----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:00:48]------------------------- 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 -2.249864120000000 2.249864120000000 7.634107890000000 b 2.249864120000000 -2.249864120000000 7.634107890000000 c 2.249864120000000 2.249864120000000 -7.634107890000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *2 Ca 0.67122052726895 0.67122052726895 0.00000000000000 40.078 3 Ca 0.32877947273105 0.32877947273105 0.00000000000000 40.078 *4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 5 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 *6 As 0.86299627159978 0.86299627159978 0.00000000000000 74.922 7 As 0.13700372840022 0.13700372840022 0.00000000000000 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.499728240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.499728240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.268215780000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 *3 Ca 0.50000000000000 0.50000000000000 0.17122052726895 40.078 > 2 4 Ca 0.00000000000000 0.00000000000000 0.32877947273105 40.078 > 3 *5 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 4 6 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 7 Ca 0.00000000000000 0.00000000000000 0.67122052726895 40.078 > 2 8 Ca 0.50000000000000 0.50000000000000 0.82877947273105 40.078 > 3 9 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 4 10 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 5 *11 As 0.50000000000000 0.50000000000000 0.36299627159978 74.922 > 6 12 As 0.00000000000000 0.00000000000000 0.13700372840022 74.922 > 7 13 As 0.00000000000000 0.00000000000000 0.86299627159978 74.922 > 6 14 As 0.50000000000000 0.50000000000000 0.63700372840022 74.922 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.499184719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.499184719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.268215780000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 *19 Ca 0.16666666666667 0.16666666666667 0.17122052726895 40.078 > 2 20 Ca 0.50000000000000 0.16666666666667 0.17122052726895 40.078 > 2 21 Ca 0.83333333333333 0.16666666666667 0.17122052726895 40.078 > 2 22 Ca 0.16666666666667 0.50000000000000 0.17122052726895 40.078 > 2 23 Ca 0.50000000000000 0.50000000000000 0.17122052726895 40.078 > 2 24 Ca 0.83333333333333 0.50000000000000 0.17122052726895 40.078 > 2 25 Ca 0.16666666666667 0.83333333333333 0.17122052726895 40.078 > 2 26 Ca 0.50000000000000 0.83333333333333 0.17122052726895 40.078 > 2 27 Ca 0.83333333333333 0.83333333333333 0.17122052726895 40.078 > 2 28 Ca 0.00000000000000 0.00000000000000 0.32877947273105 40.078 > 3 29 Ca 0.33333333333333 0.00000000000000 0.32877947273105 40.078 > 3 30 Ca 0.66666666666667 0.00000000000000 0.32877947273105 40.078 > 3 31 Ca 0.00000000000000 0.33333333333333 0.32877947273105 40.078 > 3 32 Ca 0.33333333333333 0.33333333333333 0.32877947273105 40.078 > 3 33 Ca 0.66666666666667 0.33333333333333 0.32877947273105 40.078 > 3 34 Ca 0.00000000000000 0.66666666666667 0.32877947273105 40.078 > 3 35 Ca 0.33333333333333 0.66666666666667 0.32877947273105 40.078 > 3 36 Ca 0.66666666666667 0.66666666666667 0.32877947273105 40.078 > 3 *37 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 4 38 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 4 39 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 4 40 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 4 41 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 4 42 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 4 43 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 4 44 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 4 45 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 4 46 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 5 47 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 5 48 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 5 49 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 50 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 5 51 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 5 52 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 5 53 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 5 54 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 5 55 Ca 0.00000000000000 0.00000000000000 0.67122052726895 40.078 > 2 56 Ca 0.33333333333333 0.00000000000000 0.67122052726895 40.078 > 2 57 Ca 0.66666666666667 0.00000000000000 0.67122052726895 40.078 > 2 58 Ca 0.00000000000000 0.33333333333333 0.67122052726895 40.078 > 2 59 Ca 0.33333333333333 0.33333333333333 0.67122052726895 40.078 > 2 60 Ca 0.66666666666667 0.33333333333333 0.67122052726895 40.078 > 2 61 Ca 0.00000000000000 0.66666666666667 0.67122052726895 40.078 > 2 62 Ca 0.33333333333333 0.66666666666667 0.67122052726895 40.078 > 2 63 Ca 0.66666666666667 0.66666666666667 0.67122052726895 40.078 > 2 64 Ca 0.16666666666667 0.16666666666667 0.82877947273105 40.078 > 3 65 Ca 0.50000000000000 0.16666666666667 0.82877947273105 40.078 > 3 66 Ca 0.83333333333333 0.16666666666667 0.82877947273105 40.078 > 3 67 Ca 0.16666666666667 0.50000000000000 0.82877947273105 40.078 > 3 68 Ca 0.50000000000000 0.50000000000000 0.82877947273105 40.078 > 3 69 Ca 0.83333333333333 0.50000000000000 0.82877947273105 40.078 > 3 70 Ca 0.16666666666667 0.83333333333333 0.82877947273105 40.078 > 3 71 Ca 0.50000000000000 0.83333333333333 0.82877947273105 40.078 > 3 72 Ca 0.83333333333333 0.83333333333333 0.82877947273105 40.078 > 3 73 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 4 74 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 4 75 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 4 76 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 4 77 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 4 78 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 4 79 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 4 80 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 4 81 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 4 82 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 5 83 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 5 84 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 5 85 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 5 86 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 5 87 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 5 88 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 5 89 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 5 90 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 5 *91 As 0.16666666666667 0.16666666666667 0.36299627159978 74.922 > 6 92 As 0.50000000000000 0.16666666666667 0.36299627159978 74.922 > 6 93 As 0.83333333333333 0.16666666666667 0.36299627159978 74.922 > 6 94 As 0.16666666666667 0.50000000000000 0.36299627159978 74.922 > 6 95 As 0.50000000000000 0.50000000000000 0.36299627159978 74.922 > 6 96 As 0.83333333333333 0.50000000000000 0.36299627159978 74.922 > 6 97 As 0.16666666666667 0.83333333333333 0.36299627159978 74.922 > 6 98 As 0.50000000000000 0.83333333333333 0.36299627159978 74.922 > 6 99 As 0.83333333333333 0.83333333333333 0.36299627159978 74.922 > 6 100 As 0.00000000000000 0.00000000000000 0.13700372840022 74.922 > 7 101 As 0.33333333333333 0.00000000000000 0.13700372840022 74.922 > 7 102 As 0.66666666666667 0.00000000000000 0.13700372840022 74.922 > 7 103 As 0.00000000000000 0.33333333333333 0.13700372840022 74.922 > 7 104 As 0.33333333333333 0.33333333333333 0.13700372840022 74.922 > 7 105 As 0.66666666666667 0.33333333333333 0.13700372840022 74.922 > 7 106 As 0.00000000000000 0.66666666666667 0.13700372840022 74.922 > 7 107 As 0.33333333333333 0.66666666666667 0.13700372840022 74.922 > 7 108 As 0.66666666666667 0.66666666666667 0.13700372840022 74.922 > 7 109 As 0.00000000000000 0.00000000000000 0.86299627159978 74.922 > 6 110 As 0.33333333333333 0.00000000000000 0.86299627159978 74.922 > 6 111 As 0.66666666666667 0.00000000000000 0.86299627159978 74.922 > 6 112 As 0.00000000000000 0.33333333333333 0.86299627159978 74.922 > 6 113 As 0.33333333333333 0.33333333333333 0.86299627159978 74.922 > 6 114 As 0.66666666666667 0.33333333333333 0.86299627159978 74.922 > 6 115 As 0.00000000000000 0.66666666666667 0.86299627159978 74.922 > 6 116 As 0.33333333333333 0.66666666666667 0.86299627159978 74.922 > 6 117 As 0.66666666666667 0.66666666666667 0.86299627159978 74.922 > 6 118 As 0.16666666666667 0.16666666666667 0.63700372840022 74.922 > 7 119 As 0.50000000000000 0.16666666666667 0.63700372840022 74.922 > 7 120 As 0.83333333333333 0.16666666666667 0.63700372840022 74.922 > 7 121 As 0.16666666666667 0.50000000000000 0.63700372840022 74.922 > 7 122 As 0.50000000000000 0.50000000000000 0.63700372840022 74.922 > 7 123 As 0.83333333333333 0.50000000000000 0.63700372840022 74.922 > 7 124 As 0.16666666666667 0.83333333333333 0.63700372840022 74.922 > 7 125 As 0.50000000000000 0.83333333333333 0.63700372840022 74.922 > 7 126 As 0.83333333333333 0.83333333333333 0.63700372840022 74.922 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6455401 0.0000000 0.0000000 0.0000000 9.6455401 0.0000000 0.0000000 0.0000000 7.5715167 -------------------------- Born effective charges -------------------------- 1 O -3.3317875 0.0000000 0.0000000 0.0000000 -3.3317875 0.0000000 0.0000000 0.0000000 -2.7439225 2 Ca 2.5703408 0.0000000 0.0000000 0.0000000 2.5703408 0.0000000 0.0000000 0.0000000 2.2223039 3 Ca 2.5703408 0.0000000 0.0000000 0.0000000 2.5703408 0.0000000 0.0000000 0.0000000 2.2223039 4 Ca 2.8724982 0.0000000 0.0000000 0.0000000 2.0880969 0.0000000 0.0000000 0.0000000 2.1603680 5 Ca 2.0880969 0.0000000 0.0000000 0.0000000 2.8724982 0.0000000 0.0000000 0.0000000 2.1603680 6 As -3.3847446 0.0000000 0.0000000 0.0000000 -3.3847446 0.0000000 0.0000000 0.0000000 -3.0107106 7 As -3.3847446 0.0000000 0.0000000 0.0000000 -3.3847446 0.0000000 0.0000000 0.0000000 -3.0107106 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.289 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.349 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 2026-01-07 23:00:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:54]------------------------- 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 -2.249864120000000 2.249864120000000 7.634107890000000 b 2.249864120000000 -2.249864120000000 7.634107890000000 c 2.249864120000000 2.249864120000000 -7.634107890000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 Ca 0.67122052726895 0.67122052726895 0.00000000000000 40.078 3 Ca 0.32877947273105 0.32877947273105 0.00000000000000 40.078 4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 5 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 6 As 0.86299627159978 0.86299627159978 0.00000000000000 74.922 7 As 0.13700372840022 0.13700372840022 0.00000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.499184719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.499184719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.268215780000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 Ca 0.16666666666667 0.16666666666667 0.17122052726895 40.078 > 19 20 Ca 0.50000000000000 0.16666666666667 0.17122052726895 40.078 > 19 21 Ca 0.83333333333333 0.16666666666667 0.17122052726895 40.078 > 19 22 Ca 0.16666666666667 0.50000000000000 0.17122052726895 40.078 > 19 23 Ca 0.50000000000000 0.50000000000000 0.17122052726895 40.078 > 19 24 Ca 0.83333333333333 0.50000000000000 0.17122052726895 40.078 > 19 25 Ca 0.16666666666667 0.83333333333333 0.17122052726895 40.078 > 19 26 Ca 0.50000000000000 0.83333333333333 0.17122052726895 40.078 > 19 27 Ca 0.83333333333333 0.83333333333333 0.17122052726895 40.078 > 19 28 Ca 0.00000000000000 0.00000000000000 0.32877947273105 40.078 > 28 29 Ca 0.33333333333333 0.00000000000000 0.32877947273105 40.078 > 28 30 Ca 0.66666666666667 0.00000000000000 0.32877947273105 40.078 > 28 31 Ca 0.00000000000000 0.33333333333333 0.32877947273105 40.078 > 28 32 Ca 0.33333333333333 0.33333333333333 0.32877947273105 40.078 > 28 33 Ca 0.66666666666667 0.33333333333333 0.32877947273105 40.078 > 28 34 Ca 0.00000000000000 0.66666666666667 0.32877947273105 40.078 > 28 35 Ca 0.33333333333333 0.66666666666667 0.32877947273105 40.078 > 28 36 Ca 0.66666666666667 0.66666666666667 0.32877947273105 40.078 > 28 37 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 46 47 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 46 48 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 46 49 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 46 50 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 46 51 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 46 52 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 46 53 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 46 54 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 46 55 Ca 0.00000000000000 0.00000000000000 0.67122052726895 40.078 > 19 56 Ca 0.33333333333333 0.00000000000000 0.67122052726895 40.078 > 19 57 Ca 0.66666666666667 0.00000000000000 0.67122052726895 40.078 > 19 58 Ca 0.00000000000000 0.33333333333333 0.67122052726895 40.078 > 19 59 Ca 0.33333333333333 0.33333333333333 0.67122052726895 40.078 > 19 60 Ca 0.66666666666667 0.33333333333333 0.67122052726895 40.078 > 19 61 Ca 0.00000000000000 0.66666666666667 0.67122052726895 40.078 > 19 62 Ca 0.33333333333333 0.66666666666667 0.67122052726895 40.078 > 19 63 Ca 0.66666666666667 0.66666666666667 0.67122052726895 40.078 > 19 64 Ca 0.16666666666667 0.16666666666667 0.82877947273105 40.078 > 28 65 Ca 0.50000000000000 0.16666666666667 0.82877947273105 40.078 > 28 66 Ca 0.83333333333333 0.16666666666667 0.82877947273105 40.078 > 28 67 Ca 0.16666666666667 0.50000000000000 0.82877947273105 40.078 > 28 68 Ca 0.50000000000000 0.50000000000000 0.82877947273105 40.078 > 28 69 Ca 0.83333333333333 0.50000000000000 0.82877947273105 40.078 > 28 70 Ca 0.16666666666667 0.83333333333333 0.82877947273105 40.078 > 28 71 Ca 0.50000000000000 0.83333333333333 0.82877947273105 40.078 > 28 72 Ca 0.83333333333333 0.83333333333333 0.82877947273105 40.078 > 28 73 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 37 74 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 37 75 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 37 76 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 37 77 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 37 78 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 37 79 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 37 80 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 37 81 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 37 82 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 46 83 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 46 84 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 46 85 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 46 86 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 46 87 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 46 88 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 46 89 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 46 90 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 46 91 As 0.16666666666667 0.16666666666667 0.36299627159978 74.922 > 91 92 As 0.50000000000000 0.16666666666667 0.36299627159978 74.922 > 91 93 As 0.83333333333333 0.16666666666667 0.36299627159978 74.922 > 91 94 As 0.16666666666667 0.50000000000000 0.36299627159978 74.922 > 91 95 As 0.50000000000000 0.50000000000000 0.36299627159978 74.922 > 91 96 As 0.83333333333333 0.50000000000000 0.36299627159978 74.922 > 91 97 As 0.16666666666667 0.83333333333333 0.36299627159978 74.922 > 91 98 As 0.50000000000000 0.83333333333333 0.36299627159978 74.922 > 91 99 As 0.83333333333333 0.83333333333333 0.36299627159978 74.922 > 91 100 As 0.00000000000000 0.00000000000000 0.13700372840022 74.922 > 100 101 As 0.33333333333333 0.00000000000000 0.13700372840022 74.922 > 100 102 As 0.66666666666667 0.00000000000000 0.13700372840022 74.922 > 100 103 As 0.00000000000000 0.33333333333333 0.13700372840022 74.922 > 100 104 As 0.33333333333333 0.33333333333333 0.13700372840022 74.922 > 100 105 As 0.66666666666667 0.33333333333333 0.13700372840022 74.922 > 100 106 As 0.00000000000000 0.66666666666667 0.13700372840022 74.922 > 100 107 As 0.33333333333333 0.66666666666667 0.13700372840022 74.922 > 100 108 As 0.66666666666667 0.66666666666667 0.13700372840022 74.922 > 100 109 As 0.00000000000000 0.00000000000000 0.86299627159978 74.922 > 91 110 As 0.33333333333333 0.00000000000000 0.86299627159978 74.922 > 91 111 As 0.66666666666667 0.00000000000000 0.86299627159978 74.922 > 91 112 As 0.00000000000000 0.33333333333333 0.86299627159978 74.922 > 91 113 As 0.33333333333333 0.33333333333333 0.86299627159978 74.922 > 91 114 As 0.66666666666667 0.33333333333333 0.86299627159978 74.922 > 91 115 As 0.00000000000000 0.66666666666667 0.86299627159978 74.922 > 91 116 As 0.33333333333333 0.66666666666667 0.86299627159978 74.922 > 91 117 As 0.66666666666667 0.66666666666667 0.86299627159978 74.922 > 91 118 As 0.16666666666667 0.16666666666667 0.63700372840022 74.922 > 100 119 As 0.50000000000000 0.16666666666667 0.63700372840022 74.922 > 100 120 As 0.83333333333333 0.16666666666667 0.63700372840022 74.922 > 100 121 As 0.16666666666667 0.50000000000000 0.63700372840022 74.922 > 100 122 As 0.50000000000000 0.50000000000000 0.63700372840022 74.922 > 100 123 As 0.83333333333333 0.50000000000000 0.63700372840022 74.922 > 100 124 As 0.16666666666667 0.83333333333333 0.63700372840022 74.922 > 100 125 As 0.50000000000000 0.83333333333333 0.63700372840022 74.922 > 100 126 As 0.83333333333333 0.83333333333333 0.63700372840022 74.922 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6455401 0.0000000 0.0000000 0.0000000 9.6455401 0.0000000 0.0000000 0.0000000 7.5715167 -------------------------- Born effective charges -------------------------- 1 O -3.3317875 0.0000000 0.0000000 0.0000000 -3.3317875 0.0000000 0.0000000 0.0000000 -2.7439225 2 Ca 2.5703408 0.0000000 0.0000000 0.0000000 2.5703408 0.0000000 0.0000000 0.0000000 2.2223039 3 Ca 2.5703408 0.0000000 0.0000000 0.0000000 2.5703408 0.0000000 0.0000000 0.0000000 2.2223039 4 Ca 2.8724982 0.0000000 0.0000000 0.0000000 2.0880969 0.0000000 0.0000000 0.0000000 2.1603680 5 Ca 2.0880969 0.0000000 0.0000000 0.0000000 2.8724982 0.0000000 0.0000000 0.0000000 2.1603680 6 As -3.3847446 0.0000000 0.0000000 0.0000000 -3.3847446 0.0000000 0.0000000 0.0000000 -3.0107106 7 As -3.3847446 0.0000000 0.0000000 0.0000000 -3.3847446 0.0000000 0.0000000 0.0000000 -3.0107106 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:01:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:01:02]------------------------- 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 -2.249864120000000 2.249864120000000 7.634107890000000 b 2.249864120000000 -2.249864120000000 7.634107890000000 c 2.249864120000000 2.249864120000000 -7.634107890000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 Ca 0.67122052726895 0.67122052726895 0.00000000000000 40.078 3 Ca 0.32877947273105 0.32877947273105 0.00000000000000 40.078 4 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 5 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 6 As 0.86299627159978 0.86299627159978 0.00000000000000 74.922 7 As 0.13700372840022 0.13700372840022 0.00000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.499184719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.499184719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.268215780000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 Ca 0.16666666666667 0.16666666666667 0.17122052726895 40.078 > 19 20 Ca 0.50000000000000 0.16666666666667 0.17122052726895 40.078 > 19 21 Ca 0.83333333333333 0.16666666666667 0.17122052726895 40.078 > 19 22 Ca 0.16666666666667 0.50000000000000 0.17122052726895 40.078 > 19 23 Ca 0.50000000000000 0.50000000000000 0.17122052726895 40.078 > 19 24 Ca 0.83333333333333 0.50000000000000 0.17122052726895 40.078 > 19 25 Ca 0.16666666666667 0.83333333333333 0.17122052726895 40.078 > 19 26 Ca 0.50000000000000 0.83333333333333 0.17122052726895 40.078 > 19 27 Ca 0.83333333333333 0.83333333333333 0.17122052726895 40.078 > 19 28 Ca 0.00000000000000 0.00000000000000 0.32877947273105 40.078 > 28 29 Ca 0.33333333333333 0.00000000000000 0.32877947273105 40.078 > 28 30 Ca 0.66666666666667 0.00000000000000 0.32877947273105 40.078 > 28 31 Ca 0.00000000000000 0.33333333333333 0.32877947273105 40.078 > 28 32 Ca 0.33333333333333 0.33333333333333 0.32877947273105 40.078 > 28 33 Ca 0.66666666666667 0.33333333333333 0.32877947273105 40.078 > 28 34 Ca 0.00000000000000 0.66666666666667 0.32877947273105 40.078 > 28 35 Ca 0.33333333333333 0.66666666666667 0.32877947273105 40.078 > 28 36 Ca 0.66666666666667 0.66666666666667 0.32877947273105 40.078 > 28 37 Ca 0.16666666666667 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.83333333333333 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.16666666666667 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.50000000000000 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.83333333333333 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.16666666666667 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.50000000000000 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.83333333333333 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.16666666666667 0.00000000000000 40.078 > 46 47 Ca 0.33333333333333 0.16666666666667 0.00000000000000 40.078 > 46 48 Ca 0.66666666666667 0.16666666666667 0.00000000000000 40.078 > 46 49 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 46 50 Ca 0.33333333333333 0.50000000000000 0.00000000000000 40.078 > 46 51 Ca 0.66666666666667 0.50000000000000 0.00000000000000 40.078 > 46 52 Ca 0.00000000000000 0.83333333333333 0.00000000000000 40.078 > 46 53 Ca 0.33333333333333 0.83333333333333 0.00000000000000 40.078 > 46 54 Ca 0.66666666666667 0.83333333333333 0.00000000000000 40.078 > 46 55 Ca 0.00000000000000 0.00000000000000 0.67122052726895 40.078 > 19 56 Ca 0.33333333333333 0.00000000000000 0.67122052726895 40.078 > 19 57 Ca 0.66666666666667 0.00000000000000 0.67122052726895 40.078 > 19 58 Ca 0.00000000000000 0.33333333333333 0.67122052726895 40.078 > 19 59 Ca 0.33333333333333 0.33333333333333 0.67122052726895 40.078 > 19 60 Ca 0.66666666666667 0.33333333333333 0.67122052726895 40.078 > 19 61 Ca 0.00000000000000 0.66666666666667 0.67122052726895 40.078 > 19 62 Ca 0.33333333333333 0.66666666666667 0.67122052726895 40.078 > 19 63 Ca 0.66666666666667 0.66666666666667 0.67122052726895 40.078 > 19 64 Ca 0.16666666666667 0.16666666666667 0.82877947273105 40.078 > 28 65 Ca 0.50000000000000 0.16666666666667 0.82877947273105 40.078 > 28 66 Ca 0.83333333333333 0.16666666666667 0.82877947273105 40.078 > 28 67 Ca 0.16666666666667 0.50000000000000 0.82877947273105 40.078 > 28 68 Ca 0.50000000000000 0.50000000000000 0.82877947273105 40.078 > 28 69 Ca 0.83333333333333 0.50000000000000 0.82877947273105 40.078 > 28 70 Ca 0.16666666666667 0.83333333333333 0.82877947273105 40.078 > 28 71 Ca 0.50000000000000 0.83333333333333 0.82877947273105 40.078 > 28 72 Ca 0.83333333333333 0.83333333333333 0.82877947273105 40.078 > 28 73 Ca 0.00000000000000 0.16666666666667 0.50000000000000 40.078 > 37 74 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 37 75 Ca 0.66666666666667 0.16666666666667 0.50000000000000 40.078 > 37 76 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 37 77 Ca 0.33333333333333 0.50000000000000 0.50000000000000 40.078 > 37 78 Ca 0.66666666666667 0.50000000000000 0.50000000000000 40.078 > 37 79 Ca 0.00000000000000 0.83333333333333 0.50000000000000 40.078 > 37 80 Ca 0.33333333333333 0.83333333333333 0.50000000000000 40.078 > 37 81 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 37 82 Ca 0.16666666666667 0.00000000000000 0.50000000000000 40.078 > 46 83 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 46 84 Ca 0.83333333333333 0.00000000000000 0.50000000000000 40.078 > 46 85 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 46 86 Ca 0.50000000000000 0.33333333333333 0.50000000000000 40.078 > 46 87 Ca 0.83333333333333 0.33333333333333 0.50000000000000 40.078 > 46 88 Ca 0.16666666666667 0.66666666666667 0.50000000000000 40.078 > 46 89 Ca 0.50000000000000 0.66666666666667 0.50000000000000 40.078 > 46 90 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 46 91 As 0.16666666666667 0.16666666666667 0.36299627159978 74.922 > 91 92 As 0.50000000000000 0.16666666666667 0.36299627159978 74.922 > 91 93 As 0.83333333333333 0.16666666666667 0.36299627159978 74.922 > 91 94 As 0.16666666666667 0.50000000000000 0.36299627159978 74.922 > 91 95 As 0.50000000000000 0.50000000000000 0.36299627159978 74.922 > 91 96 As 0.83333333333333 0.50000000000000 0.36299627159978 74.922 > 91 97 As 0.16666666666667 0.83333333333333 0.36299627159978 74.922 > 91 98 As 0.50000000000000 0.83333333333333 0.36299627159978 74.922 > 91 99 As 0.83333333333333 0.83333333333333 0.36299627159978 74.922 > 91 100 As 0.00000000000000 0.00000000000000 0.13700372840022 74.922 > 100 101 As 0.33333333333333 0.00000000000000 0.13700372840022 74.922 > 100 102 As 0.66666666666667 0.00000000000000 0.13700372840022 74.922 > 100 103 As 0.00000000000000 0.33333333333333 0.13700372840022 74.922 > 100 104 As 0.33333333333333 0.33333333333333 0.13700372840022 74.922 > 100 105 As 0.66666666666667 0.33333333333333 0.13700372840022 74.922 > 100 106 As 0.00000000000000 0.66666666666667 0.13700372840022 74.922 > 100 107 As 0.33333333333333 0.66666666666667 0.13700372840022 74.922 > 100 108 As 0.66666666666667 0.66666666666667 0.13700372840022 74.922 > 100 109 As 0.00000000000000 0.00000000000000 0.86299627159978 74.922 > 91 110 As 0.33333333333333 0.00000000000000 0.86299627159978 74.922 > 91 111 As 0.66666666666667 0.00000000000000 0.86299627159978 74.922 > 91 112 As 0.00000000000000 0.33333333333333 0.86299627159978 74.922 > 91 113 As 0.33333333333333 0.33333333333333 0.86299627159978 74.922 > 91 114 As 0.66666666666667 0.33333333333333 0.86299627159978 74.922 > 91 115 As 0.00000000000000 0.66666666666667 0.86299627159978 74.922 > 91 116 As 0.33333333333333 0.66666666666667 0.86299627159978 74.922 > 91 117 As 0.66666666666667 0.66666666666667 0.86299627159978 74.922 > 91 118 As 0.16666666666667 0.16666666666667 0.63700372840022 74.922 > 100 119 As 0.50000000000000 0.16666666666667 0.63700372840022 74.922 > 100 120 As 0.83333333333333 0.16666666666667 0.63700372840022 74.922 > 100 121 As 0.16666666666667 0.50000000000000 0.63700372840022 74.922 > 100 122 As 0.50000000000000 0.50000000000000 0.63700372840022 74.922 > 100 123 As 0.83333333333333 0.50000000000000 0.63700372840022 74.922 > 100 124 As 0.16666666666667 0.83333333333333 0.63700372840022 74.922 > 100 125 As 0.50000000000000 0.83333333333333 0.63700372840022 74.922 > 100 126 As 0.83333333333333 0.83333333333333 0.63700372840022 74.922 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.6455401 0.0000000 0.0000000 0.0000000 9.6455401 0.0000000 0.0000000 0.0000000 7.5715167 -------------------------- Born effective charges -------------------------- 1 O -3.3317875 0.0000000 0.0000000 0.0000000 -3.3317875 0.0000000 0.0000000 0.0000000 -2.7439225 2 Ca 2.5703408 0.0000000 0.0000000 0.0000000 2.5703408 0.0000000 0.0000000 0.0000000 2.2223039 3 Ca 2.5703408 0.0000000 0.0000000 0.0000000 2.5703408 0.0000000 0.0000000 0.0000000 2.2223039 4 Ca 2.8724982 0.0000000 0.0000000 0.0000000 2.0880969 0.0000000 0.0000000 0.0000000 2.1603680 5 Ca 2.0880969 0.0000000 0.0000000 0.0000000 2.8724982 0.0000000 0.0000000 0.0000000 2.1603680 6 As -3.3847446 0.0000000 0.0000000 0.0000000 -3.3847446 0.0000000 0.0000000 0.0000000 -3.0107106 7 As -3.3847446 0.0000000 0.0000000 0.0000000 -3.3847446 0.0000000 0.0000000 0.0000000 -3.0107106 ---------------------------------------------------------------------------- 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: 0.77, Number of G-points: 311, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.967 ( 0.000 0.000 0.000) 0.000 7.469 ( 0.000 0.000 0.000) 0.000 7.469 ( 0.000 0.000 0.000) 0.000 8.923 ( 0.000 0.000 0.000) 0.000 12.627 ( 0.000 0.000 0.000) 0.000 12.627 ( 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: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 22.169 22.169 0.000) 31.352 1.055 ( 24.869 24.869 0.000) 35.169 1.596 ( 35.179 35.179 0.000) 49.751 2.506 ( -13.787 -13.787 0.000) 19.498 3.042 ( 4.306 4.306 0.000) 6.089 3.106 ( 2.581 2.581 0.000) 3.650 3.602 ( -6.797 -6.797 0.000) 9.612 3.712 ( 10.120 10.120 0.000) 14.312 3.825 ( 0.125 0.125 0.000) 0.176 3.992 ( 7.527 7.527 0.000) 10.645 4.293 ( -1.156 -1.156 0.000) 1.635 4.498 ( 11.846 11.846 0.000) 16.752 4.902 ( -4.257 -4.257 0.000) 6.021 5.361 ( 0.918 0.918 0.000) 1.299 5.442 ( 4.566 4.566 0.000) 6.458 6.013 ( 3.804 3.804 0.000) 5.379 7.484 ( 0.187 0.187 0.000) 0.264 8.235 ( 11.210 11.210 0.000) 15.853 8.746 ( -8.543 -8.543 0.000) 12.082 12.707 ( 4.042 4.042 0.000) 5.716 13.732 ( 6.977 6.977 0.000) 9.867 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 12.354 12.354 0.000) 17.472 1.972 ( 20.186 20.186 0.000) 28.547 2.153 ( 0.372 0.372 0.000) 0.526 2.738 ( 21.239 21.239 0.000) 30.036 3.130 ( -2.733 -2.733 0.000) 3.866 3.172 ( 1.030 1.030 0.000) 1.456 3.493 ( 2.244 2.244 0.000) 3.174 3.630 ( -4.706 -4.706 0.000) 6.656 4.195 ( 8.780 8.780 0.000) 12.417 4.206 ( -3.610 -3.610 0.000) 5.105 4.246 ( 2.860 2.860 0.000) 4.045 4.705 ( -4.793 -4.793 0.000) 6.779 4.958 ( 10.332 10.332 0.000) 14.612 5.432 ( 2.604 2.604 0.000) 3.682 5.597 ( 2.304 2.304 0.000) 3.258 6.458 ( 18.459 18.459 0.000) 26.105 7.435 ( -2.879 -2.879 0.000) 4.071 8.266 ( -14.631 -14.631 0.000) 20.692 8.834 ( 18.013 18.013 0.000) 25.475 12.954 ( 8.038 8.038 0.000) 11.367 14.043 ( 7.182 7.182 0.000) 10.156 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 4.207 4.207 0.000) 5.950 2.558 ( 12.856 12.856 0.000) 18.181 2.655 ( 12.890 12.890 0.000) 18.229 2.967 ( -4.312 -4.312 0.000) 6.098 3.099 ( -4.201 -4.201 0.000) 5.941 3.360 ( 10.265 10.265 0.000) 14.517 3.471 ( -2.168 -2.168 0.000) 3.066 3.660 ( 4.644 4.644 0.000) 6.568 3.954 ( -9.024 -9.024 0.000) 12.761 4.180 ( -4.861 -4.861 0.000) 6.874 4.443 ( 3.662 3.662 0.000) 5.179 4.538 ( -4.030 -4.030 0.000) 5.700 5.302 ( 6.493 6.493 0.000) 9.183 5.549 ( 2.546 2.546 0.000) 3.601 5.650 ( 0.487 0.487 0.000) 0.688 7.270 ( -4.742 -4.742 0.000) 6.707 7.274 ( 18.705 18.705 0.000) 26.453 7.624 ( -16.167 -16.167 0.000) 22.864 9.689 ( 24.221 24.221 0.000) 34.253 13.331 ( 10.180 10.180 0.000) 14.396 14.243 ( 2.266 2.266 0.000) 3.205 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -1.677 -1.677 0.000) 2.372 2.780 ( -8.435 -8.435 0.000) 11.928 2.812 ( -3.204 -3.204 0.000) 4.531 2.981 ( -1.722 -1.722 0.000) 2.435 3.053 ( 11.993 11.993 0.000) 16.961 3.505 ( 3.319 3.319 0.000) 4.693 3.620 ( 3.265 3.265 0.000) 4.617 3.629 ( -3.137 -3.137 0.000) 4.437 3.821 ( 3.114 3.114 0.000) 4.404 3.968 ( -4.724 -4.724 0.000) 6.681 4.345 ( -5.332 -5.332 0.000) 7.541 4.523 ( 0.710 0.710 0.000) 1.005 5.484 ( 2.763 2.763 0.000) 3.907 5.570 ( -2.250 -2.250 0.000) 3.182 5.638 ( -0.989 -0.989 0.000) 1.399 7.056 ( -10.665 -10.665 0.000) 15.082 7.088 ( -4.015 -4.015 0.000) 5.678 7.851 ( 9.879 9.879 0.000) 13.971 10.715 ( 24.720 24.720 0.000) 34.959 13.733 ( 9.072 9.072 0.000) 12.830 14.223 ( -2.908 -2.908 0.000) 4.112 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -3.310 -3.310 0.000) 4.681 2.364 ( -8.109 -8.109 0.000) 11.467 2.720 ( -1.216 -1.216 0.000) 1.720 2.845 ( -2.412 -2.412 0.000) 3.410 3.477 ( 7.441 7.441 0.000) 10.524 3.627 ( 1.348 1.348 0.000) 1.906 3.666 ( 1.721 1.721 0.000) 2.433 3.682 ( 0.528 0.528 0.000) 0.746 3.833 ( -1.915 -1.915 0.000) 2.708 3.905 ( 1.033 1.033 0.000) 1.461 4.163 ( -2.777 -2.777 0.000) 3.927 4.532 ( 0.019 0.019 0.000) 0.027 5.401 ( -4.074 -4.074 0.000) 5.762 5.547 ( 0.625 0.625 0.000) 0.884 5.594 ( -0.784 -0.784 0.000) 1.109 6.804 ( -2.433 -2.433 0.000) 3.441 6.966 ( -1.700 -1.700 0.000) 2.405 8.104 ( 2.987 2.987 0.000) 4.224 11.500 ( 11.582 11.582 0.000) 16.379 14.006 ( 3.753 3.753 0.000) 5.308 14.073 ( -3.142 -3.142 0.000) 4.443 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -0.000 -0.920 -2.760) 2.909 2.420 ( 0.000 19.008 5.789) 19.870 2.562 ( 0.000 17.203 -2.412) 17.371 2.964 ( 0.000 -0.369 3.293) 3.314 3.051 ( -0.000 0.311 -2.215) 2.237 3.163 ( 0.000 -0.186 2.464) 2.471 3.637 ( -0.000 -3.680 -4.525) 5.832 3.728 ( 0.000 9.712 7.692) 12.389 3.874 ( -0.000 9.076 -7.473) 11.757 4.353 ( -0.000 -5.189 -4.907) 7.142 4.771 ( -0.000 2.481 -3.337) 4.158 4.889 ( 0.000 5.026 15.411) 16.210 5.238 ( 0.000 17.556 -0.029) 17.556 5.630 ( -0.000 3.279 -8.064) 8.705 6.164 ( 0.000 14.351 8.694) 16.779 6.544 ( 0.000 6.774 5.222) 8.553 6.878 ( -0.000 -13.108 0.347) 13.113 7.776 ( -0.000 -21.760 -5.028) 22.333 9.476 ( 0.000 23.777 -1.723) 23.839 12.828 ( 0.000 2.638 0.020) 2.638 14.424 ( -0.000 8.527 -4.426) 9.607 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.35 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 7.023 1.243 0.293) 7.138 2.614 ( -5.500 -2.515 -4.336) 7.442 2.822 ( 5.968 11.366 2.436) 13.067 3.059 ( 0.678 3.047 -0.396) 3.146 3.092 ( -1.794 4.333 2.826) 5.476 3.248 ( 8.305 -1.866 4.672) 9.710 3.551 ( -0.501 2.224 -5.752) 6.187 3.727 ( 1.785 -6.325 -7.420) 9.912 4.064 ( -2.227 5.584 6.427) 8.801 4.232 ( -6.624 -0.289 -3.680) 7.583 4.783 ( 2.417 -2.721 8.144) 8.920 4.931 ( -6.798 4.093 0.795) 7.975 5.265 ( -17.145 1.848 7.640) 18.861 5.676 ( -1.221 3.640 -13.715) 14.242 6.549 ( 2.378 17.641 8.654) 19.793 6.712 ( 9.754 5.404 0.982) 11.194 6.889 ( 15.255 -7.002 -0.584) 16.795 7.292 ( -4.784 -18.934 -4.778) 20.105 9.820 ( 1.413 8.591 -0.404) 8.716 13.025 ( 14.504 1.721 0.021) 14.606 14.473 ( -4.522 1.119 -1.330) 4.844 ======================= Grid point 13 (9/84) ======================= q-point: (-0.65 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 8.185 -3.158 0.157) 8.774 2.417 ( -6.278 -3.157 1.065) 7.108 2.980 ( 2.766 -6.051 -2.327) 7.048 3.081 ( 1.905 -1.930 0.442) 2.748 3.156 ( 3.938 4.948 -0.380) 6.336 3.362 ( 4.713 -3.014 7.347) 9.234 3.594 ( 3.137 -4.571 -5.634) 7.904 3.728 ( -1.824 5.072 -7.389) 9.146 3.984 ( -7.150 1.767 2.997) 7.952 4.100 ( -7.829 1.069 -2.503) 8.288 4.573 ( -16.716 -2.656 -0.188) 16.927 4.906 ( 8.530 -2.077 8.476) 12.204 5.036 ( -5.972 -0.414 7.004) 9.214 5.712 ( -3.447 4.429 -15.328) 16.323 6.535 ( -17.401 -8.171 -2.593) 19.398 6.961 ( 6.499 2.340 2.152) 7.235 7.009 ( 3.324 6.097 2.411) 7.351 7.301 ( 17.281 -0.088 1.717) 17.366 9.966 ( 15.923 -8.797 0.401) 18.196 13.381 ( 18.686 -3.321 -0.101) 18.979 14.340 ( -5.753 -1.751 0.644) 6.048 ======================= Grid point 14 (10/84) ======================= q-point: (-0.65 -0.02 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 6.628 -8.300 -3.896) 11.314 2.267 ( -7.340 2.722 8.673) 11.684 2.948 ( 3.810 -5.196 -3.270) 7.226 3.005 ( 2.585 -7.581 -3.243) 8.642 3.225 ( -0.232 -2.110 4.233) 4.735 3.355 ( 4.690 -2.840 1.070) 5.587 3.672 ( 1.972 4.518 3.633) 6.124 3.724 ( 2.872 0.734 -7.185) 7.773 3.918 ( -11.967 2.988 -1.712) 12.453 3.993 ( 0.175 -1.747 -9.983) 10.137 4.300 ( -7.044 1.050 6.596) 9.707 4.916 ( -4.451 0.896 2.444) 5.156 5.160 ( 12.234 2.608 5.345) 13.603 5.716 ( -4.893 4.384 -13.307) 14.840 5.976 ( -13.368 -9.832 -3.429) 16.945 7.130 ( -6.544 11.786 4.682) 14.270 7.155 ( -2.315 6.741 0.957) 7.191 7.509 ( 14.096 -10.536 2.407) 17.762 10.124 ( 28.828 -22.605 1.019) 36.648 13.548 ( 11.953 -10.044 -0.405) 15.618 14.256 ( -0.348 -0.321 0.281) 0.551 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.35 -0.02 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -8.509 -1.505 -3.547) 9.340 2.126 ( -20.220 11.901 7.814) 24.729 2.272 ( -10.127 4.581 8.223) 13.826 2.938 ( 3.027 -5.114 -7.210) 9.344 3.113 ( -1.102 7.264 -3.107) 7.977 3.195 ( -17.769 3.659 9.841) 20.639 3.391 ( -7.537 6.089 1.692) 9.836 3.613 ( 1.626 -4.569 -4.066) 6.329 3.799 ( -3.793 0.709 -6.075) 7.197 4.404 ( -0.648 -6.468 0.214) 6.504 4.654 ( -2.788 1.572 -0.571) 3.251 4.786 ( -6.191 0.466 -4.324) 7.566 4.936 ( -9.242 0.932 6.999) 11.630 5.529 ( -7.509 2.986 -1.655) 8.249 5.880 ( -12.198 -3.414 8.685) 15.359 6.471 ( -5.931 8.284 7.361) 12.570 7.258 ( 8.871 8.365 0.125) 12.193 8.130 ( 20.758 -8.225 -2.245) 22.440 8.980 ( -26.390 5.734 -3.956) 27.294 12.874 ( -4.611 9.810 -0.093) 10.840 14.165 ( -14.177 -0.659 -5.742) 15.310 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.35 -0.02 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -8.318 8.318 1.879) 11.913 2.073 ( -18.002 18.002 8.561) 26.860 2.232 ( -3.353 3.353 7.005) 8.459 2.919 ( 4.488 -4.488 -10.940) 12.648 2.925 ( -17.979 17.979 15.524) 29.791 3.211 ( -3.995 3.995 -2.436) 6.152 3.431 ( 1.529 -1.529 -17.874) 18.004 3.626 ( -2.014 2.014 10.050) 10.445 3.786 ( -5.084 5.084 -9.527) 11.936 4.223 ( 3.696 -3.696 1.398) 5.410 4.597 ( -3.150 3.150 -1.248) 4.627 4.746 ( 1.119 -1.119 7.944) 8.100 4.923 ( -10.052 10.052 -3.012) 14.532 5.482 ( -5.993 5.993 5.131) 9.907 5.663 ( -1.760 1.760 5.173) 5.741 6.537 ( -12.183 12.183 7.903) 18.955 7.429 ( 2.794 -2.794 -0.525) 3.986 8.259 ( 15.677 -15.677 -0.637) 22.180 8.772 ( -18.151 18.151 -5.355) 26.222 12.948 ( -8.069 8.069 -0.470) 11.422 13.975 ( -9.343 9.343 -5.427) 14.284 ======================= Grid point 22 (13/84) ======================= q-point: (-0.30 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 0.000 -10.516 4.434) 11.413 1.991 ( -0.000 -23.245 -9.014) 24.932 2.228 ( -0.000 -6.762 -8.120) 10.567 3.014 ( 0.000 -1.132 3.157) 3.354 3.027 ( 0.000 -1.883 3.257) 3.762 3.144 ( -0.000 -1.860 -3.059) 3.580 3.301 ( -0.000 -23.235 -9.156) 24.974 3.707 ( 0.000 3.109 5.406) 6.236 3.772 ( 0.000 -5.686 6.938) 8.970 4.459 ( 0.000 3.141 3.884) 4.995 4.612 ( -0.000 -10.009 0.732) 10.036 4.849 ( -0.000 -0.575 -6.458) 6.484 4.883 ( -0.000 -16.686 -0.337) 16.689 5.492 ( 0.000 -11.326 8.118) 13.935 5.908 ( -0.000 -10.041 -8.898) 13.416 6.431 ( -0.000 -3.856 -12.160) 12.756 7.131 ( 0.000 11.321 -0.457) 11.331 8.215 ( 0.000 21.247 1.905) 21.332 8.933 ( -0.000 -27.948 3.792) 28.204 12.766 ( -0.000 -3.398 -0.082) 3.399 14.176 ( 0.000 -15.800 7.107) 17.325 ======================= Grid point 23 (14/84) ======================= q-point: (-0.30 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 6.763 -19.663 -8.911) 22.623 1.702 ( 17.037 -21.524 -11.976) 29.950 2.265 ( -4.751 5.422 -2.331) 7.577 2.626 ( 10.450 -29.552 -20.038) 37.203 3.005 ( -3.625 1.103 7.220) 8.154 3.090 ( 6.578 -0.672 3.797) 7.625 3.378 ( 8.043 0.569 14.691) 16.758 3.609 ( -1.213 -2.852 -1.007) 3.259 3.720 ( -0.371 -2.442 5.081) 5.649 4.309 ( -3.042 -4.494 -4.384) 6.976 4.561 ( -0.816 -13.682 -1.548) 13.794 4.653 ( 11.078 -3.041 4.778) 12.442 4.829 ( -2.085 -0.903 -1.262) 2.599 5.305 ( 9.878 -14.224 5.787) 18.259 5.699 ( -3.969 -5.307 -5.153) 8.394 6.400 ( 0.782 -0.082 -19.933) 19.949 7.413 ( 4.741 6.080 0.130) 7.711 8.415 ( 3.962 -10.936 5.824) 13.008 8.602 ( -4.856 8.123 -2.220) 9.721 12.785 ( 7.412 -4.131 0.192) 8.488 13.834 ( 4.132 -17.872 9.485) 20.651 ======================= Grid point 26 (15/84) ======================= q-point: (-0.30 -0.03 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 2.450 2.430 1.785) 3.886 2.501 ( 15.638 6.716 -3.607) 17.397 2.567 ( 13.911 1.507 1.120) 14.037 2.902 ( 1.915 -3.704 -1.342) 4.380 3.120 ( -0.634 5.758 1.977) 6.121 3.280 ( -0.767 8.608 -4.784) 9.878 3.555 ( -1.479 -5.647 7.621) 9.600 3.730 ( 10.803 0.000 -9.691) 14.513 3.875 ( 6.796 -1.267 7.148) 9.944 4.313 ( -6.464 -4.269 2.568) 8.161 4.791 ( 6.676 -8.571 -6.671) 12.749 4.831 ( 0.908 5.878 3.227) 6.766 5.145 ( 9.365 -8.362 -6.662) 14.213 5.618 ( 2.541 -0.953 6.015) 6.599 6.185 ( 17.348 -1.609 -10.550) 20.367 6.596 ( 5.944 11.271 -1.215) 12.800 7.068 ( -9.594 13.220 0.076) 16.335 7.703 ( -21.110 -7.002 4.862) 22.766 9.493 ( 22.465 3.111 1.779) 22.749 12.964 ( 4.035 12.353 -0.004) 12.995 14.387 ( 7.591 -3.295 3.612) 9.029 ======================= Grid point 27 (16/84) ======================= q-point: (-0.30 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 4.659 5.306 -1.921) 7.318 2.514 ( -5.100 -3.744 7.040) 9.465 2.936 ( 9.758 3.616 -1.416) 10.502 3.034 ( 6.079 2.752 -3.781) 7.670 3.153 ( -4.032 3.178 -0.398) 5.149 3.414 ( -1.964 6.907 -8.699) 11.280 3.555 ( 5.930 0.766 8.743) 10.592 3.733 ( -3.376 -0.936 6.519) 7.400 4.008 ( 8.493 -6.297 -2.211) 10.802 4.017 ( -5.593 -11.022 -2.336) 12.579 4.605 ( -0.290 -14.632 2.214) 14.802 4.968 ( -3.616 6.466 -5.090) 8.988 5.017 ( 2.253 -6.813 -8.769) 11.330 5.635 ( 2.978 -2.542 11.126) 11.794 6.402 ( 15.580 -12.815 -8.577) 21.921 6.985 ( 0.386 10.595 0.351) 10.608 7.108 ( -15.000 -3.214 5.308) 16.232 7.319 ( -1.763 16.223 -0.370) 16.322 9.975 ( 7.745 15.776 0.392) 17.579 13.378 ( 3.508 18.560 -0.099) 18.889 14.356 ( 0.247 -6.577 0.669) 6.616 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.70 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 1.633 -5.762 -7.678) 9.738 2.351 ( -6.502 0.969 8.508) 10.752 3.011 ( -1.501 -9.475 0.254) 9.597 3.118 ( -2.001 7.799 0.081) 8.052 3.217 ( 2.023 1.412 -2.829) 3.753 3.446 ( -5.675 3.615 -3.850) 7.752 3.611 ( 0.865 -0.200 -1.711) 1.928 3.702 ( 0.765 1.505 6.563) 6.777 3.801 ( 7.659 -8.057 5.633) 12.462 4.023 ( 0.065 -0.916 0.752) 1.187 4.311 ( -1.930 -9.933 -1.251) 10.196 4.879 ( 2.287 -7.049 -7.006) 10.198 5.132 ( -0.387 10.381 -2.751) 10.747 5.634 ( 3.510 -3.985 11.028) 12.240 6.144 ( -4.137 -20.150 0.378) 20.574 6.929 ( 4.682 -3.589 -3.052) 6.642 7.081 ( 1.862 -0.434 0.030) 1.912 7.663 ( -4.403 16.732 -1.004) 17.331 10.451 ( -8.688 30.145 -0.223) 31.373 13.720 ( -5.573 13.813 0.209) 14.896 14.227 ( 2.056 -5.023 -0.055) 5.428 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.70 -0.03 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 5.057 -5.057 -10.945) 13.074 2.297 ( -4.512 4.512 9.521) 11.461 2.818 ( 9.784 -9.784 0.685) 13.853 3.183 ( -8.518 8.518 1.074) 12.094 3.239 ( -1.987 1.987 -5.367) 6.058 3.433 ( -3.194 3.194 1.612) 4.796 3.713 ( 1.526 -1.526 -2.512) 3.312 3.732 ( 4.124 -4.124 4.313) 7.254 3.758 ( -0.322 0.322 4.087) 4.112 4.007 ( -1.383 1.383 7.756) 7.999 4.186 ( 4.366 -4.366 -6.091) 8.673 4.824 ( 4.632 -4.632 -1.318) 6.682 5.329 ( -2.964 2.964 -5.154) 6.643 5.618 ( 4.126 -4.126 9.856) 11.454 5.780 ( 4.277 -4.277 2.006) 6.372 6.960 ( 7.477 -7.477 -3.813) 11.241 7.090 ( 4.123 -4.123 0.059) 5.831 7.784 ( -11.327 11.327 -1.953) 16.138 10.699 ( -25.511 25.511 -0.441) 36.080 13.753 ( -8.884 8.884 0.552) 12.576 14.234 ( 2.543 -2.543 0.301) 3.608 ======================= Grid point 33 (19/84) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.000 33.419 0.000) 33.419 0.685 ( 0.000 33.122 0.000) 33.122 1.205 ( 0.000 56.743 0.000) 56.743 2.694 ( -0.000 -19.402 -0.000) 19.402 2.961 ( 0.000 2.540 0.000) 2.540 3.047 ( 0.000 0.521 0.000) 0.521 3.555 ( 0.000 12.971 0.000) 12.971 3.697 ( -0.000 -4.411 -0.000) 4.411 3.844 ( 0.000 2.751 0.000) 2.751 3.860 ( -0.000 -1.096 -0.000) 1.096 4.349 ( 0.000 14.591 0.000) 14.591 4.382 ( 0.000 6.543 0.000) 6.543 4.947 ( -0.000 -4.789 -0.000) 4.789 5.355 ( 0.000 1.313 0.000) 1.313 5.446 ( 0.000 9.714 0.000) 9.714 5.979 ( 0.000 1.599 0.000) 1.599 7.432 ( -0.000 -3.741 -0.000) 3.741 8.118 ( 0.000 12.088 0.000) 12.088 8.834 ( -0.000 -8.618 -0.000) 8.618 12.646 ( 0.000 1.811 0.000) 1.811 13.685 ( 0.000 10.353 0.000) 10.353 ======================= Grid point 34 (20/84) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 10.058 26.886 0.000) 28.706 1.557 ( 19.357 24.694 0.000) 31.376 2.244 ( -7.108 -10.794 -0.000) 12.925 2.380 ( 12.821 38.371 0.000) 40.456 3.107 ( 5.336 2.478 -0.000) 5.883 3.124 ( 3.451 -0.668 -0.000) 3.515 3.424 ( 2.763 -8.990 -0.000) 9.405 3.752 ( -6.138 -1.853 0.000) 6.412 4.007 ( 8.527 -1.619 -0.000) 8.680 4.061 ( 4.290 16.386 0.000) 16.938 4.471 ( -10.300 13.524 0.000) 17.000 4.729 ( 10.379 9.204 -0.000) 13.872 4.788 ( -2.832 -6.370 -0.000) 6.971 5.422 ( -0.431 6.139 0.000) 6.154 5.592 ( -2.593 7.766 0.000) 8.188 6.156 ( 9.806 10.449 0.000) 14.330 7.414 ( 5.278 -6.226 -0.000) 8.162 8.502 ( -8.319 -15.114 -0.000) 17.252 8.557 ( 9.046 20.238 0.000) 22.168 12.788 ( 7.725 4.102 -0.000) 8.747 13.958 ( 1.183 13.859 0.000) 13.909 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( -0.302 6.248 0.000) 6.255 2.318 ( 10.414 14.552 0.000) 17.895 2.355 ( 16.294 17.641 0.000) 24.014 3.035 ( -2.458 -6.203 -0.000) 6.673 3.142 ( 2.521 6.902 0.000) 7.348 3.207 ( 2.875 13.818 0.000) 14.114 3.457 ( 6.934 -4.387 -0.000) 8.205 3.607 ( -2.822 1.134 0.000) 3.041 4.020 ( 1.392 -7.022 -0.000) 7.159 4.361 ( -12.275 -1.730 0.000) 12.396 4.389 ( 1.756 9.528 0.000) 9.689 4.661 ( -7.790 2.489 0.000) 8.178 5.072 ( 13.006 0.802 -0.000) 13.031 5.585 ( -3.136 12.679 0.000) 13.061 5.659 ( -1.577 3.581 0.000) 3.913 6.808 ( 24.361 13.983 -0.000) 28.088 7.348 ( -0.409 -4.316 -0.000) 4.335 7.931 ( -13.675 -17.998 -0.000) 22.604 9.256 ( 17.155 22.746 0.000) 28.490 13.109 ( 11.876 7.529 -0.000) 14.062 14.210 ( 0.223 8.155 0.000) 8.158 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 0.117 4.666 0.000) 4.667 2.791 ( 9.265 5.030 -0.000) 10.542 2.873 ( 4.556 8.881 0.000) 9.981 2.881 ( 0.012 0.316 0.000) 0.316 3.025 ( -6.455 -2.482 0.000) 6.916 3.445 ( 2.601 -0.272 -0.000) 2.615 3.580 ( 0.759 10.826 0.000) 10.852 3.729 ( 5.670 2.622 -0.000) 6.247 3.769 ( -9.665 -7.493 0.000) 12.229 4.064 ( -5.286 -7.258 -0.000) 8.979 4.488 ( -9.389 -1.918 0.000) 9.583 4.530 ( -1.173 4.746 0.000) 4.888 5.281 ( 11.922 -5.004 -0.000) 12.930 5.675 ( -2.613 1.934 0.000) 3.251 5.741 ( -9.081 13.077 0.000) 15.921 7.151 ( -0.400 -5.156 -0.000) 5.171 7.298 ( -12.879 -15.638 -0.000) 20.258 7.579 ( 16.142 10.155 -0.000) 19.070 10.161 ( 27.622 20.646 -0.000) 34.485 13.534 ( 11.376 10.009 -0.000) 15.153 14.267 ( -2.222 -0.441 0.000) 2.266 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( -6.378 -2.030 0.000) 6.693 2.649 ( -18.153 -3.569 0.000) 18.500 2.723 ( 0.954 -5.553 -0.000) 5.635 2.955 ( -7.085 0.814 0.000) 7.131 3.265 ( 12.388 8.015 -0.000) 14.755 3.555 ( 4.873 0.555 -0.000) 4.904 3.612 ( 2.257 0.640 -0.000) 2.346 3.702 ( -2.157 3.986 0.000) 4.532 3.876 ( 2.511 3.447 0.000) 4.265 3.878 ( -2.292 -3.724 -0.000) 4.373 4.251 ( -6.324 -4.339 0.000) 7.669 4.567 ( -2.992 3.753 0.000) 4.800 5.358 ( 7.378 -6.513 -0.000) 9.842 5.638 ( -3.437 1.070 0.000) 3.600 5.694 ( -13.630 5.925 0.000) 14.862 6.883 ( -5.299 -6.000 -0.000) 8.005 7.025 ( -3.636 -1.721 0.000) 4.023 7.970 ( 10.259 1.997 -0.000) 10.451 11.077 ( 28.313 9.560 -0.000) 29.883 13.912 ( 6.415 7.895 0.000) 10.172 14.137 ( -3.474 -4.965 -0.000) 6.060 ======================= Grid point 38 (24/84) ======================= q-point: ( 0.05 0.95 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -2.164 2.164 0.000) 3.060 2.364 ( -8.265 8.265 0.000) 11.688 2.674 ( 3.284 -3.284 -0.000) 4.644 2.881 ( -5.569 5.569 0.000) 7.876 3.549 ( 1.347 -1.347 -0.000) 1.905 3.563 ( 6.224 -6.224 -0.000) 8.801 3.685 ( -0.056 0.056 0.000) 0.079 3.701 ( -1.237 1.237 0.000) 1.749 3.814 ( -0.194 0.194 0.000) 0.274 3.946 ( -2.618 2.618 0.000) 3.702 4.129 ( 0.488 -0.488 -0.000) 0.690 4.576 ( -4.084 4.084 0.000) 5.775 5.346 ( 1.042 -1.042 -0.000) 1.473 5.585 ( -3.052 3.052 0.000) 4.316 5.608 ( -2.248 2.248 0.000) 3.180 6.789 ( -0.915 0.915 0.000) 1.294 6.966 ( -1.695 1.695 0.000) 2.398 8.091 ( 4.218 -4.218 -0.000) 5.966 11.498 ( 11.768 -11.768 -0.000) 16.643 14.007 ( 3.141 -3.141 -0.000) 4.442 14.083 ( -3.487 3.487 0.000) 4.932 ======================= Grid point 45 (25/84) ======================= q-point: ( 0.39 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -0.000 -0.462 -0.020) 0.462 2.691 ( -0.000 -2.830 -3.851) 4.779 2.749 ( 0.000 12.997 2.956) 13.329 3.026 ( -0.000 -3.174 -2.161) 3.840 3.143 ( 0.000 -1.116 1.752) 2.077 3.149 ( 0.000 16.152 5.984) 17.225 3.566 ( -0.000 -3.137 -2.125) 3.789 3.691 ( -0.000 -7.604 -11.025) 13.393 4.088 ( 0.000 6.453 7.269) 9.720 4.297 ( -0.000 -0.156 -5.503) 5.505 4.744 ( 0.000 -3.271 7.512) 8.193 5.003 ( 0.000 4.460 8.545) 9.638 5.533 ( 0.000 9.367 -0.088) 9.368 5.671 ( -0.000 1.311 -10.505) 10.587 6.400 ( 0.000 7.089 -0.420) 7.102 6.648 ( -0.000 -7.603 0.163) 7.605 6.744 ( 0.000 14.500 9.507) 17.339 7.346 ( -0.000 -20.521 -5.861) 21.341 9.823 ( 0.000 9.165 -0.370) 9.172 12.866 ( 0.000 0.988 0.000) 0.988 14.521 ( -0.000 1.264 -1.618) 2.054 ======================= Grid point 46 (26/84) ======================= q-point: (-0.61 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 8.193 -2.893 1.372) 8.797 2.532 ( -4.748 -4.484 2.670) 7.055 2.885 ( 5.409 -7.578 -2.987) 9.777 3.043 ( 3.421 2.449 -0.455) 4.232 3.175 ( -3.859 -2.758 -1.711) 5.042 3.272 ( 0.592 5.590 3.854) 6.815 3.538 ( 1.852 -9.225 -7.751) 12.190 3.687 ( 5.769 8.398 -3.422) 10.748 4.087 ( -3.874 -2.149 6.250) 7.660 4.242 ( -4.509 -0.517 -5.465) 7.104 4.722 ( 4.798 -3.097 10.995) 12.390 4.953 ( -11.323 -2.128 -0.741) 11.545 5.226 ( -15.631 -4.993 8.903) 18.669 5.752 ( 0.391 2.925 -15.878) 16.150 6.672 ( 15.693 -7.325 -3.221) 17.615 6.786 ( 0.000 -7.517 -5.450) 9.285 6.868 ( 5.569 7.285 1.476) 9.287 7.136 ( -0.525 12.981 9.101) 15.863 9.810 ( 1.400 -9.776 0.483) 9.888 13.026 ( 14.561 -1.685 -0.022) 14.658 14.442 ( -3.894 -4.128 1.277) 5.817 ======================= Grid point 47 (27/84) ======================= q-point: (-0.61 -0.06 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 7.502 -9.179 -0.161) 11.856 2.401 ( -4.642 0.912 6.340) 7.911 2.805 ( 6.810 -10.454 -6.358) 14.003 2.972 ( 1.249 -8.362 -3.678) 9.220 3.216 ( 6.086 0.384 1.496) 6.279 3.269 ( -1.487 -6.170 6.267) 8.919 3.579 ( 7.795 3.785 -2.267) 8.958 3.744 ( -4.527 -5.007 -2.675) 7.260 3.985 ( 0.805 -2.273 -10.328) 10.606 4.160 ( -9.501 5.391 0.184) 10.925 4.503 ( -14.278 -4.050 3.741) 15.305 4.888 ( 13.491 0.027 7.099) 15.245 5.002 ( -3.985 -2.613 6.140) 7.772 5.794 ( -2.034 2.959 -15.317) 15.732 6.243 ( -11.708 -16.530 -6.185) 21.179 6.939 ( 17.819 -3.236 0.049) 18.110 7.256 ( 3.514 7.098 1.106) 7.997 7.393 ( -6.064 15.210 7.030) 17.820 9.639 ( 17.175 -22.506 1.709) 28.363 13.264 ( 15.659 -7.482 -0.099) 17.355 14.271 ( -1.273 -5.620 1.734) 6.018 ======================= Grid point 48 (28/84) ======================= q-point: (-0.61 -0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 8.627 -8.627 -1.505) 12.292 2.359 ( -5.532 5.532 8.497) 11.550 2.783 ( 9.662 -9.662 -6.811) 15.267 2.867 ( 6.673 -6.673 -4.675) 10.532 3.163 ( 2.874 -2.874 7.265) 8.325 3.298 ( 3.785 -3.785 3.000) 6.135 3.635 ( 5.144 -5.144 -3.342) 8.006 3.791 ( -0.254 0.254 -4.242) 4.258 3.956 ( 1.573 -1.573 -10.611) 10.842 4.002 ( -8.101 8.101 -1.112) 11.510 4.348 ( -3.368 3.368 8.713) 9.930 4.917 ( 0.571 -0.571 1.166) 1.418 5.152 ( 5.952 -5.952 5.048) 9.814 5.793 ( -2.880 2.880 -13.468) 14.071 5.854 ( 0.366 -0.366 -5.189) 5.214 7.185 ( 14.426 -14.426 1.116) 20.432 7.270 ( -4.393 4.393 0.005) 6.212 7.482 ( -15.287 15.287 6.273) 22.511 9.602 ( 26.994 -26.994 2.434) 38.253 13.336 ( 10.940 -10.940 -0.151) 15.472 14.203 ( 4.535 -4.535 1.040) 6.498 ======================= Grid point 53 (29/84) ======================= q-point: ( 0.39 -0.06 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -7.005 1.792 -0.751) 7.269 2.394 ( -14.207 12.522 6.009) 19.868 2.419 ( -12.795 10.101 5.126) 17.089 2.837 ( 2.798 -4.590 -9.351) 10.786 3.251 ( -0.526 4.842 0.739) 4.927 3.296 ( -16.651 6.621 9.421) 20.245 3.404 ( 0.354 -3.005 -10.646) 11.067 3.643 ( -0.461 5.110 9.054) 10.407 3.833 ( 0.712 3.534 -9.265) 9.941 4.211 ( -0.927 -11.889 -0.158) 11.926 4.589 ( 2.277 -5.501 -3.778) 7.051 4.818 ( -6.762 -0.767 11.181) 13.089 5.048 ( -1.928 11.244 -2.259) 11.629 5.564 ( -2.431 -0.010 4.838) 5.415 5.785 ( -10.640 -4.815 7.375) 13.812 6.805 ( -11.865 22.050 0.252) 25.040 7.345 ( 4.267 -0.459 -0.204) 4.296 7.899 ( 19.070 -14.039 -2.968) 23.866 9.212 ( -24.032 17.620 -3.691) 30.027 13.107 ( -7.757 11.958 -0.193) 14.255 14.173 ( -9.149 1.780 -3.045) 9.806 ======================= Grid point 56 (30/84) ======================= q-point: (-0.26 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -0.000 -25.828 -13.722) 29.247 1.496 ( -0.000 -23.462 -12.419) 26.546 2.330 ( 0.000 4.406 -0.965) 4.511 2.523 ( -0.000 -29.204 -20.932) 35.931 2.980 ( 0.000 -2.677 3.774) 4.627 3.102 ( -0.000 -2.006 -3.065) 3.663 3.234 ( 0.000 4.754 18.310) 18.917 3.618 ( -0.000 -8.237 0.801) 8.276 3.758 ( 0.000 1.908 5.876) 6.178 4.335 ( -0.000 -10.736 -7.579) 13.142 4.512 ( 0.000 -4.840 6.785) 8.335 4.588 ( -0.000 -12.104 -0.938) 12.141 4.856 ( 0.000 1.662 -0.105) 1.665 5.188 ( 0.000 -18.016 12.830) 22.118 5.752 ( -0.000 -4.855 -3.805) 6.168 6.429 ( -0.000 4.375 -25.534) 25.906 7.324 ( 0.000 7.684 -0.571) 7.705 8.355 ( -0.000 -21.264 7.149) 22.433 8.681 ( 0.000 17.845 -5.225) 18.595 12.699 ( -0.000 -3.048 -0.176) 3.053 13.798 ( 0.000 -21.482 12.052) 24.632 ======================= Grid point 57 (31/84) ======================= q-point: (-0.26 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 15.254 -15.254 -19.781) 29.269 1.272 ( 20.328 -20.328 -17.311) 33.557 1.940 ( 25.664 -25.664 -26.047) 44.674 2.562 ( -13.232 13.232 -5.509) 19.507 2.989 ( 2.614 -2.614 4.910) 6.147 3.082 ( 0.802 -0.802 1.801) 2.128 3.264 ( 10.259 -10.259 19.880) 24.611 3.619 ( -3.030 3.030 -1.381) 4.502 3.709 ( -1.889 1.889 5.204) 5.850 4.298 ( 7.722 -7.722 -5.903) 12.414 4.304 ( -0.445 0.445 -0.989) 1.172 4.480 ( 10.876 -10.876 1.551) 15.459 4.867 ( -1.364 1.364 3.637) 4.116 4.989 ( 14.650 -14.650 12.103) 23.994 5.692 ( -3.989 3.989 -1.367) 5.805 6.488 ( -9.112 9.112 -31.876) 34.382 7.483 ( -0.135 0.135 0.065) 0.201 8.089 ( 13.613 -13.613 9.490) 21.463 8.917 ( -15.188 15.188 -10.932) 24.101 12.706 ( 3.855 -3.855 0.086) 5.452 13.477 ( 16.306 -16.306 16.650) 28.442 ======================= Grid point 60 (32/84) ======================= q-point: (-0.26 -0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 7.228 3.205 -0.871) 7.955 2.575 ( 0.730 1.062 7.806) 7.912 2.688 ( 14.150 7.884 -3.719) 16.620 2.873 ( 7.358 1.908 -2.455) 7.988 3.227 ( -2.711 3.388 -1.699) 4.660 3.412 ( 1.491 1.091 -0.974) 2.089 3.497 ( 1.800 3.014 3.447) 4.920 3.736 ( 6.645 0.812 -8.870) 11.113 3.824 ( 3.563 -2.705 6.711) 8.065 4.159 ( -6.339 -10.948 0.580) 12.664 4.585 ( 1.568 -10.246 2.332) 10.624 4.943 ( 5.018 -4.421 -8.206) 10.586 5.034 ( -2.463 7.472 -2.087) 8.139 5.594 ( 1.246 -1.490 3.317) 3.844 6.068 ( 16.226 -8.636 -9.313) 20.606 6.958 ( 3.352 19.075 1.151) 19.402 7.286 ( -2.035 7.961 1.416) 8.338 7.516 ( -17.981 -10.468 3.758) 21.142 9.679 ( 20.423 16.596 1.635) 26.366 13.262 ( 7.285 15.400 -0.103) 17.037 14.313 ( 4.408 -3.437 1.813) 5.876 ======================= Grid point 61 (33/84) ======================= q-point: (-0.26 -0.08 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 3.017 -2.907 -6.281) 7.550 2.458 ( -4.397 -2.674 13.277) 14.239 3.001 ( 2.962 -8.474 -0.377) 8.984 3.067 ( 6.137 7.138 -3.625) 10.087 3.205 ( -1.278 3.483 -5.618) 6.732 3.496 ( 3.984 1.826 -4.565) 6.328 3.597 ( -1.157 2.820 4.504) 5.439 3.697 ( 0.019 -4.581 2.740) 5.338 3.751 ( -3.831 -4.946 2.851) 6.875 3.974 ( 3.797 -1.030 -2.779) 4.817 4.360 ( -2.484 -9.680 2.739) 10.362 4.842 ( 1.368 -7.785 -10.881) 13.449 5.173 ( -3.456 10.017 0.228) 10.598 5.581 ( 1.749 -2.685 7.487) 8.144 6.086 ( 8.796 -17.382 -4.631) 20.024 6.990 ( -9.703 -6.042 2.111) 11.623 7.080 ( -1.798 -0.443 -0.045) 1.853 7.684 ( 2.414 16.810 0.770) 17.000 10.457 ( 8.054 29.956 0.248) 31.021 13.715 ( 6.013 13.709 -0.205) 14.971 14.229 ( -2.204 -5.566 0.061) 5.987 ======================= Grid point 62 (34/84) ======================= q-point: ( 0.74 -0.08 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 1.086 -6.187 -10.899) 12.580 2.358 ( -1.758 -0.786 14.653) 14.779 2.662 ( 4.354 -19.237 0.031) 19.724 3.223 ( -0.002 -0.664 -11.183) 11.203 3.348 ( -3.041 12.409 0.397) 12.782 3.496 ( -3.275 1.270 2.083) 4.084 3.655 ( 0.885 2.391 -1.408) 2.912 3.687 ( 3.448 -3.196 5.792) 7.460 3.738 ( 1.466 1.768 3.451) 4.145 4.025 ( 1.163 0.728 1.545) 2.066 4.142 ( -0.924 -6.959 -1.420) 7.162 4.738 ( 3.448 -6.509 -3.450) 8.134 5.320 ( 0.770 7.511 -3.122) 8.170 5.560 ( 2.040 -3.239 7.077) 8.046 5.774 ( -0.948 -14.982 0.082) 15.012 6.855 ( 2.311 -3.445 -1.689) 4.479 7.026 ( 1.775 -3.699 0.012) 4.103 7.945 ( -4.464 10.859 -0.740) 11.764 11.072 ( -10.012 28.465 -0.103) 30.175 13.920 ( -7.059 6.244 0.218) 9.427 14.145 ( 5.552 -3.269 0.222) 6.447 ======================= Grid point 67 (35/84) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.000 29.921 0.000) 29.921 1.345 ( 0.000 32.369 0.000) 32.369 2.249 ( 0.000 45.990 0.000) 45.990 2.340 ( -0.000 -15.119 -0.000) 15.119 3.027 ( 0.000 3.696 0.000) 3.696 3.061 ( 0.000 0.811 0.000) 0.811 3.400 ( -0.000 -11.637 -0.000) 11.637 3.827 ( -0.000 -2.259 -0.000) 2.259 3.921 ( 0.000 4.772 0.000) 4.772 4.019 ( 0.000 19.188 0.000) 19.188 4.576 ( 0.000 12.552 0.000) 12.552 4.609 ( 0.000 9.904 0.000) 9.904 4.817 ( -0.000 -7.956 -0.000) 7.956 5.428 ( 0.000 6.857 0.000) 6.857 5.652 ( 0.000 8.405 0.000) 8.405 6.068 ( 0.000 8.219 0.000) 8.219 7.317 ( -0.000 -7.617 -0.000) 7.617 8.469 ( 0.000 22.122 0.000) 22.122 8.588 ( -0.000 -15.265 -0.000) 15.265 12.697 ( 0.000 3.106 0.000) 3.106 13.958 ( 0.000 15.527 0.000) 15.527 ======================= Grid point 68 (36/84) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( -2.742 11.950 0.000) 12.261 2.037 ( 13.530 22.460 0.000) 26.220 2.159 ( 4.707 9.770 0.000) 10.845 3.068 ( 2.506 26.259 0.000) 26.378 3.069 ( -0.978 -5.150 -0.000) 5.242 3.156 ( 3.912 5.363 0.000) 6.638 3.274 ( 8.731 -5.276 -0.000) 10.201 3.706 ( -5.229 -2.570 0.000) 5.827 4.006 ( -0.897 1.589 0.000) 1.824 4.365 ( 0.740 12.810 0.000) 12.831 4.566 ( -6.804 -7.630 -0.000) 10.223 4.821 ( -6.346 12.428 0.000) 13.954 4.835 ( 9.442 1.953 -0.000) 9.641 5.637 ( -1.774 14.781 0.000) 14.887 5.717 ( -3.643 4.914 0.000) 6.117 6.396 ( 13.456 11.715 -0.000) 17.841 7.257 ( 8.686 -8.939 -0.000) 12.464 8.154 ( -7.909 -18.871 -0.000) 20.461 9.026 ( 5.884 25.176 0.000) 25.855 12.876 ( 9.962 4.541 -0.000) 10.948 14.236 ( -2.162 12.547 0.000) 12.731 ======================= Grid point 69 (37/84) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 1.488 6.261 0.000) 6.435 2.625 ( 5.703 12.515 0.000) 13.753 2.681 ( 11.872 14.523 0.000) 18.758 2.901 ( -1.168 -5.485 -0.000) 5.608 3.148 ( -3.465 -0.480 0.000) 3.498 3.368 ( 6.192 -4.029 -0.000) 7.387 3.579 ( -0.396 16.315 0.000) 16.320 3.637 ( 1.946 2.050 0.000) 2.826 3.939 ( -6.571 -0.841 0.000) 6.624 4.213 ( -9.019 -10.609 -0.000) 13.925 4.554 ( -0.718 6.450 0.000) 6.490 4.739 ( -15.412 2.735 0.000) 15.652 5.043 ( 11.043 -2.438 -0.000) 11.309 5.740 ( -3.792 4.477 0.000) 5.868 5.897 ( -6.114 17.200 0.000) 18.255 6.972 ( 18.914 2.752 -0.000) 19.113 7.304 ( 9.935 -0.062 -0.000) 9.935 7.556 ( -11.963 -18.848 -0.000) 22.324 9.699 ( 16.365 19.429 0.000) 25.403 13.260 ( 15.272 7.189 -0.000) 16.880 14.335 ( -4.552 3.763 0.000) 5.906 ======================= Grid point 70 (38/84) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -5.274 2.072 0.000) 5.667 2.678 ( 3.487 -9.011 -0.000) 9.662 2.988 ( -12.435 1.442 0.000) 12.519 3.036 ( 8.624 7.124 -0.000) 11.186 3.047 ( -0.008 5.815 0.000) 5.815 3.441 ( 6.397 -0.910 -0.000) 6.462 3.660 ( -8.905 -3.414 0.000) 9.537 3.768 ( -4.915 6.368 0.000) 8.045 3.804 ( 4.276 5.726 0.000) 7.147 3.920 ( -1.910 -5.408 -0.000) 5.735 4.431 ( -11.673 -3.984 0.000) 12.334 4.630 ( -2.655 5.135 0.000) 5.781 5.177 ( 9.738 -4.710 -0.000) 10.818 5.727 ( -5.254 3.289 0.000) 6.199 5.998 ( -14.982 11.191 0.000) 18.701 7.014 ( -7.542 -11.709 -0.000) 13.928 7.079 ( -0.437 -1.759 -0.000) 1.812 7.692 ( 17.033 1.451 -0.000) 17.094 10.460 ( 29.869 7.742 -0.000) 30.856 13.712 ( 13.657 6.234 -0.000) 15.012 14.229 ( -5.843 -2.281 0.000) 6.272 ======================= Grid point 71 (39/84) ======================= q-point: (-0.91 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -7.297 0.739 0.000) 7.334 2.590 ( 5.013 -7.526 -0.000) 9.043 2.660 ( -19.065 4.812 0.000) 19.663 3.029 ( -7.950 5.675 0.000) 9.768 3.343 ( 12.401 -1.136 -0.000) 12.453 3.512 ( 4.053 -3.646 -0.000) 5.452 3.640 ( 3.548 2.180 -0.000) 4.164 3.761 ( -3.826 1.577 0.000) 4.138 3.831 ( -1.308 -0.802 0.000) 1.534 3.978 ( -0.272 5.879 0.000) 5.885 4.165 ( -4.789 -3.974 0.000) 6.223 4.671 ( -4.718 6.258 0.000) 7.837 5.279 ( 6.645 -1.251 -0.000) 6.761 5.684 ( -5.099 3.524 0.000) 6.198 5.755 ( -14.557 0.346 0.000) 14.561 6.830 ( -2.788 0.871 0.000) 2.921 7.026 ( -3.716 1.793 0.000) 4.126 7.936 ( 11.102 -5.309 -0.000) 12.306 11.071 ( 28.514 -10.164 -0.000) 30.271 13.923 ( 6.186 -6.780 -0.000) 9.178 14.147 ( -3.201 5.748 0.000) 6.580 ======================= Grid point 80 (40/84) ======================= q-point: (-0.56 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 0.000 -2.296 2.037) 3.070 2.587 ( 0.000 -6.256 4.379) 7.637 2.823 ( -0.000 -7.997 -3.036) 8.554 3.002 ( 0.000 2.170 -0.419) 2.210 3.153 ( 0.000 3.036 0.985) 3.191 3.384 ( -0.000 -2.375 -13.089) 13.302 3.515 ( 0.000 -1.730 2.048) 2.681 3.571 ( 0.000 4.819 -1.226) 4.973 4.130 ( 0.000 -1.862 6.717) 6.970 4.285 ( -0.000 -2.150 -6.780) 7.113 4.669 ( 0.000 -3.885 12.114) 12.722 5.046 ( 0.000 -0.308 4.969) 4.979 5.531 ( -0.000 -9.503 0.091) 9.503 5.678 ( -0.000 -1.175 -8.949) 9.026 6.472 ( -0.000 1.271 -7.792) 7.894 6.652 ( 0.000 7.935 -0.164) 7.937 6.914 ( -0.000 -15.112 -5.439) 16.061 7.155 ( 0.000 18.434 11.295) 21.619 9.813 ( -0.000 -10.325 0.489) 10.337 12.866 ( -0.000 -0.984 -0.000) 0.984 14.483 ( -0.000 -4.935 1.552) 5.173 ======================= Grid point 81 (41/84) ======================= q-point: (-0.56 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 5.330 -5.446 3.237) 8.279 2.446 ( -0.745 -3.995 5.362) 6.728 2.657 ( 7.028 -13.773 -7.210) 17.061 3.029 ( -3.665 -5.278 -4.354) 7.762 3.082 ( 3.098 -4.152 -1.471) 5.385 3.362 ( -3.267 -6.747 2.875) 8.029 3.406 ( 5.047 6.204 -0.597) 8.020 3.809 ( 0.307 -2.042 -3.179) 3.790 3.963 ( 0.577 -6.809 -6.534) 9.455 4.263 ( -1.448 3.652 1.135) 4.089 4.659 ( 7.581 -3.322 11.467) 14.142 4.845 ( -15.549 -8.155 -1.457) 17.618 5.092 ( -6.066 -7.731 8.355) 12.899 5.750 ( 7.419 -4.106 -10.295) 13.338 6.401 ( -2.621 -17.261 -9.177) 19.724 6.658 ( 5.104 -1.106 -4.431) 6.849 7.069 ( 12.419 10.219 -0.271) 16.085 7.549 ( -6.579 23.963 8.640) 26.309 9.448 ( 3.133 -24.831 2.013) 25.109 12.964 ( 12.354 -4.115 -0.001) 13.022 14.302 ( -1.533 -9.917 3.462) 10.615 ======================= Grid point 82 (42/84) ======================= q-point: (-0.56 -0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 4.858 -7.190 0.752) 8.710 2.432 ( 0.459 1.003 3.154) 3.341 2.584 ( 10.750 -10.415 -9.208) 17.573 2.777 ( -0.836 -9.584 -3.527) 10.246 3.133 ( 1.183 -6.411 10.548) 12.400 3.194 ( 4.739 -2.800 4.674) 7.221 3.551 ( 2.569 -11.994 -7.632) 14.447 3.685 ( 8.418 5.021 -2.348) 10.079 3.936 ( 1.034 -3.406 -11.803) 12.328 4.225 ( -11.239 0.614 -0.498) 11.267 4.439 ( -6.497 -1.664 9.156) 11.349 4.870 ( 9.275 -2.671 2.450) 9.958 4.954 ( 6.441 -2.242 5.702) 8.889 5.792 ( 5.110 -4.349 -10.594) 12.540 5.938 ( -6.926 -12.420 -5.960) 15.419 6.849 ( 14.589 -4.976 -3.957) 15.914 7.342 ( -0.581 3.975 0.064) 4.018 7.806 ( -15.257 22.274 5.092) 27.474 9.120 ( 18.853 -26.897 3.979) 33.087 13.102 ( 12.128 -8.203 0.195) 14.643 14.102 ( 4.672 -10.892 2.817) 12.182 ======================= Grid point 88 (43/84) ======================= q-point: ( 0.44 -0.11 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -5.646 5.646 2.109) 8.259 2.587 ( -2.290 2.290 -9.572) 10.105 2.629 ( -11.977 11.977 6.042) 17.984 2.798 ( -3.028 3.028 -1.104) 4.423 3.296 ( 0.186 -0.186 5.482) 5.488 3.353 ( 0.534 -0.534 -8.023) 8.058 3.462 ( -8.383 8.383 7.200) 13.870 3.726 ( -2.910 2.910 7.609) 8.650 3.908 ( -0.309 0.309 -11.728) 11.736 3.972 ( 8.598 -8.598 1.406) 12.240 4.480 ( 4.774 -4.774 -3.134) 7.444 4.807 ( -0.140 0.140 14.144) 14.145 5.258 ( -6.330 6.330 -3.847) 9.744 5.545 ( 0.641 -0.641 4.476) 4.567 5.736 ( -1.323 1.323 5.500) 5.810 7.238 ( -17.397 17.397 -2.809) 24.763 7.270 ( 4.625 -4.625 -0.007) 6.540 7.590 ( 15.650 -15.650 -3.232) 22.368 9.661 ( -25.110 25.110 -2.391) 35.592 13.333 ( -10.434 10.434 0.150) 14.756 14.229 ( -3.049 3.049 -1.109) 4.452 ======================= Grid point 91 (44/84) ======================= q-point: (-0.21 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -0.000 -22.457 -22.179) 31.563 1.038 ( -0.000 -21.586 -24.902) 32.955 1.660 ( -0.000 -37.280 -34.920) 51.081 2.748 ( 0.000 21.258 -3.668) 21.572 2.929 ( 0.000 -2.026 3.397) 3.956 3.070 ( -0.000 -1.070 -2.491) 2.712 3.140 ( 0.000 -14.828 16.639) 22.287 3.618 ( 0.000 9.312 1.245) 9.395 3.785 ( 0.000 0.753 6.357) 6.401 4.170 ( -0.000 -4.234 -6.715) 7.938 4.324 ( -0.000 -12.360 2.210) 12.556 4.403 ( -0.000 -6.137 -1.585) 6.338 4.756 ( 0.000 -22.746 15.269) 27.396 4.916 ( 0.000 1.626 4.914) 5.176 5.761 ( 0.000 5.568 2.937) 6.296 6.664 ( -0.000 22.342 -35.457) 41.909 7.440 ( 0.000 3.785 -0.668) 3.844 7.939 ( 0.000 -19.435 10.061) 21.885 9.107 ( -0.000 24.808 -15.019) 29.001 12.649 ( -0.000 -1.772 -0.261) 1.791 13.278 ( 0.000 -32.520 21.156) 38.796 ======================= Grid point 95 (45/84) ======================= q-point: (-0.21 -0.12 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 5.693 2.038 -4.308) 7.425 2.542 ( -4.042 -3.798 15.376) 16.346 2.866 ( 10.575 9.964 -3.902) 15.045 2.922 ( 7.003 -0.238 -2.947) 7.601 3.255 ( -2.987 1.195 -7.221) 7.905 3.390 ( 4.137 -0.998 