (70/84) ======================= q-point: (-0.42 -0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 9.875 -9.875 -8.018) 16.104 0.958 ( 9.593 -9.593 -10.784) 17.331 1.262 ( -3.629 3.629 -4.102) 6.570 1.577 ( -6.843 6.843 -7.115) 12.012 1.704 ( 0.908 -0.908 3.461) 3.691 1.838 ( 4.893 -4.893 -5.803) 9.031 2.117 ( 0.354 -0.354 -1.097) 1.206 2.182 ( 2.914 -2.914 2.179) 4.661 2.266 ( 0.113 -0.113 0.442) 0.470 2.468 ( 4.925 -4.925 8.698) 11.143 2.614 ( 9.062 -9.062 3.478) 13.279 2.932 ( 12.021 -12.021 3.915) 17.445 3.065 ( 2.988 -2.988 1.399) 4.451 3.251 ( 5.899 -5.899 3.530) 9.058 3.509 ( -2.259 2.259 -0.081) 3.195 3.658 ( 1.057 -1.057 3.539) 3.842 3.713 ( 5.292 -5.292 3.096) 8.100 4.112 ( -7.132 7.132 -2.864) 10.485 6.858 ( -20.600 20.600 -9.602) 30.674 10.303 ( 14.926 -14.926 0.201) 21.110 10.652 ( 23.654 -23.654 3.823) 33.670 ======================= Grid point 213 (71/84) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -0.000 1.114 0.000) 1.114 1.667 ( 0.000 -4.447 -0.000) 4.447 1.832 ( 0.000 -4.895 -0.000) 4.895 1.864 ( 0.000 -7.163 -0.000) 7.163 2.001 ( -0.000 5.086 0.000) 5.086 2.047 ( 0.000 -2.796 -0.000) 2.796 2.202 ( -0.000 0.487 0.000) 0.487 2.307 ( -0.000 0.078 0.000) 0.078 3.008 ( 0.000 -0.100 -0.000) 0.100 3.071 ( 0.000 -1.761 -0.000) 1.761 3.166 ( 0.000 -2.985 -0.000) 2.985 3.170 ( 0.000 -2.306 -0.000) 2.306 3.286 ( -0.000 2.435 0.000) 2.435 3.451 ( 0.000 -0.882 -0.000) 0.882 3.586 ( 0.000 -1.186 -0.000) 1.186 3.725 ( 0.000 -0.025 -0.000) 0.025 3.858 ( 0.000 -2.651 -0.000) 2.651 4.410 ( 0.000 -1.613 -0.000) 1.613 5.920 ( -0.000 3.882 0.000) 3.882 10.468 ( 0.000 -1.861 -0.000) 1.861 13.634 ( 0.000 -15.337 -0.000) 15.337 ======================= Grid point 215 (72/84) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 4.577 -9.789 -0.000) 10.806 1.605 ( 0.665 -3.083 -0.000) 3.154 1.677 ( 2.161 -11.164 -0.000) 11.371 1.724 ( 0.677 -6.996 -0.000) 7.029 1.897 ( -4.869 -3.979 -0.000) 6.288 2.172 ( 4.463 3.592 0.000) 5.729 2.172 ( -2.625 -0.693 -0.000) 2.715 2.261 ( -3.069 -1.435 -0.000) 3.388 2.920 ( -2.536 -4.374 -0.000) 5.056 2.922 ( 1.459 -15.671 -0.000) 15.738 3.094 ( 5.720 -2.424 0.000) 6.212 3.145 ( 3.652 -3.751 -0.000) 5.235 3.330 ( -0.847 1.085 0.000) 1.377 3.419 ( -0.915 -1.721 -0.000) 1.950 3.665 ( 0.239 4.414 0.000) 4.421 3.688 ( -2.335 -0.539 -0.000) 2.396 3.770 ( 0.656 -6.530 -0.000) 6.563 4.333 ( 2.020 -7.149 -0.000) 7.429 6.035 ( 0.111 6.663 0.000) 6.664 10.682 ( 27.425 -4.214 0.000) 27.747 13.122 ( -0.994 -33.586 -0.000) 33.601 ======================= Grid point 217 (73/84) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 9.276 -9.817 -0.000) 13.506 1.531 ( 5.402 -9.931 -0.000) 11.305 1.562 ( 2.493 -3.679 -0.000) 4.444 1.633 ( 3.177 -5.677 -0.000) 6.506 1.728 ( -3.167 -3.176 -0.000) 4.485 2.105 ( -2.531 0.249 -0.000) 2.544 2.170 ( -1.899 -1.362 -0.000) 2.337 2.296 ( 3.091 0.549 0.000) 3.140 2.721 ( 8.731 -13.872 -0.000) 16.391 2.792 ( 1.946 -6.335 -0.000) 6.627 3.164 ( 5.335 -4.083 -0.000) 6.718 3.196 ( 6.199 0.372 0.000) 6.210 3.309 ( -2.376 1.084 0.000) 2.611 3.335 ( -2.425 -3.389 -0.000) 4.167 3.636 ( 4.133 -8.409 -0.000) 9.370 3.641 ( -1.794 0.452 -0.000) 1.850 3.726 ( -2.820 2.903 0.000) 4.047 4.260 ( 7.692 -9.284 -0.000) 12.056 6.146 ( -3.329 6.701 0.000) 7.482 11.324 ( 42.667 -5.513 0.000) 43.021 12.343 ( 1.941 -42.104 -0.000) 42.148 ======================= Grid point 230 (74/84) ======================= q-point: (-0.38 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.000 -11.015 -8.303) 13.794 0.841 ( 0.000 -16.273 -9.900) 19.048 1.299 ( 0.000 3.143 -13.017) 13.391 1.707 ( -0.000 -2.458 3.200) 4.034 1.723 ( 0.000 23.423 -7.835) 24.699 1.768 ( 0.000 -5.194 -2.365) 5.707 2.114 ( 0.000 -2.019 -0.588) 2.103 2.141 ( -0.000 -1.554 1.203) 1.965 2.276 ( -0.000 -1.066 0.304) 1.108 2.432 ( -0.000 -4.251 9.912) 10.785 2.504 ( -0.000 -7.771 4.061) 8.768 2.803 ( -0.000 -20.835 8.420) 22.472 3.003 ( -0.000 -0.345 0.961) 1.021 3.192 ( -0.000 -11.760 2.404) 12.003 3.537 ( 0.000 1.615 -0.330) 1.648 3.618 ( -0.000 -5.317 1.148) 5.439 3.679 ( -0.000 -1.132 5.755) 5.865 4.204 ( 0.000 10.360 -2.499) 10.657 7.114 ( 0.000 32.571 -9.484) 33.924 10.035 ( 0.000 -3.775 -0.841) 3.867 10.496 ( -0.000 -41.043 4.396) 41.277 ======================= Grid point 252 (75/84) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 0.000 -10.666 -0.000) 10.666 1.599 ( 0.000 -3.509 -0.000) 3.509 1.650 ( 0.000 -12.390 -0.000) 12.390 1.719 ( 0.000 -7.380 -0.000) 7.380 1.964 ( 0.000 -5.308 -0.000) 5.308 2.111 ( -0.000 5.188 0.000) 5.188 2.199 ( 0.000 -1.049 -0.000) 1.049 2.292 ( 0.000 -1.796 -0.000) 1.796 2.916 ( 0.000 -17.790 -0.000) 17.790 2.970 ( 0.000 -8.332 -0.000) 8.332 3.009 ( -0.000 0.110 0.000) 0.110 3.088 ( 0.000 -6.266 -0.000) 6.266 3.346 ( -0.000 3.599 0.000) 3.599 3.429 ( 0.000 -1.255 -0.000) 1.255 3.653 ( -0.000 4.351 0.000) 4.351 3.712 ( 0.000 -1.147 -0.000) 1.147 3.765 ( 0.000 -7.059 -0.000) 7.059 4.320 ( 0.000 -6.953 -0.000) 6.953 6.035 ( -0.000 7.930 0.000) 7.930 10.397 ( 0.000 -5.106 -0.000) 5.106 13.133 ( 0.000 -34.228 -0.000) 34.228 ======================= Grid point 254 (76/84) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 5.782 -10.419 -0.000) 11.916 1.426 ( 4.741 -13.366 -0.000) 14.182 1.524 ( 1.284 -4.156 -0.000) 4.350 1.579 ( 1.874 -8.129 -0.000) 8.342 1.803 ( -3.833 -5.066 -0.000) 6.352 2.140 ( -1.080 -2.449 -0.000) 2.677 2.216 ( -2.288 -2.819 -0.000) 3.631 2.231 ( 3.170 2.066 0.000) 3.784 2.590 ( 3.946 -16.302 -0.000) 16.773 2.757 ( 1.032 -11.391 -0.000) 11.437 3.011 ( 8.000 -9.296 -0.000) 12.264 3.073 ( 5.603 -0.040 0.000) 5.603 3.381 ( -3.566 3.351 0.000) 4.894 3.381 ( -1.828 -2.232 -0.000) 2.885 3.565 ( 2.423 -13.101 -0.000) 13.323 3.671 ( -1.067 -1.202 -0.000) 1.607 3.752 ( 0.876 3.018 0.000) 3.142 4.168 ( 1.404 -8.425 -0.000) 8.541 6.216 ( -3.223 12.044 0.000) 12.468 10.580 ( 29.007 -5.788 0.000) 29.579 12.324 ( 0.308 -45.403 -0.000) 45.404 ======================= Grid point 256 (77/84) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 7.891 -7.891 -0.000) 11.159 1.339 ( 9.182 -9.182 -0.000) 12.986 1.504 ( 1.922 -1.922 -0.000) 2.719 1.507 ( 7.114 -7.114 -0.000) 10.061 1.690 ( 0.462 -0.462 -0.000) 0.654 2.119 ( -0.933 0.933 0.000) 1.319 2.133 ( 1.732 -1.732 -0.000) 2.450 2.287 ( 1.210 -1.210 -0.000) 1.712 2.470 ( 10.686 -10.686 -0.000) 15.113 2.637 ( 8.384 -8.384 -0.000) 11.857 3.008 ( 10.124 -10.124 -0.000) 14.317 3.181 ( 3.564 -3.564 -0.000) 5.041 3.295 ( -0.381 0.381 0.000) 0.539 3.376 ( -4.151 4.151 0.000) 5.871 3.425 ( 11.136 -11.136 -0.000) 15.749 3.645 ( 0.038 -0.038 -0.000) 0.053 3.793 ( -2.378 2.378 0.000) 3.363 4.093 ( 6.277 -6.277 -0.000) 8.877 6.317 ( -10.396 10.396 0.000) 14.702 11.090 ( 24.045 -24.045 -0.000) 34.005 11.598 ( 24.537 -24.537 -0.000) 34.701 ======================= Grid point 270 (78/84) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 -0.000 -10.067) 10.067 0.619 ( 0.000 -0.000 -10.067) 10.067 1.352 ( 0.000 -0.000 -27.939) 27.939 1.682 ( -0.000 0.000 3.314) 3.314 1.682 ( -0.000 0.000 3.314) 3.314 2.093 ( 0.000 -0.000 -0.515) 0.515 2.093 ( 0.000 -0.000 -0.515) 0.515 2.209 ( -0.000 0.000 5.855) 5.855 2.270 ( -0.000 0.000 0.536) 0.536 2.423 ( -0.000 0.000 4.759) 4.759 2.423 ( -0.000 0.000 4.759) 4.759 2.457 ( -0.000 0.000 11.299) 11.299 3.000 ( -0.000 0.000 1.015) 1.015 3.000 ( -0.000 0.000 1.015) 1.015 3.554 ( 0.000 -0.000 -0.345) 0.345 3.554 ( 0.000 -0.000 -0.345) 0.345 3.674 ( -0.000 0.000 6.942) 6.942 4.346 ( 0.000 -0.000 -0.690) 0.690 7.579 ( -0.000 0.000 0.910) 0.910 9.996 ( 0.000 -0.000 -0.930) 0.930 9.996 ( 0.000 -0.000 -0.930) 0.930 ======================= Grid point 292 (79/84) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.000 -10.062 -0.000) 10.062 1.372 ( 0.000 -14.944 -0.000) 14.944 1.511 ( 0.000 -4.214 -0.000) 4.214 1.561 ( 0.000 -9.175 -0.000) 9.175 1.849 ( 0.000 -5.897 -0.000) 5.897 2.152 ( 0.000 -3.775 -0.000) 3.775 2.193 ( -0.000 2.952 0.000) 2.952 2.239 ( 0.000 -3.274 -0.000) 3.274 2.559 ( 0.000 -16.621 -0.000) 16.621 2.751 ( 0.000 -13.316 -0.000) 13.316 2.916 ( 0.000 -10.880 -0.000) 10.880 3.008 ( 0.000 -0.186 -0.000) 0.186 3.400 ( 0.000 -1.902 -0.000) 1.902 3.423 ( -0.000 3.922 0.000) 3.922 3.540 ( 0.000 -14.701 -0.000) 14.701 3.682 ( 0.000 -1.898 -0.000) 1.898 3.730 ( -0.000 1.841 0.000) 1.841 4.165 ( 0.000 -7.419 -0.000) 7.419 6.252 ( -0.000 14.521 0.000) 14.521 10.277 ( 0.000 -6.707 -0.000) 6.707 12.322 ( 0.000 -46.091 -0.000) 46.091 ======================= Grid point 294 (80/84) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 1.138 0.782 0.000) 1.381 1.168 ( 7.718 -12.196 -0.000) 14.433 1.373 ( 5.359 -13.148 -0.000) 14.198 1.487 ( -0.051 1.497 0.000) 1.498 1.711 ( -2.157 -3.893 -0.000) 4.450 2.088 ( 1.651 -2.217 -0.000) 2.764 2.161 ( -1.845 -2.463 -0.000) 3.077 2.254 ( 2.052 0.428 0.000) 2.096 2.318 ( 4.130 -10.468 -0.000) 11.253 2.500 ( 4.477 -13.813 -0.000) 14.520 2.796 ( 10.122 -11.708 -0.000) 15.477 3.074 ( 5.933 -0.247 0.000) 5.938 3.238 ( 6.791 -18.447 -0.000) 19.657 3.322 ( -1.384 -4.043 -0.000) 4.274 3.454 ( -3.379 3.168 0.000) 4.631 3.643 ( 0.151 -1.494 -0.000) 1.502 3.771 ( 4.008 -2.341 -0.000) 4.642 4.060 ( -2.203 -0.446 -0.000) 2.248 6.530 ( -9.664 19.630 0.000) 21.880 10.462 ( 29.350 -5.995 0.000) 29.956 11.388 ( 3.337 -46.887 -0.000) 47.006 ======================= Grid point 333 (81/84) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 0.000 -14.180 -0.000) 14.180 1.140 ( -0.000 6.675 0.000) 6.675 1.318 ( 0.000 -15.898 -0.000) 15.898 1.492 ( -0.000 3.917 0.000) 3.917 1.741 ( 0.000 -4.773 -0.000) 4.773 2.071 ( 0.000 -3.166 -0.000) 3.166 2.173 ( 0.000 -3.156 -0.000) 3.156 2.225 ( -0.000 0.148 0.000) 0.148 2.296 ( 0.000 -9.839 -0.000) 9.839 2.463 ( 0.000 -14.815 -0.000) 14.815 2.676 ( 0.000 -12.507 -0.000) 12.507 3.001 ( 0.000 -0.498 -0.000) 0.498 3.170 ( 0.000 -22.044 -0.000) 22.044 3.336 ( 0.000 -5.167 -0.000) 5.167 3.494 ( -0.000 3.065 0.000) 3.065 3.641 ( 0.000 -2.027 -0.000) 2.027 3.715 ( 0.000 -3.933 -0.000) 3.933 4.096 ( -0.000 2.038 0.000) 2.038 6.638 ( -0.000 24.800 0.000) 24.800 10.145 ( 0.000 -6.176 -0.000) 6.176 11.361 ( 0.000 -49.229 -0.000) 49.229 ======================= Grid point 335 (82/84) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 9.258 -9.258 -0.000) 13.092 