----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:13:48]------------------------- 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 -2.317454765000000 2.317454765000000 7.937738620000000 b 2.317454765000000 -2.317454765000000 7.937738620000000 c 2.317454765000000 2.317454765000000 -7.937738620000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 Na 0.85697015305969 0.85697015305969 0.00000000000000 22.990 *3 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.14302984694031 0.14302984694031 0.00000000000000 22.990 5 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 *6 I 0.65311567908424 0.65311567908424 0.00000000000000 126.904 7 I 0.34688432091576 0.34688432091576 0.00000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.634909530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.634909530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.875477240000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 *3 Na 0.50000000000000 0.50000000000000 0.35697015305969 22.990 > 2 *4 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 5 Na 0.00000000000000 0.00000000000000 0.14302984694031 22.990 > 4 6 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 5 7 Na 0.00000000000000 0.00000000000000 0.85697015305969 22.990 > 2 8 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 9 Na 0.50000000000000 0.50000000000000 0.64302984694031 22.990 > 4 10 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 5 *11 I 0.50000000000000 0.50000000000000 0.15311567908424 126.904 > 6 12 I 0.00000000000000 0.00000000000000 0.34688432091576 126.904 > 7 13 I 0.00000000000000 0.00000000000000 0.65311567908424 126.904 > 6 14 I 0.50000000000000 0.50000000000000 0.84688432091576 126.904 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.904728589999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.904728589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.875477240000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 *19 Na 0.16666666666667 0.16666666666667 0.35697015305969 22.990 > 2 20 Na 0.50000000000000 0.16666666666667 0.35697015305969 22.990 > 2 21 Na 0.83333333333333 0.16666666666667 0.35697015305969 22.990 > 2 22 Na 0.16666666666667 0.50000000000000 0.35697015305969 22.990 > 2 23 Na 0.50000000000000 0.50000000000000 0.35697015305969 22.990 > 2 24 Na 0.83333333333333 0.50000000000000 0.35697015305969 22.990 > 2 25 Na 0.16666666666667 0.83333333333333 0.35697015305969 22.990 > 2 26 Na 0.50000000000000 0.83333333333333 0.35697015305969 22.990 > 2 27 Na 0.83333333333333 0.83333333333333 0.35697015305969 22.990 > 2 *28 Na 0.16666666666667 0.00000000000000 0.00000000000000 22.990 > 3 29 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 30 Na 0.83333333333333 0.00000000000000 0.00000000000000 22.990 > 3 31 Na 0.16666666666667 0.33333333333333 0.00000000000000 22.990 > 3 32 Na 0.50000000000000 0.33333333333333 0.00000000000000 22.990 > 3 33 Na 0.83333333333333 0.33333333333333 0.00000000000000 22.990 > 3 34 Na 0.16666666666667 0.66666666666667 0.00000000000000 22.990 > 3 35 Na 0.50000000000000 0.66666666666667 0.00000000000000 22.990 > 3 36 Na 0.83333333333333 0.66666666666667 0.00000000000000 22.990 > 3 37 Na 0.00000000000000 0.00000000000000 0.14302984694031 22.990 > 4 38 Na 0.33333333333333 0.00000000000000 0.14302984694031 22.990 > 4 39 Na 0.66666666666667 0.00000000000000 0.14302984694031 22.990 > 4 40 Na 0.00000000000000 0.33333333333333 0.14302984694031 22.990 > 4 41 Na 0.33333333333333 0.33333333333333 0.14302984694031 22.990 > 4 42 Na 0.66666666666667 0.33333333333333 0.14302984694031 22.990 > 4 43 Na 0.00000000000000 0.66666666666667 0.14302984694031 22.990 > 4 44 Na 0.33333333333333 0.66666666666667 0.14302984694031 22.990 > 4 45 Na 0.66666666666667 0.66666666666667 0.14302984694031 22.990 > 4 46 Na 0.00000000000000 0.16666666666667 0.00000000000000 22.990 > 5 47 Na 0.33333333333333 0.16666666666667 0.00000000000000 22.990 > 5 48 Na 0.66666666666667 0.16666666666667 0.00000000000000 22.990 > 5 49 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 5 50 Na 0.33333333333333 0.50000000000000 0.00000000000000 22.990 > 5 51 Na 0.66666666666667 0.50000000000000 0.00000000000000 22.990 > 5 52 Na 0.00000000000000 0.83333333333333 0.00000000000000 22.990 > 5 53 Na 0.33333333333333 0.83333333333333 0.00000000000000 22.990 > 5 54 Na 0.66666666666667 0.83333333333333 0.00000000000000 22.990 > 5 55 Na 0.00000000000000 0.00000000000000 0.85697015305969 22.990 > 2 56 Na 0.33333333333333 0.00000000000000 0.85697015305969 22.990 > 2 57 Na 0.66666666666667 0.00000000000000 0.85697015305969 22.990 > 2 58 Na 0.00000000000000 0.33333333333333 0.85697015305969 22.990 > 2 59 Na 0.33333333333333 0.33333333333333 0.85697015305969 22.990 > 2 60 Na 0.66666666666667 0.33333333333333 0.85697015305969 22.990 > 2 61 Na 0.00000000000000 0.66666666666667 0.85697015305969 22.990 > 2 62 Na 0.33333333333333 0.66666666666667 0.85697015305969 22.990 > 2 63 Na 0.66666666666667 0.66666666666667 0.85697015305969 22.990 > 2 64 Na 0.00000000000000 0.16666666666667 0.50000000000000 22.990 > 3 65 Na 0.33333333333333 0.16666666666667 0.50000000000000 22.990 > 3 66 Na 0.66666666666667 0.16666666666667 0.50000000000000 22.990 > 3 67 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 68 Na 0.33333333333333 0.50000000000000 0.50000000000000 22.990 > 3 69 Na 0.66666666666667 0.50000000000000 0.50000000000000 22.990 > 3 70 Na 0.00000000000000 0.83333333333333 0.50000000000000 22.990 > 3 71 Na 0.33333333333333 0.83333333333333 0.50000000000000 22.990 > 3 72 Na 0.66666666666667 0.83333333333333 0.50000000000000 22.990 > 3 73 Na 0.16666666666667 0.16666666666667 0.64302984694031 22.990 > 4 74 Na 0.50000000000000 0.16666666666667 0.64302984694031 22.990 > 4 75 Na 0.83333333333333 0.16666666666667 0.64302984694031 22.990 > 4 76 Na 0.16666666666667 0.50000000000000 0.64302984694031 22.990 > 4 77 Na 0.50000000000000 0.50000000000000 0.64302984694031 22.990 > 4 78 Na 0.83333333333333 0.50000000000000 0.64302984694031 22.990 > 4 79 Na 0.16666666666667 0.83333333333333 0.64302984694031 22.990 > 4 80 Na 0.50000000000000 0.83333333333333 0.64302984694031 22.990 > 4 81 Na 0.83333333333333 0.83333333333333 0.64302984694031 22.990 > 4 82 Na 0.16666666666667 0.00000000000000 0.50000000000000 22.990 > 5 83 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 5 84 Na 0.83333333333333 0.00000000000000 0.50000000000000 22.990 > 5 85 Na 0.16666666666667 0.33333333333333 0.50000000000000 22.990 > 5 86 Na 0.50000000000000 0.33333333333333 0.50000000000000 22.990 > 5 87 Na 0.83333333333333 0.33333333333333 0.50000000000000 22.990 > 5 88 Na 0.16666666666667 0.66666666666667 0.50000000000000 22.990 > 5 89 Na 0.50000000000000 0.66666666666667 0.50000000000000 22.990 > 5 90 Na 0.83333333333333 0.66666666666667 0.50000000000000 22.990 > 5 *91 I 0.16666666666667 0.16666666666667 0.15311567908424 126.904 > 6 92 I 0.50000000000000 0.16666666666667 0.15311567908424 126.904 > 6 93 I 0.83333333333333 0.16666666666667 0.15311567908424 126.904 > 6 94 I 0.16666666666667 0.50000000000000 0.15311567908424 126.904 > 6 95 I 0.50000000000000 0.50000000000000 0.15311567908424 126.904 > 6 96 I 0.83333333333333 0.50000000000000 0.15311567908424 126.904 > 6 97 I 0.16666666666667 0.83333333333333 0.15311567908424 126.904 > 6 98 I 0.50000000000000 0.83333333333333 0.15311567908424 126.904 > 6 99 I 0.83333333333333 0.83333333333333 0.15311567908424 126.904 > 6 100 I 0.00000000000000 0.00000000000000 0.34688432091576 126.904 > 7 101 I 0.33333333333333 0.00000000000000 0.34688432091576 126.904 > 7 102 I 0.66666666666667 0.00000000000000 0.34688432091576 126.904 > 7 103 I 0.00000000000000 0.33333333333333 0.34688432091576 126.904 > 7 104 I 0.33333333333333 0.33333333333333 0.34688432091576 126.904 > 7 105 I 0.66666666666667 0.33333333333333 0.34688432091576 126.904 > 7 106 I 0.00000000000000 0.66666666666667 0.34688432091576 126.904 > 7 107 I 0.33333333333333 0.66666666666667 0.34688432091576 126.904 > 7 108 I 0.66666666666667 0.66666666666667 0.34688432091576 126.904 > 7 109 I 0.00000000000000 0.00000000000000 0.65311567908424 126.904 > 6 110 I 0.33333333333333 0.00000000000000 0.65311567908424 126.904 > 6 111 I 0.66666666666667 0.00000000000000 0.65311567908424 126.904 > 6 112 I 0.00000000000000 0.33333333333333 0.65311567908424 126.904 > 6 113 I 0.33333333333333 0.33333333333333 0.65311567908424 126.904 > 6 114 I 0.66666666666667 0.33333333333333 0.65311567908424 126.904 > 6 115 I 0.00000000000000 0.66666666666667 0.65311567908424 126.904 > 6 116 I 0.33333333333333 0.66666666666667 0.65311567908424 126.904 > 6 117 I 0.66666666666667 0.66666666666667 0.65311567908424 126.904 > 6 118 I 0.16666666666667 0.16666666666667 0.84688432091576 126.904 > 7 119 I 0.50000000000000 0.16666666666667 0.84688432091576 126.904 > 7 120 I 0.83333333333333 0.16666666666667 0.84688432091576 126.904 > 7 121 I 0.16666666666667 0.50000000000000 0.84688432091576 126.904 > 7 122 I 0.50000000000000 0.50000000000000 0.84688432091576 126.904 > 7 123 I 0.83333333333333 0.50000000000000 0.84688432091576 126.904 > 7 124 I 0.16666666666667 0.83333333333333 0.84688432091576 126.904 > 7 125 I 0.50000000000000 0.83333333333333 0.84688432091576 126.904 > 7 126 I 0.83333333333333 0.83333333333333 0.84688432091576 126.904 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6074513 0.0000000 0.0000000 0.0000000 3.6074513 0.0000000 0.0000000 0.0000000 3.5651680 -------------------------- Born effective charges -------------------------- 1 O -2.0012608 0.0000000 0.0000000 0.0000000 -2.0012608 0.0000000 0.0000000 0.0000000 -1.9896182 2 Na 1.1931671 0.0000000 0.0000000 0.0000000 1.1931671 0.0000000 0.0000000 0.0000000 1.0140585 3 Na 0.8717170 0.0000000 0.0000000 0.0000000 1.1548396 0.0000000 0.0000000 0.0000000 1.1538072 4 Na 1.1931671 0.0000000 0.0000000 0.0000000 1.1931671 0.0000000 0.0000000 0.0000000 1.0140585 5 Na 1.1548396 0.0000000 0.0000000 0.0000000 0.8717170 0.0000000 0.0000000 0.0000000 1.1538072 6 I -1.2058150 0.0000000 0.0000000 0.0000000 -1.2058150 0.0000000 0.0000000 0.0000000 -1.1730566 7 I -1.2058150 0.0000000 0.0000000 0.0000000 -1.2058150 0.0000000 0.0000000 0.0000000 -1.1730566 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 32 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (32, 32), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.257 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.263 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 32 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (32, 32), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:13:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:13:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 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 -2.317454765000000 2.317454765000000 7.937738620000000 b 2.317454765000000 -2.317454765000000 7.937738620000000 c 2.317454765000000 2.317454765000000 -7.937738620000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Na 0.85697015305969 0.85697015305969 0.00000000000000 22.990 3 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.14302984694031 0.14302984694031 0.00000000000000 22.990 5 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 6 I 0.65311567908424 0.65311567908424 0.00000000000000 126.904 7 I 0.34688432091576 0.34688432091576 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.904728589999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.904728589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.875477240000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 Na 0.16666666666667 0.16666666666667 0.35697015305969 22.990 > 19 20 Na 0.50000000000000 0.16666666666667 0.35697015305969 22.990 > 19 21 Na 0.83333333333333 0.16666666666667 0.35697015305969 22.990 > 19 22 Na 0.16666666666667 0.50000000000000 0.35697015305969 22.990 > 19 23 Na 0.50000000000000 0.50000000000000 0.35697015305969 22.990 > 19 24 Na 0.83333333333333 0.50000000000000 0.35697015305969 22.990 > 19 25 Na 0.16666666666667 0.83333333333333 0.35697015305969 22.990 > 19 26 Na 0.50000000000000 0.83333333333333 0.35697015305969 22.990 > 19 27 Na 0.83333333333333 0.83333333333333 0.35697015305969 22.990 > 19 28 Na 0.16666666666667 0.00000000000000 0.00000000000000 22.990 > 28 29 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 28 30 Na 0.83333333333333 0.00000000000000 0.00000000000000 22.990 > 28 31 Na 0.16666666666667 0.33333333333333 0.00000000000000 22.990 > 28 32 Na 0.50000000000000 0.33333333333333 0.00000000000000 22.990 > 28 33 Na 0.83333333333333 0.33333333333333 