----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:34:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.203278635000000 2.203278635000000 7.435303710000000 b 2.203278635000000 -2.203278635000000 7.435303710000000 c 2.203278635000000 2.203278635000000 -7.435303710000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 As 0.63655721424750 0.63655721424750 0.00000000000000 74.922 3 As 0.36344278575250 0.36344278575250 0.00000000000000 74.922 *4 Yb 0.83135211303878 0.83135211303878 0.00000000000000 173.054 5 Yb 0.16864788696122 0.16864788696122 0.00000000000000 173.054 *6 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 7 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.406557270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.406557270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.870607420000001 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 As 0.50000000000000 0.50000000000000 0.13655721424750 74.922 > 2 4 As 0.00000000000000 0.00000000000000 0.36344278575250 74.922 > 3 5 As 0.00000000000000 0.00000000000000 0.63655721424750 74.922 > 2 6 As 0.50000000000000 0.50000000000000 0.86344278575250 74.922 > 3 *7 Yb 0.50000000000000 0.50000000000000 0.33135211303878 173.054 > 4 8 Yb 0.00000000000000 0.00000000000000 0.16864788696122 173.054 > 5 *9 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 6 10 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 7 11 Yb 0.00000000000000 0.00000000000000 0.83135211303878 173.054 > 4 12 Yb 0.50000000000000 0.50000000000000 0.66864788696122 173.054 > 5 13 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 6 14 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.219671810000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.219671810000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.870607420000001 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 As 0.16666666666667 0.16666666666667 0.13655721424750 74.922 > 2 20 As 0.50000000000000 0.16666666666667 0.13655721424750 74.922 > 2 21 As 0.83333333333333 0.16666666666667 0.13655721424750 74.922 > 2 22 As 0.16666666666667 0.50000000000000 0.13655721424750 74.922 > 2 23 As 0.50000000000000 0.50000000000000 0.13655721424750 74.922 > 2 24 As 0.83333333333333 0.50000000000000 0.13655721424750 74.922 > 2 25 As 0.16666666666667 0.83333333333333 0.13655721424750 74.922 > 2 26 As 0.50000000000000 0.83333333333333 0.13655721424750 74.922 > 2 27 As 0.83333333333333 0.83333333333333 0.13655721424750 74.922 > 2 28 As 0.00000000000000 0.00000000000000 0.36344278575250 74.922 > 3 29 As 0.33333333333333 0.00000000000000 0.36344278575250 74.922 > 3 30 As 0.66666666666667 0.00000000000000 0.36344278575250 74.922 > 3 31 As 0.00000000000000 0.33333333333333 0.36344278575250 74.922 > 3 32 As 0.33333333333333 0.33333333333333 0.36344278575250 74.922 > 3 33 As 0.66666666666667 0.33333333333333 0.36344278575250 74.922 > 3 34 As 0.00000000000000 0.66666666666667 0.36344278575250 74.922 > 3 35 As 0.33333333333333 0.66666666666667 0.36344278575250 74.922 > 3 36 As 0.66666666666667 0.66666666666667 0.36344278575250 74.922 > 3 37 As 0.00000000000000 0.00000000000000 0.63655721424750 74.922 > 2 38 As 0.33333333333333 0.00000000000000 0.63655721424750 74.922 > 2 39 As 0.66666666666667 0.00000000000000 0.63655721424750 74.922 > 2 40 As 0.00000000000000 0.33333333333333 0.63655721424750 74.922 > 2 41 As 0.33333333333333 0.33333333333333 0.63655721424750 74.922 > 2 42 As 0.66666666666667 0.33333333333333 0.63655721424750 74.922 > 2 43 As 0.00000000000000 0.66666666666667 0.63655721424750 74.922 > 2 44 As 0.33333333333333 0.66666666666667 0.63655721424750 74.922 > 2 45 As 0.66666666666667 0.66666666666667 0.63655721424750 74.922 > 2 46 As 0.16666666666667 0.16666666666667 0.86344278575250 74.922 > 3 47 As 0.50000000000000 0.16666666666667 0.86344278575250 74.922 > 3 48 As 0.83333333333333 0.16666666666667 0.86344278575250 74.922 > 3 49 As 0.16666666666667 0.50000000000000 0.86344278575250 74.922 > 3 50 As 0.50000000000000 0.50000000000000 0.86344278575250 74.922 > 3 51 As 0.83333333333333 0.50000000000000 0.86344278575250 74.922 > 3 52 As 0.16666666666667 0.83333333333333 0.86344278575250 74.922 > 3 53 As 0.50000000000000 0.83333333333333 0.86344278575250 74.922 > 3 54 As 0.83333333333333 0.83333333333333 0.86344278575250 74.922 > 3 *55 Yb 0.16666666666667 0.16666666666667 0.33135211303878 173.054 > 4 56 Yb 0.50000000000000 0.16666666666667 0.33135211303878 173.054 > 4 57 Yb 0.83333333333333 0.16666666666667 0.33135211303878 173.054 > 4 58 Yb 0.16666666666667 0.50000000000000 0.33135211303878 173.054 > 4 59 Yb 0.50000000000000 0.50000000000000 0.33135211303878 173.054 > 4 60 Yb 0.83333333333333 0.50000000000000 0.33135211303878 173.054 > 4 61 Yb 0.16666666666667 0.83333333333333 0.33135211303878 173.054 > 4 62 Yb 0.50000000000000 0.83333333333333 0.33135211303878 173.054 > 4 63 Yb 0.83333333333333 0.83333333333333 0.33135211303878 173.054 > 4 64 Yb 0.00000000000000 0.00000000000000 0.16864788696122 173.054 > 5 65 Yb 0.33333333333333 0.00000000000000 0.16864788696122 173.054 > 5 66 Yb 0.66666666666667 0.00000000000000 0.16864788696122 173.054 > 5 67 Yb 0.00000000000000 0.33333333333333 0.16864788696122 173.054 > 5 68 Yb 0.33333333333333 0.33333333333333 0.16864788696122 173.054 > 5 69 Yb 0.66666666666667 0.33333333333333 0.16864788696122 173.054 > 5 70 Yb 0.00000000000000 0.66666666666667 0.16864788696122 173.054 > 5 71 Yb 0.33333333333333 0.66666666666667 0.16864788696122 173.054 > 5 72 Yb 0.66666666666667 0.66666666666667 0.16864788696122 173.054 > 5 *73 Yb 0.00000000000000 0.16666666666667 0.00000000000000 173.054 > 6 74 Yb 0.33333333333333 0.16666666666667 0.00000000000000 173.054 > 6 75 Yb 0.66666666666667 0.16666666666667 0.00000000000000 173.054 > 6 76 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 6 77 Yb 0.33333333333333 0.50000000000000 0.00000000000000 173.054 > 6 78 Yb 0.66666666666667 0.50000000000000 0.00000000000000 173.054 > 6 79 Yb 0.00000000000000 0.83333333333333 0.00000000000000 173.054 > 6 80 Yb 0.33333333333333 0.83333333333333 0.00000000000000 173.054 > 6 81 Yb 0.66666666666667 0.83333333333333 0.00000000000000 173.054 > 6 82 Yb 0.16666666666667 0.00000000000000 0.00000000000000 173.054 > 7 83 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 7 84 Yb 0.83333333333333 0.00000000000000 0.00000000000000 173.054 > 7 85 Yb 0.16666666666667 0.33333333333333 0.00000000000000 173.054 > 7 86 Yb 0.50000000000000 0.33333333333333 0.00000000000000 173.054 > 7 87 Yb 0.83333333333333 0.33333333333333 0.00000000000000 173.054 > 7 88 Yb 0.16666666666667 0.66666666666667 0.00000000000000 173.054 > 7 89 Yb 0.50000000000000 0.66666666666667 0.00000000000000 173.054 > 7 90 Yb 0.83333333333333 0.66666666666667 0.00000000000000 173.054 > 7 91 Yb 0.00000000000000 0.00000000000000 0.83135211303878 173.054 > 4 92 Yb 0.33333333333333 0.00000000000000 0.83135211303878 173.054 > 4 93 Yb 0.66666666666667 0.00000000000000 0.83135211303878 173.054 > 4 94 Yb 0.00000000000000 0.33333333333333 0.83135211303878 173.054 > 4 95 Yb 0.33333333333333 0.33333333333333 0.83135211303878 173.054 > 4 96 Yb 0.66666666666667 0.33333333333333 0.83135211303878 173.054 > 4 97 Yb 0.00000000000000 0.66666666666667 0.83135211303878 173.054 > 4 98 Yb 0.33333333333333 0.66666666666667 0.83135211303878 173.054 > 4 99 Yb 0.66666666666667 0.66666666666667 0.83135211303878 173.054 > 4 100 Yb 0.16666666666667 0.16666666666667 0.66864788696122 173.054 > 5 101 Yb 0.50000000000000 0.16666666666667 0.66864788696122 173.054 > 5 102 Yb 0.83333333333333 0.16666666666667 0.66864788696122 173.054 > 5 103 Yb 0.16666666666667 0.50000000000000 0.66864788696122 173.054 > 5 104 Yb 0.50000000000000 0.50000000000000 0.66864788696122 173.054 > 5 105 Yb 0.83333333333333 0.50000000000000 0.66864788696122 173.054 > 5 106 Yb 0.16666666666667 0.83333333333333 0.66864788696122 173.054 > 5 107 Yb 0.50000000000000 0.83333333333333 0.66864788696122 173.054 > 5 108 Yb 0.83333333333333 0.83333333333333 0.66864788696122 173.054 > 5 109 Yb 0.16666666666667 0.00000000000000 0.50000000000000 173.054 > 6 110 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 6 111 Yb 0.83333333333333 0.00000000000000 0.50000000000000 173.054 > 6 112 Yb 0.16666666666667 0.33333333333333 0.50000000000000 173.054 > 6 113 Yb 0.50000000000000 0.33333333333333 0.50000000000000 173.054 > 6 114 Yb 0.83333333333333 0.33333333333333 0.50000000000000 173.054 > 6 115 Yb 0.16666666666667 0.66666666666667 