1.089 ( 12.986 -12.986 -0.000) 18.365 1.290 ( -10.244 10.244 0.000) 14.487 1.605 ( -9.538 9.538 0.000) 13.489 1.660 ( 0.836 -0.836 -0.000) 1.182 2.065 ( 0.300 -0.300 -0.000) 0.424 2.130 ( 0.455 -0.455 -0.000) 0.643 2.175 ( 4.148 -4.148 -0.000) 5.866 2.243 ( 9.987 -9.987 -0.000) 14.123 2.261 ( 0.112 -0.112 -0.000) 0.158 2.574 ( 9.887 -9.887 -0.000) 13.983 2.876 ( 15.951 -15.951 -0.000) 22.558 3.048 ( 2.809 -2.809 -0.000) 3.972 3.223 ( 4.989 -4.989 -0.000) 7.056 3.510 ( -2.369 2.369 0.000) 3.351 3.617 ( 0.946 -0.946 -0.000) 1.338 3.677 ( 5.328 -5.328 -0.000) 7.535 4.145 ( -6.681 6.681 0.000) 9.449 6.960 ( -21.177 21.177 0.000) 29.949 10.301 ( 14.437 -14.437 -0.000) 20.417 10.610 ( 23.884 -23.884 -0.000) 33.777 ======================= Grid point 375 (83/84) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 -9.585 -0.000) 9.585 0.957 ( 0.000 -18.370 -0.000) 18.370 1.404 ( -0.000 14.748 0.000) 14.748 1.667 ( 0.000 -2.601 -0.000) 2.601 1.724 ( -0.000 16.563 0.000) 16.563 2.065 ( -0.000 2.948 0.000) 2.948 2.120 ( 0.000 -2.094 -0.000) 2.094 2.138 ( 0.000 -7.233 -0.000) 7.233 2.152 ( 0.000 -4.982 -0.000) 4.982 2.275 ( 0.000 -2.065 -0.000) 2.065 2.458 ( 0.000 -8.514 -0.000) 8.514 2.700 ( 0.000 -23.802 -0.000) 23.802 2.991 ( 0.000 -0.427 -0.000) 0.427 3.172 ( 0.000 -11.473 -0.000) 11.473 3.541 ( -0.000 1.629 0.000) 1.629 3.608 ( 0.000 -1.209 -0.000) 1.209 3.611 ( 0.000 -4.969 -0.000) 4.969 4.230 ( -0.000 9.457 0.000) 9.457 7.208 ( -0.000 29.631 0.000) 29.631 10.045 ( 0.000 -3.676 -0.000) 3.676 10.450 ( 0.000 -39.278 -0.000) 39.278 ======================= Grid point 418 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 6.61e-05 6.61e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 -0.000 -0.000) 0.000 0.733 ( 0.000 -0.000 -0.000) 0.000 1.641 ( 0.000 -0.000 -0.000) 0.000 1.641 ( 0.000 -0.000 -0.000) 0.000 1.740 ( -0.000 0.000 0.001) 0.001 2.097 ( 0.000 -0.000 -0.000) 0.000 2.097 ( 0.000 -0.000 -0.000) 0.000 2.162 ( -0.000 0.000 0.002) 0.002 2.226 ( 0.000 -0.000 -0.003) 0.003 2.263 ( 0.000 -0.000 -0.000) 0.000 2.369 ( 0.000 -0.000 -0.000) 0.000 2.369 ( 0.000 -0.000 -0.000) 0.000 2.987 ( 0.000 -0.000 -0.000) 0.000 2.987 ( 0.000 -0.000 -0.000) 0.000 3.558 ( 0.000 -0.000 -0.000) 0.000 3.558 ( 0.000 -0.000 -0.000) 0.000 3.596 ( 0.000 -0.000 -0.002) 0.002 4.354 ( 0.000 -0.000 -0.000) 0.000 7.568 ( 0.000 -0.000 -0.001) 0.001 10.007 ( 0.000 -0.000 -0.000) 0.000 10.007 ( 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 10.0 364.095 364.095 299.201 0.000 -0.000 0.000 3/15246 20.0 51.736 51.736 30.711 0.000 -0.000 