0.00000000000000 22.990 > 28 34 Na 0.16666666666667 0.66666666666667 0.00000000000000 22.990 > 28 35 Na 0.50000000000000 0.66666666666667 0.00000000000000 22.990 > 28 36 Na 0.83333333333333 0.66666666666667 0.00000000000000 22.990 > 28 37 Na 0.00000000000000 0.00000000000000 0.14302984694031 22.990 > 37 38 Na 0.33333333333333 0.00000000000000 0.14302984694031 22.990 > 37 39 Na 0.66666666666667 0.00000000000000 0.14302984694031 22.990 > 37 40 Na 0.00000000000000 0.33333333333333 0.14302984694031 22.990 > 37 41 Na 0.33333333333333 0.33333333333333 0.14302984694031 22.990 > 37 42 Na 0.66666666666667 0.33333333333333 0.14302984694031 22.990 > 37 43 Na 0.00000000000000 0.66666666666667 0.14302984694031 22.990 > 37 44 Na 0.33333333333333 0.66666666666667 0.14302984694031 22.990 > 37 45 Na 0.66666666666667 0.66666666666667 0.14302984694031 22.990 > 37 46 Na 0.00000000000000 0.16666666666667 0.00000000000000 22.990 > 46 47 Na 0.33333333333333 0.16666666666667 0.00000000000000 22.990 > 46 48 Na 0.66666666666667 0.16666666666667 0.00000000000000 22.990 > 46 49 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 46 50 Na 0.33333333333333 0.50000000000000 0.00000000000000 22.990 > 46 51 Na 0.66666666666667 0.50000000000000 0.00000000000000 22.990 > 46 52 Na 0.00000000000000 0.83333333333333 0.00000000000000 22.990 > 46 53 Na 0.33333333333333 0.83333333333333 0.00000000000000 22.990 > 46 54 Na 0.66666666666667 0.83333333333333 0.00000000000000 22.990 > 46 55 Na 0.00000000000000 0.00000000000000 0.85697015305969 22.990 > 19 56 Na 0.33333333333333 0.00000000000000 0.85697015305969 22.990 > 19 57 Na 0.66666666666667 0.00000000000000 0.85697015305969 22.990 > 19 58 Na 0.00000000000000 0.33333333333333 0.85697015305969 22.990 > 19 59 Na 0.33333333333333 0.33333333333333 0.85697015305969 22.990 > 19 60 Na 0.66666666666667 0.33333333333333 0.85697015305969 22.990 > 19 61 Na 0.00000000000000 0.66666666666667 0.85697015305969 22.990 > 19 62 Na 0.33333333333333 0.66666666666667 0.85697015305969 22.990 > 19 63 Na 0.66666666666667 0.66666666666667 0.85697015305969 22.990 > 19 64 Na 0.00000000000000 0.16666666666667 0.50000000000000 22.990 > 28 65 Na 0.33333333333333 0.16666666666667 0.50000000000000 22.990 > 28 66 Na 0.66666666666667 0.16666666666667 0.50000000000000 22.990 > 28 67 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 28 68 Na 0.33333333333333 0.50000000000000 0.50000000000000 22.990 > 28 69 Na 0.66666666666667 0.50000000000000 0.50000000000000 22.990 > 28 70 Na 0.00000000000000 0.83333333333333 0.50000000000000 22.990 > 28 71 Na 0.33333333333333 0.83333333333333 0.50000000000000 22.990 > 28 72 Na 0.66666666666667 0.83333333333333 0.50000000000000 22.990 > 28 73 Na 0.16666666666667 0.16666666666667 0.64302984694031 22.990 > 37 74 Na 0.50000000000000 0.16666666666667 0.64302984694031 22.990 > 37 75 Na 0.83333333333333 0.16666666666667 0.64302984694031 22.990 > 37 76 Na 0.16666666666667 0.50000000000000 0.64302984694031 22.990 > 37 77 Na 0.50000000000000 0.50000000000000 0.64302984694031 22.990 > 37 78 Na 0.83333333333333 0.50000000000000 0.64302984694031 22.990 > 37 79 Na 0.16666666666667 0.83333333333333 0.64302984694031 22.990 > 37 80 Na 0.50000000000000 0.83333333333333 0.64302984694031 22.990 > 37 81 Na 0.83333333333333 0.83333333333333 0.64302984694031 22.990 > 37 82 Na 0.16666666666667 0.00000000000000 0.50000000000000 22.990 > 46 83 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 46 84 Na 0.83333333333333 0.00000000000000 0.50000000000000 22.990 > 46 85 Na 0.16666666666667 0.33333333333333 0.50000000000000 22.990 > 46 86 Na 0.50000000000000 0.33333333333333 0.50000000000000 22.990 > 46 87 Na 0.83333333333333 0.33333333333333 0.50000000000000 22.990 > 46 88 Na 0.16666666666667 0.66666666666667 0.50000000000000 22.990 > 46 89 Na 0.50000000000000 0.66666666666667 0.50000000000000 22.990 > 46 90 Na 0.83333333333333 0.66666666666667 0.50000000000000 22.990 > 46 91 I 0.16666666666667 0.16666666666667 0.15311567908424 126.904 > 91 92 I 0.50000000000000 0.16666666666667 0.15311567908424 126.904 > 91 93 I 0.83333333333333 0.16666666666667 0.15311567908424 126.904 > 91 94 I 0.16666666666667 0.50000000000000 0.15311567908424 126.904 > 91 95 I 0.50000000000000 0.50000000000000 0.15311567908424 126.904 > 91 96 I 0.83333333333333 0.50000000000000 0.15311567908424 126.904 > 91 97 I 0.16666666666667 0.83333333333333 0.15311567908424 126.904 > 91 98 I 0.50000000000000 0.83333333333333 0.15311567908424 126.904 > 91 99 I 0.83333333333333 0.83333333333333 0.15311567908424 126.904 > 91 100 I 0.00000000000000 0.00000000000000 0.34688432091576 126.904 > 100 101 I 0.33333333333333 0.00000000000000 0.34688432091576 126.904 > 100 102 I 0.66666666666667 0.00000000000000 0.34688432091576 126.904 > 100 103 I 0.00000000000000 0.33333333333333 0.34688432091576 126.904 > 100 104 I 0.33333333333333 0.33333333333333 0.34688432091576 126.904 > 100 105 I 0.66666666666667 0.33333333333333 0.34688432091576 126.904 > 100 106 I 0.00000000000000 0.66666666666667 0.34688432091576 126.904 > 100 107 I 0.33333333333333 0.66666666666667 0.34688432091576 126.904 > 100 108 I 0.66666666666667 0.66666666666667 0.34688432091576 126.904 > 100 109 I 0.00000000000000 0.00000000000000 0.65311567908424 126.904 > 91 110 I 0.33333333333333 0.00000000000000 0.65311567908424 126.904 > 91 111 I 0.66666666666667 0.00000000000000 0.65311567908424 126.904 > 91 112 I 0.00000000000000 0.33333333333333 0.65311567908424 126.904 > 91 113 I 0.33333333333333 0.33333333333333 0.65311567908424 126.904 > 91 114 I 0.66666666666667 0.33333333333333 0.65311567908424 126.904 > 91 115 I 0.00000000000000 0.66666666666667 0.65311567908424 126.904 > 91 116 I 0.33333333333333 0.66666666666667 0.65311567908424 126.904 > 91 117 I 0.66666666666667 0.66666666666667 0.65311567908424 126.904 > 91 118 I 0.16666666666667 0.16666666666667 0.84688432091576 126.904 > 100 119 I 0.50000000000000 0.16666666666667 0.84688432091576 126.904 > 100 120 I 0.83333333333333 0.16666666666667 0.84688432091576 126.904 > 100 121 I 0.16666666666667 0.50000000000000 0.84688432091576 126.904 > 100 122 I 0.50000000000000 0.50000000000000 0.84688432091576 126.904 > 100 123 I 0.83333333333333 0.50000000000000 0.84688432091576 126.904 > 100 124 I 0.16666666666667 0.83333333333333 0.84688432091576 126.904 > 100 125 I 0.50000000000000 0.83333333333333 0.84688432091576 126.904 > 100 126 I 0.83333333333333 0.83333333333333 0.84688432091576 126.904 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6074513 0.0000000 0.0000000 0.0000000 3.6074513 0.0000000 0.0000000 0.0000000 3.5651680 -------------------------- Born effective charges -------------------------- 1 O -2.0012608 0.0000000 0.0000000 0.0000000 -2.0012608 0.0000000 0.0000000 0.0000000 -1.9896182 2 Na 1.1931671 0.0000000 0.0000000 0.0000000 1.1931671 0.0000000 0.0000000 0.0000000 1.0140585 3 Na 0.8717170 0.0000000 0.0000000 0.0000000 1.1548396 0.0000000 0.0000000 0.0000000 1.1538072 4 Na 1.1931671 0.0000000 0.0000000 0.0000000 1.1931671 0.0000000 0.0000000 0.0000000 1.0140585 5 Na 1.1548396 0.0000000 0.0000000 0.0000000 0.8717170 0.0000000 0.0000000 0.0000000 1.1538072 6 I -1.2058150 0.0000000 0.0000000 0.0000000 -1.2058150 0.0000000 0.0000000 0.0000000 -1.1730566 7 I -1.2058150 0.0000000 0.0000000 0.0000000 -1.2058150 0.0000000 0.0000000 0.0000000 -1.1730566 ---------------------------------------------------------------------------- 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[ 28, 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 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:01]------------------------- 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 -2.317454765000000 2.317454765000000 7.937738620000000 b 2.317454765000000 -2.317454765000000 7.937738620000000 c 2.317454765000000 2.317454765000000 -7.937738620000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Na 0.85697015305969 0.85697015305969 0.00000000000000 22.990 3 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.14302984694031 0.14302984694031 0.00000000000000 22.990 5 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 6 I 0.65311567908424 0.65311567908424 0.00000000000000 126.904 7 I 0.34688432091576 0.34688432091576 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.904728589999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.904728589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.875477240000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 Na 0.16666666666667 0.16666666666667 0.35697015305969 22.990 > 19 20 Na 0.50000000000000 0.16666666666667 0.35697015305969 22.990 > 19 21 Na 0.83333333333333 0.16666666666667 0.35697015305969 22.990 > 19 22 Na 0.16666666666667 0.50000000000000 0.35697015305969 22.990 > 19 23 Na 0.50000000000000 0.50000000000000 0.35697015305969 22.990 > 19 24 Na 0.83333333333333 0.50000000000000 0.35697015305969 22.990 > 19 25 Na 0.16666666666667 0.83333333333333 0.35697015305969 22.990 > 19 26 Na 0.50000000000000 0.83333333333333 0.35697015305969 22.990 > 19 27 Na 0.83333333333333 0.83333333333333 0.35697015305969 22.990 > 19 28 Na 0.16666666666667 0.00000000000000 0.00000000000000 22.990 > 28 29 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 28 30 Na 0.83333333333333 0.00000000000000 0.00000000000000 22.990 > 28 31 Na 0.16666666666667 0.33333333333333 0.00000000000000 22.990 > 28 32 Na 0.50000000000000 0.33333333333333 0.00000000000000 22.990 > 28 33 Na 0.83333333333333 0.33333333333333 0.00000000000000 22.990 > 28 34 Na 0.16666666666667 0.66666666666667 0.00000000000000 22.990 > 28 35 Na 0.50000000000000 0.66666666666667 0.00000000000000 22.990 > 28 36 Na 0.83333333333333 0.66666666666667 0.00000000000000 22.990 > 28 37 Na 0.00000000000000 0.00000000000000 0.14302984694031 22.990 > 37 38 Na 0.33333333333333 0.00000000000000 0.14302984694031 22.990 > 37 39 Na 0.66666666666667 0.00000000000000 0.14302984694031 22.990 > 37 40 Na 0.00000000000000 0.33333333333333 0.14302984694031 22.990 > 37 41 Na 0.33333333333333 0.33333333333333 0.14302984694031 22.990 > 37 42 Na 0.66666666666667 0.33333333333333 0.14302984694031 22.990 > 37 43 Na 0.00000000000000 0.66666666666667 0.14302984694031 22.990 > 37 44 Na 0.33333333333333 0.66666666666667 0.14302984694031 22.990 > 37 45 Na 0.66666666666667 0.66666666666667 0.14302984694031 22.990 > 37 46 Na 0.00000000000000 0.16666666666667 0.00000000000000 22.990 > 46 47 Na 0.33333333333333 0.16666666666667 0.00000000000000 22.990 > 46 48 Na 0.66666666666667 0.16666666666667 0.00000000000000 22.990 > 46 49 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 46 50 Na 0.33333333333333 0.50000000000000 0.00000000000000 22.990 > 46 51 Na 0.66666666666667 0.50000000000000 0.00000000000000 22.990 > 46 52 Na 0.00000000000000 0.83333333333333 0.00000000000000 22.990 > 46 53 Na 0.33333333333333 0.83333333333333 0.00000000000000 22.990 > 46 54 Na 0.66666666666667 0.83333333333333 0.00000000000000 22.990 > 46 55 Na 0.00000000000000 0.00000000000000 0.85697015305969 22.990 > 19 56 Na 0.33333333333333 0.00000000000000 0.85697015305969 22.990 > 19 57 Na 0.66666666666667 0.00000000000000 0.85697015305969 22.990 > 19 58 Na 0.00000000000000 0.33333333333333 0.85697015305969 22.990 > 19 59 Na 0.33333333333333 0.33333333333333 0.85697015305969 22.990 > 19 60 Na 0.66666666666667 0.33333333333333 0.85697015305969 22.990 > 19 61 Na 0.00000000000000 0.66666666666667 0.85697015305969 22.990 > 19 62 Na 0.33333333333333 0.66666666666667 0.85697015305969 22.990 > 19 63 Na 0.66666666666667 0.66666666666667 0.85697015305969 22.990 > 19 64 Na 0.00000000000000 0.16666666666667 0.50000000000000 22.990 > 28 65 Na 0.33333333333333 0.16666666666667 0.50000000000000 22.990 > 28 66 Na 0.66666666666667 0.16666666666667 0.50000000000000 22.990 > 28 67 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 28 68 Na 0.33333333333333 0.50000000000000 0.50000000000000 22.990 > 28 69 Na 0.66666666666667 0.50000000000000 0.50000000000000 22.990 > 28 70 Na 0.00000000000000 0.83333333333333 0.50000000000000 22.990 > 28 71 Na 0.33333333333333 0.83333333333333 0.50000000000000 22.990 > 28 72 Na 0.66666666666667 0.83333333333333 0.50000000000000 22.990 > 28 73 Na 0.16666666666667 0.16666666666667 0.64302984694031 22.990 > 37 74 Na 0.50000000000000 0.16666666666667 0.64302984694031 22.990 > 37 75 Na 0.83333333333333 0.16666666666667 0.64302984694031 22.990 > 37 76 Na 0.16666666666667 0.50000000000000 0.64302984694031 22.990 > 37 77 Na 0.50000000000000 0.50000000000000 0.64302984694031 22.990 > 37 78 Na 0.83333333333333 0.50000000000000 