0.50000000000000 173.054 > 6 116 Yb 0.50000000000000 0.66666666666667 0.50000000000000 173.054 > 6 117 Yb 0.83333333333333 0.66666666666667 0.50000000000000 173.054 > 6 118 Yb 0.00000000000000 0.16666666666667 0.50000000000000 173.054 > 7 119 Yb 0.33333333333333 0.16666666666667 0.50000000000000 173.054 > 7 120 Yb 0.66666666666667 0.16666666666667 0.50000000000000 173.054 > 7 121 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 7 122 Yb 0.33333333333333 0.50000000000000 0.50000000000000 173.054 > 7 123 Yb 0.66666666666667 0.50000000000000 0.50000000000000 173.054 > 7 124 Yb 0.00000000000000 0.83333333333333 0.50000000000000 173.054 > 7 125 Yb 0.33333333333333 0.83333333333333 0.50000000000000 173.054 > 7 126 Yb 0.66666666666667 0.83333333333333 0.50000000000000 173.054 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.8049210 0.0000000 0.0000000 0.0000000 13.8049210 0.0000000 0.0000000 0.0000000 8.0689331 -------------------------- Born effective charges -------------------------- 1 O -3.3990488 0.0000000 0.0000000 0.0000000 -3.3990488 0.0000000 0.0000000 0.0000000 -2.8628346 2 As -4.2296812 0.0000000 0.0000000 0.0000000 -4.2296812 0.0000000 0.0000000 0.0000000 -3.0776682 3 As -4.2296812 0.0000000 0.0000000 0.0000000 -4.2296812 0.0000000 0.0000000 0.0000000 -3.0776682 4 Yb 3.0222374 0.0000000 0.0000000 0.0000000 3.0222374 0.0000000 0.0000000 0.0000000 2.3869849 5 Yb 3.0222374 0.0000000 0.0000000 0.0000000 3.0222374 0.0000000 0.0000000 0.0000000 2.3869849 6 Yb 3.4601041 0.0000000 0.0000000 0.0000000 2.3538323 0.0000000 0.0000000 0.0000000 2.1221007 7 Yb 2.3538323 0.0000000 0.0000000 0.0000000 3.4601041 0.0000000 0.0000000 0.0000000 2.1221007 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.268 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.275 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:34:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:34:39]------------------------- 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 -2.203278635000000 2.203278635000000 7.435303710000000 b 2.203278635000000 -2.203278635000000 7.435303710000000 c 2.203278635000000 2.203278635000000 -7.435303710000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 As 0.63655721424750 0.63655721424750 0.00000000000000 74.922 3 As 0.36344278575250 0.36344278575250 0.00000000000000 74.922 4 Yb 0.83135211303878 0.83135211303878 0.00000000000000 173.054 5 Yb 0.16864788696122 0.16864788696122 0.00000000000000 173.054 6 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 7 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.219671810000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.219671810000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.870607420000001 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 As 0.16666666666667 0.16666666666667 0.13655721424750 74.922 > 19 20 As 0.50000000000000 0.16666666666667 0.13655721424750 74.922 > 19 21 As 0.83333333333333 0.16666666666667 0.13655721424750 74.922 > 19 22 As 0.16666666666667 0.50000000000000 0.13655721424750 74.922 > 19 23 As 0.50000000000000 0.50000000000000 0.13655721424750 74.922 > 19 24 As 0.83333333333333 0.50000000000000 0.13655721424750 74.922 > 19 25 As 0.16666666666667 0.83333333333333 0.13655721424750 74.922 > 19 26 As 0.50000000000000 0.83333333333333 0.13655721424750 74.922 > 19 27 As 0.83333333333333 0.83333333333333 0.13655721424750 74.922 > 19 28 As 0.00000000000000 0.00000000000000 0.36344278575250 74.922 > 28 29 As 0.33333333333333 0.00000000000000 0.36344278575250 74.922 > 28 30 As 0.66666666666667 0.00000000000000 0.36344278575250 74.922 > 28 31 As 0.00000000000000 0.33333333333333 0.36344278575250 74.922 > 28 32 As 0.33333333333333 0.33333333333333 0.36344278575250 74.922 > 28 33 As 0.66666666666667 0.33333333333333 0.36344278575250 74.922 > 28 34 As 0.00000000000000 0.66666666666667 0.36344278575250 74.922 > 28 35 As 0.33333333333333 0.66666666666667 0.36344278575250 74.922 > 28 36 As 0.66666666666667 0.66666666666667 0.36344278575250 74.922 > 28 37 As 0.00000000000000 0.00000000000000 0.63655721424750 74.922 > 19 38 As 0.33333333333333 0.00000000000000 0.63655721424750 74.922 > 19 39 As 0.66666666666667 0.00000000000000 0.63655721424750 74.922 > 19 40 As 0.00000000000000 0.33333333333333 0.63655721424750 74.922 > 19 41 As 0.33333333333333 0.33333333333333 0.63655721424750 74.922 > 19 42 As 0.66666666666667 0.33333333333333 0.63655721424750 74.922 > 19 43 As 0.00000000000000 0.66666666666667 0.63655721424750 74.922 > 19 44 As 0.33333333333333 0.66666666666667 0.63655721424750 74.922 > 19 45 As 0.66666666666667 0.66666666666667 0.63655721424750 74.922 > 19 46 As 0.16666666666667 0.16666666666667 0.86344278575250 74.922 > 28 47 As 0.50000000000000 0.16666666666667 0.86344278575250 74.922 > 28 48 As 0.83333333333333 0.16666666666667 0.86344278575250 74.922 > 28 49 As 0.16666666666667 0.50000000000000 0.86344278575250 74.922 > 28 50 As 0.50000000000000 0.50000000000000 0.86344278575250 74.922 > 28 51 As 0.83333333333333 0.50000000000000 0.86344278575250 74.922 > 28 52 As 0.16666666666667 0.83333333333333 0.86344278575250 74.922 > 28 53 As 0.50000000000000 0.83333333333333 0.86344278575250 74.922 > 28 54 As 0.83333333333333 0.83333333333333 0.86344278575250 74.922 > 28 55 Yb 0.16666666666667 0.16666666666667 0.33135211303878 173.054 > 55 56 Yb 0.50000000000000 0.16666666666667 0.33135211303878 173.054 > 55 57 Yb 0.83333333333333 0.16666666666667 0.33135211303878 173.054 > 55 58 Yb 0.16666666666667 0.50000000000000 0.33135211303878 173.054 > 55 59 Yb 0.50000000000000 0.50000000000000 0.33135211303878 173.054 > 55 60 Yb 0.83333333333333 0.50000000000000 0.33135211303878 173.054 > 55 61 Yb 0.16666666666667 0.83333333333333 0.33135211303878 173.054 > 55 62 Yb 0.50000000000000 0.83333333333333 0.33135211303878 173.054 > 55 63 Yb 0.83333333333333 0.83333333333333 0.33135211303878 173.054 > 55 64 Yb 0.00000000000000 0.00000000000000 0.16864788696122 173.054 > 64 65 Yb 0.33333333333333 0.00000000000000 0.16864788696122 173.054 > 64 66 Yb 0.66666666666667 0.00000000000000 0.16864788696122 173.054 > 64 67 Yb 0.00000000000000 0.33333333333333 0.16864788696122 173.054 > 64 68 Yb 0.33333333333333 0.33333333333333 0.16864788696122 173.054 > 64 69 Yb 0.66666666666667 0.33333333333333 0.16864788696122 173.054 > 64 70 Yb 0.00000000000000 0.66666666666667 0.16864788696122 173.054 > 64 71 Yb 0.33333333333333 0.66666666666667 0.16864788696122 173.054 > 64 72 Yb 0.66666666666667 0.66666666666667 0.16864788696122 173.054 > 64 73 Yb 0.00000000000000 0.16666666666667 0.00000000000000 173.054 > 73 74 Yb 0.33333333333333 0.16666666666667 0.00000000000000 173.054 > 73 75 Yb 0.66666666666667 0.16666666666667 0.00000000000000 173.054 > 73 76 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 73 77 Yb 0.33333333333333 0.50000000000000 0.00000000000000 173.054 > 73 78 Yb 0.66666666666667 0.50000000000000 0.00000000000000 173.054 > 73 79 Yb 0.00000000000000 0.83333333333333 0.00000000000000 173.054 > 73 80 Yb 0.33333333333333 0.83333333333333 0.00000000000000 173.054 > 73 81 Yb 0.66666666666667 0.83333333333333 0.00000000000000 173.054 > 73 82 Yb 0.16666666666667 0.00000000000000 0.00000000000000 173.054 > 82 83 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 82 84 Yb 0.83333333333333 0.00000000000000 0.00000000000000 173.054 > 82 85 Yb 0.16666666666667 0.33333333333333 0.00000000000000 173.054 > 82 86 Yb 0.50000000000000 0.33333333333333 0.00000000000000 173.054 > 82 87 Yb 0.83333333333333 0.33333333333333 0.00000000000000 173.054 > 82 88 Yb 0.16666666666667 0.66666666666667 0.00000000000000 173.054 > 82 89 Yb 0.50000000000000 0.66666666666667 0.00000000000000 173.054 > 82 90 Yb 0.83333333333333 0.66666666666667 0.00000000000000 173.054 > 82 91 Yb 0.00000000000000 0.00000000000000 0.83135211303878 173.054 > 55 92 Yb 0.33333333333333 0.00000000000000 0.83135211303878 173.054 > 55 93 Yb 0.66666666666667 0.00000000000000 0.83135211303878 173.054 > 55 94 Yb 0.00000000000000 0.33333333333333 0.83135211303878 173.054 > 55 95 Yb 0.33333333333333 0.33333333333333 0.83135211303878 173.054 > 55 96 Yb 0.66666666666667 0.33333333333333 0.83135211303878 173.054 > 55 97 Yb 0.00000000000000 0.66666666666667 0.83135211303878 173.054 > 55 98 Yb 0.33333333333333 0.66666666666667 0.83135211303878 173.054 > 55 99 Yb 0.66666666666667 0.66666666666667 0.83135211303878 173.054 > 55 100 Yb 0.16666666666667 0.16666666666667 0.66864788696122 173.054 > 64 101 Yb 