0.000 3/15246 30.0 22.097 22.097 12.068 0.000 -0.000 0.000 3/15246 40.0 13.931 13.931 7.218 0.000 -0.000 0.000 3/15246 50.0 10.365 10.365 5.157 0.000 -0.000 0.000 3/15246 60.0 8.361 8.361 4.037 0.000 -0.000 0.000 3/15246 70.0 7.054 7.054 3.333 0.000 -0.000 0.000 3/15246 80.0 6.118 6.118 2.847 0.000 -0.000 0.000 3/15246 90.0 5.407 5.407 2.488 0.000 -0.000 0.000 3/15246 100.0 4.847 4.847 2.212 0.000 -0.000 0.000 3/15246 110.0 4.393 4.393 1.992 0.000 -0.000 0.000 3/15246 120.0 4.018 4.018 1.813 0.000 -0.000 0.000 3/15246 130.0 3.703 3.703 1.663 0.000 -0.000 0.000 3/15246 140.0 3.435 3.435 1.537 0.000 -0.000 0.000 3/15246 150.0 3.204 3.204 1.429 0.000 -0.000 0.000 3/15246 160.0 3.003 3.003 1.335 0.000 -0.000 0.000 3/15246 170.0 2.826 2.826 1.253 0.000 -0.000 0.000 3/15246 180.0 2.669 2.669 1.180 0.000 -0.000 0.000 3/15246 190.0 2.529 2.529 1.115 0.000 -0.000 0.000 3/15246 200.0 2.404 2.404 1.058 0.000 -0.000 0.000 3/15246 210.0 2.290 2.290 1.006 0.000 -0.000 0.000 3/15246 220.0 2.187 2.187 0.959 0.000 -0.000 0.000 3/15246 230.0 2.093 2.093 0.916 0.000 -0.000 0.000 3/15246 240.0 2.007 2.007 0.877 0.000 -0.000 0.000 3/15246 250.0 1.927 1.927 0.841 0.000 -0.000 0.000 3/15246 260.0 1.854 1.854 0.808 0.000 -0.000 0.000 3/15246 270.0 1.786 1.786 0.777 0.000 -0.000 0.000 3/15246 280.0 1.723 1.723 0.749 0.000 -0.000 0.000 3/15246 290.0 1.665 1.665 0.722 0.000 -0.000 0.000 3/15246 300.0 1.610 1.610 0.698 0.000 -0.000 0.000 3/15246 310.0 1.559 1.559 0.675 0.000 -0.000 0.000 3/15246 320.0 1.511 1.511 0.654 0.000 -0.000 0.000 3/15246 330.0 1.465 1.465 0.634 0.000 -0.000 0.000 3/15246 340.0 1.423 1.423 0.615 0.000 -0.000 0.000 3/15246 350.0 1.383 1.383 0.597 0.000 -0.000 0.000 3/15246 360.0 1.345 1.345 0.580 0.000 -0.000 0.000 3/15246 370.0 1.309 1.309 0.564 0.000 -0.000 0.000 3/15246 380.0 1.275 1.275 0.549 0.000 -0.000 0.000 3/15246 390.0 1.242 1.242 0.535 0.000 -0.000 0.000 3/15246 400.0 1.212 1.212 0.522 0.000 -0.000 0.000 3/15246 410.0 1.182 1.182 0.509 0.000 -0.000 0.000 3/15246 420.0 1.154 1.154 0.496 0.000 -0.000 0.000 3/15246 430.0 1.128 1.128 0.485 0.000 -0.000 0.000 3/15246 440.0 1.103 1.103 0.474 0.000 -0.000 0.000 3/15246 450.0 1.078 1.078 0.463 0.000 -0.000 0.000 3/15246 460.0 1.055 1.055 0.453 0.000 -0.000 0.000 3/15246 470.0 1.033 1.033 0.443 0.000 -0.000 0.000 3/15246 480.0 1.011 1.011 0.434 0.000 -0.000 0.000 3/15246 490.0 0.991 0.991 0.425 0.000 -0.000 0.000 3/15246 500.0 0.971 0.971 0.417 0.000 -0.000 0.000 3/15246 510.0 0.952 0.952 0.408 0.000 -0.000 0.000 3/15246 520.0 0.934 0.934 0.400 0.000 -0.000 