0.64302984694031 22.990 > 37 79 Na 0.16666666666667 0.83333333333333 0.64302984694031 22.990 > 37 80 Na 0.50000000000000 0.83333333333333 0.64302984694031 22.990 > 37 81 Na 0.83333333333333 0.83333333333333 0.64302984694031 22.990 > 37 82 Na 0.16666666666667 0.00000000000000 0.50000000000000 22.990 > 46 83 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 46 84 Na 0.83333333333333 0.00000000000000 0.50000000000000 22.990 > 46 85 Na 0.16666666666667 0.33333333333333 0.50000000000000 22.990 > 46 86 Na 0.50000000000000 0.33333333333333 0.50000000000000 22.990 > 46 87 Na 0.83333333333333 0.33333333333333 0.50000000000000 22.990 > 46 88 Na 0.16666666666667 0.66666666666667 0.50000000000000 22.990 > 46 89 Na 0.50000000000000 0.66666666666667 0.50000000000000 22.990 > 46 90 Na 0.83333333333333 0.66666666666667 0.50000000000000 22.990 > 46 91 I 0.16666666666667 0.16666666666667 0.15311567908424 126.904 > 91 92 I 0.50000000000000 0.16666666666667 0.15311567908424 126.904 > 91 93 I 0.83333333333333 0.16666666666667 0.15311567908424 126.904 > 91 94 I 0.16666666666667 0.50000000000000 0.15311567908424 126.904 > 91 95 I 0.50000000000000 0.50000000000000 0.15311567908424 126.904 > 91 96 I 0.83333333333333 0.50000000000000 0.15311567908424 126.904 > 91 97 I 0.16666666666667 0.83333333333333 0.15311567908424 126.904 > 91 98 I 0.50000000000000 0.83333333333333 0.15311567908424 126.904 > 91 99 I 0.83333333333333 0.83333333333333 0.15311567908424 126.904 > 91 100 I 0.00000000000000 0.00000000000000 0.34688432091576 126.904 > 100 101 I 0.33333333333333 0.00000000000000 0.34688432091576 126.904 > 100 102 I 0.66666666666667 0.00000000000000 0.34688432091576 126.904 > 100 103 I 0.00000000000000 0.33333333333333 0.34688432091576 126.904 > 100 104 I 0.33333333333333 0.33333333333333 0.34688432091576 126.904 > 100 105 I 0.66666666666667 0.33333333333333 0.34688432091576 126.904 > 100 106 I 0.00000000000000 0.66666666666667 0.34688432091576 126.904 > 100 107 I 0.33333333333333 0.66666666666667 0.34688432091576 126.904 > 100 108 I 0.66666666666667 0.66666666666667 0.34688432091576 126.904 > 100 109 I 0.00000000000000 0.00000000000000 0.65311567908424 126.904 > 91 110 I 0.33333333333333 0.00000000000000 0.65311567908424 126.904 > 91 111 I 0.66666666666667 0.00000000000000 0.65311567908424 126.904 > 91 112 I 0.00000000000000 0.33333333333333 0.65311567908424 126.904 > 91 113 I 0.33333333333333 0.33333333333333 0.65311567908424 126.904 > 91 114 I 0.66666666666667 0.33333333333333 0.65311567908424 126.904 > 91 115 I 0.00000000000000 0.66666666666667 0.65311567908424 126.904 > 91 116 I 0.33333333333333 0.66666666666667 0.65311567908424 126.904 > 91 117 I 0.66666666666667 0.66666666666667 0.65311567908424 126.904 > 91 118 I 0.16666666666667 0.16666666666667 0.84688432091576 126.904 > 100 119 I 0.50000000000000 0.16666666666667 0.84688432091576 126.904 > 100 120 I 0.83333333333333 0.16666666666667 0.84688432091576 126.904 > 100 121 I 0.16666666666667 0.50000000000000 0.84688432091576 126.904 > 100 122 I 0.50000000000000 0.50000000000000 0.84688432091576 126.904 > 100 123 I 0.83333333333333 0.50000000000000 0.84688432091576 126.904 > 100 124 I 0.16666666666667 0.83333333333333 0.84688432091576 126.904 > 100 125 I 0.50000000000000 0.83333333333333 0.84688432091576 126.904 > 100 126 I 0.83333333333333 0.83333333333333 0.84688432091576 126.904 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6074513 0.0000000 0.0000000 0.0000000 3.6074513 0.0000000 0.0000000 0.0000000 3.5651680 -------------------------- Born effective charges -------------------------- 1 O -2.0012608 0.0000000 0.0000000 0.0000000 -2.0012608 0.0000000 0.0000000 0.0000000 -1.9896182 2 Na 1.1931671 0.0000000 0.0000000 0.0000000 1.1931671 0.0000000 0.0000000 0.0000000 1.0140585 3 Na 0.8717170 0.0000000 0.0000000 0.0000000 1.1548396 0.0000000 0.0000000 0.0000000 1.1538072 4 Na 1.1931671 0.0000000 0.0000000 0.0000000 1.1931671 0.0000000 0.0000000 0.0000000 1.0140585 5 Na 1.1548396 0.0000000 0.0000000 0.0000000 0.8717170 0.0000000 0.0000000 0.0000000 1.1538072 6 I -1.2058150 0.0000000 0.0000000 0.0000000 -1.2058150 0.0000000 0.0000000 0.0000000 -1.1730566 7 I -1.2058150 0.0000000 0.0000000 0.0000000 -1.2058150 0.0000000 0.0000000 0.0000000 -1.1730566 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- 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: 0.75, Number of G-points: 311, Lambda: 0.15 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 6.061 ( 0.000 0.000 0.000) 0.000 6.061 ( 0.000 0.000 0.000) 0.000 6.296 ( 0.000 0.000 0.000) 0.000 6.445 ( 0.000 0.000 0.000) 0.000 9.947 ( 0.000 0.000 0.000) 0.000 9.947 ( 0.000 0.000 0.000) 0.000 10.975 ( 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.453 ( 11.756 11.756 0.000) 16.625 0.543 ( 12.857 12.857 0.000) 18.183 0.969 ( 22.062 22.062 0.000) 31.201 1.581 ( 1.756 1.756 0.000) 2.484 1.581 ( 1.461 1.461 0.000) 2.066 2.091 ( -2.344 -2.344 0.000) 3.315 2.851 ( 3.807 3.807 0.000) 5.383 2.905 ( 0.439 0.439 0.000) 0.621 3.416 ( 13.099 13.099 0.000) 18.524 3.521 ( -7.700 -7.700 0.000) 10.890 3.567 ( -0.769 -0.769 0.000) 1.087 3.812 ( 2.181 2.181 0.000) 3.084 3.888 ( 0.707 0.707 0.000) 1.000 4.218 ( 8.578 8.578 0.000) 12.131 6.074 ( 0.583 0.583 0.000) 0.824 6.162 ( -4.891 -4.891 0.000) 6.917 6.422 ( -1.398 -1.398 0.000) 1.978 6.878 ( 7.649 7.649 0.000) 10.817 9.906 ( -2.073 -2.073 0.000) 2.931 10.909 ( -3.174 -3.174 0.000) 4.488 10.975 ( -2.925 -2.925 0.000) 4.137 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.916 ( 11.616 11.616 0.000) 16.428 0.987 ( 9.669 9.669 0.000) 13.674 1.634 ( 1.191 1.191 0.000) 1.684 1.655 ( 12.267 12.267 0.000) 17.348 1.670 ( 2.629 2.629 0.000) 3.719 1.981 ( -2.709 -2.709 0.000) 3.831 2.879 ( -1.945 -1.945 0.000) 2.751 3.005 ( 2.673 2.673 0.000) 3.781 3.242 ( -6.344 -6.344 0.000) 8.972 3.532 ( -0.404 -0.404 0.000) 0.572 3.894 ( 1.212 1.212 0.000) 1.714 3.959 ( 4.887 4.887 0.000) 6.912 4.136 ( 20.513 20.513 0.000) 29.009 4.541 ( 7.517 7.517 0.000) 10.630 5.978 ( -4.284 -4.284 0.000) 6.059 6.101 ( 0.841 0.841 0.000) 1.189 6.305 ( -5.026 -5.026 0.000) 7.108 7.202 ( 8.511 8.511 0.000) 12.036 9.787 ( -3.869 -3.869 0.000) 5.472 10.754 ( -4.183 -4.183 0.000) 5.916 10.781 ( -7.096 -7.096 0.000) 10.035 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.305 ( 6.649 6.649 0.000) 9.404 1.330 ( 8.750 8.750 0.000) 12.375 1.692 ( 2.092 2.092 0.000) 2.959 1.775 ( 2.544 2.544 0.000) 3.597 1.820 ( -1.684 -1.684 0.000) 2.381 2.018 ( 3.032 3.032 0.000) 4.288 2.772 ( -2.967 -2.967 0.000) 4.196 2.965 ( -4.644 -4.644 0.000) 6.568 3.031 ( -4.408 -4.408 0.000) 6.234 3.583 ( 2.590 2.590 0.000) 3.663 3.891 ( -1.001 -1.001 0.000) 1.416 4.143 ( 4.002 4.002 0.000) 5.660 4.781 ( 4.491 4.491 0.000) 6.351 4.986 ( 20.753 20.753 0.000) 29.350 5.830 ( -3.204 -3.204 0.000) 4.531 6.000 ( -10.540 -10.540 0.000) 14.906 6.154 ( 2.035 2.035 0.000) 2.877 7.545 ( 9.272 9.272 0.000) 13.112 9.617 ( -4.545 -4.545 0.000) 6.427 10.422 ( -10.943 -10.943 0.000) 15.476 10.624 ( -2.063 -2.063 0.000) 2.918 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.515 ( 4.102 4.102 0.000) 5.801 1.563 ( 3.483 3.483 0.000) 4.925 1.772 ( -0.319 -0.319 0.000) 0.451 1.776 ( 0.950 0.950 0.000) 1.344 1.861 ( 1.746 1.746 0.000) 2.469 2.027 ( -2.222 -2.222 0.000) 3.143 2.700 ( -0.147 -0.147 0.000) 0.209 2.717 ( -6.900 -6.900 0.000) 9.758 2.892 ( -2.709 -2.709 0.000) 3.832 3.673 ( 1.647 1.647 0.000) 2.329 3.817 ( -2.579 -2.579 0.000) 3.647 4.273 ( 3.089 3.089 0.000) 4.368 4.891 ( 1.279 1.279 0.000) 1.809 5.511 ( -13.562 -13.562 0.000) 19.180 5.615 ( 6.887 6.887 0.000) 9.739 5.774 ( 3.942 3.942 0.000) 5.575 6.257 ( 2.899 2.899 0.000) 4.100 7.967 ( 12.518 12.518 0.000) 17.703 9.458 ( -3.252 -3.252 0.000) 4.599 9.946 ( -12.997 -12.997 0.000) 18.380 10.597 ( 0.438 0.438 0.000) 0.620 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.626 ( 1.488 1.488 0.000) 2.104 1.654 ( 1.564 1.564 0.000) 2.211 1.735 ( -2.026 -2.026 0.000) 2.866 1.797 ( 1.525 1.525 0.000) 2.157 1.902 ( -3.296 -3.296 0.000) 4.661 1.907 ( 0.586 0.586 0.000) 0.829 2.500 ( -3.314 -3.314 0.000) 4.687 2.740 ( 1.198 1.198 0.000) 1.694 2.819 ( -0.982 -0.982 0.000) 1.389 3.712 ( 0.448 0.448 0.000) 0.633 3.726 ( -1.494 -1.494 0.000) 2.113 4.417 ( 3.872 3.872 0.000) 5.475 4.909 ( -0.003 -0.003 0.000) 0.005 5.033 ( -8.921 -8.921 0.000) 12.616 5.628 ( -0.692 -0.692 0.000) 0.978 6.026 ( 3.763 3.763 0.000) 5.322 6.347 ( 1.310 1.310 0.000) 1.852 8.477 ( 11.238 11.238 0.000) 15.894 9.374 ( -1.021 -1.021 0.000) 1.444 9.450 ( -10.630 -10.630 0.000) 15.033 10.626 ( 0.602 0.602 0.000) 0.851 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.351 ( 0.000 14.046 1.911) 14.175 1.441 ( 0.000 9.738 1.102) 9.801 1.616 ( 0.000 0.887 -1.303) 1.576 1.709 ( 0.000 1.053 -3.228) 3.395 1.881 ( -0.000 -4.259 1.355) 4.469 1.981 ( 0.000 9.849 2.881) 10.262 2.871 ( 0.000 -1.491 -2.373) 2.803 2.932 ( -0.000 0.338 0.325) 0.469 3.164 ( -0.000 -3.621 1.116) 3.789 3.771 ( 0.000 0.140 -0.192) 0.238 3.826 ( 0.000 3.257 0.380) 3.279 3.948 ( 0.000 8.068 0.572) 8.088 4.524 ( 0.000 13.836 -7.194) 15.595 5.129 ( -0.000 13.811 7.641) 15.784 5.625 ( -0.000 -7.761 -0.444) 7.774 5.832 ( -0.000 -5.352 -0.476) 5.373 6.268 ( -0.000 -4.728 0.758) 4.788 7.611 ( 0.000 15.630 -3.275) 15.970 9.943 ( 0.000 -0.081 -0.052) 0.096 10.338 ( 0.000 -7.583 -7.181) 10.444 10.739 ( -0.000 -9.593 5.496) 11.055 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.561 ( -0.575 6.984 -0.346) 7.016 1.612 ( 1.234 4.612 1.464) 4.994 1.636 ( 1.662 -0.065 0.284) 1.687 1.726 ( 0.933 -1.446 -2.118) 2.729 1.816 ( 2.428 -1.723 0.836) 3.092 2.089 ( -2.441 2.804 0.599) 3.765 2.832 ( -0.505 -1.183 -0.300) 1.321 3.037 ( -7.495 -0.960 -0.316) 7.562 3.048 ( 10.299 0.262 0.130) 10.303 3.580 ( -19.436 0.988 0.260) 19.463 3.856 ( 7.060 -0.120 -0.141) 7.062 4.185 ( 2.532 2.001 -0.191) 3.233 4.831 ( 12.910 4.963 -2.133) 13.994 5.325 ( -2.272 8.266 5.898) 10.405 5.592 ( 7.900 -4.016 0.009) 8.862 5.749 ( -1.049 -2.262 -6.096) 6.587 6.120 ( -6.166 -3.312 2.969) 7.602 7.812 ( -2.047 5.679 -0.759) 6.084 9.937 ( -1.079 2.503 -0.319) 2.745 10.146 ( -4.818 -7.693 -3.014) 9.565 10.609 ( -0.618 -2.212 2.497) 3.393 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.579 ( 1.370 -4.871 -1.747) 5.353 1.655 ( 0.941 1.991 -0.424) 2.242 1.690 ( 2.438 -1.745 0.480) 3.037 1.723 ( 1.845 -0.604 0.637) 2.043 1.890 ( 3.391 -0.515 -0.945) 3.558 2.028 ( -3.818 -0.759 0.400) 3.913 2.784 ( -2.702 -2.887 1.281) 4.157 2.895 ( -6.218 3.627 -0.711) 7.234 3.180 ( -14.154 -2.721 0.086) 14.413 3.313 ( 8.015 3.709 -0.330) 8.838 4.010 ( 5.645 0.692 -1.944) 6.010 4.151 ( -2.072 -1.489 1.510) 2.965 5.076 ( 13.748 -9.294 1.057) 16.628 5.329 ( -1.947 -5.191 2.396) 6.040 5.627 ( -9.071 3.448 -4.707) 10.785 5.834 ( 12.834 4.383 0.036) 13.562 6.000 ( -4.242 3.422 1.698) 5.709 7.763 ( 0.888 -7.698 1.321) 7.860 9.838 ( -7.965 -7.745 0.409) 11.117 10.045 ( -4.215 10.951 -0.849) 11.764 10.620 ( -0.205 3.166 -0.058) 3.173 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.534 ( 3.664 -4.438 -4.085) 7.058 1.643 ( 1.947 -4.173 -4.027) 6.117 1.724 ( 3.036 -0.931 3.061) 4.411 1.745 ( 2.335 -1.764 0.949) 3.076 1.855 ( -2.155 -1.614 -2.865) 3.932 1.999 ( 0.420 0.188 1.946) 2.000 2.666 ( -2.213 -1.647 2.046) 3.434 2.896 ( -6.511 3.477 0.197) 7.383 2.909 ( -7.851 3.692 0.452) 8.688 3.581 ( 9.386 4.271 -0.457) 10.323 3.882 ( -6.299 -6.322 0.257) 8.928 4.314 ( 7.485 5.098 -3.555) 9.729 4.945 ( -4.479 -10.031 -1.879) 11.145 5.203 ( 14.634 -15.882 6.690) 22.608 5.573 ( -10.875 10.220 1.302) 14.980 6.021 ( -3.556 5.592 -3.190) 7.355 6.148 ( 8.290 1.219 0.158) 8.380 7.638 ( 10.439 -14.430 2.979) 18.058 9.576 ( -7.702 -0.663 0.102) 7.731 10.168 ( -7.389 11.366 -0.868) 13.585 10.679 ( -2.075 4.140 -1.405) 4.839 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.095 ( -13.724 3.812 4.537) 14.948 1.223 ( -13.918 1.935 4.454) 14.741 1.605 ( -1.691 1.591 -1.804) 2.940 1.680 ( -3.018 0.694 -3.072) 4.362 1.778 ( -12.543 4.426 4.317) 13.984 1.950 ( 3.327 -1.079 -0.215) 3.505 2.857 ( -0.381 -2.368 -4.742) 5.314 2.997 ( -2.540 6.864 0.444) 7.333 3.201 ( 6.547 -5.476 0.469) 8.548 3.524 ( -0.965 -8.744 1.090) 8.865 3.847 ( -2.124 5.389 -0.715) 5.836 4.004 ( -5.661 8.449 -0.322) 10.176 4.241 ( -19.847 7.752 -5.557) 22.020 4.803 ( -16.064 -1.952 6.359) 17.387 5.882 ( 7.669 8.415 -0.747) 11.410 5.943 ( 6.988 -1.722 1.865) 7.435 6.318 ( 4.758 -3.751 0.828) 6.115 7.276 ( -17.060 0.923 -6.679) 18.344 9.876 ( -0.353 -6.224 -0.550) 6.258 10.468 ( 4.630 0.814 -8.067) 9.337 10.937 ( 13.452 -4.329 8.502) 16.492 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.028 ( -10.058 10.058 9.441) 17.072 1.046 ( -9.022 9.022 5.264) 13.802 1.615 ( -2.947 2.947 -1.500) 4.429 1.635 ( -2.784 2.784 -3.302) 5.139 1.702 ( -9.355 9.355 3.853) 13.779 1.972 ( 2.374 -2.374 -0.687) 3.426 2.818 ( 1.498 -1.498 -5.167) 5.585 3.018 ( -2.639 2.639 1.133) 3.900 3.216 ( 6.185 -6.185 -2.077) 8.990 3.558 ( 0.378 -0.378 2.065) 2.133 3.715 ( -5.246 5.246 -9.037) 11.692 4.072 ( -8.911 8.911 2.053) 12.768 4.183 ( -13.035 13.035 5.239) 19.164 4.558 ( -7.309 7.309 1.447) 10.438 6.002 ( 5.213 -5.213 2.372) 7.744 6.088 ( -0.941 0.941 -1.163) 1.768 6.326 ( 4.699 -4.699 1.554) 6.825 7.089 ( -9.984 9.984 -9.672) 17.115 9.782 ( 3.852 -3.852 -0.431) 5.465 10.526 ( 0.679 -0.679 -7.747) 7.806 11.037 ( 10.900 -10.900 10.091) 18.424 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.060 ( -0.000 -15.143 -4.885) 15.911 1.203 ( -0.000 -14.385 -2.427) 14.588 1.589 ( -0.000 -1.766 2.249) 2.859 1.673 ( -0.000 -3.028 3.076) 4.317 1.727 ( -0.000 -15.297 -5.985) 16.426 1.963 ( 0.000 3.875 0.204) 3.880 2.880 ( -0.000 -0.473 4.964) 4.987 2.913 ( -0.000 -1.793 -0.552) 1.876 3.269 ( 0.000 6.830 -2.113) 7.149 3.729 ( -0.000 -7.194 -0.503) 7.212 3.764 ( -0.000 -1.595 0.367) 1.637 3.794 ( -0.000 -6.005 -0.759) 6.053 4.203 ( -0.000 -17.144 9.527) 19.613 4.826 ( -0.000 -16.600 -7.498) 18.215 5.786 ( 0.000 8.124 0.462) 8.137 5.960 ( 0.000 7.434 -2.469) 7.834 6.355 ( 0.000 3.931 -0.489) 3.961 7.270 ( -0.000 -18.242 6.445) 19.348 9.944 ( -0.000 0.084 0.047) 0.096 10.453 ( -0.000 3.453 9.891) 10.476 10.981 ( 0.000 14.833 -9.098) 17.400 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 6.804 -11.368 -9.424) 16.258 0.929 ( 3.980 -15.516 -6.785) 17.396 1.460 ( 9.746 -17.612 -5.139) 20.775 1.578 ( 2.528 -2.096 2.519) 4.138 1.626 ( 0.446 -3.158 0.838) 3.297 2.015 ( -1.775 3.134 1.265) 3.817 2.848 ( -1.370 -0.261 5.181) 5.366 2.936 ( 5.448 -3.474 -0.847) 6.516 3.333 ( -5.158 6.666 1.669) 8.592 3.512 ( 0.614 -1.288 0.705) 1.591 3.706 ( -0.346 -13.925 5.478) 14.967 3.843 ( 9.197 -7.376 -0.041) 11.789 4.013 ( 7.231 -2.521 -2.010) 7.918 4.491 ( 0.400 -15.351 -4.181) 15.916 6.011 ( 6.073 5.125 1.063) 8.017 6.084 ( -2.974 7.077 -3.448) 8.415 6.394 ( -2.274 2.892 -1.137) 3.850 6.949 ( 4.215 -15.945 10.638) 19.626 9.878 ( -5.366 0.587 0.397) 5.413 10.493 ( 3.412 -2.412 11.429) 12.169 11.232 ( -8.190 16.624 -13.575) 22.972 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.359 ( 12.592 1.111 -1.304) 12.708 1.461 ( 10.097 1.703 -2.884) 10.638 1.631 ( 0.888 1.458 0.649) 1.826 1.725 ( 1.417 1.448 3.467) 4.015 1.870 ( -3.082 -1.090 -1.765) 3.715 1.989 ( 7.277 0.971 -1.503) 7.494 2.854 ( -0.755 -1.838 2.567) 3.246 3.033 ( 1.192 8.575 -0.161) 8.659 3.090 ( -4.359 -5.693 -0.745) 7.209 3.552 ( 1.657 -15.889 -0.868) 15.999 3.860 ( -0.106 7.402 -0.120) 7.404 4.111 ( 5.099 4.520 0.696) 6.849 4.612 ( 16.204 10.337 5.449) 19.978 5.102 ( 13.836 -2.581 -6.924) 15.685 5.722 ( -8.192 8.579 -0.029) 11.862 5.822 ( -5.088 -0.646 1.484) 5.339 6.214 ( -5.508 -5.291 -1.227) 7.736 7.598 ( 14.846 -0.941 3.400) 15.260 9.894 ( 1.528 -4.995 0.624) 5.261 10.328 ( -9.136 -1.136 5.674) 10.815 10.716 ( -8.621 -2.131 -5.243) 10.313 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.562 ( 6.704 0.658 0.258) 6.741 1.630 ( 2.051 0.766 -1.682) 2.761 1.683 ( 0.805 2.700 -1.078) 3.017 1.741 ( -1.432 0.672 0.914) 1.827 1.877 ( 1.928 3.219 -0.229) 3.759 2.039 ( -0.077 -2.416 0.540) 2.477 2.812 ( 1.061 -2.100 0.994) 2.554 2.884 ( -3.595 -6.364 -0.160) 7.311 3.181 ( 2.852 -15.335 0.057) 15.598 3.304 ( -3.089 9.277 -0.450) 9.788 4.001 ( 0.100 5.975 1.055) 6.069 4.158 ( 0.970 -3.077 -0.786) 3.320 5.108 ( 6.505 10.064 2.123) 12.170 5.291 ( 7.729 2.427 -5.611) 9.855 5.648 ( -4.045 -5.279 6.169) 9.071 5.834 ( -4.775 9.515 -0.024) 10.646 5.985 ( -2.125 -4.701 -3.126) 6.032 7.789 ( 4.958 0.762 0.910) 5.098 9.857 ( 7.504 -7.830 1.212) 10.912 10.040 ( -12.135 -5.278 0.514) 13.243 10.601 ( -1.183 -0.090 -1.659) 2.039 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.614 ( -3.491 1.960 2.248) 4.592 1.668 ( 2.600 0.545 0.910) 2.808 1.730 ( -1.396 1.646 -0.477) 2.210 1.752 ( 1.086 0.864 -1.059) 1.746 1.921 ( -4.118 -1.550 0.922) 4.496 1.979 ( 1.892 -0.218 -0.746) 2.046 2.721 ( -3.685 -2.318 -0.720) 4.412 2.823 ( 3.648 -1.946 -0.192) 4.139 2.863 ( 1.054 -14.674 0.037) 14.712 3.517 ( 1.888 9.248 0.136) 9.440 3.966 ( -2.192 -7.093 0.584) 7.447 4.227 ( 2.997 7.113 0.686) 7.749 5.134 ( -7.122 -5.656 2.384) 9.402 5.387 ( 6.099 -10.871 -1.782) 12.591 5.466 ( -9.571 9.741 -5.316) 14.654 5.908 ( 5.854 -1.370 3.417) 6.915 6.118 ( 1.107 11.242 -0.086) 11.297 7.861 ( -6.968 9.839 -0.955) 12.094 9.647 ( -5.981 -10.526 -0.280) 12.110 9.934 ( 10.890 -7.805 0.854) 13.425 10.621 ( 1.843 0.267 0.367) 1.898 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.599 ( -2.958 2.958 3.244) 5.293 1.673 ( -0.982 0.982 2.966) 3.275 1.763 ( -0.412 0.412 -0.537) 0.792 1.793 ( -2.580 2.580 -2.765) 4.578 1.806 ( 1.982 -1.982 1.264) 3.075 2.003 ( 0.535 -0.535 -0.454) 0.882 2.662 ( -1.782 1.782 -1.073) 2.739 2.719 ( 7.222 -7.222 0.057) 10.214 2.848 ( 2.650 -2.650 -1.238) 3.947 3.706 ( -0.840 0.840 0.896) 1.488 3.783 ( 0.876 -0.876 -0.540) 1.352 4.395 ( -0.240 0.240 4.529) 4.542 4.894 ( -1.440 1.440 0.094) 2.038 5.354 ( 11.099 -11.099 -2.371) 15.874 5.472 ( -11.553 11.553 -8.065) 18.220 5.963 ( 2.418 -2.418 5.617) 6.576 6.256 ( -2.949 2.949 -0.041) 4.171 7.901 ( -14.876 14.876 -1.740) 21.110 9.459 ( 3.583 -3.583 0.045) 5.067 9.973 ( 12.039 -12.039 1.156) 17.065 10.647 ( 1.260 -1.260 1.050) 2.068 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.321 ( 0.000 16.788 -0.000) 16.788 0.434 ( 0.000 21.584 -0.000) 21.584 0.676 ( 0.000 32.339 -0.000) 32.339 1.556 ( 0.000 1.111 -0.000) 1.111 1.573 ( 0.000 2.672 -0.000) 2.672 2.115 ( -0.000 -2.438 0.000) 2.438 2.795 ( 0.000 2.463 -0.000) 2.463 2.900 ( 0.000 1.257 -0.000) 1.257 3.265 ( 0.000 10.912 -0.000) 10.912 3.598 ( 0.000 1.853 -0.000) 1.853 3.617 ( -0.000 -10.490 0.000) 10.490 3.775 ( -0.000 -0.067 0.000) 0.067 3.912 ( 0.000 4.098 -0.000) 4.098 4.129 ( 0.000 13.010 -0.000) 13.010 6.028 ( -0.000 -3.313 0.000) 3.313 6.215 ( -0.000 -6.719 0.000) 6.719 6.435 ( -0.000 -0.994 0.000) 0.994 6.800 ( 0.000 10.060 -0.000) 10.060 9.946 ( -0.000 -0.016 0.000) 0.016 10.941 ( -0.000 -3.357 0.000) 3.357 10.997 ( -0.000 -3.270 0.000) 3.270 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 6.881 15.720 -0.000) 17.160 0.853 ( 3.359 16.896 -0.000) 17.227 1.395 ( 12.851 20.002 -0.000) 23.775 1.602 ( 1.640 1.185 0.000) 2.023 1.642 ( 0.553 3.595 -0.000) 3.637 2.030 ( -2.019 -3.703 0.000) 4.218 2.914 ( -1.409 0.326 -0.000) 1.446 2.925 ( 5.367 3.744 0.000) 6.544 3.357 ( -5.094 -8.616 0.000) 10.009 3.506 ( 0.821 -0.415 0.000) 0.920 3.802 ( 12.256 18.067 -0.000) 21.832 3.844 ( 5.919 1.171 0.000) 6.034 3.965 ( -6.106 8.490 -0.000) 10.457 4.438 ( 3.197 13.215 -0.000) 13.596 6.022 ( 5.881 -5.370 0.000) 7.964 6.049 ( -2.022 -6.068 0.000) 6.396 6.379 ( -2.531 -3.000 0.000) 3.925 7.080 ( 3.987 12.444 -0.000) 13.067 9.883 ( -5.210 -0.482 -0.000) 5.232 10.823 ( -2.588 -5.367 0.000) 5.959 10.875 ( -2.613 -7.280 0.000) 7.735 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.165 ( 7.536 13.198 -0.000) 15.198 1.202 ( 3.544 11.605 -0.000) 12.134 1.652 ( 1.834 0.839 0.000) 2.017 1.736 ( 1.498 3.805 -0.000) 4.089 1.828 ( 2.209 3.402 -0.000) 4.056 1.952 ( 2.141 1.523 0.000) 2.628 2.843 ( -3.972 -1.536 -0.000) 4.258 3.052 ( -2.511 2.585 -0.000) 3.604 3.113 ( -4.138 -6.683 0.000) 7.860 3.472 ( 5.342 -4.696 0.000) 7.112 3.979 ( -6.093 5.883 -0.000) 8.470 4.021 ( 7.941 1.551 0.000) 8.091 4.574 ( 19.814 22.662 -0.000) 30.103 4.728 ( 1.257 11.153 -0.000) 11.223 5.887 ( -2.360 -4.847 0.000) 5.391 6.065 ( 6.998 -3.960 0.000) 8.041 6.183 ( -7.860 -7.360 -0.000) 10.768 7.406 ( 4.757 11.825 -0.000) 12.746 9.742 ( -7.557 -0.664 -0.000) 7.586 10.596 ( -6.741 -11.643 0.000) 13.454 10.669 ( -2.385 -4.195 0.000) 4.826 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.449 ( 2.457 7.740 -0.000) 8.120 1.489 ( 3.971 7.169 -0.000) 8.195 1.724 ( 3.398 0.921 0.000) 3.521 1.784 ( -0.950 -1.795 0.000) 2.031 1.841 ( 0.926 4.141 -0.000) 4.243 2.046 ( 0.302 -0.277 0.000) 0.409 2.736 ( -3.553 -0.556 -0.000) 3.596 2.893 ( -10.886 -2.585 -0.000) 11.189 2.936 ( -2.000 -5.239 0.000) 5.607 3.558 ( 8.933 -3.215 0.000) 9.494 3.936 ( -7.958 3.675 -0.000) 8.766 4.180 ( 6.394 0.366 0.000) 6.404 4.906 ( -2.287 7.909 -0.000) 8.233 5.342 ( 17.988 14.364 0.000) 23.019 5.774 ( -1.506 -1.864 0.000) 2.396 5.778 ( -13.363 -11.912 -0.000) 17.902 6.156 ( 7.555 -1.328 0.000) 7.671 7.745 ( 8.764 10.156 -0.000) 13.415 9.583 ( -8.765 1.462 -0.000) 8.886 10.175 ( -9.919 -13.865 0.000) 17.048 10.594 ( -0.107 -0.882 0.000) 0.888 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.605 ( 0.697 4.951 -0.000) 4.999 1.625 ( 1.292 2.888 -0.000) 3.164 1.757 ( 0.252 -2.267 0.000) 2.281 1.769 ( 1.289 -0.117 0.000) 1.294 1.914 ( -1.049 3.249 -0.000) 3.414 1.963 ( -2.824 -4.119 0.000) 4.994 2.625 ( -9.329 -2.461 -0.000) 9.648 2.722 ( 0.270 1.960 -0.000) 1.978 2.827 ( -0.085 -3.902 0.000) 3.903 3.649 ( 5.126 -1.420 0.000) 5.319 3.826 ( -7.334 1.166 -0.000) 7.426 4.318 ( 6.009 2.231 0.000) 6.410 4.963 ( -4.958 5.858 -0.000) 7.674 5.256 ( -13.409 -12.143 -0.000) 18.090 5.621 ( 2.351 -2.907 0.000) 3.738 5.910 ( 7.008 6.528 0.000) 9.577 6.285 ( 5.434 0.365 0.000) 5.447 8.164 ( 17.139 5.612 0.000) 18.035 9.469 ( -8.221 3.458 -0.000) 8.918 9.703 ( -12.836 -9.499 -0.000) 15.969 10.611 ( 0.908 0.889 0.000) 1.271 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.663 ( -2.200 2.200 -0.000) 3.111 1.680 ( -0.533 0.533 -0.000) 0.754 1.700 ( 0.709 -0.709 0.000) 1.003 1.821 ( 0.539 -0.539 0.000) 0.762 1.843 ( 1.217 -1.217 0.000) 1.721 1.935 ( -2.112 2.112 -0.000) 2.986 2.499 ( -3.214 3.214 -0.000) 4.545 2.762 ( -0.944 0.944 -0.000) 1.335 2.781 ( 2.698 -2.698 0.000) 3.816 3.714 ( -0.303 0.303 -0.000) 0.429 3.729 ( -1.174 1.174 -0.000) 1.660 4.455 ( 0.603 -0.603 0.000) 0.852 4.932 ( 0.447 -0.447 0.000) 0.632 4.970 ( -5.917 5.917 -0.000) 8.368 5.604 ( 1.930 -1.930 0.000) 2.729 6.047 ( 1.365 -1.365 0.000) 1.930 6.346 ( 1.365 -1.365 0.000) 1.930 8.467 ( 12.214 -12.214 0.000) 17.274 9.346 ( -1.733 1.733 -0.000) 2.451 9.492 ( -11.105 11.105 -0.000) 15.705 10.633 ( -0.125 0.125 -0.000) 0.177 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.578 ( 0.000 4.122 0.244) 4.129 1.586 ( 0.000 8.951 0.659) 8.976 1.621 ( 0.000 -0.497 -0.356) 0.612 1.713 ( 0.000 -0.751 -2.211) 2.335 1.792 ( -0.000 -4.226 1.044) 4.353 2.117 ( 0.000 4.049 1.075) 4.189 2.837 ( -0.000 -1.438 -0.125) 1.443 2.934 ( -0.000 -0.022 0.109) 0.111 3.125 ( 0.000 -0.637 -0.384) 0.744 3.773 ( 0.000 0.032 -0.084) 0.089 3.867 ( 0.000 1.116 0.119) 1.122 4.074 ( 0.000 3.907 0.254) 3.915 4.698 ( 0.000 3.103 -2.507) 3.989 5.348 ( -0.000 8.000 6.032) 10.019 5.506 ( -0.000 -3.635 -0.201) 3.640 5.762 ( 0.000 -1.592 -5.538) 5.762 6.185 ( -0.000 -3.144 2.514) 4.025 7.837 ( 0.000 6.025 -0.679) 6.063 9.941 ( -0.000 -0.051 -0.022) 0.056 10.197 ( 0.000 -5.432 -4.034) 6.766 10.617 ( -0.000 -2.683 2.903) 3.953 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.568 ( -0.334 -5.447 -0.943) 5.538 1.629 ( 1.539 -0.107 0.616) 1.661 1.641 ( 2.433 -3.292 -0.645) 4.145 1.690 ( 1.343 -1.704 1.038) 2.405 1.831 ( 2.175 3.131 -0.638) 3.865 2.102 ( -3.369 -1.395 -0.544) 3.687 2.816 ( -0.866 -0.641 0.992) 1.465 3.044 ( -3.215 1.219 -0.744) 3.518 3.051 ( 5.837 0.569 -0.254) 5.870 3.587 ( -19.315 -0.301 -0.324) 19.320 3.860 ( 7.450 0.564 -0.490) 7.488 4.178 ( 1.923 -2.765 0.462) 3.400 4.780 ( 13.504 -9.675 2.398) 16.784 5.386 ( -2.420 -3.160 1.092) 4.127 5.595 ( 9.045 4.035 -0.021) 9.904 5.750 ( -3.091 3.212 -7.348) 8.595 6.111 ( -5.390 2.439 4.159) 7.232 7.785 ( -2.015 -8.553 1.587) 8.929 9.930 ( -1.729 -3.154 0.186) 3.601 10.124 ( -3.663 5.507 -0.827) 6.665 10.629 ( -0.548 4.227 0.620) 4.307 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.462 ( 3.328 -6.706 -4.273) 8.620 1.594 ( 3.266 -6.826 -3.732) 8.437 1.662 ( 3.246 -2.126 2.894) 4.841 1.690 ( 2.814 -2.649 1.958) 4.332 1.887 ( -1.018 0.712 -2.426) 2.726 2.003 ( -1.004 -2.076 0.688) 2.407 2.733 ( -3.824 -2.296 2.620) 5.173 2.981 ( -5.385 4.660 -0.063) 7.122 3.122 ( -7.138 -2.707 -0.258) 7.639 3.403 ( 4.548 5.001 -0.467) 6.776 3.979 ( -1.833 -5.382 -1.310) 5.834 4.148 ( 7.522 2.485 0.179) 7.924 4.812 ( 16.805 -16.508 3.410) 23.803 5.124 ( -5.184 -13.640 -1.771) 14.699 5.760 ( -7.696 8.435 -2.263) 11.641 5.939 ( 12.224 5.441 0.439) 13.388 6.103 ( -4.793 6.524 0.527) 8.112 7.514 ( 2.510 -16.446 3.889) 17.085 9.738 ( -8.253 -2.616 0.563) 8.676 10.259 ( -2.125 9.991 -0.376) 10.222 10.727 ( -2.657 7.754 -1.205) 8.285 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.441 ( 5.184 -5.184 -5.483) 9.154 1.538 ( 6.139 -6.139 -6.306) 10.730 1.671 ( 3.461 -3.461 4.550) 6.683 1.692 ( 3.336 -3.336 1.212) 4.871 1.865 ( -1.727 1.727 -3.092) 3.940 1.987 ( 1.442 -1.442 1.501) 2.532 2.660 ( -0.939 0.939 3.418) 3.667 2.975 ( -4.452 4.452 0.609) 6.325 2.992 ( -4.857 4.857 0.093) 6.870 3.643 ( 2.038 -2.038 -1.581) 3.287 3.753 ( 2.651 -2.651 2.286) 4.391 4.367 ( 1.912 -1.912 -6.342) 6.895 4.798 ( 3.686 -3.686 -0.474) 5.235 4.855 ( 18.577 -18.577 5.729) 26.889 5.768 ( -9.303 9.303 -0.274) 13.159 6.131 ( -5.579 5.579 -1.698) 8.071 6.139 ( 2.721 -2.721 0.426) 3.871 7.355 ( 12.922 -12.922 5.243) 19.011 9.614 ( -4.126 4.126 0.080) 5.836 10.346 ( -6.318 6.318 -0.582) 8.954 10.784 ( -6.418 6.418 -1.878) 9.268 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.208 ( -9.712 7.207 4.185) 12.798 1.279 ( -12.365 4.031 6.328) 14.464 1.647 ( -1.410 2.501 -0.660) 2.946 1.703 ( -3.561 1.700 -3.005) 4.960 1.847 ( -2.843 0.913 1.786) 3.480 1.949 ( -1.804 2.199 -0.174) 2.849 2.796 ( 0.687 -3.476 -4.135) 5.445 3.061 ( -2.280 -2.377 0.792) 3.388 3.097 ( 5.952 -4.612 -1.276) 7.637 3.487 ( 5.025 5.447 1.096) 7.492 3.871 ( -7.980 -2.924 -4.732) 9.727 4.129 ( -0.002 6.662 5.013) 8.337 4.542 ( -19.850 19.629 -2.790) 28.055 4.770 ( -13.491 -0.779 3.278) 13.906 5.887 ( 6.342 -3.892 0.595) 7.465 6.053 ( 3.989 7.438 -0.948) 8.493 6.213 ( 6.651 -6.712 1.991) 9.656 7.328 ( -13.825 4.922 -6.780) 16.166 9.736 ( 0.819 -7.289 -0.518) 7.353 10.459 ( 6.199 -2.200 -5.256) 8.419 10.827 ( 9.989 -6.341 7.117) 13.807 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 -12.971 -10.307) 16.568 0.888 ( -0.000 -17.397 -4.553) 17.983 1.349 ( -0.000 -21.943 -8.861) 23.664 1.552 ( -0.000 -1.944 2.967) 3.547 1.623 ( -0.000 -3.146 1.376) 3.434 2.034 ( 0.000 3.292 1.518) 3.625 2.863 ( -0.000 -3.094 -0.725) 3.177 2.867 ( -0.000 -0.520 4.870) 4.898 3.387 ( -0.000 0.499 2.012) 2.073 3.545 ( -0.000 -6.474 -1.407) 6.625 3.667 ( -0.000 -4.459 -0.667) 4.509 3.770 ( -0.000 -0.077 0.324) 0.333 3.932 ( -0.000 -9.399 8.509) 12.679 4.496 ( -0.000 -16.704 -5.853) 17.700 5.929 ( 0.000 6.281 0.366) 6.292 6.114 ( 0.000 8.002 -3.793) 8.855 6.416 ( 0.000 2.100 -0.881) 2.277 6.911 ( -0.000 -18.317 10.396) 21.061 9.946 ( 0.000 0.066 0.011) 0.067 10.444 ( -0.000 -5.287 13.896) 14.868 11.321 ( 0.000 20.127 -15.173) 25.206 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 11.027 -11.027 -8.379) 17.703 0.665 ( 8.280 -8.280 -15.088) 19.099 1.096 ( 17.317 -17.317 -11.434) 27.027 1.542 ( 1.778 -1.778 3.566) 4.363 1.574 ( 1.870 -1.870 1.138) 2.879 2.067 ( -2.019 2.019 2.149) 3.574 2.848 ( 0.142 -0.142 3.469) 3.474 2.863 ( 3.885 -3.885 -1.021) 5.588 3.341 ( 8.699 -8.699 7.033) 14.171 3.491 ( -7.415 7.415 1.988) 10.673 3.592 ( -1.084 1.084 -1.492) 2.140 3.747 ( 3.182 -3.182 2.228) 5.021 3.979 ( 4.081 -4.081 -3.414) 6.706 4.234 ( 8.888 -8.888 -1.318) 12.638 6.065 ( 0.333 -0.333 0.809) 0.936 6.207 ( -5.013 5.013 -3.747) 8.019 6.417 ( 1.262 -1.262 1.137) 2.116 6.673 ( 10.621 -10.621 11.814) 19.110 9.903 ( -2.188 2.188 0.197) 3.101 10.367 ( 9.811 -9.811 14.724) 20.231 11.578 ( -17.519 17.519 -18.242) 30.767 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.400 ( 9.437 2.918 -1.297) 9.963 1.500 ( 9.630 2.214 -4.770) 10.972 1.673 ( 1.029 2.794 -0.445) 3.011 1.757 ( 1.047 1.490 3.163) 3.649 1.845 ( 0.048 -1.143 -1.545) 1.922 2.015 ( 2.739 1.398 0.421) 3.104 2.793 ( 0.444 -4.276 2.597) 5.023 2.982 ( -5.684 -4.060 0.191) 6.988 3.116 ( 3.254 -7.664 -0.274) 8.330 3.387 ( -4.912 5.212 -0.854) 7.212 3.983 ( 2.887 1.663 1.877) 3.824 4.130 ( 0.949 1.854 -1.964) 2.863 4.888 ( 14.788 12.972 3.576) 19.994 5.057 ( 14.748 1.247 -4.323) 15.419 5.759 ( -6.536 -3.739 2.059) 7.806 5.951 ( -5.984 10.871 0.814) 12.436 6.077 ( -6.608 -7.744 -2.948) 10.598 7.601 ( 12.979 2.108 3.564) 13.623 9.755 ( 2.938 -8.676 0.875) 9.201 10.283 ( -11.478 -3.858 2.801) 12.429 10.669 ( -5.805 -2.352 -4.237) 7.562 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.583 ( 5.393 1.401 -0.439) 5.590 1.644 ( 2.149 0.614 -1.772) 2.852 1.723 ( -0.440 1.195 -0.382) 1.330 1.761 ( -0.694 1.395 -0.303) 1.587 1.917 ( 3.952 0.375 0.335) 3.984 1.998 ( -2.968 -1.692 0.960) 3.549 2.740 ( 2.247 -3.151 0.870) 3.967 2.828 ( -4.551 -0.979 0.199) 4.659 2.862 ( -0.910 -14.562 -0.068) 14.591 3.513 ( -1.437 9.236 -0.262) 9.350 3.970 ( 1.643 -7.174 1.062) 7.436 4.204 ( -0.524 6.318 -1.366) 6.485 5.092 ( 8.578 -5.812 -1.481) 10.467 5.433 ( -7.234 -6.987 2.650) 10.401 5.553 ( 2.334 9.380 1.608) 9.799 5.834 ( -0.610 -3.341 -2.665) 4.317 6.121 ( -1.321 10.933 0.152) 11.014 7.882 ( 4.709 9.495 0.889) 10.636 9.659 ( 5.920 -11.001 0.810) 12.519 9.918 ( -10.569 -8.070 -0.503) 13.307 10.606 ( -0.237 0.502 -0.995) 1.140 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.647 ( -1.263 1.404 1.814) 2.618 1.675 ( 0.616 0.010 0.969) 1.149 1.744 ( 2.504 -1.170 -1.526) 3.158 1.766 ( -0.305 1.674 0.395) 1.746 1.877 ( -4.375 -1.877 -0.754) 4.820 1.969 ( 2.808 -1.560 0.464) 3.246 2.624 ( 2.423 -9.411 -0.022) 9.718 2.721 ( -3.377 1.931 0.033) 3.890 2.796 ( 2.309 -1.103 -0.846) 2.695 3.657 ( 2.191 5.014 0.160) 5.474 3.821 ( -1.534 -6.784 0.150) 6.957 4.356 ( 2.654 5.522 1.981) 6.439 4.998 ( -7.612 -6.683 1.385) 10.224 5.152 ( 8.825 -10.735 -1.796) 14.013 5.646 ( -6.318 5.733 -8.880) 12.314 5.917 ( 2.752 2.486 6.965) 7.890 6.284 ( -0.427 5.449 -0.017) 5.466 8.143 ( -7.788 17.743 -0.560) 19.385 9.457 ( -3.156 -8.177 -0.278) 8.770 9.731 ( 10.800 -12.553 0.920) 16.585 10.628 ( 0.729 0.340 0.333) 0.870 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.661 ( 0.000 17.721 -0.000) 17.721 0.836 ( 0.000 19.135 -0.000) 19.135 1.242 ( 0.000 25.017 -0.000) 25.017 1.584 ( 0.000 1.615 -0.000) 1.615 1.638 ( 0.000 3.631 -0.000) 3.631 2.051 ( -0.000 -3.936 0.000) 3.936 2.854 ( 0.000 3.171 -0.000) 3.171 2.928 ( 0.000 1.350 -0.000) 1.350 3.416 ( -0.000 -9.763 0.000) 9.763 3.521 ( 0.000 13.190 -0.000) 13.190 3.660 ( 0.000 4.576 -0.000) 4.576 3.774 ( -0.000 -0.065 0.000) 0.065 4.051 ( 0.000 10.709 -0.000) 10.709 4.408 ( 0.000 15.247 -0.000) 15.247 5.933 ( -0.000 -6.213 0.000) 6.213 6.073 ( -0.000 -7.318 0.000) 7.318 6.404 ( -0.000 -2.269 0.000) 2.269 7.042 ( 0.000 14.161 -0.000) 14.161 9.946 ( -0.000 -0.040 0.000) 0.040 10.849 ( -0.000 -5.769 0.000) 5.769 10.896 ( -0.000 -7.060 0.000) 7.060 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.049 ( 4.087 16.327 -0.000) 16.831 1.169 ( 0.041 14.847 -0.000) 14.847 1.624 ( 1.001 0.998 0.000) 1.413 1.714 ( 0.817 3.488 -0.000) 3.583 1.729 ( 6.050 13.627 -0.000) 14.910 1.953 ( -1.061 -3.817 0.000) 3.962 2.912 ( -2.677 -0.607 -0.000) 2.745 2.992 ( 6.901 2.811 0.000) 7.451 3.197 ( -4.171 -7.358 0.000) 8.457 3.510 ( -8.996 1.014 -0.000) 9.053 3.860 ( 7.576 0.402 0.000) 7.587 4.006 ( 7.934 6.304 0.000) 10.133 4.313 ( 2.898 21.604 -0.000) 21.797 4.718 ( 0.097 14.902 -0.000) 14.902 5.886 ( 6.813 -8.014 0.000) 10.518 5.935 ( 0.646 -5.337 0.000) 5.376 6.302 ( -4.180 -4.871 0.000) 6.419 7.351 ( 1.223 14.788 -0.000) 14.838 9.882 ( -5.920 0.426 -0.000) 5.935 10.690 ( -3.032 -11.378 0.000) 11.775 10.710 ( -1.595 -5.794 0.000) 6.010 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.411 ( 3.730 11.367 -0.000) 11.964 1.420 ( 0.554 10.193 -0.000) 10.208 1.666 ( 2.257 0.493 0.000) 2.310 1.809 ( -1.526 -2.819 0.000) 3.206 1.813 ( 1.960 3.778 -0.000) 4.257 2.020 ( 2.141 3.003 -0.000) 3.688 2.823 ( -4.468 -0.483 -0.000) 4.494 2.985 ( -3.519 -6.191 0.000) 7.122 3.113 ( -7.997 3.539 -0.000) 8.745 3.376 ( 5.588 -4.686 0.000) 7.293 4.030 ( 8.624 -0.313 0.000) 8.630 4.085 ( -6.178 4.409 -0.000) 7.590 4.960 ( -2.814 11.991 -0.000) 12.317 4.971 ( 18.516 16.608 0.000) 24.873 5.797 ( -0.319 -3.991 0.000) 4.004 5.973 ( 10.145 -4.607 0.000) 11.142 6.019 ( -10.833 -9.167 -0.000) 14.191 7.641 ( 2.197 11.199 -0.000) 11.413 9.766 ( -8.870 3.223 -0.000) 9.437 10.335 ( -6.621 -14.515 0.000) 15.954 10.600 ( -0.482 -2.589 0.000) 2.634 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.594 ( 0.485 6.649 -0.000) 6.667 1.604 ( 0.864 4.509 -0.000) 4.591 1.725 ( 2.668 -0.844 0.000) 2.799 1.752 ( 0.374 -1.470 0.000) 1.517 1.922 ( 0.846 3.647 -0.000) 3.744 2.010 ( -1.990 -3.139 0.000) 3.717 2.750 ( -3.549 1.633 -0.000) 3.907 2.830 ( -0.468 -5.149 0.000) 5.170 2.861 ( -14.568 -0.770 -0.000) 14.588 3.509 ( 9.242 -1.180 0.000) 9.317 3.989 ( -8.670 1.250 -0.000) 8.760 4.185 ( 7.545 0.802 0.000) 7.587 5.075 ( -5.907 8.811 -0.000) 10.608 5.479 ( 12.599 -1.246 0.000) 12.661 5.544 ( -15.394 -11.509 -0.000) 19.221 5.811 ( 2.505 6.226 -0.000) 6.711 6.123 ( 10.778 -1.431 0.000) 10.873 7.892 ( 9.431 3.524 0.000) 10.068 9.670 ( -11.480 6.155 -0.000) 13.026 9.913 ( -8.390 -10.814 0.000) 13.687 10.592 ( 0.923 0.727 0.000) 1.175 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.670 ( 0.756 1.028 -0.000) 1.276 1.702 ( -1.291 4.661 -0.000) 4.836 1.709 ( -0.484 -1.710 0.000) 1.777 1.765 ( 3.017 -0.223 0.000) 3.026 1.873 ( -2.589 -4.792 0.000) 5.446 1.975 ( -1.361 2.565 -0.000) 2.904 2.624 ( -9.452 2.410 -0.000) 9.754 2.722 ( 2.394 -3.798 0.000) 4.489 2.786 ( -1.347 1.724 -0.000) 2.188 3.659 ( 5.013 2.429 0.000) 5.570 3.824 ( -6.964 -1.614 -0.000) 7.149 4.383 ( 6.216 4.492 0.000) 7.669 5.017 ( -7.704 -8.026 0.000) 11.125 5.134 ( -11.015 7.423 -0.000) 13.282 5.535 ( 5.842 -6.077 0.000) 8.430 5.994 ( 3.181 2.344 0.000) 3.951 6.284 ( 5.441 -0.446 0.000) 5.460 8.137 ( 17.960 -8.442 0.000) 19.845 9.454 ( -8.321 -3.117 -0.000) 8.885 9.742 ( -12.525 11.338 -0.000) 16.894 10.631 ( 0.283 1.200 -0.000) 1.233 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.586 ( -0.000 -3.265 -0.461) 3.297 1.601 ( -0.000 -7.413 -0.569) 7.435 1.611 ( -0.000 -0.601 0.575) 0.831 1.676 ( -0.000 -1.990 1.179) 2.313 1.810 ( 0.000 5.093 -0.708) 5.142 2.140 ( 0.000 -1.682 -0.898) 1.907 2.824 ( -0.000 -0.126 0.898) 0.907 2.936 ( 0.000 0.262 -0.090) 0.276 3.135 ( 0.000 1.893 -1.256) 2.271 3.772 ( -0.000 -0.126 -0.007) 0.126 3.871 ( -0.000 -0.804 -0.154) 0.819 4.079 ( -0.000 -3.429 -0.181) 3.434 4.637 ( -0.000 -8.946 2.835) 9.385 5.411 ( -0.000 -2.639 1.179) 2.890 5.501 ( 0.000 3.203 0.198) 3.209 5.778 ( 0.000 3.706 -8.064) 8.875 6.169 ( -0.000 1.732 4.401) 4.730 7.809 ( -0.000 -8.927 1.695) 9.087 9.941 ( -0.000 0.002 0.022) 0.022 10.164 ( 0.000 2.202 -0.898) 2.378 10.635 ( 0.000 4.571 1.047) 4.689 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.416 ( 1.183 -9.360 -3.825) 10.181 1.521 ( 3.757 -8.238 -2.433) 9.376 1.604 ( 2.368 -2.370 2.153) 3.982 1.648 ( 1.445 -2.441 3.362) 4.399 1.897 ( -0.168 3.098 -0.863) 3.220 2.034 ( -1.741 -5.581 -2.301) 6.283 2.792 ( -1.980 -1.946 2.785) 3.932 3.038 ( 8.491 -0.953 -0.272) 8.549 3.115 ( -7.165 4.730 -1.352) 8.692 3.570 ( -15.645 -1.267 -0.685) 15.711 3.877 ( 8.727 0.926 -1.489) 8.901 4.088 ( 2.694 -5.881 1.440) 6.627 4.497 ( 13.027 -18.051 4.776) 22.767 5.217 ( -3.551 -12.658 -3.249) 13.542 5.714 ( 9.404 7.313 0.624) 11.930 5.867 ( -3.244 7.666 -5.945) 10.229 6.196 ( -3.997 5.534 3.444) 7.646 7.507 ( -0.884 -18.405 4.370) 18.938 9.880 ( -5.744 -1.600 0.486) 5.983 10.266 ( 0.845 7.457 0.454) 7.518 10.775 ( -1.995 10.688 -0.666) 10.893 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.326 ( 6.156 -6.938 -6.622) 11.397 1.424 ( 5.275 -9.778 -6.435) 12.839 1.604 ( 3.317 -3.390 4.381) 6.457 1.632 ( 2.579 -3.193 2.707) 4.917 1.899 ( -1.256 -1.284 -2.916) 3.425 1.949 ( 1.875 -1.972 -0.121) 2.724 2.698 ( -2.676 -1.062 4.384) 5.245 3.072 ( -5.598 4.618 0.906) 7.313 3.079 ( -2.275 -1.614 -0.741) 2.886 3.501 ( 5.956 4.829 -0.066) 7.668 3.810 ( -4.183 -11.202 1.234) 12.021 4.218 ( 11.499 2.767 -3.685) 12.388 4.467 ( 19.278 -17.057 4.035) 26.055 4.836 ( -4.594 -15.026 -2.543) 15.918 5.926 ( -6.533 8.183 -2.951) 10.879 6.032 ( 7.840 3.612 0.908) 8.680 6.234 ( -4.760 6.488 0.247) 8.051 7.169 ( 5.792 -17.513 6.883) 19.689 9.724 ( -6.814 1.009 0.438) 6.902 10.410 ( -0.414 4.970 -0.018) 4.988 10.920 ( -7.079 11.690 -1.949) 13.805 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.343 ( -6.217 6.217 3.507) 9.466 1.398 ( -7.893 7.893 5.932) 12.641 1.699 ( -2.620 2.620 0.347) 3.722 1.747 ( -2.787 2.787 -2.556) 4.697 1.825 ( 1.949 -1.949 0.747) 2.856 2.010 ( -2.642 2.642 -0.742) 3.809 2.736 ( 2.316 -2.316 -3.190) 4.572 2.971 ( 4.858 -4.858 0.504) 6.888 3.014 ( 4.245 -4.245 -1.370) 6.158 3.604 ( -2.368 2.368 1.762) 3.784 3.825 ( -0.957 0.957 -4.338) 4.544 4.229 ( -2.523 2.523 6.336) 7.271 4.787 ( -4.224 4.224 0.472) 5.993 4.954 ( -20.167 20.167 -3.139) 28.692 5.787 ( 6.348 -6.348 -2.246) 9.255 6.066 ( 7.856 -7.856 4.207) 11.880 6.149 ( -2.260 2.260 -0.421) 3.224 7.480 ( -10.448 10.448 -5.522) 