0.50000000000000 0.16666666666667 0.66864788696122 173.054 > 64 102 Yb 0.83333333333333 0.16666666666667 0.66864788696122 173.054 > 64 103 Yb 0.16666666666667 0.50000000000000 0.66864788696122 173.054 > 64 104 Yb 0.50000000000000 0.50000000000000 0.66864788696122 173.054 > 64 105 Yb 0.83333333333333 0.50000000000000 0.66864788696122 173.054 > 64 106 Yb 0.16666666666667 0.83333333333333 0.66864788696122 173.054 > 64 107 Yb 0.50000000000000 0.83333333333333 0.66864788696122 173.054 > 64 108 Yb 0.83333333333333 0.83333333333333 0.66864788696122 173.054 > 64 109 Yb 0.16666666666667 0.00000000000000 0.50000000000000 173.054 > 73 110 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 73 111 Yb 0.83333333333333 0.00000000000000 0.50000000000000 173.054 > 73 112 Yb 0.16666666666667 0.33333333333333 0.50000000000000 173.054 > 73 113 Yb 0.50000000000000 0.33333333333333 0.50000000000000 173.054 > 73 114 Yb 0.83333333333333 0.33333333333333 0.50000000000000 173.054 > 73 115 Yb 0.16666666666667 0.66666666666667 0.50000000000000 173.054 > 73 116 Yb 0.50000000000000 0.66666666666667 0.50000000000000 173.054 > 73 117 Yb 0.83333333333333 0.66666666666667 0.50000000000000 173.054 > 73 118 Yb 0.00000000000000 0.16666666666667 0.50000000000000 173.054 > 82 119 Yb 0.33333333333333 0.16666666666667 0.50000000000000 173.054 > 82 120 Yb 0.66666666666667 0.16666666666667 0.50000000000000 173.054 > 82 121 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 82 122 Yb 0.33333333333333 0.50000000000000 0.50000000000000 173.054 > 82 123 Yb 0.66666666666667 0.50000000000000 0.50000000000000 173.054 > 82 124 Yb 0.00000000000000 0.83333333333333 0.50000000000000 173.054 > 82 125 Yb 0.33333333333333 0.83333333333333 0.50000000000000 173.054 > 82 126 Yb 0.66666666666667 0.83333333333333 0.50000000000000 173.054 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.8049210 0.0000000 0.0000000 0.0000000 13.8049210 0.0000000 0.0000000 0.0000000 8.0689331 -------------------------- Born effective charges -------------------------- 1 O -3.3990488 0.0000000 0.0000000 0.0000000 -3.3990488 0.0000000 0.0000000 0.0000000 -2.8628346 2 As -4.2296812 0.0000000 0.0000000 0.0000000 -4.2296812 0.0000000 0.0000000 0.0000000 -3.0776682 3 As -4.2296812 0.0000000 0.0000000 0.0000000 -4.2296812 0.0000000 0.0000000 0.0000000 -3.0776682 4 Yb 3.0222374 0.0000000 0.0000000 0.0000000 3.0222374 0.0000000 0.0000000 0.0000000 2.3869849 5 Yb 3.0222374 0.0000000 0.0000000 0.0000000 3.0222374 0.0000000 0.0000000 0.0000000 2.3869849 6 Yb 3.4601041 0.0000000 0.0000000 0.0000000 2.3538323 0.0000000 0.0000000 0.0000000 2.1221007 7 Yb 2.3538323 0.0000000 0.0000000 0.0000000 3.4601041 0.0000000 0.0000000 0.0000000 2.1221007 ---------------------------------------------------------------------------- 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:34:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:34:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.203278635000000 2.203278635000000 7.435303710000000 b 2.203278635000000 -2.203278635000000 7.435303710000000 c 2.203278635000000 2.203278635000000 -7.435303710000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 As 0.63655721424750 0.63655721424750 0.00000000000000 74.922 3 As 0.36344278575250 0.36344278575250 0.00000000000000 74.922 4 Yb 0.83135211303878 0.83135211303878 0.00000000000000 173.054 5 Yb 0.16864788696122 0.16864788696122 0.00000000000000 173.054 6 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 7 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.219671810000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.219671810000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.870607420000001 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 As 0.16666666666667 0.16666666666667 0.13655721424750 74.922 > 19 20 As 0.50000000000000 0.16666666666667 0.13655721424750 74.922 > 19 21 As 0.83333333333333 0.16666666666667 0.13655721424750 74.922 > 19 22 As 0.16666666666667 0.50000000000000 0.13655721424750 74.922 > 19 23 As 0.50000000000000 0.50000000000000 0.13655721424750 74.922 > 19 24 As 0.83333333333333 0.50000000000000 0.13655721424750 74.922 > 19 25 As 0.16666666666667 0.83333333333333 0.13655721424750 74.922 > 19 26 As 0.50000000000000 0.83333333333333 0.13655721424750 74.922 > 19 27 As 0.83333333333333 0.83333333333333 0.13655721424750 74.922 > 19 28 As 0.00000000000000 0.00000000000000 0.36344278575250 74.922 > 28 29 As 0.33333333333333 0.00000000000000 0.36344278575250 74.922 > 28 30 As 0.66666666666667 0.00000000000000 0.36344278575250 74.922 > 28 31 As 0.00000000000000 0.33333333333333 0.36344278575250 74.922 > 28 32 As 0.33333333333333 0.33333333333333 0.36344278575250 74.922 > 28 33 As 0.66666666666667 0.33333333333333 0.36344278575250 74.922 > 28 34 As 0.00000000000000 0.66666666666667 0.36344278575250 74.922 > 28 35 As 0.33333333333333 0.66666666666667 0.36344278575250 74.922 > 28 36 As 0.66666666666667 0.66666666666667 0.36344278575250 74.922 > 28 37 As 0.00000000000000 0.00000000000000 0.63655721424750 74.922 > 19 38 As 0.33333333333333 0.00000000000000 0.63655721424750 74.922 > 19 39 As 0.66666666666667 0.00000000000000 0.63655721424750 74.922 > 19 40 As 0.00000000000000 0.33333333333333 0.63655721424750 74.922 > 19 41 As 0.33333333333333 0.33333333333333 0.63655721424750 74.922 > 19 42 As 0.66666666666667 0.33333333333333 0.63655721424750 74.922 > 19 43 As 0.00000000000000 0.66666666666667 0.63655721424750 74.922 > 19 44 As 0.33333333333333 0.66666666666667 0.63655721424750 74.922 > 19 45 As 0.66666666666667 0.66666666666667 0.63655721424750 74.922 > 19 46 As 0.16666666666667 0.16666666666667 0.86344278575250 74.922 > 28 47 As 0.50000000000000 0.16666666666667 0.86344278575250 74.922 > 28 48 As 0.83333333333333 0.16666666666667 0.86344278575250 74.922 > 28 49 As 0.16666666666667 0.50000000000000 0.86344278575250 74.922 > 28 50 As 0.50000000000000 0.50000000000000 0.86344278575250 74.922 > 28 51 As 0.83333333333333 0.50000000000000 0.86344278575250 74.922 > 28 52 As 0.16666666666667 0.83333333333333 0.86344278575250 74.922 > 28 53 As 0.50000000000000 0.83333333333333 0.86344278575250 74.922 > 28 54 As 0.83333333333333 0.83333333333333 0.86344278575250 74.922 > 28 55 Yb 0.16666666666667 0.16666666666667 0.33135211303878 173.054 > 55 56 Yb 0.50000000000000 0.16666666666667 0.33135211303878 173.054 > 55 57 Yb 0.83333333333333 0.16666666666667 0.33135211303878 173.054 > 55 58 Yb 0.16666666666667 0.50000000000000 0.33135211303878 173.054 > 55 59 Yb 0.50000000000000 0.50000000000000 0.33135211303878 173.054 > 55 60 Yb 0.83333333333333 0.50000000000000 0.33135211303878 173.054 > 55 61 Yb 0.16666666666667 0.83333333333333 0.33135211303878 173.054 > 55 62 Yb 0.50000000000000 0.83333333333333 0.33135211303878 173.054 > 55 63 Yb 0.83333333333333 0.83333333333333 0.33135211303878 173.054 > 55 64 Yb 0.00000000000000 0.00000000000000 0.16864788696122 173.054 > 64 65 Yb 0.33333333333333 0.00000000000000 0.16864788696122 173.054 > 64 66 Yb 0.66666666666667 0.00000000000000 0.16864788696122 173.054 > 64 67 Yb 0.00000000000000 0.33333333333333 0.16864788696122 173.054 > 64 68 Yb 0.33333333333333 0.33333333333333 0.16864788696122 173.054 > 64 69 Yb 0.66666666666667 0.33333333333333 0.16864788696122 173.054 > 64 70 Yb 0.00000000000000 0.66666666666667 0.16864788696122 173.054 > 64 71 Yb 0.33333333333333 0.66666666666667 0.16864788696122 173.054 > 64 72 Yb 0.66666666666667 0.66666666666667 0.16864788696122 173.054 > 64 73 Yb 0.00000000000000 0.16666666666667 0.00000000000000 173.054 > 73 74 Yb 0.33333333333333 0.16666666666667 0.00000000000000 173.054 > 73 75 Yb 0.66666666666667 0.16666666666667 0.00000000000000 173.054 > 73 76 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 73 77 Yb 0.33333333333333 0.50000000000000 0.00000000000000 173.054 > 73 78 Yb 0.66666666666667 0.50000000000000 0.00000000000000 173.054 > 73 79 Yb 0.00000000000000 0.83333333333333 0.00000000000000 173.054 > 73 80 Yb 0.33333333333333 0.83333333333333 0.00000000000000 173.054 > 73 81 Yb 0.66666666666667 0.83333333333333 0.00000000000000 173.054 > 73 82 Yb 0.16666666666667 0.00000000000000 0.00000000000000 173.054 > 82 83 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 82 84 Yb 0.83333333333333 0.00000000000000 0.00000000000000 173.054 > 82 85 Yb 0.16666666666667 0.33333333333333 0.00000000000000 173.054 > 82 86 Yb 0.50000000000000 0.33333333333333 0.00000000000000 173.054 > 82 87 Yb 0.83333333333333 0.33333333333333 