4.020) 5.855 3.599 ( 3.383 4.686 -2.707) 6.382 3.760 ( -4.468 -5.483 -0.381) 7.083 3.775 ( -0.023 3.370 -3.162) 4.621 3.945 ( -0.988 -7.222 4.389) 8.509 4.407 ( -2.527 -7.413 3.147) 8.441 4.819 ( 0.936 -5.519 -13.136) 14.279 5.257 ( -4.061 11.459 2.302) 12.373 5.557 ( 0.912 -2.255 2.323) 3.364 5.869 ( 10.697 -10.255 -6.070) 16.013 7.151 ( -5.083 -0.138 0.021) 5.085 7.251 ( -14.597 -11.273 4.166) 18.908 7.559 ( 9.911 14.976 1.761) 18.044 10.149 ( 21.293 28.013 1.031) 35.202 13.539 ( 10.020 11.568 -0.404) 15.309 14.263 ( -0.180 -1.587 0.303) 1.626 ======================= Grid point 96 (46/84) ======================= q-point: (-0.21 -0.12 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( -1.179 -4.842 -9.831) 11.022 2.390 ( -2.049 -3.808 17.288) 17.820 2.661 ( -4.140 -18.846 0.032) 19.296 3.243 ( -1.886 1.037 -12.655) 12.837 3.306 ( 6.420 11.484 -3.358) 13.578 3.491 ( 4.767 -1.276 4.836) 6.909 3.614 ( 0.746 1.647 0.163) 1.816 3.682 ( -0.676 0.874 -0.037) 1.106 3.759 ( -4.113 2.614 5.307) 7.205 3.960 ( 4.396 -0.710 -3.035) 5.389 4.199 ( -3.663 -6.349 2.843) 7.862 4.700 ( 0.163 -5.937 -7.277) 9.393 5.358 ( -4.486 7.711 0.030) 8.921 5.530 ( 1.119 -2.264 4.911) 5.523 5.750 ( 3.346 -14.489 -2.080) 15.015 6.881 ( -4.786 -4.665 0.497) 6.702 7.026 ( -1.739 -3.659 -0.013) 4.051 7.962 ( 2.811 10.439 0.691) 10.833 11.075 ( 9.710 28.365 0.131) 29.981 13.915 ( 7.616 6.359 -0.216) 9.924 14.139 ( -5.160 -3.405 -0.220) 6.187 ======================= Grid point 97 (47/84) ======================= q-point: ( 0.79 -0.12 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 2.004 -2.004 -11.896) 12.229 2.331 ( 1.365 -1.365 18.167) 18.269 2.365 ( 8.276 -8.276 -0.032) 11.703 3.206 ( 0.441 -0.441 -16.503) 16.515 3.500 ( -0.028 0.028 6.718) 6.718 3.570 ( -6.905 6.905 0.250) 9.769 3.653 ( 0.246 -0.246 2.325) 2.351 3.675 ( 0.308 -0.308 0.931) 1.028 3.758 ( 0.038 -0.038 1.444) 1.445 4.013 ( 3.745 -3.745 -4.143) 6.724 4.062 ( -0.951 0.951 5.033) 5.210 4.634 ( 3.363 -3.363 -3.141) 5.699 5.404 ( -0.885 0.885 -4.590) 4.758 5.514 ( 0.824 -0.824 4.802) 4.942 5.586 ( 3.843 -3.843 1.920) 5.764 6.803 ( 1.338 -1.338 -0.860) 2.078 6.966 ( 1.697 -1.697 -0.002) 2.400 8.095 ( -3.903 3.903 -0.270) 5.526 11.499 ( -11.723 11.723 -0.029) 16.579 14.006 ( -3.294 3.294 0.019) 4.659 14.080 ( 3.401 -3.401 0.204) 4.814 ======================= Grid point 102 (48/84) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 0.000 25.506 0.000) 25.506 1.952 ( 0.000 21.629 0.000) 21.629 2.123 ( -0.000 -0.304 -0.000) 0.304 3.051 ( 0.000 33.347 0.000) 33.347 3.077 ( 0.000 0.675 0.000) 0.675 3.096 ( 0.000 2.755 0.000) 2.755 3.175 ( -0.000 -10.701 -0.000) 10.701 3.769 ( -0.000 -3.454 -0.000) 3.454 4.026 ( 0.000 5.321 0.000) 5.321 4.357 ( 0.000 13.291 0.000) 13.291 4.634 ( -0.000 -9.873 -0.000) 9.873 4.732 ( 0.000 3.234 0.000) 3.234 4.879 ( 0.000 16.996 0.000) 16.996 5.655 ( 0.000 15.249 0.000) 15.249 5.758 ( 0.000 3.131 0.000) 3.131 6.290 ( 0.000 11.718 0.000) 11.718 7.125 ( -0.000 -11.255 -0.000) 11.255 8.236 ( -0.000 -19.125 -0.000) 19.125 8.977 ( 0.000 26.964 0.000) 26.964 12.765 ( 0.000 3.447 0.000) 3.447 14.264 ( 0.000 13.693 0.000) 13.693 ======================= Grid point 103 (49/84) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 1.583 0.625 -0.000) 1.702 2.454 ( 9.286 18.669 0.000) 20.851 2.570 ( 0.221 21.048 0.000) 21.049 2.930 ( -1.862 -7.066 -0.000) 7.308 3.154 ( 1.815 -0.230 -0.000) 1.829 3.203 ( 8.800 -2.532 -0.000) 9.157 3.589 ( -0.503 19.384 0.000) 19.390 3.654 ( -2.480 -2.348 0.000) 3.415 4.058 ( -5.112 2.751 0.000) 5.805 4.373 ( -5.961 -9.754 -0.000) 11.431 4.542 ( 1.952 4.089 0.000) 4.531 4.867 ( 5.665 2.527 -0.000) 6.203 5.066 ( -14.832 10.131 0.000) 17.962 5.810 ( -2.070 4.662 0.000) 5.101 5.987 ( -2.842 19.242 0.000) 19.450 6.587 ( 13.994 7.100 -0.000) 15.692 7.069 ( 13.705 -9.278 -0.000) 16.550 7.756 ( -7.246 -20.297 -0.000) 21.552 9.514 ( 3.164 21.391 0.000) 21.623 12.964 ( 12.351 3.996 -0.000) 12.981 14.431 ( -4.202 6.352 0.000) 7.616 ======================= Grid point 104 (50/84) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 3.639 4.505 0.000) 5.791 2.624 ( -0.109 -9.151 -0.000) 9.152 2.941 ( 7.966 11.126 0.000) 13.684 2.959 ( -0.809 6.931 0.000) 6.978 3.136 ( -2.401 -0.768 0.000) 2.521 3.299 ( 7.531 -2.863 -0.000) 8.057 3.715 ( 4.330 6.383 0.000) 7.713 3.800 ( -3.350 4.991 0.000) 6.010 3.964 ( -3.068 -9.075 -0.000) 9.579 4.013 ( -16.147 3.344 0.000) 16.489 4.646 ( 1.916 2.890 0.000) 3.467 4.736 ( -19.064 -3.020 0.000) 19.301 5.002 ( 6.393 -1.474 -0.000) 6.561 5.837 ( -5.199 5.018 0.000) 7.225 6.257 ( -10.090 17.957 0.000) 20.598 6.988 ( 10.342 0.135 -0.000) 10.343 7.183 ( -8.815 -17.578 -0.000) 19.665 7.302 ( 20.742 -0.932 -0.000) 20.763 9.980 ( 15.728 7.232 -0.000) 17.311 13.377 ( 18.498 3.603 -0.000) 18.846 14.364 ( -7.001 -0.516 0.000) 7.020 ======================= Grid point 105 (51/84) ======================= q-point: (-0.86 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( -8.463 0.996 0.000) 8.522 2.473 ( 6.268 -11.074 -0.000) 12.725 3.007 ( -11.125 0.425 0.000) 11.133 3.107 ( 9.491 -0.363 -0.000) 9.498 3.165 ( -4.179 4.620 0.000) 6.230 3.399 ( 6.918 -2.850 -0.000) 7.482 3.609 ( -3.566 -1.434 0.000) 3.844 3.797 ( 0.144 -0.192 -0.000) 0.241 3.916 ( -7.646 2.144 0.000) 7.941 3.960 ( 1.936 8.769 0.000) 8.980 4.330 ( -11.276 -5.776 0.000) 12.670 4.745 ( -1.839 6.325 0.000) 6.586 5.104 ( 9.414 -2.325 -0.000) 9.697 5.807 ( -6.775 4.530 0.000) 8.150 6.127 ( -20.672 -0.253 0.000) 20.674 6.889 ( -2.761 1.234 0.000) 3.024 7.081 ( -0.410 1.882 0.000) 1.926 7.650 ( 16.894 -5.460 -0.000) 17.755 10.448 ( 30.246 -9.008 -0.000) 31.559 13.722 ( 13.864 -5.353 -0.000) 14.862 14.227 ( -4.756 1.985 0.000) 5.154 ======================= Grid point 107 (52/84) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -5.468 5.468 0.000) 7.733 2.423 ( 8.846 -8.846 -0.000) 12.510 2.826 ( -10.490 10.490 0.000) 14.835 3.133 ( -3.647 3.647 0.000) 5.157 3.221 ( 9.378 -9.378 -0.000) 13.262 3.442 ( 3.887 -3.887 -0.000) 5.497 3.685 ( 0.111 -0.111 -0.000) 0.156 3.778 ( -2.907 2.907 0.000) 4.112 3.851 ( -1.949 1.949 0.000) 2.756 4.076 ( -3.356 3.356 0.000) 4.746 4.113 ( 0.104 -0.104 -0.000) 0.148 4.792 ( -4.960 4.960 0.000) 7.014 5.262 ( 3.138 -3.138 -0.000) 4.437 5.778 ( -5.741 5.741 0.000) 8.119 5.780 ( -5.262 5.262 0.000) 7.442 6.907 ( -6.150 6.150 0.000) 8.697 7.091 ( -4.158 4.158 0.000) 5.880 7.760 ( 11.913 -11.913 -0.000) 16.848 10.694 ( 25.775 -25.775 -0.000) 36.452 13.760 ( 8.822 -8.822 -0.000) 12.476 14.238 ( -2.424 2.424 0.000) 3.429 ======================= Grid point 116 (53/84) ======================= q-point: (-0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 0.000 -2.938 4.722) 5.562 2.454 ( 0.000 -6.703 5.745) 8.828 2.576 ( -0.000 -15.162 -7.494) 16.913 2.996 ( 0.000 -2.197 2.776) 3.540 3.184 ( -0.000 -11.342 -14.180) 18.158 3.227 ( -0.000 2.280 -3.427) 4.116 3.508 ( 0.000 1.213 6.683) 6.792 3.749 ( -0.000 5.198 -2.471) 5.756 3.968 ( -0.000 -12.763 -3.845) 13.329 4.267 ( 0.000 1.167 0.730) 1.376 4.587 ( 0.000 -4.459 12.822) 13.576 4.993 ( 0.000 -4.632 2.507) 5.267 5.237 ( -0.000 -17.294 0.031) 17.294 5.595 ( -0.000 -7.704 -1.648) 7.878 6.406 ( -0.000 -11.114 -13.147) 17.216 6.676 ( -0.000 -2.636 -5.924) 6.484 6.887 ( 0.000 13.251 -0.344) 13.255 7.619 ( 0.000 25.347 8.668) 26.788 9.431 ( -0.000 -26.154 2.041) 26.233 12.829 ( -0.000 -2.590 -0.020) 2.590 14.320 ( -0.000 -11.422 4.246) 12.185 ======================= Grid point 117 (54/84) ======================= q-point: (-0.52 -0.15 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 0.612 -2.861 2.661) 3.955 2.340 ( 8.835 -14.786 -9.539) 19.690 2.384 ( 5.037 -4.245 -1.211) 6.698 2.886 ( -7.118 -6.625 -3.580) 10.362 3.014 ( 6.686 -3.472 5.407) 9.273 3.231 ( -3.618 -6.438 6.590) 9.898 3.503 ( 3.293 -7.975 -11.982) 14.766 3.551 ( 1.562 -5.934 3.137) 6.891 3.905 ( 2.091 -3.812 -12.012) 12.775 4.354 ( -1.105 3.183 5.307) 6.286 4.580 ( 10.821 -4.105 7.180) 13.620 4.661 ( -11.950 -8.997 3.386) 15.337 4.928 ( 0.086 -7.978 4.901) 9.364 5.566 ( 15.321 -13.999 -1.804) 20.832 6.064 ( -4.657 -15.387 -7.347) 17.676 6.701 ( 0.007 4.674 -11.561) 12.470 7.263 ( 7.734 8.677 -0.294) 11.627 8.062 ( -9.350 26.275 3.512) 28.109 8.877 ( 5.761 -29.493 4.690) 30.414 12.872 ( 9.503 -4.748 0.096) 10.623 14.033 ( 2.082 -16.763 5.233) 17.684 ======================= Grid point 118 (55/84) ======================= q-point: (-0.52 -0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 1.504 -1.504 -1.711) 2.730 2.303 ( 12.753 -12.753 -11.353) 21.312 2.437 ( 6.572 -6.572 -11.167) 14.529 2.705 ( -4.121 4.121 8.501) 10.306 3.015 ( 5.027 -5.027 15.290) 16.862 3.113 ( 4.695 -4.695 5.325) 8.511 3.328 ( 8.851 -8.851 -13.882) 18.692 3.718 ( 3.573 -3.573 -4.286) 6.626 3.837 ( 4.433 -4.433 -7.962) 10.134 4.259 ( -4.080 4.080 -1.716) 6.020 4.412 ( 1.305 -1.305 13.188) 13.316 4.811 ( 3.081 -3.081 1.029) 4.477 4.841 ( 9.373 -9.373 3.927) 13.825 5.587 ( 15.835 -15.835 -2.741) 22.562 5.785 ( 2.384 -2.384 -5.181) 6.181 6.780 ( 0.810 -0.810 -11.872) 11.927 7.416 ( -2.621 2.621 0.526) 3.744 8.241 ( -19.251 19.251 0.761) 27.236 8.631 ( 19.337 -19.337 6.534) 28.116 12.937 ( 8.133 -8.133 0.464) 11.511 13.854 ( 12.709 -12.709 4.652) 18.565 ======================= Grid point 127 (56/84) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -0.000 -0.000 -31.144) 31.144 0.716 ( -0.000 -0.000 -31.144) 31.144 1.242 ( -0.000 -0.000 -55.260) 55.260 2.907 ( 0.000 0.000 3.124) 3.124 2.907 ( 0.000 0.000 3.124) 3.124 3.059 ( -0.000 -0.000 -2.191) 2.191 3.059 ( -0.000 -0.000 -2.191) 2.191 3.792 ( 0.000 0.000 6.596) 6.596 3.792 ( 0.000 0.000 6.596) 6.596 4.124 ( 0.000 0.000 0.171) 0.171 4.225 ( 0.000 0.000 7.618) 7.618 4.341 ( -0.000 -0.000 -1.884) 1.884 4.341 ( -0.000 -0.000 -1.884) 1.884 4.941 ( 0.000 0.000 5.234) 5.234 5.854 ( 0.000 0.000 9.356) 9.356 7.325 ( -0.000 -0.000 -3.253) 3.253 7.478 ( -0.000 -0.000 -0.706) 0.706 7.478 ( -0.000 -0.000 -0.706) 0.706 9.605 ( -0.000 -0.000 -1.413) 1.413 12.630 ( -0.000 -0.000 -0.295) 0.295 12.630 ( -0.000 -0.000 -0.295) 0.295 ======================= Grid point 131 (57/84) ======================= q-point: (-0.17 -0.17 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( -0.125 -0.125 -7.559) 7.561 2.455 ( -4.242 -4.242 17.634) 18.627 2.802 ( -8.404 -8.404 -0.636) 11.902 3.104 ( 11.617 11.617 -4.111) 16.935 3.288 ( -0.112 -0.112 -13.253) 13.254 3.398 ( 2.696 2.696 7.465) 8.382 3.640 ( -3.787 -3.787 -2.035) 5.729 3.668 ( 2.048 2.048 -2.969) 4.147 3.849 ( -2.147 -2.147 7.734) 8.309 3.868 ( 2.875 2.875 -4.220) 5.861 4.283 ( -4.934 -4.934 3.111) 7.640 4.731 ( -3.116 -3.116 -10.801) 11.665 5.438 ( 2.801 2.801 4.037) 5.655 5.501 ( -1.386 -1.386 1.042) 2.219 5.715 ( -2.885 -2.885 -3.810) 5.582 7.032 ( -9.658 -9.658 2.312) 13.853 7.088 ( -4.052 -4.052 -0.061) 5.730 7.829 ( 10.324 10.324 1.819) 14.713 10.710 ( 24.983 24.983 0.467) 35.334 13.740 ( 9.009 9.009 -0.551) 12.753 14.227 ( -2.784 -2.784 -0.297) 3.949 ======================= Grid point 132 (58/84) ======================= q-point: (-0.17 -0.17 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -2.789 -2.789 -11.599) 12.251 2.326 ( -2.057 -2.057 16.453) 16.708 2.370 ( -7.946 -7.946 2.450) 11.502 3.219 ( -1.653 -1.653 -17.476) 17.632 3.480 ( 2.352 2.352 5.092) 6.082 3.540 ( 7.049 7.049 1.754) 10.121 3.648 ( 1.316 1.316 1.040) 2.132 3.684 ( -0.470 -0.470 0.868) 1.093 3.783 ( -1.526 -1.526 3.027) 3.718 3.955 ( 1.203 1.203 -4.113) 4.451 4.105 ( -3.095 -3.095 4.120) 6.011 4.617 ( -1.842 -1.842 -4.770) 5.435 5.434 ( -1.734 -1.734 -2.538) 3.529 5.504 ( 0.689 0.689 3.755) 3.879 5.566 ( -2.594 -2.594 1.021) 3.809 6.810 ( -2.071 -2.071 -0.260) 2.940 6.966 ( -1.699 -1.699 0.005) 2.403 8.101 ( 3.288 3.288 0.259) 4.656 11.500 ( 11.629 11.629 0.052) 16.447 14.006 ( 3.601 3.601 -0.018) 5.092 14.075 ( -3.228 -3.228 -0.203) 4.570 ======================= Grid point 138 (59/84) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -0.000 -3.015 -0.000) 3.015 2.353 ( 0.000 20.682 0.000) 20.682 2.577 ( 0.000 25.723 0.000) 25.723 2.967 ( -0.000 -9.500 -0.000) 9.500 3.085 ( -0.000 -0.031 -0.000) 0.031 3.127 ( 0.000 0.111 0.000) 0.111 3.595 ( 0.000 20.349 0.000) 20.349 3.688 ( -0.000 -4.472 -0.000) 4.472 4.117 ( 0.000 2.485 0.000) 2.485 4.436 ( -0.000 -8.603 -0.000) 8.603 4.510 ( 0.000 1.696 0.000) 1.696 4.815 ( 0.000 5.907 0.000) 5.907 5.238 ( 0.000 17.690 0.000) 17.690 5.810 ( 0.000 2.251 0.000) 2.251 6.015 ( 0.000 19.827 0.000) 19.827 6.484 ( 0.000 7.037 0.000) 7.037 6.874 ( -0.000 -13.035 -0.000) 13.035 7.831 ( -0.000 -20.670 -0.000) 20.670 9.496 ( 0.000 22.725 0.000) 22.725 12.828 ( 0.000 2.662 0.000) 2.662 14.478 ( 0.000 6.984 0.000) 6.984 ======================= Grid point 139 (60/84) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 6.723 0.657 -0.000) 6.756 2.680 ( -3.847 -8.250 -0.000) 9.102 2.784 ( 6.422 13.537 0.000) 14.983 3.032 ( -5.092 14.302 0.000) 15.181 3.129 ( 1.996 -1.950 -0.000) 2.790 3.152 ( 6.332 -2.735 -0.000) 6.897 3.634 ( 3.518 1.401 -0.000) 3.787 3.844 ( -1.284 4.500 0.000) 4.679 4.027 ( -2.947 -6.306 -0.000) 6.960 4.276 ( -8.777 1.545 