15.774 9.616 ( 4.405 -4.405 -0.081) 6.230 10.365 ( 7.649 -7.649 -2.776) 11.168 10.708 ( 5.262 -5.262 5.152) 9.051 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.543 ( 0.000 -16.701 -8.846) 18.899 0.550 ( 0.000 -11.726 -14.511) 18.656 0.901 ( 0.000 -20.796 -19.227) 28.322 1.519 ( -0.000 -1.277 3.404) 3.636 1.556 ( -0.000 -3.566 2.260) 4.221 2.088 ( -0.000 2.105 2.489) 3.260 2.805 ( -0.000 -2.432 -0.814) 2.564 2.849 ( -0.000 -2.982 1.783) 3.474 3.263 ( -0.000 -0.162 3.699) 3.703 3.607 ( -0.000 -1.803 -0.796) 1.971 3.629 ( 0.000 7.196 -0.821) 7.242 3.770 ( -0.000 0.008 0.481) 0.481 3.807 ( -0.000 -4.506 6.882) 8.226 4.177 ( -0.000 -15.925 -2.260) 16.085 6.025 ( 0.000 3.361 0.261) 3.372 6.260 ( 0.000 6.320 -3.483) 7.216 6.377 ( -0.000 -12.326 6.966) 14.158 6.582 ( -0.000 -10.173 5.147) 11.401 9.947 ( 0.000 0.036 -0.030) 0.047 10.219 ( -0.000 -17.470 14.326) 22.593 11.794 ( 0.000 28.093 -17.215) 32.949 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.466 ( 6.303 3.622 -2.067) 7.558 1.548 ( 6.686 2.614 -4.499) 8.472 1.737 ( 0.802 3.527 -0.999) 3.752 1.773 ( -1.225 0.088 1.175) 1.700 1.832 ( 3.987 -0.207 0.454) 4.018 2.033 ( -0.363 0.205 1.193) 1.264 2.713 ( 0.131 -3.102 2.006) 3.697 2.895 ( -2.816 -10.482 -0.138) 10.854 2.926 ( -4.762 -2.888 0.863) 5.636 3.567 ( -3.644 9.057 -0.735) 9.791 3.905 ( 4.779 -6.537 1.947) 8.329 4.231 ( -1.495 5.706 -3.869) 7.054 4.916 ( 8.444 -2.916 -0.929) 8.981 5.314 ( 15.533 17.211 3.134) 23.394 5.639 ( -8.523 -8.568 5.201) 13.157 5.921 ( -6.586 -6.408 -6.157) 11.061 6.153 ( -1.308 7.813 0.236) 7.925 7.709 ( 11.649 9.231 3.141) 15.192 9.580 ( 1.117 -8.344 0.231) 8.422 10.163 ( -12.430 -8.533 0.534) 15.087 10.632 ( -2.524 -1.296 -2.786) 3.976 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.612 ( 3.501 1.511 -1.095) 3.968 1.654 ( 2.258 0.469 -1.637) 2.828 1.740 ( -1.483 0.452 0.110) 1.554 1.779 ( -0.949 0.347 0.266) 1.045 1.901 ( 3.349 -1.160 1.142) 3.724 1.962 ( -3.605 -2.336 -0.062) 4.296 2.625 ( -2.448 -9.350 0.026) 9.665 2.721 ( 2.446 0.852 0.042) 2.591 2.816 ( -3.390 -0.455 0.887) 3.534 3.652 ( -1.693 5.070 -0.234) 5.351 3.822 ( 1.326 -6.951 0.231) 7.080 4.324 ( 0.612 5.441 -0.812) 5.535 4.973 ( 6.403 -5.394 -0.894) 8.420 5.208 ( -10.642 -11.677 3.271) 16.134 5.737 ( -3.186 1.984 -8.904) 9.663 5.830 ( 6.364 6.190 7.221) 11.444 6.284 ( 0.387 5.448 0.024) 5.462 8.157 ( 6.375 17.330 0.614) 18.476 9.464 ( 3.323 -8.119 0.386) 8.781 9.712 ( -9.875 -12.714 -0.770) 16.117 10.618 ( 0.314 0.650 -0.557) 0.912 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.663 ( 0.701 -0.701 -0.408) 1.071 1.677 ( -1.006 1.006 1.823) 2.312 1.709 ( 1.579 -1.579 -1.710) 2.812 1.798 ( -0.776 0.776 1.586) 1.929 1.864 ( -0.953 0.953 -1.577) 2.075 1.927 ( 2.283 -2.283 0.797) 3.325 2.499 ( 3.238 -3.238 -0.029) 4.579 2.770 ( -2.336 2.336 0.915) 3.428 2.776 ( 0.953 -0.953 -1.207) 1.809 3.714 ( 0.119 -0.119 0.030) 0.171 3.728 ( 1.195 -1.195 0.074) 1.692 4.426 ( -1.230 1.230 1.897) 2.574 4.926 ( -0.336 0.336 0.506) 0.694 4.982 ( 6.379 -6.379 -1.131) 9.093 5.703 ( -1.247 1.247 -7.396) 7.603 5.973 ( -1.808 1.808 6.002) 6.524 6.346 ( -1.351 1.351 -0.014) 1.911 8.469 ( -11.981 11.981 -0.202) 16.945 9.353 ( 1.554 -1.554 -0.613) 2.282 9.481 ( 10.950 -10.950 0.928) 15.513 10.632 ( -0.033 0.033 0.108) 0.117 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.009 ( 0.000 17.476 -0.000) 17.476 1.176 ( 0.000 15.319 -0.000) 15.319 1.614 ( 0.000 1.288 -0.000) 1.288 1.657 ( 0.000 17.432 -0.000) 17.432 1.705 ( 0.000 3.085 -0.000) 3.085 1.966 ( -0.000 -4.597 0.000) 4.597 2.906 ( 0.000 1.918 -0.000) 1.918 2.939 ( -0.000 -0.616 0.000) 0.616 3.247 ( -0.000 -6.961 0.000) 6.961 3.722 ( 0.000 7.145 -0.000) 7.145 3.773 ( -0.000 -0.001 0.000) 0.001 3.780 ( 0.000 7.578 -0.000) 7.578 4.330 ( 0.000 16.407 -0.000) 16.407 4.718 ( 0.000 16.038 -0.000) 16.038 5.791 ( -0.000 -8.089 0.000) 8.089 5.940 ( -0.000 -5.974 0.000) 5.974 6.344 ( -0.000 -3.938 0.000) 3.938 7.342 ( 0.000 16.009 -0.000) 16.009 9.945 ( -0.000 -0.070 0.000) 0.070 10.719 ( -0.000 -10.859 0.000) 10.859 10.727 ( -0.000 -6.381 0.000) 6.381 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.353 ( 2.082 14.179 -0.000) 14.331 1.422 ( -0.522 10.692 -0.000) 10.705 1.637 ( 0.785 0.256 0.000) 0.826 1.772 ( 1.857 2.294 -0.000) 2.951 1.839 ( -1.361 -3.281 0.000) 3.552 1.975 ( 2.087 7.089 -0.000) 7.390 2.883 ( -1.580 -2.448 0.000) 2.913 3.031 ( 9.093 1.265 0.000) 9.181 3.084 ( -5.861 -3.778 -0.000) 6.973 3.542 ( -16.156 2.002 -0.000) 16.280 3.862 ( 7.720 -0.097 0.000) 7.720 4.118 ( 4.827 4.949 -0.000) 6.914 4.685 ( 8.777 14.935 -0.000) 17.323 5.005 ( -1.668 13.976 -0.000) 14.075 5.721 ( 7.701 -8.277 0.000) 11.305 5.856 ( 0.910 -2.194 0.000) 2.376 6.188 ( -6.055 -6.693 0.000) 9.026 7.634 ( -0.738 13.132 -0.000) 13.153 9.901 ( -4.517 1.511 -0.000) 4.763 10.441 ( -4.114 -13.491 0.000) 14.104 10.610 ( -0.430 -4.032 0.000) 4.055 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.585 ( 0.438 6.116 -0.000) 6.132 1.591 ( 0.548 6.329 -0.000) 6.353 1.668 ( 2.687 -0.168 0.000) 2.692 1.752 ( -0.279 -2.693 0.000) 2.708 1.875 ( 3.617 2.365 0.000) 4.322 2.045 ( -1.739 -0.249 -0.000) 1.757 2.821 ( -1.297 -0.519 -0.000) 1.396 2.885 ( -7.036 -2.913 -0.000) 7.615 3.182 ( -15.937 2.880 -0.000) 16.195 3.298 ( 9.900 -2.691 0.000) 10.259 4.025 ( 8.631 0.194 0.000) 8.633 4.140 ( -5.982 0.959 -0.000) 6.058 5.171 ( 17.347 2.331 0.000) 17.503 5.179 ( -4.480 9.751 -0.000) 10.731 5.757 ( 5.660 1.000 0.000) 5.748 5.834 ( -13.508 -9.157 -0.000) 16.319 5.916 ( 7.342 -0.584 0.000) 7.365 7.798 ( 0.890 3.587 -0.000) 3.695 9.872 ( -7.444 7.684 -0.000) 10.699 10.052 ( -6.997 -13.482 0.000) 15.190 10.576 ( 0.691 0.274 0.000) 0.744 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.651 ( 1.301 -0.605 0.000) 1.435 1.684 ( 2.585 1.340 0.000) 2.912 1.708 ( 0.584 0.116 0.000) 0.595 1.735 ( 0.556 0.286 0.000) 0.625 1.938 ( -3.978 -3.519 -0.000) 5.311 1.969 ( 2.117 0.964 0.000) 2.326 2.714 ( -1.867 -4.483 0.000) 4.856 2.821 ( -2.454 3.291 -0.000) 4.105 2.863 ( -14.752 1.087 -0.000) 14.792 3.518 ( 9.270 2.093 0.000) 9.504 3.977 ( -8.029 -2.657 -0.000) 8.457 4.234 ( 8.668 4.504 0.000) 9.769 5.170 ( -7.132 -4.009 -0.000) 8.182 5.355 ( 12.455 -10.077 0.000) 16.021 5.404 ( -15.813 2.047 -0.000) 15.945 5.948 ( 1.506 6.337 -0.000) 6.514 6.118 ( 11.380 1.007 0.000) 11.425 7.850 ( 10.108 -8.030 0.000) 12.909 9.645 ( -10.510 -6.224 -0.000) 12.215 9.945 ( -7.840 11.347 -0.000) 13.792 10.624 ( 0.420 2.527 -0.000) 2.562 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.647 ( 1.974 -1.974 0.000) 2.791 1.713 ( -0.580 0.580 -0.000) 0.820 1.746 ( 0.850 -0.850 0.000) 1.203 1.751 ( 3.463 -3.463 0.000) 4.897 1.826 ( -2.853 2.853 -0.000) 4.035 1.999 ( 0.377 -0.377 0.000) 0.534 2.650 ( 2.489 -2.489 0.000) 3.520 2.720 ( -7.340 7.340 -0.000) 10.380 2.833 ( -2.634 2.634 -0.000) 3.726 3.716 ( 0.584 -0.584 0.000) 0.827 3.778 ( -0.560 0.560 -0.000) 0.792 4.455 ( -0.515 0.515 -0.000) 0.728 4.895 ( 1.494 -1.494 0.000) 2.113 5.329 ( -11.211 11.211 -0.000) 15.854 5.370 ( 10.972 -10.972 0.000) 15.516 6.025 ( -1.293 1.293 -0.000) 1.829 6.255 ( 2.966 -2.966 0.000) 4.195 7.881 ( 15.587 -15.587 0.000) 22.044 9.460 ( -3.693 3.693 -0.000) 5.222 9.988 ( -12.031 12.031 -0.000) 17.015 10.658 ( -1.537 1.537 -0.000) 2.173 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -0.000 -10.959 -3.446) 11.488 1.474 ( -0.000 -8.232 -1.886) 8.445 1.579 ( -0.000 -2.299 2.089) 3.106 1.633 ( -0.000 -2.330 3.740) 4.406 1.898 ( 0.000 3.512 -0.477) 3.544 2.054 ( -0.000 -6.887 -3.357) 7.662 2.811 ( -0.000 -1.587 2.773) 3.195 2.940 ( 0.000 -0.065 -0.309) 0.316 3.207 ( 0.000 5.406 -2.571) 5.987 3.768 ( -0.000 -0.272 0.078) 0.283 3.834 ( -0.000 -3.012 -0.374) 3.035 3.960 ( -0.000 -7.828 -0.475) 7.843 4.372 ( -0.000 -17.298 6.291) 18.407 5.253 ( -0.000 -12.290 -3.287) 12.722 5.615 ( 0.000 7.622 0.447) 7.635 5.897 ( 0.000 7.588 -7.045) 10.354 6.238 ( -0.000 4.745 4.154) 6.306 7.520 ( -0.000 -19.158 4.539) 19.689 9.941 ( -0.000 0.065 0.052) 0.083 10.252 ( 0.000 5.480 1.141) 5.597 10.796 ( 0.000 11.786 -0.375) 11.792 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.227 ( 3.341 -9.321 -7.329) 12.319 1.326 ( 4.648 -11.204 -4.670) 12.998 1.548 ( 2.090 -3.112 3.492) 5.123 1.594 ( 1.313 -3.352 4.735) 5.948 1.886 ( 1.687 -9.057 -5.048) 10.505 1.949 ( -1.077 2.020 -0.179) 2.296 2.748 ( -2.030 -2.047 4.733) 5.542 3.008 ( 6.890 -2.167 -0.518) 7.241 3.216 ( -8.395 5.216 -0.861) 9.921 3.539 ( -8.779 -2.125 -0.093) 9.033 3.850 ( 2.276 -6.478 -1.209) 6.972 3.990 ( 9.591 -2.715 1.068) 10.025 4.123 ( 14.527 -17.275 4.898) 23.097 4.924 ( -3.588 -16.756 -4.362) 17.682 5.861 ( 7.853 7.292 0.908) 10.755 6.025 ( -3.171 8.135 -5.419) 10.277 6.310 ( -2.815 5.878 1.848) 6.774 7.112 ( 0.864 -20.925 7.504) 22.247 9.864 ( -6.719 -0.221 0.485) 6.740 10.376 ( 3.274 2.927 1.317) 4.585 11.043 ( -4.891 16.395 -2.096) 17.237 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.184 ( 7.928 -7.928 -7.274) 13.365 1.246 ( 7.462 -7.462 -9.887) 14.460 1.539 ( 3.050 -3.050 5.475) 6.970 1.563 ( 3.853 -3.853 3.517) 6.485 1.807 ( 5.944 -5.944 -5.686) 10.149 1.959 ( -1.277 1.277 0.592) 1.900 2.698 ( -1.157 1.157 5.366) 5.610 3.044 ( 2.509 -2.509 -1.137) 3.725 3.173 ( -5.985 5.985 1.640) 8.622 3.557 ( 8.073 -8.073 5.674) 12.749 3.600 ( -0.162 0.162 -1.614) 1.630 4.079 ( 14.141 -14.141 0.243) 20.001 4.287 ( 6.515 -6.515 -3.673) 9.919 4.592 ( 6.900 -6.900 -1.457) 9.866 6.060 ( 1.153 -1.153 1.205) 2.027 6.073 ( -6.509 6.509 -3.919) 10.004 6.348 ( -4.823 4.823 -0.170) 6.823 6.869 ( 12.060 -12.060 9.297) 19.426 9.772 ( -3.818 3.818 0.425) 5.416 10.444 ( 1.574 -1.574 0.899) 2.400 11.170 ( -13.172 13.172 -2.941) 18.858 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 -0.000 -15.149) 15.149 0.335 ( 0.000 -0.000 -15.149) 15.149 0.697 ( 0.000 -0.000 -32.340) 32.340 1.506 ( -0.000 0.000 3.551) 3.551 1.506 ( -0.000 0.000 3.551) 3.551 2.110 ( -0.000 0.000 2.827) 2.827 2.779 ( 0.000 -0.000 -0.838) 0.838 2.779 ( 0.000 -0.000 -0.838) 0.838 3.517 ( -0.000 0.000 12.951) 12.951 3.590 ( 0.000 -0.000 -0.840) 0.840 3.590 ( 0.000 -0.000 -0.840) 0.840 3.770 ( -0.000 0.000 0.532) 0.532 3.770 ( -0.000 0.000 0.532) 0.532 3.945 ( -0.000 0.000 0.062) 0.062 6.058 ( -0.000 0.000 0.218) 0.218 6.058 ( -0.000 0.000 0.218) 0.218 6.331 ( 0.000 -0.000 -2.376) 2.376 6.533 ( 0.000 -0.000 -3.968) 3.968 9.947 ( 0.000 -0.000 -0.048) 0.048 9.947 ( 0.000 -0.000 -0.048) 0.048 12.202 ( -0.000 0.000 1.273) 1.273 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.539 ( 3.791 3.791 -2.185) 5.789 1.602 ( 2.824 2.824 -3.296) 5.178 1.764 ( -0.783 -0.783 0.058) 1.109 1.790 ( 0.721 0.721 -0.600) 1.183 1.842 ( 1.952 1.952 1.701) 3.243 2.017 ( -1.845 -1.845 0.767) 2.720 2.687 ( 0.471 0.471 1.083) 1.272 2.718 ( -7.004 -7.004 -0.055) 9.905 2.877 ( -2.685 -2.685 1.303) 4.014 3.684 ( 1.370 1.370 -0.966) 2.165 3.802 ( -1.831 -1.831 1.115) 2.819 4.308 ( 1.929 1.929 -3.204) 4.208 4.892 ( 1.332 1.332 -0.094) 1.886 5.427 ( -11.021 -11.021 4.527) 16.230 5.625 ( 12.461 12.461 4.402) 18.164 5.821 ( -3.943 -3.943 -6.292) 8.408 6.257 ( 2.916 2.916 0.042) 4.124 7.943 ( 13.337 13.337 1.953) 18.962 9.458 ( -3.362 -3.362 -0.045) 4.755 9.952 ( -12.498 -12.498 -0.637) 17.686 10.617 ( -0.295 -0.295 -1.559) 1.614 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.641 ( 1.357 1.357 -1.352) 2.347 1.668 ( 1.064 1.064 -0.560) 1.606 1.723 ( -1.877 -1.877 0.341) 2.676 1.792 ( 0.922 0.922 0.712) 1.486 1.895 ( 0.676 0.676 1.119) 1.472 1.908 ( -2.860 -2.860 -0.705) 4.106 2.500 ( -3.288 -3.288 0.026) 4.651 2.750 ( 1.583 1.583 -0.862) 2.399 2.804 ( -0.971 -0.971 1.246) 1.855 3.713 ( 0.256 0.256 -0.070) 0.369 3.727 ( -1.356 -1.356 -0.041) 1.918 4.407 ( 2.804 2.804 0.272) 3.975 4.914 ( 0.111 0.111 -0.507) 0.531 5.012 ( -7.751 -7.751 1.576) 11.074 5.723 ( -1.140 -1.140 -6.645) 6.837 5.954 ( 4.015 4.015 5.391) 7.829 6.346 ( 1.324 1.324 0.015) 1.872 8.474 ( 11.494 11.494 0.246) 16.257 9.367 ( -1.198 -1.198 0.612) 1.801 9.460 ( -10.712 -10.712 -0.888) 15.175 10.629 ( 0.397 0.397 -0.205) 0.598 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.332 ( 0.000 15.118 -0.000) 15.118 1.430 ( 0.000 10.349 -0.000) 10.349 1.631 ( 0.000 0.323 -0.000) 0.323 1.752 ( 0.000 1.449 -0.000) 1.449 1.854 ( -0.000 -3.450 0.000) 3.450 1.952 ( 0.000 9.449 -0.000) 9.449 2.896 ( -0.000 -3.420 0.000) 3.420 2.929 ( 0.000 0.472 -0.000) 0.472 3.156 ( -0.000 -2.448 0.000) 2.448 3.774 ( 0.000 0.040 -0.000) 0.040 3.821 ( 0.000 3.412 -0.000) 3.412 3.941 ( 0.000 8.222 -0.000) 8.222 4.618 ( 0.000 11.250 -0.000) 11.250 5.022 ( 0.000 14.568 -0.000) 14.568 5.630 ( -0.000 -7.829 0.000) 7.829 5.853 ( -0.000 -2.412 0.000) 