0.00000000000000 173.054 > 82 88 Yb 0.16666666666667 0.66666666666667 0.00000000000000 173.054 > 82 89 Yb 0.50000000000000 0.66666666666667 0.00000000000000 173.054 > 82 90 Yb 0.83333333333333 0.66666666666667 0.00000000000000 173.054 > 82 91 Yb 0.00000000000000 0.00000000000000 0.83135211303878 173.054 > 55 92 Yb 0.33333333333333 0.00000000000000 0.83135211303878 173.054 > 55 93 Yb 0.66666666666667 0.00000000000000 0.83135211303878 173.054 > 55 94 Yb 0.00000000000000 0.33333333333333 0.83135211303878 173.054 > 55 95 Yb 0.33333333333333 0.33333333333333 0.83135211303878 173.054 > 55 96 Yb 0.66666666666667 0.33333333333333 0.83135211303878 173.054 > 55 97 Yb 0.00000000000000 0.66666666666667 0.83135211303878 173.054 > 55 98 Yb 0.33333333333333 0.66666666666667 0.83135211303878 173.054 > 55 99 Yb 0.66666666666667 0.66666666666667 0.83135211303878 173.054 > 55 100 Yb 0.16666666666667 0.16666666666667 0.66864788696122 173.054 > 64 101 Yb 0.50000000000000 0.16666666666667 0.66864788696122 173.054 > 64 102 Yb 0.83333333333333 0.16666666666667 0.66864788696122 173.054 > 64 103 Yb 0.16666666666667 0.50000000000000 0.66864788696122 173.054 > 64 104 Yb 0.50000000000000 0.50000000000000 0.66864788696122 173.054 > 64 105 Yb 0.83333333333333 0.50000000000000 0.66864788696122 173.054 > 64 106 Yb 0.16666666666667 0.83333333333333 0.66864788696122 173.054 > 64 107 Yb 0.50000000000000 0.83333333333333 0.66864788696122 173.054 > 64 108 Yb 0.83333333333333 0.83333333333333 0.66864788696122 173.054 > 64 109 Yb 0.16666666666667 0.00000000000000 0.50000000000000 173.054 > 73 110 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 73 111 Yb 0.83333333333333 0.00000000000000 0.50000000000000 173.054 > 73 112 Yb 0.16666666666667 0.33333333333333 0.50000000000000 173.054 > 73 113 Yb 0.50000000000000 0.33333333333333 0.50000000000000 173.054 > 73 114 Yb 0.83333333333333 0.33333333333333 0.50000000000000 173.054 > 73 115 Yb 0.16666666666667 0.66666666666667 0.50000000000000 173.054 > 73 116 Yb 0.50000000000000 0.66666666666667 0.50000000000000 173.054 > 73 117 Yb 0.83333333333333 0.66666666666667 0.50000000000000 173.054 > 73 118 Yb 0.00000000000000 0.16666666666667 0.50000000000000 173.054 > 82 119 Yb 0.33333333333333 0.16666666666667 0.50000000000000 173.054 > 82 120 Yb 0.66666666666667 0.16666666666667 0.50000000000000 173.054 > 82 121 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 82 122 Yb 0.33333333333333 0.50000000000000 0.50000000000000 173.054 > 82 123 Yb 0.66666666666667 0.50000000000000 0.50000000000000 173.054 > 82 124 Yb 0.00000000000000 0.83333333333333 0.50000000000000 173.054 > 82 125 Yb 0.33333333333333 0.83333333333333 0.50000000000000 173.054 > 82 126 Yb 0.66666666666667 0.83333333333333 0.50000000000000 173.054 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.8049210 0.0000000 0.0000000 0.0000000 13.8049210 0.0000000 0.0000000 0.0000000 8.0689331 -------------------------- Born effective charges -------------------------- 1 O -3.3990488 0.0000000 0.0000000 0.0000000 -3.3990488 0.0000000 0.0000000 0.0000000 -2.8628346 2 As -4.2296812 0.0000000 0.0000000 0.0000000 -4.2296812 0.0000000 0.0000000 0.0000000 -3.0776682 3 As -4.2296812 0.0000000 0.0000000 0.0000000 -4.2296812 0.0000000 0.0000000 0.0000000 -3.0776682 4 Yb 3.0222374 0.0000000 0.0000000 0.0000000 3.0222374 0.0000000 0.0000000 0.0000000 2.3869849 5 Yb 3.0222374 0.0000000 0.0000000 0.0000000 3.0222374 0.0000000 0.0000000 0.0000000 2.3869849 6 Yb 3.4601041 0.0000000 0.0000000 0.0000000 2.3538323 0.0000000 0.0000000 0.0000000 2.1221007 7 Yb 2.3538323 0.0000000 0.0000000 0.0000000 3.4601041 0.0000000 0.0000000 0.0000000 2.1221007 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 11 66 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 3 3 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 311, Lambda: 0.28 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 4.383 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 6.213 ( 0.000 0.000 0.000) 0.000 12.695 ( 0.000 0.000 0.000) 0.000 12.695 ( 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 13.364 13.364 0.000) 18.900 0.754 ( 16.564 16.564 0.000) 23.424 1.058 ( 22.970 22.970 0.000) 32.484 1.701 ( 0.161 0.161 0.000) 0.228 1.789 ( -3.327 -3.327 0.000) 4.705 1.840 ( -4.805 -4.805 0.000) 6.795 1.941 ( 6.135 6.135 0.000) 8.676 2.142 ( 5.277 5.277 0.000) 7.463 2.344 ( 0.100 0.100 0.000) 0.141 2.929 ( -2.506 -2.506 0.000) 3.544 3.182 ( 2.363 2.363 0.000) 3.342 3.509 ( 2.358 2.358 0.000) 3.334 3.552 ( 3.459 3.459 0.000) 4.892 3.801 ( 3.431 3.431 0.000) 4.852 3.945 ( 10.311 10.311 0.000) 14.582 4.379 ( -0.103 -0.103 0.000) 0.146 4.825 ( -2.605 -2.605 0.000) 3.684 5.308 ( -2.237 -2.237 0.000) 3.164 6.149 ( -2.685 -2.685 0.000) 3.797 13.006 ( 14.457 14.457 0.000) 20.446 13.691 ( 15.699 15.699 0.000) 22.202 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 8.624 8.624 0.000) 12.197 1.314 ( 10.075 10.075 0.000) 14.248 1.666 ( -2.652 -2.652 0.000) 3.750 1.679 ( -1.421 -1.421 0.000) 2.009 1.679 ( -1.442 -1.442 0.000) 2.039 1.754 ( 10.059 10.059 0.000) 14.226 2.360 ( 13.790 13.790 0.000) 19.502 2.366 ( 5.290 5.290 0.000) 7.481 2.456 ( 5.596 5.596 0.000) 7.914 2.823 ( -2.537 -2.537 0.000) 3.587 3.316 ( 3.959 3.959 0.000) 5.599 3.626 ( 3.020 3.020 0.000) 4.271 3.650 ( 0.692 0.692 0.000) 0.979 3.951 ( 3.298 3.298 0.000) 4.664 4.385 ( 0.519 0.519 0.000) 0.734 4.473 ( 14.325 14.325 0.000) 20.258 4.681 ( -4.015 -4.015 0.000) 5.678 5.217 ( -1.820 -1.820 0.000) 2.573 6.039 ( -2.089 -2.089 0.000) 2.954 13.805 ( 22.993 22.993 0.000) 32.516 14.488 ( 21.076 21.076 0.000) 29.806 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -0.142 -0.142 0.000) 0.201 1.554 ( 0.151 0.151 0.000) 0.214 1.569 ( -2.084 -2.084 0.000) 2.947 1.595 ( -1.049 -1.049 0.000) 1.484 1.787 ( 6.026 6.026 0.000) 8.522 2.000 ( 3.093 3.093 0.000) 4.374 2.560 ( 3.979 3.979 0.000) 5.627 2.682 ( -2.906 -2.906 0.000) 4.109 2.754 ( 7.186 7.186 0.000) 10.162 2.946 ( 11.742 11.742 0.000) 16.606 3.498 ( 4.779 4.779 0.000) 6.758 3.614 ( -1.625 -1.625 0.000) 2.298 3.742 ( 2.464 2.464 0.000) 3.485 4.049 ( 1.368 1.368 0.000) 1.934 4.420 ( 1.076 1.076 0.000) 1.521 4.501 ( -4.302 -4.302 0.000) 6.083 5.012 ( 6.734 6.734 0.000) 9.524 5.228 ( 6.387 6.387 0.000) 9.033 6.009 ( 0.767 0.767 0.000) 1.084 14.797 ( 23.919 23.919 0.000) 33.826 15.314 ( 18.080 18.080 0.000) 25.569 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -3.169 -3.169 0.000) 4.482 1.402 ( -4.863 -4.863 0.000) 6.877 1.495 ( -1.494 -1.494 0.000) 2.112 1.576 ( -1.314 -1.314 0.000) 1.858 2.060 ( 0.257 0.257 0.000) 0.364 2.066 ( 6.847 6.847 0.000) 9.683 2.529 ( -3.951 -3.951 0.000) 5.587 2.688 ( 2.201 2.201 0.000) 3.112 2.878 ( -2.117 -2.117 0.000) 2.994 3.359 ( 8.001 8.001 0.000) 11.315 3.628 ( 2.851 2.851 0.000) 4.032 3.694 ( 4.411 4.411 0.000) 6.239 3.826 ( 1.611 1.611 0.000) 2.278 4.066 ( -0.459 -0.459 0.000) 0.648 4.334 ( -3.715 -3.715 0.000) 5.254 4.462 ( 0.818 0.818 0.000) 1.157 5.033 ( -1.357 -1.357 0.000) 1.919 5.675 ( 10.289 10.289 0.000) 14.550 6.086 ( 2.502 2.502 0.000) 3.538 15.686 ( 18.123 18.123 0.000) 25.629 15.937 ( 11.808 11.808 0.000) 16.699 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -1.832 -1.832 0.000) 2.591 1.224 ( -2.816 -2.816 0.000) 3.982 1.451 ( -0.575 -0.575 0.000) 0.813 1.526 ( -0.744 -0.744 0.000) 1.052 2.057 ( -0.124 -0.124 0.000) 0.175 2.339 ( 6.095 6.095 0.000) 8.619 2.394 ( -2.059 -2.059 0.000) 2.911 2.676 ( -5.959 -5.959 0.000) 8.427 2.745 ( 0.663 0.663 0.000) 0.937 3.599 ( 3.341 3.341 0.000) 4.726 3.754 ( 2.042 2.042 0.000) 2.888 3.839 ( 2.300 2.300 0.000) 3.253 3.872 ( 0.585 0.585 0.000) 0.828 4.028 ( -1.016 -1.016 0.000) 1.438 4.209 ( -1.952 -1.952 0.000) 2.761 4.484 ( 0.257 0.257 0.000) 0.363 4.982 ( -0.819 -0.819 0.000) 1.159 5.972 ( 3.754 3.754 0.000) 5.309 6.174 ( 1.316 1.316 0.000) 1.860 16.216 ( 6.822 6.822 0.000) 9.648 16.270 ( 4.143 4.143 0.000) 5.859 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -0.000 3.440 -4.245) 5.464 1.372 ( 0.000 7.169 3.432) 7.948 1.635 ( 0.000 4.080 5.767) 7.064 1.833 ( -0.000 -1.481 -2.517) 2.921 1.970 ( 0.000 3.831 1.318) 4.052 2.083 ( -0.000 6.197 0.256) 6.203 2.160 ( 0.000 3.903 3.367) 5.154 2.500 ( -0.000 -0.094 -9.386) 9.387 2.802 ( 0.000 17.244 3.349) 17.566 3.095 ( 0.000 7.173 10.176) 12.450 3.421 ( 0.000 2.509 0.916) 2.671 3.512 ( -0.000 -0.088 -0.468) 0.476 3.525 ( 0.000 -1.717 0.066) 1.718 3.675 ( -0.000 -0.867 -4.184) 4.273 4.347 ( -0.000 -0.413 -5.646) 5.661 4.656 ( 0.000 -0.711 8.564) 8.593 4.997 ( -0.000 