0.000) 8.912 4.554 ( 5.602 -1.534 -0.000) 5.808 4.937 ( 0.806 3.433 0.000) 3.526 5.188 ( -23.962 1.295 0.000) 23.997 5.906 ( -0.292 4.531 0.000) 4.540 6.401 ( -4.363 21.676 0.000) 22.111 6.706 ( 13.850 5.328 -0.000) 14.840 6.896 ( 18.493 -7.287 -0.000) 19.877 7.343 ( -6.257 -20.379 -0.000) 21.318 9.825 ( 1.450 8.028 0.000) 8.158 13.025 ( 14.476 1.739 -0.000) 14.580 14.489 ( -4.846 -0.404 0.000) 4.863 ======================= Grid point 140 (61/84) ======================= q-point: (-0.82 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 7.133 -1.442 -0.000) 7.277 2.422 ( -3.514 -9.013 -0.000) 9.673 3.023 ( -2.242 -0.705 0.000) 2.350 3.052 ( 5.157 -2.675 -0.000) 5.810 3.177 ( 0.633 6.399 0.000) 6.430 3.246 ( 7.781 -2.570 -0.000) 8.194 3.719 ( -1.000 -10.757 -0.000) 10.803 3.850 ( -7.419 -0.011 0.000) 7.419 3.898 ( 4.494 10.865 0.000) 11.758 4.124 ( -11.756 3.571 0.000) 12.287 4.632 ( -19.590 -6.801 0.000) 20.737 4.693 ( 7.643 2.396 -0.000) 8.010 4.975 ( 1.969 -1.523 -0.000) 2.490 5.935 ( -5.114 4.336 0.000) 6.705 6.534 ( -18.447 2.183 0.000) 18.576 6.936 ( -1.944 0.566 0.000) 2.025 6.988 ( 10.223 -0.587 -0.000) 10.239 7.275 ( 19.536 -1.005 -0.000) 19.562 9.961 ( 16.023 -9.337 -0.000) 18.545 13.382 ( 18.750 -3.229 -0.000) 19.026 14.332 ( -5.352 -2.492 0.000) 5.904 ======================= Grid point 142 (62/84) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -7.253 2.908 0.000) 7.814 2.241 ( 7.923 -11.353 -0.000) 13.845 2.996 ( -3.473 -1.554 0.000) 3.805 3.027 ( 8.394 -6.870 -0.000) 10.847 3.181 ( -1.976 -3.246 -0.000) 3.801 3.337 ( 6.531 -3.464 -0.000) 7.393 3.635 ( 2.257 3.078 0.000) 3.816 3.830 ( 1.706 3.399 0.000) 3.803 3.945 ( -9.943 1.763 0.000) 10.098 4.114 ( -0.573 5.714 0.000) 5.743 4.204 ( -8.972 -6.655 0.000) 11.171 4.862 ( -1.974 4.007 0.000) 4.466 5.094 ( 12.355 1.488 -0.000) 12.444 5.904 ( -6.185 4.801 0.000) 7.829 6.008 ( -15.380 -8.657 0.000) 17.649 7.059 ( -8.585 13.712 0.000) 16.177 7.151 ( 0.597 4.834 0.000) 4.870 7.478 ( 14.265 -11.412 -0.000) 18.268 10.112 ( 29.253 -23.270 -0.000) 37.379 13.553 ( 12.146 -10.057 -0.000) 15.769 14.253 ( 0.255 -0.561 -0.000) 0.616 ======================= Grid point 153 (63/84) ======================= q-point: (-0.47 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 0.000 -0.102 3.524) 3.526 2.229 ( -0.000 -18.886 -11.167) 21.941 2.339 ( -0.000 -3.595 -0.403) 3.618 2.937 ( 0.000 -3.382 4.842) 5.906 2.984 ( -0.000 -8.358 -1.817) 8.553 3.229 ( -0.000 -1.517 -4.758) 4.993 3.509 ( -0.000 -22.388 -10.509) 24.732 3.554 ( 0.000 2.729 7.927) 8.384 3.867 ( -0.000 -2.793 -11.701) 12.029 4.318 ( 0.000 3.344 7.296) 8.025 4.477 ( 0.000 -6.618 11.175) 12.987 4.881 ( -0.000 -5.734 1.915) 6.045 4.891 ( -0.000 -16.135 -0.302) 16.138 5.352 ( -0.000 -16.252 4.822) 16.952 6.111 ( -0.000 -15.248 -8.150) 17.289 6.741 ( -0.000 6.514 -13.595) 15.075 7.142 ( 0.000 11.452 -0.453) 11.461 8.160 ( 0.000 27.594 2.735) 27.730 8.831 ( -0.000 -30.859 4.784) 31.227 12.768 ( -0.000 -3.299 -0.083) 3.300 14.014 ( -0.000 -19.017 6.433) 20.075 ======================= Grid point 154 (64/84) ======================= q-point: (-0.47 -0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -1.461 -1.405 -8.914) 9.142 2.007 ( 14.355 -16.373 -14.083) 25.932 2.351 ( 1.167 -0.849 -5.816) 5.992 2.795 ( -1.598 -2.019 11.782) 12.060 2.928 ( 4.130 -5.653 7.034) 9.925 3.066 ( -1.464 -8.112 -3.290) 8.875 3.216 ( 2.244 -9.360 -12.884) 16.082 3.603 ( 3.908 1.712 1.875) 4.660 3.771 ( 3.052 -8.407 -7.818) 11.879 4.325 ( -0.101 -4.283 6.055) 7.417 4.459 ( -7.500 -9.612 5.415) 13.341 4.556 ( 14.606 -1.838 4.334) 15.346 4.798 ( 0.139 -4.152 3.030) 5.142 5.210 ( 19.001 -20.184 2.974) 27.880 5.803 ( -2.465 -9.759 -4.193) 10.904 6.828 ( -4.965 7.668 -15.561) 18.044 7.410 ( 3.637 5.733 0.078) 6.790 8.287 ( 8.161 -21.651 5.030) 23.678 8.634 ( -12.374 23.880 -0.664) 26.904 12.781 ( 6.786 -4.185 0.188) 7.975 13.635 ( 8.006 -22.059 7.264) 24.566 ======================= Grid point 175 (65/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -0.000 -1.461 -0.000) 1.461 2.715 ( 0.000 14.636 0.000) 14.636 2.729 ( -0.000 -9.430 -0.000) 9.430 3.072 ( -0.000 -1.347 -0.000) 1.347 3.101 ( -0.000 -2.204 -0.000) 2.204 3.105 ( 0.000 21.841 0.000) 21.841 3.592 ( -0.000 -4.982 -0.000) 4.982 3.857 ( 0.000 3.776 0.000) 3.776 4.061 ( -0.000 -5.782 -0.000) 5.782 4.364 ( 0.000 0.919 0.000) 0.919 4.487 ( -0.000 -2.485 -0.000) 2.485 4.933 ( 0.000 4.778 0.000) 4.778 5.534 ( 0.000 9.297 0.000) 9.297 5.840 ( 0.000 0.169 0.000) 0.169 6.444 ( 0.000 22.553 0.000) 22.553 6.582 ( 0.000 3.370 0.000) 3.370 6.646 ( -0.000 -7.435 -0.000) 7.435 7.410 ( -0.000 -20.892 -0.000) 20.892 9.827 ( 0.000 8.622 0.000) 8.622 12.866 ( 0.000 0.991 0.000) 0.991 14.541 ( -0.000 -0.591 -0.000) 0.591 ======================= Grid point 176 (66/84) ======================= q-point: (-0.77 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 8.991 -3.669 -0.000) 9.711 2.503 ( -3.065 -7.938 -0.000) 8.509 2.920 ( 5.868 -2.622 -0.000) 6.427 3.088 ( 4.783 -3.594 -0.000) 5.983 3.149 ( 1.969 6.236 0.000) 6.539 3.208 ( -12.272 2.509 0.000) 12.526 3.707 ( 0.822 -12.954 -0.000) 12.980 3.760 ( 9.685 10.930 0.000) 14.603 3.984 ( -4.858 -1.011 0.000) 4.962 4.310 ( -5.990 -0.044 0.000) 5.990 4.516 ( 7.615 -1.978 -0.000) 7.867 4.978 ( -0.874 0.270 0.000) 0.915 5.117 ( -26.505 -7.770 0.000) 27.621 5.962 ( 4.247 -0.191 -0.000) 4.251 6.734 ( 11.277 -2.700 -0.000) 11.596 6.832 ( -10.199 10.423 0.000) 14.583 6.890 ( 17.346 7.725 -0.000) 18.988 6.969 ( -1.420 -5.904 -0.000) 6.073 9.803 ( 1.425 -10.402 -0.000) 10.499 13.026 ( 14.589 -1.669 -0.000) 14.685 14.427 ( -3.591 -5.614 -0.000) 6.664 ======================= Grid point 178 (67/84) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 9.740 -9.918 -0.000) 13.901 2.329 ( -5.568 -0.394 0.000) 5.582 2.936 ( 7.690 -7.896 -0.000) 11.022 2.951 ( -2.493 -5.894 -0.000) 6.400 3.191 ( 7.258 -2.947 -0.000) 7.833 3.214 ( -1.189 -5.489 -0.000) 5.616 3.594 ( 3.807 -0.292 -0.000) 3.818 3.817 ( -2.221 -2.875 -0.000) 3.633 4.101 ( 2.057 7.899 0.000) 8.162 4.153 ( -8.609 0.040 0.000) 8.609 4.474 ( -18.286 -8.742 0.000) 20.269 4.759 ( 14.724 4.184 -0.000) 15.307 4.931 ( 0.014 -2.796 -0.000) 2.796 5.990 ( -0.769 0.303 0.000) 0.827 6.315 ( -13.415 -16.087 -0.000) 20.947 6.954 ( 15.682 -2.404 -0.000) 15.865 7.244 ( -9.417 22.354 0.000) 24.256 7.284 ( 7.239 1.969 -0.000) 7.502 9.618 ( 17.529 -23.599 -0.000) 29.397 13.265 ( 15.791 -7.584 -0.000) 17.518 14.250 ( -0.224 -6.188 -0.000) 6.193 ======================= Grid point 180 (68/84) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 10.088 -10.088 -0.000) 14.267 2.262 ( -6.800 6.800 0.000) 9.616 2.869 ( 7.510 -7.510 -0.000) 10.621 2.933 ( 5.483 -5.483 -0.000) 7.755 3.078 ( 5.503 -5.503 -0.000) 7.782 3.249 ( 5.419 -5.419 -0.000) 7.664 3.633 ( 3.084 -3.084 -0.000) 4.361 3.948 ( -1.886 1.886 0.000) 2.668 4.015 ( -7.941 7.941 0.000) 11.230 4.088 ( 1.754 -1.754 -0.000) 2.480 4.184 ( -1.406 1.406 0.000) 1.988 4.889 ( 0.554 -0.554 -0.000) 0.783 5.085 ( 5.721 -5.721 -0.000) 8.091 5.902 ( -0.448 0.448 0.000) 0.633 5.978 ( -1.616 1.616 0.000) 2.285 7.192 ( 14.118 -14.118 -0.000) 19.965 7.270 ( -4.279 4.279 0.000) 6.051 7.382 ( -17.411 17.411 0.000) 24.623 9.573 ( 27.993 -27.993 -0.000) 39.588 13.338 ( 11.192 -11.192 -0.000) 15.828 14.191 ( 5.241 -5.241 -0.000) 7.412 ======================= Grid point 191 (69/84) ======================= q-point: (-0.42 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -0.000 -2.498 -13.227) 13.461 1.831 ( -0.000 -19.817 -15.065) 24.893 2.354 ( -0.000 4.410 -2.253) 4.952 2.798 ( 0.000 -10.706 14.541) 18.057 2.868 ( 0.000 -3.187 5.987) 6.783 3.110 ( -0.000 -12.465 -24.231) 27.250 3.188 ( -0.000 -2.131 -4.614) 5.082 3.600 ( 0.000 1.644 7.692) 7.866 3.731 ( -0.000 -9.572 -8.132) 12.560 4.317 ( 0.000 -8.795 9.102) 12.657 4.358 ( 0.000 -0.961 6.759) 6.827 4.609 ( -0.000 -11.435 -0.769) 11.461 4.794 ( 0.000 -2.303 3.868) 4.502 4.959 ( -0.000 -21.621 7.318) 22.826 5.834 ( -0.000 -11.478 -3.487) 11.996 6.908 ( -0.000 9.934 -15.720) 18.595 7.338 ( 0.000 7.817 -0.565) 7.837 8.209 ( -0.000 -25.251 5.464) 25.836 8.771 ( 0.000 28.341 -2.744) 28.473 12.703 ( -0.000 -2.932 -0.176) 2.938 13.552 ( -0.000 -26.377 8.656) 27.761 ======================= Grid point 192 (70/84) ======================= q-point: (-0.42 -0.24 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 8.394 -8.394 -22.739) 25.652 1.684 ( 15.190 -15.190 -17.759) 27.872 2.326 ( 0.067 -0.067 -1.803) 1.805 2.831 ( -3.057 3.057 -12.197) 12.941 2.838 ( 0.675 -0.675 8.133) 8.189 3.044 ( -3.099 3.099 1.449) 4.616 3.046 ( 6.658 -6.658 -7.887) 12.283 3.591 ( 1.045 -1.045 4.113) 4.371 3.650 ( 3.414 -3.414 -1.169) 4.968 4.209 ( 7.282 -7.282 13.629) 17.083 4.335 ( 1.406 -1.406 -1.834) 2.705 4.436 ( 8.330 -8.330 2.376) 12.017 4.767 ( 1.838 -1.838 4.317) 5.039 4.809 ( 16.013 -16.013 4.799) 23.149 5.685 ( 2.267 -2.267 0.634) 3.269 7.006 ( -9.693 9.693 -14.802) 20.174 7.481 ( -0.779 0.779 0.066) 1.104 7.910 ( 13.613 -13.613 6.089) 20.192 9.109 ( -19.904 19.904 -5.898) 28.760 12.704 ( 3.483 -3.483 0.085) 4.926 13.195 ( 19.080 -19.080 8.245) 28.215 ======================= Grid point 213 (71/84) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -0.000 -3.712 -0.000) 3.712 2.536 ( -0.000 -8.922 -0.000) 8.922 2.856 ( -0.000 -3.171 -0.000) 3.171 3.028 ( -0.000 -3.011 -0.000) 3.011 3.124 ( 0.000 6.971 0.000) 6.971 3.492 ( -0.000 -4.794 -0.000) 4.794 3.517 ( 0.000 18.541 0.000) 18.541 3.698 ( -0.000 -14.185 -0.000) 14.185 4.035 ( -0.000 -0.720 -0.000) 0.720 4.369 ( -0.000 -1.617 -0.000) 1.617 4.435 ( -0.000 -2.659 -0.000) 2.659 4.988 ( 0.000 0.475 0.000) 0.475 5.530 ( -0.000 -9.568 -0.000) 9.568 5.791 ( -0.000 -5.590 -0.000) 5.590 6.653 ( 0.000 4.265 0.000) 4.265 6.654 ( 0.000 8.099 0.000) 8.099 6.927 ( 0.000 23.928 0.000) 23.928 6.993 ( -0.000 -18.696 -0.000) 18.696 9.807 ( -0.000 -10.949 -0.000) 10.949 12.866 ( -0.000 -0.981 -0.000) 0.981 14.465 ( -0.000 -6.748 -0.000) 6.748 ======================= Grid point 215 (72/84) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 7.004 -6.303 -0.000) 9.422 2.380 ( -0.506 -4.105 -0.000) 4.136 2.764 ( 7.655 -11.062 -0.000) 13.452 3.006 ( 3.704 -4.557 -0.000) 5.873 3.191 ( -12.407 -2.792 0.000) 12.718 3.247 ( -2.329 -2.339 -0.000) 3.301 3.478 ( 6.538 -5.408 -0.000) 8.485 3.893 ( -3.869 -8.296 -0.000) 9.154 4.006 ( 8.172 11.572 0.000) 14.167 4.271 ( -3.456 -3.238 0.000) 4.737 4.475 ( 10.726 -2.053 -0.000) 10.921 4.906 ( -22.516 -12.408 0.000) 25.708 4.945 ( -0.671 -3.339 -0.000) 3.406 5.861 ( 13.700 -9.892 -0.000) 16.898 6.519 ( -6.624 -19.089 -0.000) 20.206 6.737 ( 3.283 3.424 0.000) 4.744 7.079 ( 12.426 9.926 -0.000) 15.904 7.416 ( -6.794 28.002 0.000) 28.814 9.423 ( 3.216 -26.138 -0.000) 26.335 12.964 ( 12.353 -4.157 -0.000) 13.034 14.261 ( -0.678 -11.004 -0.000) 11.025 ======================= Grid point 217 (73/84) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 6.018 -6.946 -0.000) 9.190 2.380 ( -2.316 5.510 0.000) 5.977 2.749 ( 12.088 -10.312 -0.000) 15.889 2.805 ( -3.795 -7.926 -0.000) 8.787 3.005 ( 1.629 -13.212 -0.000) 13.312 3.124 ( 6.318 -3.760 -0.000) 7.353 3.568 ( 2.924 -5.164 -0.000) 5.934 3.823 ( 8.358 5.008 -0.000) 9.743 4.132 ( -3.419 -3.651 -0.000) 5.002 4.183 ( 1.132 0.054 -0.000) 1.134 4.296 ( -16.383 -6.966 0.000) 17.803 4.826 ( 15.217 0.300 -0.000) 15.220 4.878 ( 3.210 -1.575 -0.000) 3.576 5.909 ( 10.180 -9.242 -0.000) 13.749 6.009 ( -7.883 -12.705 -0.000) 14.952 6.917 ( 9.663 -0.786 -0.000) 9.695 7.342 ( -0.685 3.497 0.000) 3.563 7.733 ( -16.508 25.237 0.000) 30.156 9.071 ( 19.656 -28.521 -0.000) 34.638 13.100 ( 12.217 -8.422 -0.000) 14.839 14.069 ( 6.015 -11.653 -0.000) 13.113 ======================= Grid point 230 (74/84) ======================= q-point: (-0.38 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -0.000 -14.389 -19.484) 24.221 1.586 ( -0.000 -18.850 -23.293) 29.965 2.347 ( -0.000 -1.550 -15.920) 15.995 2.815 ( 0.000 -1.916 6.332) 6.615 2.872 ( 0.000 17.590 -4.713) 18.210 2.939 ( -0.000 -8.872 -7.730) 11.767 3.152 ( -0.000 -1.321 -4.514) 4.703 3.588 ( 0.000 -1.553 1.564) 2.204 3.620 ( 0.000 0.480 7.656) 7.671 4.124 ( 0.000 -10.492 12.477) 16.302 4.254 ( -0.000 -8.814 2.687) 9.215 4.436 ( -0.000 -5.663 -1.165) 5.782 4.551 ( -0.000 -16.332 3.860) 16.781 4.783 ( 0.000 0.521 6.328) 6.350 5.671 ( 0.000 -4.480 3.734) 5.832 7.146 ( -0.000 13.570 -11.961) 18.088 7.456 ( 0.000 3.873 -0.661) 3.929 7.772 ( -0.000 -17.712 5.001) 18.404 9.334 ( 0.000 25.194 -6.040) 25.908 12.655 ( -0.000 -1.694 -0.262) 1.714 12.984 ( -0.000 -27.697 7.102) 28.593 ======================= Grid point 252 (75/84) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -0.000 -4.000 -0.000) 4.000 2.383 ( -0.000 -5.900 -0.000) 5.900 2.679 ( -0.000 -12.471 -0.000) 12.471 2.953 ( -0.000 -4.282 -0.000) 4.282 3.291 ( 0.000 7.814 0.000) 7.814 3.386 ( -0.000 -16.373 -0.000) 16.373 3.401 ( -0.000 -4.174 -0.000) 4.174 3.851 ( 0.000 14.417 0.000) 14.417 3.937 ( -0.000 -9.536 -0.000) 9.536 4.304 ( -0.000 -4.186 -0.000) 4.186 4.371 ( -0.000 -4.049 -0.000) 4.049 4.952 ( -0.000 -3.848 -0.000) 