2.412 6.249 ( -0.000 -5.711 0.000) 5.711 7.645 ( 0.000 13.984 -0.000) 13.984 9.943 ( -0.000 -0.089 0.000) 0.089 10.484 ( -0.000 -12.483 0.000) 12.483 10.615 ( -0.000 -4.598 0.000) 4.598 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.578 ( 0.249 4.940 -0.000) 4.946 1.582 ( 0.326 8.233 -0.000) 8.240 1.631 ( 0.945 -0.716 0.000) 1.186 1.758 ( -0.235 -4.267 0.000) 4.273 1.800 ( 3.523 0.759 0.000) 3.604 2.082 ( -1.863 3.364 -0.000) 3.846 2.833 ( -0.308 -2.091 0.000) 2.114 3.045 ( -7.758 -0.561 -0.000) 7.778 3.046 ( 10.421 0.386 0.000) 10.429 3.577 ( -19.581 1.371 -0.000) 19.629 3.860 ( 7.505 0.022 0.000) 7.505 4.187 ( 2.468 1.654 0.000) 2.971 4.857 ( 12.909 1.748 0.000) 13.027 5.247 ( -2.316 9.999 -0.000) 10.263 5.592 ( 7.968 -3.818 0.000) 8.836 5.863 ( 0.413 2.983 -0.000) 3.011 6.049 ( -7.833 -7.034 -0.000) 10.528 7.818 ( -1.912 4.299 -0.000) 4.705 9.940 ( -0.679 2.099 -0.000) 2.206 10.198 ( -6.575 -9.729 0.000) 11.742 10.566 ( 0.351 -0.184 0.000) 0.396 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.617 ( 1.968 -2.354 0.000) 3.068 1.637 ( 2.023 -0.943 0.000) 2.232 1.689 ( 1.417 0.717 0.000) 1.588 1.714 ( 1.560 -1.398 0.000) 2.095 1.903 ( 3.987 0.784 0.000) 4.063 2.024 ( -4.547 -1.555 -0.000) 4.806 2.769 ( -2.651 -3.506 0.000) 4.395 2.905 ( -6.594 3.351 -0.000) 7.397 3.178 ( -13.589 -2.623 -0.000) 13.840 3.316 ( 7.400 3.934 0.000) 8.380 4.052 ( 9.690 2.846 0.000) 10.099 4.117 ( -5.685 -3.419 -0.000) 6.634 5.064 ( 16.454 -11.623 0.000) 20.145 5.288 ( -4.842 -0.879 -0.000) 4.921 5.713 ( -14.731 -0.941 -0.000) 14.761 5.832 ( 13.313 5.237 0.000) 14.306 5.960 ( 0.743 4.928 -0.000) 4.983 7.747 ( 1.137 -9.033 0.000) 9.104 9.835 ( -7.954 -8.183 0.000) 11.412 10.059 ( -4.454 10.836 -0.000) 11.715 10.617 ( 0.288 3.967 -0.000) 3.978 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.606 ( 2.313 -2.867 0.000) 3.684 1.660 ( 4.615 -2.934 0.000) 5.469 1.705 ( 1.657 -1.628 0.000) 2.323 1.717 ( 2.175 -2.974 0.000) 3.685 1.907 ( -4.431 0.478 -0.000) 4.456 1.964 ( 2.561 -1.010 0.000) 2.753 2.642 ( -1.762 -2.511 0.000) 3.068 2.891 ( -3.466 3.617 -0.000) 5.010 2.907 ( -11.402 3.381 -0.000) 11.893 3.585 ( 9.577 4.466 0.000) 10.567 3.882 ( -6.653 -7.002 0.000) 9.659 4.357 ( 9.273 7.381 0.000) 11.852 4.981 ( -8.112 -11.546 0.000) 14.111 5.105 ( 15.766 -15.172 0.000) 21.880 5.563 ( -12.431 10.597 -0.000) 16.334 6.053 ( -1.560 4.815 -0.000) 5.061 6.147 ( 8.364 1.179 0.000) 8.447 7.604 ( 11.146 -15.698 0.000) 19.252 9.575 ( -7.478 -0.546 -0.000) 7.498 10.181 ( -7.286 11.350 -0.000) 13.487 10.692 ( -1.995 4.491 -0.000) 4.914 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.200 ( 0.000 -9.898 -7.669) 12.521 1.269 ( -0.000 -12.390 -3.487) 12.871 1.527 ( -0.000 -2.876 3.317) 4.390 1.580 ( -0.000 -3.519 5.436) 6.475 1.867 ( 0.000 -10.260 -6.188) 11.981 1.961 ( 0.000 1.564 -0.078) 1.566 2.769 ( -0.000 -2.109 4.801) 5.244 2.925 ( -0.000 -1.544 -0.538) 1.635 3.332 ( 0.000 6.655 -3.513) 7.525 3.735 ( -0.000 -8.433 0.144) 8.434 3.760 ( -0.000 -0.794 0.023) 0.795 3.807 ( -0.000 -6.858 -0.428) 6.872 4.004 ( -0.000 -17.833 8.168) 19.614 4.961 ( -0.000 -16.994 -4.700) 17.632 5.775 ( 0.000 8.194 0.467) 8.207 6.056 ( 0.000 8.307 -6.278) 10.412 6.339 ( 0.000 5.278 2.380) 5.790 7.107 ( -0.000 -21.943 7.640) 23.235 9.943 ( 0.000 0.111 0.047) 0.120 10.329 ( -0.000 1.335 2.438) 2.780 11.094 ( 0.000 18.406 -2.184) 18.535 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.044 ( 5.168 -10.471 -8.194) 14.265 1.118 ( 6.112 -8.459 -10.445) 14.765 1.482 ( 2.849 -5.935 3.672) 7.539 1.495 ( 2.337 -5.023 5.323) 7.684 1.709 ( 3.541 -7.625 -8.764) 12.144 1.980 ( -0.836 1.201 2.232) 2.669 2.735 ( -2.148 1.285 4.884) 5.488 2.955 ( 6.057 -3.068 -0.802) 6.837 3.307 ( -6.025 2.955 0.459) 6.726 3.432 ( -0.926 -10.519 5.744) 12.021 3.656 ( -2.524 -6.658 -0.020) 7.121 3.844 ( 9.089 -7.998 -0.005) 12.107 4.036 ( 16.165 1.782 -0.543) 16.272 4.576 ( -1.994 -18.281 -3.323) 18.688 5.987 ( 5.277 5.163 1.017) 7.452 6.175 ( -3.666 6.904 -4.497) 9.018 6.414 ( -1.886 3.998 -0.577) 4.458 6.719 ( 3.560 -18.013 9.601) 20.720 9.869 ( -5.648 0.785 0.372) 5.714 10.361 ( 6.052 -4.575 2.392) 7.955 11.405 ( -9.686 19.862 -3.776) 22.418 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.576 ( 0.000 4.417 -0.000) 4.417 1.579 ( 0.000 8.932 -0.000) 8.932 1.625 ( -0.000 -0.913 0.000) 0.913 1.760 ( -0.000 -5.038 0.000) 5.038 1.760 ( -0.000 -0.010 0.000) 0.010 2.104 ( 0.000 5.125 -0.000) 5.125 2.836 ( -0.000 -2.144 0.000) 2.144 2.932 ( 0.000 0.097 -0.000) 0.097 3.134 ( -0.000 -0.126 0.000) 0.126 3.774 ( -0.000 -0.020 0.000) 0.020 3.866 ( 0.000 1.285 -0.000) 1.285 4.071 ( 0.000 4.149 -0.000) 4.149 4.727 ( -0.000 -0.646 0.000) 0.646 5.269 ( 0.000 10.046 -0.000) 10.046 5.508 ( -0.000 -3.848 0.000) 3.848 5.861 ( 0.000 3.273 -0.000) 3.273 6.127 ( -0.000 -6.215 0.000) 6.215 7.841 ( 0.000 4.655 -0.000) 4.655 9.942 ( -0.000 -0.076 0.000) 0.076 10.268 ( -0.000 -8.416 0.000) 8.416 10.562 ( -0.000 -0.374 0.000) 0.374 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.588 ( 0.619 -3.195 0.000) 3.254 1.608 ( 0.882 -1.801 0.000) 2.005 1.649 ( 2.580 -2.108 0.000) 3.331 1.681 ( 1.519 -3.554 0.000) 3.865 1.839 ( 2.170 3.608 -0.000) 4.210 2.108 ( -3.734 -0.567 -0.000) 3.777 2.803 ( -0.976 -1.392 0.000) 1.700 3.049 ( 10.212 -0.069 0.000) 10.213 3.060 ( -7.968 2.268 -0.000) 8.284 3.591 ( -19.338 -0.027 -0.000) 19.338 3.868 ( 8.344 0.968 0.000) 8.400 4.171 ( 1.182 -3.255 0.000) 3.463 4.750 ( 13.905 -11.673 0.000) 18.155 5.359 ( -2.418 0.290 -0.000) 2.436 5.594 ( 9.322 3.677 0.000) 10.021 5.949 ( -8.644 -1.879 -0.000) 8.846 5.963 ( -0.369 6.662 -0.000) 6.672 7.764 ( -1.845 -10.015 0.000) 10.184 9.929 ( -1.828 -3.314 0.000) 3.784 10.144 ( -4.025 4.277 -0.000) 5.873 10.613 ( 0.098 5.185 -0.000) 5.186 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.551 ( 3.245 -3.955 0.000) 5.116 1.580 ( 3.501 -4.559 0.000) 5.748 1.647 ( 3.855 -4.625 0.000) 6.020 1.664 ( 3.094 -3.720 0.000) 4.839 1.923 ( 1.424 1.267 0.000) 1.906 1.992 ( -4.077 -1.843 -0.000) 4.475 2.702 ( -3.598 -3.320 -0.000) 4.895 2.982 ( -6.143 4.162 -0.000) 7.420 3.125 ( -6.938 -2.442 -0.000) 7.356 3.407 ( 4.300 4.893 -0.000) 6.513 4.004 ( -5.322 -8.103 0.000) 9.694 4.140 ( 12.179 5.981 0.000) 13.569 4.770 ( 17.761 -17.524 0.000) 24.951 5.140 ( -7.158 -12.177 0.000) 14.125 5.803 ( -11.504 7.975 -0.000) 13.998 5.933 ( 12.401 4.970 0.000) 13.360 6.085 ( -1.410 7.114 -0.000) 7.252 7.468 ( 2.991 -18.103 0.000) 18.348 9.732 ( -8.085 -2.603 -0.000) 8.494 10.270 ( -1.928 9.903 -0.000) 10.089 10.735 ( -2.242 8.138 -0.000) 8.442 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.553 ( 2.680 -2.680 0.000) 3.790 1.570 ( 5.793 -5.793 0.000) 8.193 1.630 ( 5.590 -5.590 0.000) 7.906 1.654 ( 3.139 -3.139 0.000) 4.440 1.928 ( -1.086 1.086 -0.000) 1.535 1.949 ( 0.425 -0.425 0.000) 0.601 2.619 ( -0.139 0.139 -0.000) 0.197 2.964 ( -4.017 4.017 -0.000) 5.681 2.995 ( -5.430 5.430 -0.000) 7.680 3.660 ( 1.913 -1.913 0.000) 2.706 3.729 ( 3.291 -3.291 0.000) 4.654 4.453 ( 1.220 -1.220 0.000) 1.725 4.772 ( 18.288 -18.288 0.000) 25.863 4.803 ( 3.414 -3.414 0.000) 4.829 5.776 ( -10.762 10.762 -0.000) 15.220 6.134 ( 2.956 -2.956 0.000) 4.180 6.145 ( -4.360 4.360 -0.000) 6.166 7.296 ( 14.180 -14.180 0.000) 20.053 9.613 ( -3.988 3.988 -0.000) 5.640 10.359 ( -6.283 6.283 -0.000) 8.885 10.800 ( -6.364 6.364 -0.000) 9.000 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.003 ( -0.000 -14.239 -5.588) 15.296 1.036 ( 0.000 -7.337 -12.851) 14.798 1.452 ( -0.000 -10.322 3.487) 10.895 1.471 ( -0.000 -2.693 4.167) 4.961 1.674 ( 0.000 -7.671 -9.293) 12.050 1.989 ( -0.000 1.064 2.986) 3.170 2.761 ( -0.000 2.243 4.597) 5.115 2.879 ( -0.000 -2.944 -0.708) 3.028 3.348 ( -0.000 -13.330 1.577) 13.423 3.550 ( -0.000 0.673 1.249) 1.418 3.685 ( -0.000 -4.279 -0.881) 4.369 3.761 ( -0.000 -0.311 0.531) 0.615 3.781 ( -0.000 -6.293 4.559) 7.771 4.601 ( -0.000 -19.443 -3.775) 19.806 5.921 ( 0.000 6.418 0.369) 6.428 6.212 ( 0.000 7.254 -4.703) 8.645 6.430 ( 0.000 2.673 -0.373) 2.699 6.692 ( -0.000 -18.704 8.960) 20.740 9.946 ( 0.000 0.117 0.011) 0.118 10.277 ( -0.000 -6.948 3.438) 7.752 11.507 ( 0.000 23.141 -3.937) 23.474 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.838 ( 8.998 -8.998 -8.850) 15.500 0.959 ( 9.396 -9.396 -12.104) 17.975 1.328 ( 5.167 -5.167 -4.229) 8.443 1.444 ( 1.696 -1.696 5.160) 5.690 1.594 ( 4.719 -4.719 -7.782) 10.251 1.999 ( -0.817 0.817 4.633) 4.774 2.795 ( -3.691 3.691 1.727) 5.498 2.887 ( 4.069 -4.069 -1.050) 5.850 3.152 ( 8.292 -8.292 9.311) 14.974 3.454 ( -8.201 8.201 1.380) 11.679 3.617 ( -0.373 0.373 -0.853) 1.003 3.722 ( 4.608 -4.608 0.492) 6.535 4.015 ( 8.142 -8.142 -0.706) 11.536 4.264 ( 9.503 -9.503 -1.313) 13.504 6.046 ( -0.185 0.185 0.830) 0.870 6.281 ( -2.914 2.914 -2.366) 4.752 6.343 ( 9.023 -9.023 4.317) 13.471 6.560 ( -1.786 1.786 0.226) 2.535 9.899 ( -2.417 2.417 0.196) 3.424 10.213 ( 9.346 -9.346 2.687) 13.488 11.776 ( -16.156 16.156 -3.560) 23.124 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.595 ( -0.000 -2.099 0.000) 2.099 1.600 ( -0.000 -1.887 0.000) 1.887 1.607 ( -0.000 -5.142 0.000) 5.142 1.665 ( -0.000 -4.627 0.000) 4.627 1.819 ( 0.000 5.215 -0.000) 5.215 2.150 ( -0.000 -0.394 0.000) 0.394 2.812 ( -0.000 -0.819 0.000) 0.819 2.937 ( 0.000 0.383 -0.000) 0.383 3.154 ( 0.000 2.496 -0.000) 2.496 3.772 ( -0.000 -0.171 0.000) 0.171 3.872 ( -0.000 -0.653 0.000) 0.653 4.081 ( -0.000 -3.191 0.000) 3.191 4.602 ( -0.000 -11.468 0.000) 11.468 5.383 ( 0.000 0.590 -0.000) 0.590 5.499 ( 0.000 2.984 -0.000) 2.984 5.967 ( 0.000 6.920 -0.000) 6.920 6.036 ( -0.000 -2.104 0.000) 2.104 7.787 ( -0.000 -10.434 0.000) 10.434 9.941 ( -0.000 -0.022 0.000) 0.022 10.188 ( 0.000 0.408 -0.000) 0.408 10.612 ( 0.000 5.678 -0.000) 5.678 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.490 ( 2.596 -6.651 0.000) 7.140 1.526 ( 1.933 -6.389 0.000) 6.675 1.575 ( 2.966 -4.137 0.000) 5.090 1.606 ( 2.472 -4.148 0.000) 4.829 1.907 ( 0.378 2.770 -0.000) 2.796 2.062 ( -2.924 -4.029 0.000) 4.978 2.759 ( -1.967 -3.179 0.000) 3.739 3.041 ( 8.659 -0.816 0.000) 8.697 3.132 ( -8.445 4.712 -0.000) 9.670 3.578 ( -15.640 -1.268 -0.000) 15.691 3.902 ( 11.218 2.544 0.000) 11.503 4.065 ( 0.275 -7.323 0.000) 7.329 4.442 ( 14.229 -18.836 0.000) 23.606 5.246 ( -3.609 -10.898 0.000) 11.480 5.707 ( 9.320 7.097 0.000) 11.714 5.990 ( -6.971 5.162 -0.000) 8.674 6.108 ( -0.805 7.889 -0.000) 7.930 7.454 ( -0.607 -20.234 0.000) 20.243 9.875 ( -5.985 -1.695 -0.000) 6.220 10.271 ( 1.275 6.942 -0.000) 7.058 10.775 ( -1.613 11.371 -0.000) 11.485 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.456 ( 5.550 -7.776 0.000) 9.553 1.473 ( 6.069 -3.966 0.000) 7.250 1.535 ( 2.868 -5.973 0.000) 6.626 1.588 ( 3.659 -4.002 0.000) 5.422 1.944 ( 0.164 0.704 -0.000) 0.723 1.945 ( -0.775 -2.845 0.000) 2.949 2.645 ( -2.302 -2.147 -0.000) 3.148 3.062 ( -6.418 4.105 -0.000) 7.619 3.088 ( -1.983 -1.397 -0.000) 2.426 3.499 ( 6.305 4.163 0.000) 7.555 3.801 ( -4.716 -12.324 0.000) 13.195 4.271 ( 14.294 6.632 0.000) 15.757 4.408 ( 18.378 -18.541 0.000) 26.106 4.864 ( -6.204 -15.156 0.000) 16.376 5.972 ( -8.891 8.650 -0.000) 12.404 6.020 ( 8.233 3.449 0.000) 8.927 6.221 ( -3.162 6.599 -0.000) 7.318 7.090 ( 6.519 -19.201 0.000) 20.278 9.720 ( -6.626 1.033 -0.000) 6.706 10.419 ( 0.067 4.738 -0.000) 4.738 10.935 ( -7.060 12.069 -0.000) 13.982 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 -11.393 -8.592) 14.270 0.831 ( 0.000 -15.011 -11.665) 19.011 1.293 ( 0.000 -2.090 -9.927) 10.145 1.427 ( -0.000 -1.654 4.679) 4.963 1.537 ( 0.000 -7.519 -6.577) 9.989 2.009 ( -0.000 1.076 5.363) 5.470 2.823 ( -0.000 -2.374 -0.790) 2.502 2.839 ( 0.000 1.439 -0.395) 1.492 3.096 ( -0.000 -2.894 10.405) 10.800 3.627 ( 0.000 -1.701 -0.974) 1.960 3.643 ( 0.000 3.684 -0.495) 3.718 3.692 ( -0.000 -1.794 3.500) 3.933 3.757 ( -0.000 -0.113 0.655) 0.665 4.211 ( -0.000 -19.610 -1.186) 19.646 6.019 ( 0.000 3.459 0.264) 3.469 6.240 ( -0.000 -15.734 4.188) 16.282 6.329 ( 0.000 3.590 -2.016) 4.118 6.590 ( 0.000 3.560 -2.528) 4.367 9.948 ( 0.000 0.075 -0.030) 0.081 10.082 ( -0.000 -11.116 2.250) 11.342 11.952 ( 0.000 19.954 -2.145) 20.069 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.463 ( -0.000 -8.371 0.000) 8.371 1.506 ( -0.000 -7.476 0.000) 7.476 1.544 ( -0.000 -3.007 0.000) 3.007 1.579 ( -0.000 -4.114 0.000) 4.114 1.903 ( 0.000 3.117 -0.000) 3.117 2.094 ( -0.000 -5.111 0.000) 5.111 2.778 ( -0.000 -2.907 0.000) 2.907 2.943 ( 0.000 0.073 -0.000) 0.073 3.241 ( 0.000 6.217 -0.000) 6.217 3.767 ( -0.000 -0.319 0.000) 0.319 3.839 ( -0.000 -2.936 0.000) 2.936 3.966 ( -0.000 -7.729 0.000) 7.729 4.299 ( -0.000 -18.940 0.000) 18.940 5.281 ( -0.000 -10.307 0.000) 10.307 5.609 ( 0.000 7.550 -0.000) 7.550 6.060 ( 0.000 4.041 -0.000) 4.041 6.116 ( 0.000 8.071 -0.000) 8.071 7.464 ( -0.000 -21.038 0.000) 21.038 9.941 ( 0.000 0.057 -0.000) 0.057 10.251 ( 0.000 4.533 -0.000) 4.533 10.791 ( 0.000 12.697 -0.000) 12.697 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.360 ( 3.934 -10.143 0.000) 10.880 1.361 ( 4.478 -5.611 0.000) 7.179 1.496 ( 1.459 -3.996 0.000) 4.254 1.521 ( 2.761 -4.973 0.000) 5.688 1.941 ( 0.187 0.558 -0.000) 0.589 1.959 ( -0.572 -6.028 0.000) 6.055 2.692 ( -1.975 -3.018 0.000) 3.607 3.014 ( 6.980 -2.015 0.000) 7.265 3.228 ( -10.238 4.739 -0.000) 11.282 3.536 ( -8.722 -3.609 -0.000) 9.439 3.877 ( -2.815 -12.697 0.000) 13.005 3.967 ( 15.518 3.888 0.000) 15.997 4.068 ( 15.955 -16.547 0.000) 22.987 4.971 ( -4.031 -16.539 0.000) 17.023 5.851 ( 7.590 7.181 0.000) 10.448 6.112 ( -5.068 6.628 -0.000) 8.344 6.266 ( -1.418 8.141 -0.000) 8.264 7.023 ( 1.164 -22.627 0.000) 22.657 9.859 ( -6.914 -0.191 -0.000) 6.917 10.370 ( 4.145 2.353 0.000) 4.767 11.058 ( -4.957 17.345 -0.000) 18.039 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.295 ( 8.202 -8.202 0.000) 11.599 1.383 ( 5.244 -5.244 0.000) 7.416 1.449 ( 2.425 -2.425 0.000) 3.429 1.495 ( 5.662 -5.662 0.000) 8.008 1.890 ( 2.448 -2.448 0.000) 3.462 1.944 ( 0.752 -0.752 0.000) 1.063 2.633 ( -1.063 1.063 -0.000) 1.504 3.058 ( 2.406 -2.406 0.000) 3.403 3.155 ( -5.884 5.884 -0.000) 8.321 3.494 ( 9.459 -9.459 0.000) 13.377 3.618 ( -0.026 0.026 -0.000) 0.037 4.076 ( 14.654 -14.654 0.000) 20.724 4.326 ( 5.478 -5.478 0.000) 7.747 4.609 ( 6.697 -6.697 0.000) 9.471 6.046 ( 1.264 -1.264 0.000) 1.787 6.127 ( -6.886 6.886 -0.000) 9.738 6.341 ( -5.378 5.378 -0.000) 7.606 6.763 ( 12.984 -12.984 0.000) 18.362 9.768 ( -3.801 3.801 -0.000) 5.376 10.443 ( 2.327 -2.327 0.000) 3.291 11.194 ( -13.731 13.731 -0.000) 19.418 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.615 ( 0.000 -0.000 -10.777) 10.777 0.615 ( 0.000 -0.000 -10.777) 10.777 1.332 ( 0.000 -0.000 -27.282) 27.282 1.411 ( -0.000 0.000 4.851) 4.851 1.411 ( -0.000 0.000 4.851) 4.851 2.023 ( -0.000 0.000 5.743) 5.743 2.798 ( 0.000 -0.000 -0.812) 0.812 2.798 ( 0.000 -0.000 -0.812) 0.812 3.190 ( -0.000 0.000 15.846) 15.846 3.612 ( 0.000 -0.000 -1.021) 1.021 3.612 ( 0.000 -0.000 -1.021) 1.021 3.756 ( -0.000 0.000 0.709) 0.709 3.756 ( -0.000 0.000 0.709) 0.709 3.943 ( -0.000 0.000 0.062) 0.062 6.053 ( -0.000 0.000 0.220) 0.220 6.053 ( -0.000 0.000 0.220) 0.220 6.368 ( 0.000 -0.000 -1.029) 1.029 6.636 ( 0.000 -0.000 -4.743) 4.743 9.948 ( 0.000 -0.000 -0.048) 0.048 9.948 ( 0.000 -0.000 -0.048) 0.048 12.173 ( -0.000 0.000 1.296) 1.296 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.315 ( -0.000 -5.866 0.000) 5.866 1.318 ( -0.000 -11.425 0.000) 11.425 1.480 ( -0.000 -3.413 0.000) 3.413 1.492 ( -0.000 -5.479 0.000) 5.479 1.938 ( 0.000 0.333 -0.000) 0.333 1.965 ( -0.000 -7.302 0.000) 7.302 2.712 ( -0.000 -3.004 0.000) 3.004 2.932 ( -0.000 -1.419 0.000) 1.419 3.381 ( 0.000 7.621 -0.000) 7.621 3.726 ( -0.000 -11.918 0.000) 11.918 3.760 ( -0.000 -0.373 0.000) 0.373 3.811 ( -0.000 -7.308 0.000) 7.308 3.911 ( -0.000 -16.458 0.000) 16.458 5.012 ( -0.000 -16.627 0.000) 16.627 5.769 ( 0.000 8.229 -0.000) 8.229 6.163 ( 0.000 5.789 -0.000) 5.789 6.279 ( 0.000 8.548 -0.000) 8.548 7.015 ( -0.000 -23.568 0.000) 23.568 9.943 ( 0.000 0.125 -0.000) 0.125 10.312 ( 0.000 0.593 -0.000) 0.593 11.110 ( 0.000 19.571 -0.000) 19.571 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.147 ( 6.435 -11.043 0.000) 12.781 1.293 ( 3.481 -1.231 0.000) 3.692 1.377 ( 5.433 -10.467 0.000) 11.793 1.422 ( 0.717 -3.338 0.000) 3.414 1.858 ( 0.786 -3.328 0.000) 3.419 1.921 ( 1.263 -2.630 0.000) 2.917 2.676 ( -2.557 2.135 -0.000) 3.331 2.964 ( 6.387 -2.910 0.000) 7.019 3.318 ( -11.148 4.725 -0.000) 12.108 3.346 ( 3.124 -16.810 0.000) 17.097 3.660 ( -2.375 -5.041 0.000) 5.572 3.844 ( 8.913 -8.042 0.000) 12.005 4.042 ( 18.678 3.168 0.000) 18.945 4.613 ( -2.649 -19.455 0.000) 19.634 5.975 ( 4.856 5.139 -0.000) 7.071 6.234 ( -3.785 5.491 -0.000) 6.669 6.418 ( -2.130 6.347 -0.000) 6.695 6.606 ( 3.255 -18.248 0.000) 18.536 9.865 ( -5.787 0.862 -0.000) 5.851 10.344 ( 6.876 -5.124 0.000) 8.575 11.437 ( -9.883 20.410 -0.000) 22.677 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.075 ( -0.000 -12.817 0.000) 12.817 1.257 ( 0.000 0.145 -0.000) 0.145 1.319 ( -0.000 -13.338 0.000) 13.338 1.415 ( -0.000 -3.070 0.000) 3.070 1.852 ( -0.000 -3.089 0.000) 3.089 1.907 ( -0.000 -3.713 0.000) 3.713 2.704 ( 0.000 3.327 -0.000) 3.327 2.888 ( -0.000 -2.872 0.000) 2.872 3.329 ( -0.000 -22.756 0.000) 22.756 3.525 ( 0.000 6.846 -0.000) 6.846 3.696 ( -0.000 -4.306 0.000) 4.306 3.741 ( -0.000 -5.149 0.000) 5.149 3.754 ( -0.000 -0.311 0.000) 0.311 4.643 ( -0.000 -20.640 0.000) 20.640 5.916 ( 0.000 6.487 -0.000) 6.487 6.271 ( 0.000 4.984 -0.000) 4.984 6.433 ( 0.000 3.978 -0.000) 3.978 6.587 ( -0.000 -16.476 0.000) 16.476 9.945 ( 0.000 0.143 -0.000) 0.143 10.248 ( -0.000 -7.179 0.000) 7.179 11.540 ( 0.000 23.411 -0.000) 23.411 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.949 ( 8.659 -8.659 0.000) 12.246 1.125 ( 13.106 -13.106 0.000) 18.535 1.296 ( -0.764 0.764 -0.000) 1.081 1.374 ( 1.347 -1.347 0.000) 1.905 1.836 ( -0.460 0.460 -0.000) 0.650 1.851 ( 3.785 -3.785 0.000) 5.353 2.772 ( -6.413 6.413 -0.000) 9.070 2.899 ( 4.181 -4.181 0.000) 5.913 3.038 ( 10.854 -10.854 0.000) 15.350 3.438 ( -8.581 8.581 -0.000) 12.135 3.626 ( -0.042 0.042 -0.000) 0.059 3.718 ( 4.870 -4.870 0.000) 6.887 4.022 ( 9.523 -9.523 0.000) 13.468 4.279 ( 9.810 -9.810 0.000) 13.874 6.036 ( -0.453 0.453 -0.000) 0.641 6.279 ( 10.121 -10.121 0.000) 14.314 6.319 ( -3.058 3.058 -0.000) 4.324 6.569 ( -5.049 5.049 -0.000) 7.141 9.897 ( -2.531 2.531 -0.000) 3.579 10.191 ( 9.180 -9.180 0.000) 12.982 11.805 ( -15.304 15.304 -0.000) 21.644 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.844 ( -0.000 -9.656 0.000) 9.656 0.980 ( -0.000 -19.054 0.000) 19.054 1.302 ( 0.000 3.485 -0.000) 3.485 1.366 ( -0.000 -1.852 0.000) 1.852 1.807 ( -0.000 -5.489 0.000) 5.489 1.846 ( 0.000 1.555 -0.000) 1.555 2.832 ( -0.000 -2.347 0.000) 2.347 2.850 ( 0.000 10.282 -0.000) 10.282 2.951 ( -0.000 -14.208 0.000) 14.208 3.639 ( -0.000 -1.653 0.000) 1.653 3.648 ( 0.000 5.834 -0.000) 5.834 3.658 ( -0.000 -3.218 0.000) 3.218 3.749 ( -0.000 -0.171 0.000) 0.171 4.225 ( -0.000 -20.864 0.000) 20.864 6.016 ( 0.000 3.508 -0.000) 3.508 6.196 ( -0.000 -13.765 0.000) 13.765 6.349 ( 0.000 2.823 -0.000) 2.823 6.624 ( 0.000 6.217 -0.000) 6.217 9.948 ( 0.000 0.095 -0.000) 0.095 10.063 ( -0.000 -9.868 0.000) 9.868 11.967 ( 0.000 17.930 -0.000) 17.930 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 -0.000 -0.000) 0.000 0.741 ( 0.000 -0.000 -0.000) 0.000 1.347 ( 0.000 -0.000 -0.000) 0.000 1.347 ( 0.000 -0.000 -0.000) 0.000 1.742 ( -0.000 0.000 0.000) 0.000 1.870 ( 0.000 -0.000 -0.000) 0.000 2.808 ( 0.000 -0.000 -0.000) 0.000 2.808 ( 0.000 -0.000 -0.000) 0.000 2.989 ( 0.000 -0.000 -0.000) 0.000 3.624 ( -0.000 0.000 0.000) 0.000 3.624 ( -0.000 0.000 0.000) 0.000 3.747 ( 0.000 -0.000 -0.000) 0.000 3.747 ( 0.000 -0.000 -0.000) 0.000 3.943 ( 0.000 -0.000 -0.000) 0.000 6.051 ( 0.000 -0.000 -0.000) 0.000 6.051 ( 0.000 -0.000 -0.000) 0.000 6.378 ( 0.000 -0.000 -0.000) 0.000 6.692 ( 0.000 -0.000 -0.000) 0.000 9.949 ( 0.000 -0.000 -0.000) 0.000 9.949 ( 0.000 -0.000 -0.000) 0.000 12.158 ( 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 10.0 505.407 505.407 365.457 0.000 -0.000 0.000 3/15246 20.0 78.033 78.033 42.408 0.000 -0.000 0.000 3/15246 30.0 28.475 28.475 16.100 0.000 -0.000 0.000 3/15246 40.0 15.496 15.496 9.017 0.000 -0.000 0.000 3/15246 50.0 10.407 10.407 6.094 0.000 -0.000 0.000 3/15246 60.0 7.847 7.847 4.568 0.000 -0.000 0.000 3/15246 70.0 6.333 6.333 3.647 0.000 -0.000 0.000 3/15246 80.0 5.339 5.339 3.035 0.000 -0.000 0.000 3/15246 90.0 4.637 4.637 2.602 0.000 -0.000 0.000 3/15246 100.0 4.114 4.114 2.279 0.000 -0.000 0.000 3/15246 110.0 3.707 3.707 2.030 0.000 -0.000 0.000 3/15246 120.0 3.381 3.381 1.832 0.000 -0.000 0.000 3/15246 130.0 3.113 3.113 1.670 0.000 -0.000 0.000 3/15246 140.0 2.888 2.888 1.536 0.000 -0.000 0.000 3/15246 150.0 2.695 2.695 1.423 0.000 -0.000 0.000 3/15246 160.0 2.528 2.528 1.325 0.000 -0.000 0.000 3/15246 170.0 2.381 2.381 1.241 0.000 -0.000 0.000 3/15246 180.0 2.252 2.252 1.167 0.000 -0.000 0.000 3/15246 190.0 2.136 2.136 1.102 0.000 -0.000 0.000 3/15246 200.0 2.032 2.032 1.044 0.000 -0.000 0.000 3/15246 210.0 1.938 1.938 0.991 0.000 -0.000 0.000 3/15246 220.0 1.852 1.852 0.944 0.000 -0.000 0.000 3/15246 230.0 1.774 1.774 0.902 0.000 -0.000 0.000 3/15246 240.0 1.702 1.702 0.863 0.000 -0.000 0.000 3/15246 250.0 1.635 1.635 0.827 0.000 -0.000 0.000 3/15246 260.0 1.574 1.574 0.794 0.000 -0.000 0.000 3/15246 270.0 1.517 1.517 0.764 0.000 -0.000 0.000 3/15246 280.0 1.465 1.465 0.736 0.000 -0.000 0.000 3/15246 290.0 1.415 1.415 0.710 0.000 -0.000 0.000 3/15246 300.0 1.369 1.369 0.686 0.000 -0.000 0.000 3/15246 310.0 1.326 1.326 0.663 0.000 -0.000 0.000 3/15246 320.0 1.286 1.286 0.642 0.000 -0.000 0.000 3/15246 330.0 1.248 1.248 0.622 0.000 -0.000 0.000 3/15246 340.0 1.212 1.212 0.604 0.000 -0.000 0.000 3/15246 350.0 1.178 1.178 0.586 0.000 -0.000 0.000 3/15246 360.0 1.146 1.146 0.570 0.000 -0.000 0.000 3/15246 370.0 1.115 1.115 0.554 0.000 -0.000 0.000 3/15246 380.0 1.086 1.086 0.539 0.000 -0.000 0.000 3/15246 390.0 1.059 1.059 0.525 0.000 -0.000 0.000 3/15246 400.0 1.033 1.033 0.512 0.000 -0.000 0.000 3/15246 410.0 1.008 1.008 0.499 0.000 -0.000 0.000 3/15246 420.0 0.985 0.985 0.487 0.000 -0.000 0.000 3/15246 430.0 0.962 0.962 0.476 0.000 -0.000 0.000 3/15246 440.0 0.941 0.941 0.465 0.000 -0.000 0.000 3/15246 450.0 0.920 0.920 0.455 0.000 -0.000 0.000 3/15246 460.0 0.900 0.900 0.445 0.000 -0.000 0.000 3/15246 470.0 0.881 0.881 0.435 0.000 -0.000 0.000 3/15246 480.0 0.863 0.863 0.426 0.000 -0.000 0.000 3/15246 490.0 0.846 0.846 0.417 0.000 -0.000 0.000 3/15246 500.0 0.829 0.829 0.409 0.000 -0.000 0.000 3/15246 510.0 0.813 0.813 0.401 0.000 -0.000 0.000 3/15246 520.0 0.798 0.798 0.393 0.000 -0.000 0.000 3/15246 530.0 0.783 0.783 0.386 0.000 -0.000 0.000 3/15246 540.0 0.768 0.768 0.378 0.000 -0.000 0.000 3/15246 550.0 0.755 0.755 0.371 0.000 -0.000 0.000 3/15246 560.0 0.741 0.741 0.365 0.000 -0.000 0.000 3/15246 570.0 0.728 0.728 0.358 0.000 -0.000 0.000 3/15246 580.0 0.716 0.716 0.352 0.000 -0.000 0.000 3/15246 590.0 0.704 0.704 0.346 0.000 -0.000 0.000 3/15246 600.0 0.692 0.692 0.340 0.000 -0.000 0.000 3/15246 610.0 0.681 0.681 0.335 0.000 -0.000 0.000 3/15246 620.0 0.670 0.670 0.329 0.000 -0.000 0.000 3/15246 630.0 0.660 0.660 0.324 0.000 -0.000 0.000 3/15246 640.0 0.649 0.649 0.319 0.000 -0.000 0.000 3/15246 650.0 0.639 0.639 0.314 0.000 -0.000 0.000 3/15246 660.0 0.630 0.630 0.309 0.000 -0.000 0.000 3/15246 670.0 0.620 0.620 0.305 0.000 -0.000 0.000 3/15246 680.0 0.611 0.611 0.300 0.000 -0.000 0.000 3/15246 690.0 0.603 0.603 0.296 0.000 -0.000 0.000 3/15246 700.0 0.594 0.594 0.292 0.000 -0.000 0.000 3/15246 710.0 0.586 0.586 0.287 0.000 -0.000 0.000 3/15246 720.0 0.578 0.578 0.283 0.000 -0.000 0.000 3/15246 730.0 0.570 0.570 0.280 0.000 -0.000 0.000 3/15246 740.0 0.562 0.562 0.276 0.000 -0.000 0.000 3/15246 750.0 0.555 0.555 0.272 0.000 -0.000 0.000 3/15246 760.0 0.547 0.547 0.269 0.000 -0.000 0.000 3/15246 770.0 0.540 0.540 0.265 0.000 -0.000 0.000 3/15246 780.0 0.533 0.533 0.262 0.000 -0.000 0.000 3/15246 790.0 0.527 0.527 0.258 0.000 -0.000 0.000 3/15246 800.0 0.520 0.520 0.255 0.000 -0.000 0.000 3/15246 810.0 0.514 0.514 0.252 0.000 -0.000 0.000 3/15246 820.0 0.508 0.508 0.249 0.000 -0.000 0.000 3/15246 830.0 0.502 0.502 0.246 0.000 -0.000 0.000 3/15246 840.0 0.496 0.496 0.243 0.000 -0.000 0.000 3/15246 850.0 0.490 0.490 0.240 0.000 -0.000 0.000 3/15246 860.0 0.484 0.484 0.237 0.000 -0.000 0.000 3/15246 870.0 0.479 0.479 0.235 0.000 -0.000 0.000 3/15246 880.0 0.473 0.473 0.232 0.000 -0.000 0.000 3/15246 890.0 0.468 0.468 0.229 0.000 -0.000 0.000 3/15246 900.0 0.463 0.463 0.227 0.000 -0.000 0.000 3/15246 910.0 0.458 0.458 0.224 0.000 -0.000 0.000 3/15246 920.0 0.453 0.453 0.222 0.000 -0.000 0.000 3/15246 930.0 0.448 0.448 0.219 0.000 -0.000 0.000 3/15246 940.0 0.443 0.443 0.217 0.000 -0.000 0.000 3/15246 950.0 0.438 0.438 0.215 0.000 -0.000 0.000 3/15246 960.0 0.434 0.434 0.212 0.000 -0.000 0.000 3/15246 970.0 0.429 0.429 0.210 0.000 -0.000 0.000 3/15246 980.0 0.425 0.425 0.208 0.000 -0.000 0.000 3/15246 990.0 0.421 0.421 0.206 0.000 -0.000 0.000 3/15246 1000.0 0.417 0.417 0.204 0.000 -0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|