0.005 -7.408) 7.408 5.233 ( -0.000 10.297 -0.013) 10.298 6.032 ( 0.000 -3.318 5.244) 6.205 13.050 ( -0.000 4.402 0.207) 4.407 16.018 ( -0.000 30.125 -3.260) 30.301 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -2.697 -0.732 -1.957) 3.412 1.543 ( 2.594 4.136 1.697) 5.169 1.631 ( -5.583 -1.151 0.613) 5.733 1.819 ( 0.099 2.667 -1.902) 3.277 1.979 ( -4.874 2.575 1.728) 5.777 2.230 ( 4.255 1.929 2.355) 5.232 2.298 ( 4.743 1.926 2.094) 5.530 2.482 ( 2.573 -3.172 -5.891) 7.169 3.049 ( 0.803 6.235 0.754) 6.331 3.233 ( -2.794 6.337 5.376) 8.767 3.506 ( 4.982 1.439 -0.236) 5.191 3.544 ( 1.617 -0.914 -0.864) 2.049 3.569 ( 5.365 -1.657 -2.135) 6.008 3.700 ( 5.994 0.722 1.299) 6.175 4.308 ( 1.351 -3.601 -3.067) 4.920 4.647 ( -0.638 0.749 8.717) 8.773 4.977 ( -1.294 -0.624 -7.523) 7.659 5.386 ( -0.718 4.917 -1.154) 5.101 6.004 ( 0.974 -0.142 2.764) 2.934 13.398 ( 26.385 1.493 0.104) 26.427 16.416 ( -1.901 9.968 -1.028) 10.200 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -3.137 -1.131 0.538) 3.378 1.442 ( -6.683 -1.764 -0.734) 6.951 1.657 ( 1.273 -0.378 2.730) 3.036 1.763 ( -7.246 1.797 -1.169) 7.556 1.972 ( 1.004 -0.345 -5.593) 5.693 2.304 ( 1.705 1.705 6.755) 7.172 2.407 ( 4.260 -2.708 -3.579) 6.188 2.488 ( 3.689 -2.065 -0.073) 4.228 3.114 ( 0.477 -2.600 1.151) 2.883 3.212 ( -1.966 -0.254 -2.069) 2.865 3.555 ( 3.185 -0.722 -0.789) 3.359 3.616 ( 4.080 -0.902 -1.475) 4.432 3.696 ( 6.104 0.069 -0.023) 6.105 3.871 ( 8.309 -0.264 1.666) 8.479 4.289 ( 0.979 -1.030 1.012) 1.745 4.660 ( -0.759 1.780 7.679) 7.919 4.926 ( -1.381 -1.207 -7.241) 7.469 5.427 ( 4.269 -3.572 -2.047) 5.931 6.053 ( 1.779 1.426 0.943) 2.467 14.131 ( 41.970 -0.698 -0.187) 41.976 16.351 ( -2.213 -11.773 0.584) 11.993 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -3.154 1.053 4.113) 5.289 1.310 ( -1.717 -1.862 -2.344) 3.451 1.556 ( -7.209 2.171 -0.171) 7.530 1.745 ( 0.448 -0.063 2.731) 2.769 1.991 ( 1.528 -0.126 -8.004) 8.149 2.326 ( -0.012 -2.916 -4.749) 5.573 2.433 ( 2.840 1.466 4.054) 5.163 2.526 ( 3.694 -3.309 2.335) 5.481 2.984 ( -3.993 -1.833 1.602) 4.676 3.235 ( 7.495 -5.588 -3.964) 10.154 3.609 ( 4.233 -2.486 -0.718) 4.962 3.654 ( 3.284 -2.804 -2.216) 4.853 3.742 ( 2.936 -2.981 0.807) 4.262 4.052 ( 5.956 2.273 0.376) 6.386 4.248 ( -3.014 -1.202 3.182) 4.545 4.681 ( -1.105 1.816 8.206) 8.477 4.888 ( -0.869 -0.091 -8.063) 8.111 5.440 ( 10.968 -10.450 -1.885) 15.266 6.109 ( 0.979 0.678 0.055) 1.192 15.005 ( 42.633 -2.564 -0.499) 42.713 15.877 ( -0.627 -29.105 0.487) 29.116 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -9.691 0.520 1.103) 9.767 1.284 ( -6.813 7.076 2.941) 10.254 1.614 ( 0.010 -0.021 2.147) 2.147 1.720 ( -1.564 -4.062 -0.443) 4.375 1.864 ( -2.125 -5.887 2.373) 6.694 2.005 ( -8.196 4.616 3.167) 9.925 2.199 ( -2.215 8.100 0.571) 8.417 2.422 ( -15.473 3.755 -3.084) 16.218 2.489 ( -9.665 5.273 -2.624) 11.318 2.978 ( -2.939 -1.209 8.996) 9.541 3.369 ( -4.663 2.093 1.264) 5.265 3.535 ( -0.789 3.458 -1.083) 3.709 3.664 ( -0.439 0.068 -3.708) 3.735 3.716 ( 3.050 9.882 -0.139) 10.342 4.313 ( -4.440 1.281 -6.310) 7.821 4.618 ( -9.186 2.050 1.560) 9.540 4.950 ( -0.553 -4.066 7.296) 8.371 5.063 ( -1.675 -0.981 -8.165) 8.393 6.118 ( 5.512 -1.290 7.748) 9.595 13.255 ( -4.557 28.765 0.159) 29.124 15.217 ( -43.412 -2.087 -3.889) 43.636 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -6.237 6.237 4.029) 9.697 1.330 ( -6.241 6.241 0.814) 8.864 1.595 ( -0.242 0.242 -1.661) 1.696 1.653 ( -0.675 0.675 0.059) 0.956 1.789 ( 1.360 -1.360 5.440) 5.770 1.908 ( -6.432 6.432 9.612) 13.233 2.272 ( -10.203 10.203 -4.099) 15.000 2.339 ( -5.224 5.224 -2.309) 7.740 2.430 ( -8.874 8.874 -1.761) 12.672 2.935 ( 0.169 -0.169 6.303) 6.308 3.332 ( -3.814 3.814 1.468) 5.590 3.603 ( -2.992 2.992 -2.021) 4.689 3.613 ( -0.493 0.493 -2.756) 2.843 3.952 ( -3.428 3.428 0.118) 4.849 4.248 ( -3.812 3.812 -7.641) 9.351 4.457 ( -13.665 13.665 -1.595) 19.392 4.911 ( 6.297 -6.297 14.227) 16.784 5.051 ( 1.012 -1.012 -11.250) 11.341 6.169 ( 4.490 -4.490 9.050) 11.055 13.799 ( -23.052 23.052 -0.483) 32.604 14.448 ( -22.100 22.100 -3.223) 31.421 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.000 -11.014 -5.365) 12.251 1.220 ( -0.000 -10.556 -1.164) 10.620 1.614 ( -0.000 1.816 -3.708) 4.129 1.840 ( 0.000 -1.633 4.175) 4.483 1.871 ( -0.000 -5.667 -1.110) 5.774 1.964 ( -0.000 -3.979 -1.510) 4.256 2.090 ( -0.000 -2.641 -2.826) 3.868 2.362 ( -0.000 -24.149 -4.745) 24.610 2.456 ( 0.000 -4.198 8.788) 9.739 2.992 ( -0.000 -2.994 -8.913) 9.403 3.346 ( -0.000 -4.302 -1.339) 4.505 3.494 ( 0.000 -1.165 0.676) 1.347 3.591 ( -0.000 3.616 -0.086) 3.617 3.674 ( 0.000 -1.102 4.288) 4.427 4.297 ( 0.000 -5.038 7.190) 8.779 4.600 ( -0.000 -9.732 -2.123) 9.961 4.995 ( -0.000 1.138 -3.032) 3.238 5.078 ( 0.000 -2.067 4.296) 4.767 6.133 ( -0.000 6.581 -8.574) 10.808 12.943 ( 0.000 -5.746 -0.356) 5.757 15.242 ( 0.000 -43.488 4.703) 43.742 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 4.250 -11.210 -7.404) 14.091 1.113 ( 12.763 -9.783 -6.590) 17.379 1.618 ( -2.166 -1.336 2.583) 3.626 1.668 ( -1.336 -9.690 -3.465) 10.377 1.788 ( 1.560 -2.781 -5.177) 6.080 1.864 ( -2.552 -2.154 -3.806) 5.064 2.046 ( 9.893 -13.048 0.481) 16.382 2.183 ( 8.298 -1.276 0.999) 8.454 2.365 ( 0.029 -4.453 4.735) 6.500 2.947 ( -0.774 -0.438 -4.076) 4.172 3.274 ( 1.793 -4.265 -1.699) 4.928 3.517 ( 4.016 -0.941 1.413) 4.360 3.618 ( -0.201 -3.694 2.708) 4.584 3.783 ( 10.228 2.828 0.135) 10.612 4.184 ( 3.317 -8.051 10.756) 13.838 4.282 ( 2.860 -19.516 1.015) 19.750 5.046 ( -4.590 6.789 -3.784) 9.026 5.082 ( -2.896 3.918 0.186) 4.875 6.262 ( -4.054 8.445 -12.931) 15.968 13.162 ( 29.456 -4.601 0.155) 29.813 14.286 ( 0.113 -44.279 5.357) 44.602 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 2.022 -1.848 3.300) 4.289 1.428 ( 6.920 2.534 -1.662) 7.554 1.631 ( 1.100 -0.329 -4.145) 4.301 1.762 ( 2.439 -2.386 0.808) 3.506 1.917 ( 3.023 -6.001 -2.337) 7.114 2.149 ( 5.667 4.597 -2.283) 7.646 2.250 ( 2.574 7.281 -1.049) 7.793 2.516 ( 0.337 1.364 9.190) 9.296 2.829 ( 15.124 3.284 -2.759) 15.720 3.080 ( 6.942 -1.367 -9.715) 12.019 3.456 ( 3.493 2.978 -0.565) 4.625 3.547 ( 0.306 2.656 0.786) 2.787 3.622 ( -3.158 6.639 1.787) 7.566 3.691 ( -0.005 3.827 1.240) 4.023 4.358 ( -0.348 0.985 5.198) 5.302 4.654 ( -1.287 -0.142 -8.559) 8.657 4.982 ( 0.326 -1.371 6.845) 6.989 5.215 ( 10.619 -0.987 0.721) 10.689 6.034 ( -2.719 0.258 -4.820) 5.540 13.343 ( 3.677 27.192 -0.233) 27.441 15.994 ( 30.256 -2.197 2.750) 30.460 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -0.890 -3.367 1.196) 3.682 1.451 ( 0.867 -6.411 1.919) 6.748 1.667 ( -0.459 3.989 -4.384) 5.945 1.729 ( 1.297 -8.560 0.471) 8.671 1.933 ( 4.014 0.626 2.126) 4.585 2.264 ( 2.485 0.070 -6.557) 7.013 2.440 ( -0.444 6.835 2.315) 7.230 2.524 ( -1.504 1.268 3.879) 4.349 3.104 ( 3.525 3.105 -3.433) 5.818 3.163 ( 4.983 -2.400 -0.440) 5.548 3.562 ( 0.148 2.081 1.351) 2.485 3.612 ( 1.385 4.246 0.762) 4.531 3.696 ( -0.256 5.521 -0.024) 5.527 3.866 ( 0.407 8.622 -1.816) 8.821 4.334 ( -2.831 0.410 2.666) 3.910 4.632 ( 0.640 -0.786 -8.987) 9.044 4.947 ( -0.770 -1.493 7.993) 8.168 5.416 ( 4.754 4.739 1.006) 6.787 6.036 ( 0.207 2.110 -2.299) 3.127 14.126 ( 1.103 41.859 -0.191) 41.874 16.366 ( 10.408 -2.789 0.590) 10.791 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -0.579 -3.918 -3.083) 5.019 1.338 ( -0.747 -3.492 4.202) 5.514 1.528 ( 0.594 -9.812 -0.168) 9.832 1.734 ( 0.664 1.107 -5.026) 5.189 1.988 ( 0.690 0.158 7.153) 7.188 2.339 ( 2.736 1.742 -3.399) 4.698 2.424 ( -2.218 -1.136 1.973) 3.179 2.579 ( -1.647 4.000 -0.781) 4.396 3.008 ( -0.659 -7.887 -1.593) 8.073 3.309 ( -1.301 8.080 2.608) 8.589 3.639 ( -0.442 4.624 -0.296) 4.655 3.700 ( -1.263 3.844 2.116) 4.567 3.785 ( -0.841 2.935 -0.066) 3.054 4.017 ( 0.858 5.553 -1.602) 5.843 4.268 ( -1.170 -2.972 -0.561) 3.243 4.643 ( 1.732 -0.882 -8.386) 8.608 4.897 ( -0.797 -1.415 8.592) 8.744 5.594 ( -3.915 10.964 0.843) 11.673 6.100 ( 0.360 2.676 -0.910) 2.849 15.029 ( -0.223 42.636 0.258) 42.637 16.306 ( -11.073 -2.077 -0.154) 11.267 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 2.021 -2.021 -5.260) 5.986 1.294 ( 0.353 -0.353 5.325) 5.348 1.418 ( 5.530 -5.530 0.111) 7.821 1.751 ( 0.175 -0.175 -5.834) 5.840 1.998 ( 0.598 -0.598 8.218) 8.261 2.334 ( -1.147 1.147 3.549) 3.902 2.465 ( 0.574 -0.574 -1.250) 1.490 2.578 ( -2.173 2.173 -3.946) 5.001 2.898 ( 3.579 -3.579 -0.923) 5.145 3.388 ( -6.387 6.387 2.942) 9.500 3.689 ( -3.079 3.079 -0.149) 4.357 3.722 ( -3.186 3.186 2.807) 5.309 3.797 ( -2.326 2.326 -0.576) 3.340 