0.000 3/15246 530.0 0.917 0.917 0.393 0.000 -0.000 0.000 3/15246 540.0 0.900 0.900 0.385 0.000 -0.000 0.000 3/15246 550.0 0.884 0.884 0.378 0.000 -0.000 0.000 3/15246 560.0 0.868 0.868 0.372 0.000 -0.000 0.000 3/15246 570.0 0.853 0.853 0.365 0.000 -0.000 0.000 3/15246 580.0 0.838 0.838 0.359 0.000 -0.000 0.000 3/15246 590.0 0.824 0.824 0.353 0.000 -0.000 0.000 3/15246 600.0 0.810 0.810 0.347 0.000 -0.000 0.000 3/15246 610.0 0.797 0.797 0.341 0.000 -0.000 0.000 3/15246 620.0 0.785 0.785 0.336 0.000 -0.000 0.000 3/15246 630.0 0.772 0.772 0.330 0.000 -0.000 0.000 3/15246 640.0 0.760 0.760 0.325 0.000 -0.000 0.000 3/15246 650.0 0.749 0.749 0.320 0.000 -0.000 0.000 3/15246 660.0 0.737 0.737 0.315 0.000 -0.000 0.000 3/15246 670.0 0.726 0.726 0.310 0.000 -0.000 0.000 3/15246 680.0 0.716 0.716 0.306 0.000 -0.000 0.000 3/15246 690.0 0.705 0.705 0.301 0.000 -0.000 0.000 3/15246 700.0 0.695 0.695 0.297 0.000 -0.000 0.000 3/15246 710.0 0.686 0.686 0.293 0.000 -0.000 0.000 3/15246 720.0 0.676 0.676 0.289 0.000 -0.000 0.000 3/15246 730.0 0.667 0.667 0.285 0.000 -0.000 0.000 3/15246 740.0 0.658 0.658 0.281 0.000 -0.000 0.000 3/15246 750.0 0.649 0.649 0.277 0.000 -0.000 0.000 3/15246 760.0 0.641 0.641 0.274 0.000 -0.000 0.000 3/15246 770.0 0.632 0.632 0.270 0.000 -0.000 0.000 3/15246 780.0 0.624 0.624 0.267 0.000 -0.000 0.000 3/15246 790.0 0.616 0.616 0.263 0.000 -0.000 0.000 3/15246 800.0 0.609 0.609 0.260 0.000 -0.000 0.000 3/15246 810.0 0.601 0.601 0.257 0.000 -0.000 0.000 3/15246 820.0 0.594 0.594 0.253 0.000 -0.000 0.000 3/15246 830.0 0.587 0.587 0.250 0.000 -0.000 0.000 3/15246 840.0 0.580 0.580 0.247 0.000 -0.000 0.000 3/15246 850.0 0.573 0.573 0.245 0.000 -0.000 0.000 3/15246 860.0 0.566 0.566 0.242 0.000 -0.000 0.000 3/15246 870.0 0.560 0.560 0.239 0.000 -0.000 0.000 3/15246 880.0 0.554 0.554 0.236 0.000 -0.000 0.000 3/15246 890.0 0.547 0.547 0.234 0.000 -0.000 0.000 3/15246 900.0 0.541 0.541 0.231 0.000 -0.000 0.000 3/15246 910.0 0.535 0.535 0.228 0.000 -0.000 0.000 3/15246 920.0 0.530 0.530 0.226 0.000 -0.000 0.000 3/15246 930.0 0.524 0.524 0.223 0.000 -0.000 0.000 3/15246 940.0 0.518 0.518 0.221 0.000 -0.000 0.000 3/15246 950.0 0.513 0.513 0.219 0.000 -0.000 0.000 3/15246 960.0 0.508 0.508 0.216 0.000 -0.000 0.000 3/15246 970.0 0.502 0.502 0.214 0.000 -0.000 0.000 3/15246 980.0 0.497 0.497 0.212 0.000 -0.000 0.000 3/15246 990.0 0.492 0.492 0.210 0.000 -0.000 0.000 3/15246 1000.0 0.487 0.487 0.208 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 23:04:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|