3.848 5.237 ( -0.000 -17.167 -0.000) 17.167 5.608 ( -0.000 -12.380 -0.000) 12.380 6.585 ( -0.000 -19.524 -0.000) 19.524 6.763 ( 0.000 6.508 0.000) 6.508 6.891 ( 0.000 13.321 0.000) 13.321 7.489 ( 0.000 29.621 0.000) 29.621 9.405 ( -0.000 -27.502 -0.000) 27.502 12.829 ( -0.000 -2.567 -0.000) 2.567 14.269 ( -0.000 -12.776 -0.000) 12.776 ======================= Grid point 254 (76/84) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 1.495 -0.203 -0.000) 1.509 2.353 ( 2.733 2.196 -0.000) 3.506 2.501 ( 10.785 -14.522 -0.000) 18.089 2.907 ( 1.734 -5.059 -0.000) 5.348 3.003 ( -1.124 -17.798 -0.000) 17.833 3.125 ( -11.774 -3.481 0.000) 12.278 3.490 ( 5.144 0.189 -0.000) 5.147 3.702 ( 2.717 -7.275 -0.000) 7.766 4.146 ( 2.652 -0.167 -0.000) 2.657 4.186 ( -1.844 -5.504 -0.000) 5.805 4.455 ( 17.664 1.318 -0.000) 17.713 4.644 ( -17.289 -12.666 0.000) 21.432 4.855 ( 0.642 -5.160 -0.000) 5.200 5.579 ( 19.671 -17.514 -0.000) 26.338 6.152 ( -5.336 -16.880 -0.000) 17.704 6.850 ( -2.072 7.048 0.000) 7.346 7.268 ( 7.416 8.407 0.000) 11.211 8.014 ( -10.439 30.860 0.000) 32.578 8.818 ( 6.023 -31.631 -0.000) 32.200 12.871 ( 9.346 -4.814 -0.000) 10.513 13.972 ( 3.335 -17.770 -0.000) 18.080 ======================= Grid point 256 (77/84) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -1.323 1.323 0.000) 1.871 2.513 ( 13.897 -13.897 -0.000) 19.654 2.542 ( -6.780 6.780 0.000) 9.588 2.675 ( 0.903 -0.903 -0.000) 1.277 2.734 ( 11.908 -11.908 -0.000) 16.840 3.040 ( 4.227 -4.227 -0.000) 5.978 3.450 ( 4.838 -4.838 -0.000) 6.842 3.931 ( 5.852 -5.852 -0.000) 8.276 3.958 ( 1.419 -1.419 -0.000) 2.007 4.117 ( 5.878 -5.878 -0.000) 8.313 4.283 ( -4.386 4.386 0.000) 6.202 4.788 ( 3.092 -3.092 -0.000) 4.373 4.789 ( 8.953 -8.953 -0.000) 12.661 5.609 ( 19.661 -19.661 -0.000) 27.804 5.849 ( 2.809 -2.809 -0.000) 3.972 6.930 ( -2.113 2.113 0.000) 2.988 7.410 ( -2.532 2.532 0.000) 3.581 8.234 ( -23.553 23.553 0.000) 33.309 8.545 ( 21.911 -21.911 -0.000) 30.987 12.932 ( 8.164 -8.164 -0.000) 11.546 13.800 ( 14.014 -14.014 -0.000) 19.819 ======================= Grid point 270 (78/84) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -0.000 -0.000 -22.038) 22.038 1.313 ( -0.000 -0.000 -22.038) 22.038 2.372 ( -0.000 -0.000 -47.074) 47.074 2.795 ( 0.000 0.000 6.356) 6.356 2.795 ( 0.000 0.000 6.356) 6.356 3.138 ( -0.000 -0.000 -4.478) 4.478 3.138 ( -0.000 -0.000 -4.478) 4.478 3.624 ( 0.000 0.000 7.683) 7.683 3.624 ( 0.000 0.000 7.683) 7.683 3.960 ( 0.000 0.000 17.339) 17.339 4.120 ( 0.000 0.000 0.171) 0.171 4.379 ( -0.000 -0.000 -1.313) 1.313 4.379 ( -0.000 -0.000 -1.313) 1.313 4.791 ( 0.000 0.000 7.276) 7.276 5.634 ( 0.000 0.000 8.875) 8.875 7.400 ( -0.000 -0.000 -3.025) 3.025 7.495 ( -0.000 -0.000 -0.699) 0.699 7.495 ( -0.000 -0.000 -0.699) 0.699 9.638 ( -0.000 -0.000 -1.315) 1.315 12.638 ( -0.000 -0.000 -0.296) 0.296 12.638 ( -0.000 -0.000 -0.296) 0.296 ======================= Grid point 292 (79/84) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.000 3.940 0.000) 3.940 2.321 ( 0.000 0.854 0.000) 0.854 2.380 ( -0.000 -16.677 -0.000) 16.677 2.862 ( -0.000 -4.475 -0.000) 4.475 3.023 ( -0.000 -20.464 -0.000) 20.464 3.324 ( -0.000 -3.468 -0.000) 3.468 3.419 ( 0.000 4.821 0.000) 4.821 3.685 ( -0.000 -13.443 -0.000) 13.443 4.080 ( 0.000 6.229 0.000) 6.229 4.205 ( -0.000 -6.001 -0.000) 6.001 4.260 ( -0.000 -5.932 -0.000) 5.932 4.848 ( -0.000 -5.804 -0.000) 5.804 4.894 ( -0.000 -15.889 -0.000) 15.889 5.294 ( -0.000 -18.523 -0.000) 18.523 6.207 ( -0.000 -17.691 -0.000) 17.691 6.909 ( 0.000 7.896 0.000) 7.896 7.147 ( 0.000 11.517 0.000) 11.517 8.124 ( 0.000 32.989 0.000) 32.989 8.769 ( -0.000 -33.290 -0.000) 33.290 12.769 ( -0.000 -3.249 -0.000) 3.249 13.938 ( -0.000 -20.217 -0.000) 20.217 ======================= Grid point 294 (80/84) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( -6.512 10.676 0.000) 12.505 2.199 ( 14.861 -14.814 -0.000) 20.983 2.503 ( 3.661 13.029 0.000) 13.534 2.569 ( 4.732 -24.688 -0.000) 25.137 2.813 ( -1.037 -3.799 -0.000) 3.938 3.057 ( -11.479 -3.166 0.000) 11.908 3.403 ( -0.513 -5.190 -0.000) 5.216 3.679 ( 12.088 1.817 -0.000) 12.224 3.988 ( 5.642 -13.489 -0.000) 14.621 4.027 ( -2.242 -10.378 -0.000) 10.617 4.437 ( -10.330 -6.819 0.000) 12.378 4.496 ( 16.889 -0.048 -0.000) 16.889 4.757 ( 0.989 -4.005 -0.000) 4.125 5.177 ( 21.087 -21.415 -0.000) 30.054 5.854 ( -1.762 -12.075 -0.000) 12.203 7.003 ( -4.934 7.854 0.000) 9.276 7.410 ( 3.052 5.490 0.000) 6.281 8.228 ( 9.219 -25.071 -0.000) 26.712 8.639 ( -15.199 30.083 0.000) 33.705 12.778 ( 6.474 -4.210 -0.000) 7.722 13.552 ( 9.302 -22.972 -0.000) 24.784 ======================= Grid point 333 (81/84) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 0.000 15.740 0.000) 15.740 2.027 ( -0.000 -17.548 -0.000) 17.548 2.465 ( 0.000 14.195 0.000) 14.195 2.524 ( -0.000 -28.971 -0.000) 28.971 2.779 ( -0.000 -3.573 -0.000) 3.573 3.262 ( -0.000 -2.610 -0.000) 2.610 3.470 ( -0.000 -6.722 -0.000) 6.722 3.489 ( 0.000 2.193 0.000) 2.193 3.926 ( -0.000 -17.269 -0.000) 17.269 4.048 ( -0.000 -9.758 -0.000) 9.758 4.269 ( 0.000 2.001 0.000) 2.001 4.618 ( -0.000 -11.176 -0.000) 11.176 4.747 ( -0.000 -3.685 -0.000) 3.685 4.883 ( -0.000 -20.989 -0.000) 20.989 5.877 ( -0.000 -14.749 -0.000) 14.749 7.080 ( 0.000 8.953 0.000) 8.953 7.344 ( 0.000 7.883 0.000) 7.883 8.145 ( -0.000 -26.822 -0.000) 26.822 8.800 ( 0.000 33.040 0.000) 33.040 12.705 ( -0.000 -2.874 -0.000) 2.874 13.455 ( -0.000 -26.970 -0.000) 26.970 ======================= Grid point 335 (82/84) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 14.016 -14.016 -0.000) 19.822 2.085 ( 18.825 -18.825 -0.000) 26.622 2.162 ( -15.242 15.242 0.000) 21.555 2.718 ( -0.485 0.485 0.000) 0.685 2.864 ( -9.481 9.481 0.000) 13.408 3.027 ( -4.932 4.932 0.000) 6.976 3.359 ( -1.143 1.143 0.000) 1.617 3.663 ( 6.272 -6.272 -0.000) 8.869 3.681 ( 14.713 -14.713 -0.000) 20.807 3.832 ( 5.151 -5.151 -0.000) 7.285 4.379 ( -0.930 0.930 0.000) 1.315 4.385 ( 10.228 -10.228 -0.000) 14.465 4.711 ( 0.832 -0.832 -0.000) 1.176 4.767 ( 17.786 -17.786 -0.000) 25.153 5.678 ( 5.316 -5.316 -0.000) 7.518 7.162 ( -7.708 7.708 0.000) 10.900 7.481 ( -1.101 1.101 0.000) 1.558 7.842 ( 12.781 -12.781 -0.000) 18.076 9.172 ( -20.742 20.742 0.000) 29.333 12.703 ( 3.298 -3.298 -0.000) 4.664 13.109 ( 18.365 -18.365 -0.000) 25.972 ======================= Grid point 375 (83/84) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -0.000 -12.263 -0.000) 12.263 1.914 ( -0.000 -28.161 -0.000) 28.161 2.359 ( 0.000 21.933 0.000) 21.933 2.723 ( -0.000 -1.952 -0.000) 1.952 2.865 ( 0.000 22.354 0.000) 22.354 3.220 ( -0.000 -1.433 -0.000) 1.433 3.421 ( 0.000 1.741 0.000) 1.741 3.505 ( -0.000 -22.875 -0.000) 22.875 3.515 ( 0.000 0.586 0.000) 0.586 3.806 ( -0.000 -13.810 -0.000) 13.810 4.226 ( -0.000 -6.141 -0.000) 6.141 4.449 ( -0.000 -5.510 -0.000) 5.510 4.522 ( -0.000 -12.844 -0.000) 12.844 4.704 ( -0.000 -0.869 -0.000) 0.869 5.628 ( -0.000 -9.272 -0.000) 9.272 7.269 ( 0.000 9.610 0.000) 9.610 7.464 ( 0.000 3.916 0.000) 3.916 7.718 ( -0.000 -15.576 -0.000) 15.576 9.396 ( 0.000 23.643 0.000) 23.643 12.658 ( -0.000 -1.655 -0.000) 1.655 12.913 ( -0.000 -23.849 -0.000) 23.849 ======================= Grid point 418 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -0.000 -0.000 -0.000) 0.000 1.581 ( -0.000 -0.000 -0.000) 0.000 2.703 ( -0.000 -0.000 -0.000) 0.000 2.703 ( -0.000 -0.000 -0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.520 ( -0.000 -0.000 -0.000) 0.000 3.520 ( -0.000 -0.000 -0.000) 0.000 3.569 ( -0.000 -0.000 -0.000) 0.000 4.118 ( -0.000 -0.000 -0.000) 0.000 4.393 ( -0.000 -0.000 -0.000) 0.000 4.393 ( -0.000 -0.000 -0.000) 0.000 4.697 ( -0.000 -0.000 -0.000) 0.000 5.530 ( -0.000 -0.000 -0.000) 0.000 7.436 ( -0.000 -0.000 -0.000) 0.000 7.503 ( -0.000 -0.000 -0.000) 0.000 7.503 ( -0.000 -0.000 -0.000) 0.000 9.654 ( -0.000 -0.000 -0.000) 0.000 12.641 ( -0.000 -0.000 -0.000) 0.000 12.641 ( -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 2071.318 2071.318 1676.122 0.000 0.000 0.000 3/15246 20.0 151.096 151.096 93.760 0.000 0.000 0.000 3/15246 30.0 46.974 46.974 27.229 0.000 0.000 0.000 3/15246 40.0 25.283 25.283 14.556 0.000 0.000 0.000 3/15246 50.0 16.990 16.990 9.842 0.000 0.000 0.000 3/15246 60.0 12.840 12.840 7.459 0.000 0.000 0.000 3/15246 70.0 10.413 10.413 6.033 0.000 0.000 0.000 3/15246 80.0 8.840 8.840 5.085 0.000 0.000 0.000 3/15246 90.0 7.742 7.742 4.407 0.000 0.000 0.000 3/15246 100.0 6.933 6.933 3.898 0.000 0.000 0.000 3/15246 110.0 6.308 6.308 3.500 0.000 0.000 0.000 3/15246 120.0 5.809 5.809 3.181 0.000 0.000 0.000 3/15246 130.0 5.399 5.399 2.917 0.000 0.000 0.000 3/15246 140.0 5.054 5.054 2.697 0.000 0.000 0.000 3/15246 150.0 4.758 4.758 2.509 0.000 0.000 0.000 3/15246 160.0 4.500 4.500 2.346 0.000 0.000 0.000 3/15246 170.0 4.272 4.272 2.205 0.000 0.000 0.000 3/15246 180.0 4.069 4.069 2.080 0.000 0.000 0.000 3/15246 190.0 3.886 3.886 1.969 0.000 0.000 0.000 3/15246 200.0 3.719 3.719 1.869 0.000 0.000 0.000 3/15246 210.0 3.568 3.568 1.780 0.000 0.000 0.000 3/15246 220.0 3.428 3.428 1.699 0.000 0.000 0.000 3/15246 230.0 3.300 3.300 1.625 0.000 0.000 0.000 3/15246 240.0 3.180 3.180 1.558 0.000 0.000 0.000 3/15246 250.0 3.070 3.070 1.496 0.000 0.000 0.000 3/15246 260.0 2.967 2.967 1.438 0.000 0.000 0.000 3/15246 270.0 2.870 2.870 1.385 0.000 0.000 0.000 3/15246 280.0 2.780 2.780 1.336 0.000 0.000 0.000 3/15246 290.0 2.695 2.695 1.291 0.000 0.000 0.000 3/15246 300.0 2.615 2.615 1.248 0.000 0.000 0.000 3/15246 310.0 2.539 2.539 1.208 0.000 0.000 0.000 3/15246 320.0 2.468 2.468 1.171 0.000 0.000 0.000 3/15246 330.0 2.400 2.400 1.135 0.000 0.000 0.000 3/15246 340.0 2.336 2.336 1.102 0.000 0.000 0.000 3/15246 350.0 2.276 2.276 1.071 0.000 0.000 0.000 3/15246 360.0 2.218 2.218 1.042 0.000 0.000 0.000 3/15246 370.0 2.163 2.163 1.014 0.000 0.000 0.000 3/15246 380.0 2.111 2.111 0.987 0.000 0.000 0.000 3/15246 390.0 2.061 2.061 0.962 0.000 0.000 0.000 3/15246 400.0 2.013 2.013 0.939 0.000 0.000 0.000 3/15246 410.0 1.968 1.968 0.916 0.000 0.000 0.000 3/15246 420.0 1.924 1.924 0.894 0.000 0.000 0.000 3/15246 430.0 1.883 1.883 0.874 0.000 0.000 0.000 3/15246 440.0 1.843 1.843 0.854 0.000 0.000 0.000 3/15246 450.0 1.804 1.804 0.835 0.000 0.000 0.000 3/15246 460.0 1.767 1.767 0.817 0.000 0.000 0.000 3/15246 470.0 1.732 1.732 0.800 0.000 0.000 0.000 3/15246 480.0 1.698 1.698 0.783 0.000 0.000 0.000 3/15246 490.0 1.665 1.665 0.768 0.000 0.000 0.000 3/15246 500.0 1.634 1.634 0.752 0.000 0.000 0.000 3/15246 510.0 1.603 1.603 0.738 0.000 0.000 0.000 3/15246 520.0 1.574 1.574 0.724 0.000 0.000 0.000 3/15246 530.0 1.546 1.546 0.710 0.000 0.000 0.000 3/15246 540.0 1.519 1.519 0.697 0.000 0.000 0.000 3/15246 550.0 1.492 1.492 0.685 0.000 0.000 0.000 3/15246 560.0 1.467 1.467 0.672 0.000 0.000 0.000 3/15246 570.0 1.442 1.442 0.661 0.000 0.000 0.000 3/15246 580.0 1.419 1.419 0.649 0.000 0.000 0.000 3/15246 590.0 1.396 1.396 0.638 0.000 0.000 0.000 3/15246 600.0 1.373 1.373 0.628 0.000 0.000 0.000 3/15246 610.0 1.352 1.352 0.618 0.000 0.000 0.000 3/15246 620.0 1.331 1.331 0.608 0.000 0.000 0.000 3/15246 630.0 1.310 1.310 0.598 0.000 0.000 0.000 3/15246 640.0 1.291 1.291 0.589 0.000 0.000 0.000 3/15246 650.0 1.271 1.271 0.580 0.000 0.000 0.000 3/15246 660.0 1.253 1.253 0.571 0.000 0.000 0.000 3/15246 670.0 1.235 1.235 0.563 0.000 0.000 0.000 3/15246 680.0 1.217 1.217 0.554 0.000 0.000 0.000 3/15246 690.0 1.200 1.200 0.546 0.000 0.000 0.000 3/15246 700.0 1.184 1.184 0.539 0.000 0.000 0.000 3/15246 710.0 1.167 1.167 0.531 0.000 0.000 0.000 3/15246 720.0 1.152 1.152 0.524 0.000 0.000 0.000 3/15246 730.0 1.136 1.136 0.517 0.000 0.000 0.000 3/15246 740.0 1.121 1.121 0.510 0.000 0.000 0.000 3/15246 750.0 1.107 1.107 0.503 0.000 0.000 0.000 3/15246 760.0 1.093 1.093 0.496 0.000 0.000 0.000 3/15246 770.0 1.079 1.079 0.490 0.000 0.000 0.000 3/15246 780.0 1.065 1.065 0.484 0.000 0.000 0.000 3/15246 790.0 1.052 1.052 0.478 0.000 0.000 0.000 3/15246 800.0 1.039 1.039 0.472 0.000 0.000 0.000 3/15246 810.0 1.027 1.027 0.466 0.000 0.000 0.000 3/15246 820.0 1.015 1.015 0.460 0.000 0.000 0.000 3/15246 830.0 1.003 1.003 0.455 0.000 0.000 0.000 3/15246 840.0 0.991 0.991 0.449 0.000 0.000 0.000 3/15246 850.0 0.980 0.980 0.444 0.000 0.000 0.000 3/15246 860.0 0.969 0.969 0.439 0.000 0.000 0.000 3/15246 870.0 0.958 0.958 0.434 0.000 0.000 0.000 3/15246 880.0 0.947 0.947 0.429 0.000 0.000 0.000 3/15246 890.0 0.937 0.937 0.424 0.000 0.000 0.000 3/15246 900.0 0.926 0.926 0.420 0.000 0.000 0.000 3/15246 910.0 0.917 0.917 0.415 0.000 0.000 0.000 3/15246 920.0 0.907 0.907 0.410 0.000 0.000 0.000 3/15246 930.0 0.897 0.897 0.406 0.000 0.000 0.000 3/15246 940.0 0.888 0.888 0.402 0.000 0.000 0.000 3/15246 950.0 0.879 0.879 0.398 0.000 0.000 0.000 3/15246 960.0 0.870 0.870 0.393 0.000 0.000 0.000 3/15246 970.0 0.861 0.861 0.389 0.000 0.000 0.000 3/15246 980.0 0.852 0.852 0.385 0.000 0.000 0.000 3/15246 990.0 0.844 0.844 0.382 0.000 0.000 0.000 3/15246 1000.0 0.836 0.836 0.378 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 2026-01-07 23:02:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|