4.126 ( -0.846 0.846 1.442) 1.874 4.182 ( 2.020 -2.020 -4.261) 5.130 4.654 ( 1.441 -1.441 -8.431) 8.674 4.871 ( 0.469 -0.469 8.881) 8.906 5.673 ( -10.186 10.186 0.662) 14.420 6.135 ( -1.355 1.355 -0.475) 1.974 15.717 ( -18.186 18.186 0.836) 25.733 15.927 ( -11.940 11.940 -0.279) 16.887 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -0.000 20.392 0.000) 20.392 0.433 ( -0.000 20.217 0.000) 20.217 0.836 ( -0.000 38.460 0.000) 38.460 1.718 ( -0.000 2.616 0.000) 2.616 1.814 ( 0.000 -6.525 -0.000) 6.525 1.843 ( -0.000 2.595 0.000) 2.595 1.947 ( 0.000 -0.495 -0.000) 0.495 2.034 ( -0.000 1.816 0.000) 1.816 2.360 ( -0.000 0.802 0.000) 0.802 2.959 ( 0.000 -3.059 -0.000) 3.059 3.160 ( -0.000 2.661 0.000) 2.661 3.463 ( -0.000 0.625 0.000) 0.625 3.529 ( -0.000 6.028 0.000) 6.028 3.704 ( 0.000 -1.547 -0.000) 1.547 3.883 ( -0.000 15.384 0.000) 15.384 4.381 ( 0.000 -0.084 -0.000) 0.084 4.865 ( 0.000 -1.476 -0.000) 1.476 5.333 ( 0.000 -2.591 -0.000) 2.591 6.179 ( 0.000 -3.125 -0.000) 3.125 12.729 ( -0.000 3.181 0.000) 3.181 13.637 ( -0.000 27.451 0.000) 27.451 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 5.907 15.809 0.000) 16.877 1.029 ( 15.868 11.709 -0.000) 19.720 1.592 ( 5.009 23.290 0.000) 23.823 1.675 ( -0.498 -5.720 -0.000) 5.742 1.731 ( -3.547 2.968 0.000) 4.625 1.797 ( -7.229 -0.852 0.000) 7.279 2.099 ( 11.352 10.618 -0.000) 15.544 2.185 ( 9.682 0.058 -0.000) 9.682 2.437 ( -0.992 8.278 0.000) 8.337 2.867 ( -1.659 -3.447 -0.000) 3.825 3.255 ( 1.928 4.468 0.000) 4.866 3.533 ( 4.476 0.771 -0.000) 4.542 3.653 ( -0.211 4.628 0.000) 4.633 3.784 ( 10.339 -2.881 -0.000) 10.733 4.295 ( 3.664 19.394 0.000) 19.737 4.383 ( -0.179 0.723 0.000) 0.745 4.774 ( -4.429 -2.002 0.000) 4.860 5.254 ( -1.526 -2.646 -0.000) 3.054 6.079 ( -1.575 -3.831 -0.000) 4.142 13.164 ( 29.945 4.394 -0.000) 30.265 14.355 ( -1.523 42.558 0.000) 42.585 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.599 6.683 0.000) 6.710 1.453 ( 8.561 4.236 -0.000) 9.551 1.594 ( 0.217 -2.790 -0.000) 2.799 1.671 ( -5.092 0.670 0.000) 5.136 1.719 ( -0.413 3.811 0.000) 3.834 1.961 ( 0.725 8.918 0.000) 8.948 2.413 ( 9.759 1.513 -0.000) 9.875 2.657 ( 2.217 11.251 0.000) 11.467 2.658 ( 10.479 14.075 0.000) 17.547 2.764 ( 0.237 -2.596 -0.000) 2.607 3.414 ( 3.454 5.339 0.000) 6.359 3.627 ( 2.099 -0.923 -0.000) 2.293 3.696 ( 0.372 1.593 0.000) 1.636 3.941 ( 9.317 -2.790 -0.000) 9.726 4.408 ( 0.117 1.708 0.000) 1.712 4.589 ( -2.720 -3.942 -0.000) 4.789 4.828 ( 6.310 16.117 0.000) 17.309 5.193 ( -0.665 0.170 0.000) 0.687 6.001 ( 0.046 -1.393 -0.000) 1.394 14.024 ( 42.382 4.098 -0.000) 42.580 15.209 ( -1.427 40.503 0.000) 40.528 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -4.119 -1.099 0.000) 4.264 1.522 ( -5.852 -1.365 0.000) 6.009 1.523 ( -1.303 -2.332 -0.000) 2.672 1.594 ( -0.461 -0.006 0.000) 0.461 1.934 ( 5.839 7.833 0.000) 9.770 2.069 ( -1.235 2.970 0.000) 3.217 2.602 ( 6.045 0.730 -0.000) 6.089 2.612 ( -3.876 -3.622 0.000) 5.305 2.901 ( 0.170 5.828 0.000) 5.831 3.164 ( 10.370 8.980 -0.000) 13.718 3.594 ( 0.145 0.025 -0.000) 0.147 3.608 ( 3.901 5.715 0.000) 6.919 3.775 ( 3.256 0.752 -0.000) 3.341 4.031 ( 4.395 -2.231 -0.000) 4.929 4.421 ( -4.537 -3.690 0.000) 5.848 4.450 ( 0.280 1.699 0.000) 1.721 5.054 ( -0.312 -0.502 -0.000) 0.591 5.439 ( 11.163 10.715 -0.000) 15.474 6.031 ( 2.578 1.302 -0.000) 2.888 14.986 ( 42.280 2.498 -0.000) 42.353 15.895 ( -2.014 28.429 0.000) 28.500 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -3.992 -2.116 0.000) 4.518 1.333 ( -7.416 -1.634 0.000) 7.594 1.460 ( -0.382 -1.916 -0.000) 1.954 1.564 ( -2.397 0.598 0.000) 2.470 2.071 ( -1.297 0.680 0.000) 1.465 2.213 ( 5.852 7.306 0.000) 9.361 2.455 ( -3.701 -3.218 0.000) 4.904 2.687 ( 2.885 -2.318 -0.000) 3.701 2.841 ( -7.326 -0.830 0.000) 7.373 3.480 ( 7.712 3.587 -0.000) 8.506 3.689 ( 3.944 2.495 -0.000) 4.667 3.783 ( 2.840 3.843 0.000) 4.779 3.841 ( 2.423 -0.178 -0.000) 2.430 4.043 ( 0.497 -0.968 -0.000) 1.088 4.264 ( -3.461 -3.198 0.000) 4.712 4.482 ( -0.094 1.159 0.000) 1.162 5.006 ( -1.417 -1.174 0.000) 1.840 5.827 ( 9.855 3.936 -0.000) 10.612 6.127 ( 3.022 1.358 -0.000) 3.313 15.793 ( 30.724 1.025 -0.000) 30.742 16.269 ( -1.422 10.526 0.000) 10.622 ======================= 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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -0.820 0.820 0.000) 1.160 1.225 ( -2.954 2.954 0.000) 4.178 1.435 ( 0.917 -0.917 -0.000) 1.297 1.544 ( -2.293 2.293 0.000) 3.243 2.064 ( -0.788 0.788 0.000) 1.114 2.373 ( -0.096 0.096 0.000) 0.135 2.429 ( -0.518 0.518 0.000) 0.733 2.583 ( 0.761 -0.761 -0.000) 1.076 2.772 ( -1.829 1.829 0.000) 2.586 3.607 ( 2.604 -2.604 -0.000) 3.682 3.765 ( 1.015 -1.015 -0.000) 1.436 3.858 ( 0.721 -0.721 -0.000) 1.020 3.864 ( 1.345 -1.345 -0.000) 1.903 4.035 ( -1.714 1.714 0.000) 2.423 4.182 ( 0.563 -0.563 -0.000) 0.797 4.493 ( -0.628 0.628 0.000) 0.888 4.975 ( -0.199 0.199 0.000) 0.281 5.973 ( 3.716 -3.716 -0.000) 5.255 6.177 ( 0.965 -0.965 -0.000) 1.365 16.246 ( 6.480 -6.480 -0.000) 9.164 16.247 ( 3.831 -3.831 -0.000) 5.418 ======================= Grid point 47 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -0.000 -1.064 -1.510) 1.847 1.485 ( 0.000 3.785 1.419) 4.042 1.739 ( 0.000 4.696 0.366) 4.710 1.797 ( -0.000 -1.843 -1.102) 2.147 2.028 ( 0.000 1.846 1.096) 2.147 2.181 ( -0.000 2.665 -0.006) 2.665 2.240 ( 0.000 3.579 4.509) 5.757 2.451 ( -0.000 -4.308 -6.101) 7.468 3.048 ( 0.000 6.859 0.962) 6.926 3.266 ( 0.000 7.619 5.394) 9.335 3.432 ( 0.000 -0.565 0.309) 0.644 3.511 ( -0.000 0.925 -0.173) 0.941 3.522 ( 0.000 -0.188 0.055) 0.195 3.644 ( -0.000 -1.972 -2.215) 2.966 4.293 ( -0.000 -3.736 -3.164) 4.895 4.655 ( 0.000 0.824 8.692) 8.731 4.992 ( -0.000 -0.588 -7.601) 7.623 5.400 ( -0.000 4.904 -1.037) 5.012 5.995 ( 0.000 -0.274 2.948) 2.960 13.115 ( -0.000 1.688 0.067) 1.690 16.437 ( -0.000 9.754 -1.214) 9.829 ======================= Grid point 48 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -2.216 -2.014 0.588) 3.052 1.566 ( 0.932 -2.715 -0.705) 2.956 1.627 ( -5.634 1.701 1.171) 6.000 1.858 ( 0.414 0.964 -4.789) 4.903 2.003 ( -4.562 -0.637 -0.733) 4.664 2.231 ( 5.776 -1.493 2.742) 6.565 2.318 ( 1.934 -0.546 3.063) 3.663 2.406 ( 4.717 -3.671 -2.157) 6.355 3.091 ( -0.081 -2.373 -2.837) 3.699 3.294 ( -3.676 -0.730 1.162) 3.924 3.509 ( 2.252 -1.675 -1.463) 3.165 3.536 ( 4.669 1.529 -0.845) 4.985 3.551 ( 4.558 -0.391 -0.018) 4.575 3.698 ( 7.756 -1.483 1.697) 8.077 4.254 ( 1.601 -1.082 1.444) 2.412 4.675 ( -0.657 1.692 7.159) 7.386 4.954 ( -1.177 -1.790 -6.290) 6.645 5.406 ( -0.987 -2.850 -2.892) 4.178 6.027 ( 0.724 2.396 0.880) 2.653 13.400 ( 26.467 -1.262 -0.102) 26.497 16.391 ( -1.481 -12.353 1.024) 12.483 ======================= Grid point 49 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -1.638 -0.748 2.069) 2.742 1.387 ( -5.642 -3.234 0.054) 6.503 1.647 ( 0.093 -0.671 0.403) 0.788 1.790 ( -6.336 0.161 -0.250) 6.343 1.937 ( 3.284 -2.096 -7.955) 8.858 2.310 ( 1.828 -3.267 -2.192) 4.338 2.354 ( 6.134 -0.550 3.990) 7.338 2.429 ( 4.459 -3.803 1.640) 6.086 2.994 ( 3.442 -8.988 -2.611) 9.973 3.163 ( -1.647 -4.036 -1.627) 4.653 3.530 ( 3.245 -2.042 -0.999) 3.963 3.587 ( 3.150 -1.499 -1.143) 3.671 3.672 ( 4.053 -2.594 0.844) 4.885 3.883 ( 10.225 2.020 0.730) 10.448 4.276 ( 0.593 -1.130 3.687) 3.901 4.697 ( -0.512 1.599 7.115) 7.310 4.893 ( 0.315 -2.420 -4.398) 5.030 5.289 ( 2.695 -8.695 -5.079) 10.424 6.099 ( -0.085 3.278 -0.617) 3.337 14.097 ( 42.789 -2.556 -0.337) 42.866 15.899 ( -1.335 -31.115 1.569) 31.183 ======================= Grid point 50 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -2.630 2.630 4.359) 5.730 1.271 ( 1.340 -1.340 -1.084) 2.184 1.615 ( -3.242 3.242 -0.571) 4.620 1.726 ( 1.449 -1.449 0.347) 2.078 1.977 ( 1.793 -1.793 -7.761) 8.165 2.267 ( 2.557 -2.557 -5.902) 6.922 2.414 ( 3.422 -3.422 2.878) 5.630 2.455 ( 3.813 -3.813 3.950) 6.685 2.915 ( 5.600 -5.600 -0.712) 7.951 3.112 ( 4.856 -4.856 -2.631) 7.354 3.538 ( 3.986 -3.986 -1.513) 5.836 3.605 ( 1.833 -1.833 -1.918) 3.224 3.676 ( 3.308 -3.308 2.129) 5.140 4.073 ( 1.957 -1.957 -0.564) 2.824 4.221 ( 0.635 -0.635 4.722) 4.807 4.711 ( -0.812 0.812 7.946) 8.028 4.876 ( 2.326 -2.326 -3.730) 4.973 5.217 ( 8.610 -8.610 -6.051) 13.596 6.136 ( -2.107 2.107 -1.186) 3.207 14.807 ( 24.783 -24.783 -0.258) 35.049 15.275 ( 19.355 -19.355 1.047) 27.393 ======================= Grid point 55 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -5.102 0.543 0.727) 5.182 1.386 ( -0.881 1.389 -3.919) 4.250 1.619 ( -1.700 0.932 0.256) 1.955 1.709 ( -4.157 1.267 2.845) 5.194 1.761 ( 1.079 -2.485 4.937) 5.632 2.060 ( -7.322 1.645 7.129) 10.351 2.384 ( -2.861 8.888 -2.318) 9.621 2.473 ( -5.954 2.283 -7.291) 9.686 2.688 ( -14.053 11.787 0.855) 18.362 2.954 ( -2.423 -0.812 9.274) 9.620 3.426 ( -5.025 3.383 1.103) 6.157 3.599 ( 0.624 1.464 -2.136) 2.664 3.668 ( -2.058 1.619 -2.235) 3.443 3.942 ( 2.736 9.559 0.079) 9.943 4.331 ( -3.456 0.170 -4.957) 6.045 4.687 ( -1.791 2.784 3.643) 4.922 4.880 ( -6.646 -0.025 5.783) 8.810 5.054 ( -2.996 0.730 -8.877) 9.397 6.089 ( 3.031 -1.283 5.904) 6.760 14.023 ( -4.463 42.375 -0.038) 42.609 15.182 ( -40.863 -0.447 -2.221) 40.926 ======================= Grid point 58 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -0.000 -14.416 -8.163) 16.567 0.975 ( -0.000 -12.539 -9.996) 16.036 1.649 ( -0.000 -14.293 -6.519) 15.709 1.693 ( -0.000 -3.180 -1.716) 3.614 1.765 ( 0.000 -4.274 3.165) 5.319 1.915 ( -0.000 -11.370 -1.323) 11.446 1.936 ( -0.000 0.146 -0.515) 0.535 2.065 ( -0.000 0.122 -2.370) 2.373 2.370 ( 0.000 -2.584 5.196) 5.803 2.957 ( -0.000 -0.676 -3.324) 3.392 3.256 ( -0.000 -4.133 -1.797) 4.506 3.469 ( 0.000 -1.166 0.996) 1.533 3.620 ( 0.000 -4.239 2.739) 5.046 3.659 ( -0.000 2.889 -0.116) 2.892 4.139 ( 0.000 -10.762 11.870) 16.022 4.267 ( 0.000 -19.392 1.338) 19.438 5.074 ( 0.000 2.641 12.748) 13.018 5.142 ( -0.000 10.445 -16.449) 19.485 6.309 ( -0.000 10.977 -15.050) 18.628 12.826 ( -0.000 -5.277 -0.498) 5.301 14.300 ( 0.000 -45.893 6.951) 46.416 ======================= Grid point 59 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 8.717 -8.717 -13.381) 18.195 0.874 ( 13.867 -13.867 -9.427) 21.759 1.270 ( 17.239 -17.239 -17.335) 29.914 1.643 ( -1.395 1.395 3.909) 4.379 1.821 ( 3.342 -3.342 6.473) 8.015 1.842 ( -1.434 1.434 -3.248) 3.829 1.895 ( 0.089 -0.089 -3.274) 3.277 2.121 ( 5.074 -5.074 1.853) 7.411 2.374 ( -5.542 5.542 -1.389) 7.960 2.949 ( -0.521 0.521 0.016) 0.737 3.205 ( 2.218 -2.218 -2.010) 3.726 3.491 ( 2.198 -2.198 1.646) 3.518 3.533 ( 3.140 -3.140 1.326) 4.635 3.801 ( 3.391 -3.391 0.045) 4.796 3.938 ( 9.909 -9.909 0.570) 14.025 3.982 ( 11.065 -11.065 16.616) 22.824 5.100 ( -1.348 1.348 14.586) 14.710 5.300 ( -12.928 12.928 -19.873) 27.004 6.474 ( -12.245 12.245 -22.130) 28.100 13.006 ( 14.173 -14.173 -0.011) 20.044 13.549 ( 21.119 -21.119 9.582) 31.367 ======================= Grid point 62 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 0.719 -2.657 1.554) 3.161 1.415 ( 2.109 -3.187 3.202) 4.986 1.656 ( 1.604 1.042 -0.868) 2.101 1.727 ( -0.992 -2.832 -5.307) 6.096 1.826 ( 5.702 -0.115 -0.417) 5.719 2.189 ( 4.961 0.022 -6.057) 7.830 2.429 ( 1.420 8.700 1.213) 8.898 2.539 ( 0.680 0.524 7.695) 7.743 2.956 ( 10.909 8.631 -1.136) 13.957 3.041 ( 5.687 -2.359 -7.989) 10.086 3.525 ( 3.974 3.385 0.248) 5.226 3.590 ( -0.036 1.304 0.904) 1.587 3.694 ( 0.631 3.257 1.043) 3.478 3.884 ( -2.255 10.219 -0.483) 10.476 4.370 ( -0.007 -0.371 4.253) 4.269 4.646 ( -2.172 -0.929 -9.323) 9.618 4.955 ( 0.285 -0.915 7.455) 7.517 5.242 ( 11.397 4.791 1.142) 12.416 6.046 ( -1.215 1.001 -3.815) 4.127 14.089 ( 2.441 42.617 -0.339) 42.688 15.938 ( 30.161 -2.844 1.577) 30.335 ======================= Grid point 63 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -1.348 -3.785 -1.993) 4.485 1.343 ( 0.051 -4.059 5.651) 6.958 1.527 ( -0.512 -9.938 -0.186) 9.953 1.734 ( -0.799 2.164 -6.678) 7.065 1.948 ( 3.351 0.302 5.343) 6.314 2.266 ( 3.741 0.617 -6.590) 7.602 2.484 ( -3.071 -1.460 4.042) 5.282 2.595 ( 0.047 4.714 0.543) 4.745 3.010 ( 0.588 -7.550 -1.771) 7.777 3.283 ( 3.832 8.826 0.842) 9.658 3.628 ( 1.361 4.168 -1.064) 4.512 3.695 ( 2.037 3.629 1.304) 4.361 3.784 ( 0.601 3.238 -0.235) 3.302 4.013 ( -0.566 5.243 -1.597) 5.510 4.305 ( -2.108 -3.088 2.332) 4.407 4.615 ( 0.867 -0.846 -9.304) 9.383 4.917 ( -1.082 -1.399 8.861) 9.036 5.590 ( 4.293 11.208 0.489) 12.012 6.090 ( 0.650 2.942 -1.744) 3.481 15.022 ( 0.790 42.581 -0.268) 42.589 16.310 ( 10.690 -2.476 0.166) 10.974 ======================= Grid point 64 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -0.114 -2.923 -5.105) 5.884 1.284 ( 0.593 -1.978 7.271) 7.559 1.341 ( 1.857 -7.737 0.188) 7.959 1.744 ( 0.120 -0.136 -8.413) 8.415 1.979 ( 1.166 -0.843 7.976) 8.104 2.366 ( -0.632 0.553 1.324) 1.568 2.413 ( 2.556 0.648 -1.633) 3.101 2.631 ( -2.658 1.041 -1.747) 3.347 2.847 ( 1.352 -6.951 -0.081) 7.082 3.476 ( -1.873 7.325 1.738) 7.758 3.729 ( -0.710 3.609 -0.970) 3.804 3.772 ( -1.260 3.114 2.540) 4.211 3.832 ( -0.950 1.801 -0.140) 2.041 4.096 ( 1.842 2.045 -1.860) 3.322 4.190 ( -1.492 -3.821 0.123) 4.104 4.625 ( 1.335 -0.856 -8.628) 8.773 4.872 ( -0.513 -0.904 8.796) 8.857 5.822 ( -3.852 9.939 0.317) 10.664 6.156 ( -0.465 2.488 -0.814) 2.659 15.803 ( -0.043 30.744 0.265) 30.745 16.269 ( -10.538 -1.428 0.036) 10.634 ======================= Grid point 69 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -0.000 16.909 0.000) 16.909 0.833 ( -0.000 19.007 0.000) 19.007 1.542 ( -0.000 27.986 0.000) 27.986 1.682 ( 0.000 -5.954 -0.000) 5.954 1.800 ( -0.000 5.259 0.000) 5.259 1.931 ( 0.000 -1.049 -0.000) 1.049 1.942 ( -0.000 8.649 0.000) 8.649 2.026 ( 0.000 -0.984 -0.000) 0.984 2.452 ( -0.000 7.546 0.000) 7.546 2.886 ( 0.000 -3.825 -0.000) 3.825 3.235 ( -0.000 4.365 0.000) 4.365 3.481 ( -0.000 1.009 0.000) 1.009 3.655 ( -0.000 5.275 0.000) 5.275 3.658 ( 0.000 -2.882 -0.000) 2.882 4.263 ( -0.000 19.162 0.000) 19.162 4.386 ( -0.000 0.773 0.000) 0.773 4.829 ( 0.000 -1.365 -0.000) 1.365 5.271 ( 0.000 -3.027 -0.000) 3.027 6.096 ( 0.000 -4.506 -0.000) 4.506 12.820 ( -0.000 5.355 0.000) 5.355 14.391 ( -0.000 43.032 0.000) 43.032 ======================= Grid point 70 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.878 13.248 0.000) 13.278 1.245 ( 10.060 9.022 -0.000) 13.513 1.581 ( 0.344 -3.215 -0.000) 3.234 1.784 ( -5.542 3.669 0.000) 6.647 1.792 ( -5.830 0.362 0.000) 5.841 1.953 ( 0.558 10.681 0.000) 10.696 2.198 ( 10.379 1.496 -0.000) 10.486 2.423 ( 9.856 19.466 0.000) 21.819 2.638 ( 0.050 10.708 0.000) 10.708 2.790 ( -1.286 -3.814 -0.000) 4.025 3.355 ( 2.203 4.946 0.000) 5.414 3.548 ( 3.940 0.591 -0.000) 3.984 3.712 ( 10.605 -3.770 -0.000) 11.255 3.715 ( -1.079 1.218 0.000) 1.628 4.412 ( -0.315 2.000 0.000) 2.025 4.567 ( 2.650 2.077 -0.000) 3.367 4.836 ( -3.995 11.455 0.000) 12.131 5.213 ( -0.945 -0.819 0.000) 1.250 6.004 ( -0.246 -3.128 -0.000) 3.137 13.253 ( 28.945 4.433 -0.000) 29.282 15.265 ( -2.977 42.770 0.000) 42.873 ======================= Grid point 71 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -4.788 1.593 0.000) 5.046 1.517 ( 4.576 2.465 -0.000) 5.198 1.549 ( -1.226 -1.737 -0.000) 2.126 1.700 ( -7.849 1.886 0.000) 8.072 1.834 ( 3.502 7.102 0.000) 7.918 2.104 ( -1.704 4.837 0.000) 5.128 2.442 ( 9.240 1.173 -0.000) 9.314 2.676 ( -1.797 -4.037 -0.000) 4.419 2.882 ( 1.218 9.940 0.000) 10.014 2.958 ( 8.563 12.583 0.000) 15.220 3.528 ( 3.953 5.577 0.000) 6.836 3.604 ( 0.235 -1.207 -0.000) 1.230 3.708 ( 2.191 -0.214 -0.000) 2.201 3.875 ( 10.437 -2.980 -0.000) 10.854 4.451 ( -0.337 2.311 0.000) 2.335 4.495 ( -1.879 -5.110 -0.000) 5.445 5.040 ( 0.955 3.241 0.000) 3.379 5.282 ( 3.328 8.703 0.000) 9.318 5.985 ( 1.817 -0.124 -0.000) 1.822 14.085 ( 42.529 2.383 -0.000) 42.596 15.958 ( -3.598 29.681 0.000) 29.898 ======================= Grid point 72 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -5.590 -1.689 0.000) 5.840 1.472 ( -0.964 -2.693 -0.000) 2.860 1.508 ( -8.504 0.006 0.000) 8.504 1.607 ( -1.995 1.551 0.000) 2.527 2.098 ( 5.371 7.812 0.000) 9.481 2.109 ( -2.320 0.930 0.000) 2.499 2.537 ( -3.886 -3.602 0.000) 5.299 2.601 ( 5.579 -0.834 -0.000) 5.641 2.976 ( -5.223 1.644 0.000) 5.475 3.305 ( 8.518 4.534 -0.000) 9.650 3.613 ( 2.861 1.383 -0.000) 3.178 3.722 ( 3.350 4.807 0.000) 5.859 3.775 ( 3.874 -0.735 -0.000) 3.943 3.986 ( 5.090 -1.584 -0.000) 5.331 4.342 ( -3.500 -3.934 -0.000) 5.266 4.488 ( -0.446 1.936 0.000) 1.986 5.034 ( -1.119 -1.144 -0.000) 1.600 5.601 ( 10.714 4.397 -0.000) 11.581 6.058 ( 3.399 1.205 -0.000) 3.607 15.019 ( 42.549 1.073 -0.000) 42.563 16.312 ( -2.672 10.499 0.000) 10.833 ======================= Grid point 73 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -3.524 -0.325 0.000) 3.539 1.339 ( -7.657 2.154 0.000) 7.954 1.416 ( 0.770 -2.250 -0.000) 2.378 1.605 ( -3.099 3.057 0.000) 4.353 2.086 ( -1.288 0.850 0.000) 1.543 2.360 ( 5.118 6.536 0.000) 8.302 2.400 ( -2.459 -2.028 0.000) 3.188 2.609 ( -0.333 -4.667 -0.000) 4.679 2.846 ( -5.701 1.059 0.000) 5.799 3.503 ( 6.926 -1.329 -0.000) 7.052 3.716 ( 3.567 -0.037 -0.000) 3.568 3.819 ( 2.936 -1.880 -0.000) 3.486 3.826 ( 1.955 -0.145 -0.000) 1.961 4.054 ( 1.113 2.358 0.000) 2.607 4.201 ( -2.718 -2.879 -0.000) 3.959 4.509 ( -0.884 1.407 0.000) 1.662 4.989 ( -1.063 -0.406 0.000) 1.138 5.829 ( 9.674 -3.690 -0.000) 10.354 6.138 ( 2.630 -0.273 -0.000) 2.645 15.807 ( 30.725 0.279 -0.000) 30.727 16.270 ( -1.405 -10.537 -0.000) 10.631 ======================= Grid point 84 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 -2.659 1.594) 3.100 1.523 ( -0.000 -0.266 -1.705) 1.725 1.767 ( 0.000 -0.894 1.360) 1.627 1.803 ( -0.000 1.387 -4.947) 5.138 2.046 ( -0.000 -0.225 -0.246) 0.334 2.180 ( 0.000 -2.654 0.033) 2.654 2.296 ( 0.000 1.436 6.596) 6.751 2.340 ( -0.000 -5.940 -3.412) 6.851 3.099 ( -0.000 -2.156 -3.307) 3.948 3.338 ( 0.000 -1.170 -0.047) 1.171 3.439 ( -0.000 1.354 -0.250) 1.377 3.507 ( 0.000 -1.088 0.102) 1.093 3.523 ( -0.000 -0.000 -0.037) 0.037 3.599 ( 0.000 -2.124 1.029) 2.360 4.238 ( 0.000 -1.166 1.547) 1.937 4.683 ( 0.000 1.648 7.067) 7.257 4.967 ( -0.000 -1.988 -6.219) 6.529 5.423 ( -0.000 -2.563 -2.994) 3.941 6.020 ( 0.000 2.797 0.832) 2.918 13.116 ( 0.000 -1.526 -0.067) 1.528 16.407 ( 0.000 -12.573 1.210) 12.631 ======================= Grid point 85 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -0.985 -2.649 2.497) 3.771 1.486 ( -1.355 -4.618 -3.341) 5.858 1.647 ( -3.488 -0.248 2.039) 4.047 1.858 ( 2.686 -1.064 -7.636) 8.164 1.954 ( -6.681 -3.383 -1.353) 7.610 2.176 ( 9.132 -4.134 0.597) 10.042 2.267 ( 2.515 -3.505 1.643) 4.617 2.343 ( 4.178 -2.812 4.059) 6.468 2.941 ( 0.883 -12.058 -6.924) 13.932 3.218 ( -2.491 -5.877 -0.810) 6.434 3.474 ( 2.191 -2.218 -1.294) 3.376 3.530 ( 2.342 -0.768 -0.002) 2.465 3.581 ( 4.261 1.126 1.315) 4.600 3.665 ( 9.184 -0.055 1.188) 9.261 4.243 ( 1.761 -1.149 4.603) 5.061 4.707 ( -0.450 0.993 5.917) 6.017 4.891 ( -0.240 -4.942 -1.829) 5.275 5.299 ( -2.129 -5.894 -6.958) 9.364 6.108 ( -0.544 5.595 -1.350) 5.781 13.349 ( 27.265 -3.622 -0.233) 27.506 15.926 ( -1.056 -31.922 2.742) 32.057 ======================= Grid point 86 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 1.098 -0.813 1.076) 1.740 1.328 ( -4.696 -1.795 0.843) 5.098 1.631 ( 2.351 -0.794 -0.728) 2.586 1.746 ( -3.983 -4.240 -0.924) 5.890 1.915 ( 3.375 -0.245 -7.111) 7.875 2.203 ( 4.590 -6.218 -4.528) 8.957 2.337 ( 5.922 -3.863 1.713) 7.276 2.343 ( 4.186 -2.380 4.597) 6.657 2.754 ( 8.592 -13.778 -5.835) 17.254 3.065 ( 0.223 -4.943 0.756) 5.006 3.462 ( 3.159 -4.117 -2.052) 5.581 3.570 ( 2.065 -0.275 -0.498) 2.142 3.611 ( 2.593 -2.926 2.462) 4.620 3.941 ( 10.051 2.878 0.254) 10.458 4.217 ( 1.005 -4.822 4.754) 6.845 4.688 ( 3.785 -6.308 2.632) 7.813 4.792 ( 2.524 -5.144 6.964) 9.018 5.168 ( -2.677 -0.701 -11.212) 11.548 6.196 ( -3.546 6.210 -2.987) 7.749 14.022 ( 42.354 -5.188 0.037) 42.670 15.127 ( 1.482 -41.525 2.187) 41.609 ======================= Grid point 92 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -0.261 0.261 1.260) 1.313 1.370 ( 1.633 -1.633 -7.558) 7.903 1.600 ( 2.708 -2.708 0.613) 3.878 1.749 ( -4.021 4.021 -1.868) 5.986 1.777 ( -0.984 0.984 9.549) 9.650 2.107 ( -3.284 3.284 7.431) 8.763 2.519 ( -2.641 2.641 -6.733) 7.700 2.531 ( -3.927 3.927 -2.519) 6.099 2.907 ( -6.565 6.565 1.944) 9.485 2.981 ( -6.026 6.026 6.703) 10.843 3.509 ( -4.608 4.608 0.941) 6.584 3.600 ( 0.255 -0.255 -0.915) 0.983 3.722 ( -2.638 2.638 -1.656) 4.081 4.058 ( -1.582 1.582 0.657) 2.332 4.332 ( -0.340 0.340 -4.876) 4.900 4.662 ( 3.035 -3.035 10.052) 10.930 4.941 ( -1.464 1.464 -6.979) 7.280 5.169 ( -11.490 11.490 -2.157) 16.392 6.072 ( 0.301 -0.301 4.086) 4.108 14.800 ( -24.207 24.207 0.258) 34.235 15.301 ( -18.509 18.509 -1.057) 26.197 ======================= Grid point 95 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -0.000 -13.585 -13.371) 19.061 0.716 ( -0.000 -13.492 -16.381) 21.222 1.099 ( -0.000 -26.106 -22.092) 34.199 1.695 ( 0.000 -2.340 2.306) 3.286 1.714 ( 0.000 -1.435 6.254) 6.416 1.859 ( -0.000 2.285 -2.873) 3.671 1.943 ( 0.000 0.298 0.187) 0.351 2.041 ( 0.000 -3.820 0.658) 3.877 2.473 ( -0.000 15.699 -5.271) 16.561 2.958 ( 0.000 0.578 1.522) 1.628 3.185 ( -0.000 -2.527 -2.133) 3.307 3.449 ( 0.000 -0.713 1.222) 1.415 3.510 ( 0.000 -5.696 1.478) 5.885 3.706 ( -0.000 1.546 -0.118) 1.550 3.811 ( 0.000 -22.582 15.726) 27.518 3.893 ( 0.000 -15.583 2.861) 15.843 5.114 ( 0.000 1.505 15.022) 15.097 5.473 ( -0.000 20.305 -17.873) 27.051 6.667 ( -0.000 29.191 -28.760) 40.979 12.737 ( -0.000 -3.136 -0.602) 3.193 13.402 ( 0.000 -41.510 13.052) 43.514 ======================= Grid point 99 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.886 -2.664 -1.688) 3.276 1.346 ( -0.575 -3.077 7.186) 7.838 1.551 ( -1.802 -7.229 -0.259) 7.455 1.761 ( -1.412 2.761 -7.342) 7.970 1.857 ( 5.174 1.703 2.359) 5.936 2.187 ( 4.015 0.465 -7.046) 8.124 2.535 ( -1.263 -0.795 4.904) 5.126 2.579 ( 1.360 5.465 1.959) 5.963 2.979 ( 2.442 -3.535 -3.568) 5.585 3.157 ( 8.091 9.982 -0.925) 12.882 3.594 ( 2.194 3.446 -0.325) 4.098 3.624 ( 3.677 2.422 -0.916) 4.498 3.764 ( 1.447 3.071 0.900) 3.512 4.043 ( -1.891 4.856 -0.837) 5.279 4.336 ( -0.559 -2.695 4.123) 4.957 4.616 ( -1.152 -1.600 -10.322) 10.508 4.939 ( -0.861 -0.933 9.010) 9.099 5.425 ( 11.237 11.894 0.499) 16.370 6.076 ( 0.553 1.861 -2.739) 3.358 14.993 ( 2.521 42.401 -0.508) 42.479 15.889 ( 28.654 -1.554 0.499) 28.701 ======================= Grid point 100 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -1.831 -3.177 -4.615) 5.894 1.277 ( -0.151 -2.478 7.925) 8.305 1.342 ( -1.909 -7.543 0.571) 7.802 1.755 ( -1.145 -0.095 -9.841) 9.908 1.947 ( 1.999 -0.107 7.676) 7.933 2.298 ( 4.368 2.521 -4.397) 6.691 2.444 ( -2.988 -2.068 0.928) 3.751 2.671 ( -0.810 2.684 1.431) 3.148 2.845 ( -1.377 -7.922 -0.246) 8.045 3.461 ( 3.344 7.772 0.668) 8.487 3.717 ( 1.778 3.920 -1.908) 4.708 3.762 ( 2.237 3.013 1.402) 4.006 3.837 ( 0.434 1.916 0.261) 1.982 4.078 ( -0.182 1.148 -2.379) 2.648 4.230 ( -2.245 -3.493 2.585) 4.891 4.602 ( 0.810 -0.351 -9.120) 9.163 4.890 ( -1.117 -1.227 8.892) 9.046 5.822 ( 3.933 10.009 0.239) 10.757 6.150 ( 1.013 2.683 -1.266) 3.135 15.797 ( 0.696 30.743 -0.294) 30.752 16.268 ( 10.532 -1.436 -0.006) 10.629 ======================= Grid point 101 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 0.760 -0.760 -5.656) 5.758 1.225 ( 2.944 -2.944 0.004) 4.163 1.254 ( 1.009 -1.009 9.034) 9.146 1.738 ( 0.187 -0.187 -10.298) 10.302 1.962 ( 0.699 -0.699 8.086) 8.146 2.376 ( -0.775 0.775 -0.045) 1.098 2.422 ( 0.897 -0.897 0.566) 1.389 2.636 ( -0.689 0.689 -3.763) 3.887 2.749 ( 2.565 -2.565 1.896) 4.093 3.586 ( -2.841 2.841 1.178) 4.188 3.778 ( -1.161 1.161 -1.177) 2.020 3.821 ( -1.336 1.336 2.555) 3.178 3.858 ( -0.666 0.666 -0.060) 0.944 4.094 ( 1.647 -1.647 -3.965) 4.599 4.152 ( -0.365 0.365 2.562) 2.613 4.609 ( 0.615 -0.615 -8.687) 8.730 4.862 ( 0.051 -0.051 8.565) 8.566 5.969 ( -3.779 3.779 0.167) 5.346 6.193 ( -0.963 0.963 -0.793) 1.576 16.238 ( -6.565 6.565 0.609) 9.305 16.253 ( -3.909 3.909 -0.459) 5.548 ======================= Grid point 106 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.000 12.352 0.000) 12.352 1.193 ( -0.000 15.574 0.000) 15.574 1.580 ( 0.000 -3.765 -0.000) 3.765 1.866 ( -0.000 6.462 0.000) 6.462 1.903 ( 0.000 -1.663 -0.000) 1.663 1.931 ( -0.000 7.206 0.000) 7.206 2.040 ( -0.000 2.511 0.000) 2.511 2.311 ( -0.000 23.581 0.000) 23.581 2.640 ( -0.000 10.210 0.000) 10.210 2.805 ( 0.000 -3.851 -0.000) 3.851 3.330 ( -0.000 4.561 0.000) 4.561 3.502 ( -0.000 0.985 0.000) 0.985 3.590 ( 0.000 -3.578 -0.000) 3.578 3.727 ( -0.000 1.532 0.000) 1.532 4.416 ( -0.000 2.069 0.000) 2.069 4.538 ( -0.000 3.883 0.000) 3.883 4.887 ( -0.000 9.354 0.000) 9.354 5.224 ( 0.000 -1.035 -0.000) 1.035 6.007 ( 0.000 -3.791 -0.000) 3.791 12.938 ( -0.000 5.836 0.000) 5.836 15.301 ( -0.000 42.589 0.000) 42.589 ======================= Grid point 107 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -3.282 3.418 0.000) 4.739 1.401 ( 5.661 6.258 0.000) 8.439 1.567 ( -0.259 2.828 0.000) 2.840 1.813 ( -1.802 1.988 0.000) 2.683 1.859 ( -7.098 3.367 0.000) 7.856 2.115 ( 1.106 5.646 0.000) 5.754 2.241 ( 9.500 2.334 -0.000) 9.783 2.663 ( 2.489 -3.186 -0.000) 4.043 2.858 ( 1.238 15.930 0.000) 15.978 2.863 ( 0.519 10.602 0.000) 10.614 3.449 ( 3.371 3.949 0.000) 5.192 3.556 ( 3.150 0.116 -0.000) 3.152 3.642 ( 10.376 -2.634 -0.000) 10.706 3.710 ( -1.199 -1.470 -0.000) 1.897 4.460 ( -0.472 2.594 0.000) 2.637 4.499 ( 0.719 -5.866 -0.000) 5.910 5.050 ( -1.643 4.892 0.000) 5.160 5.266 ( -0.598 7.071 0.000) 7.096 5.958 ( 0.841 -1.248 -0.000) 1.505 13.340 ( 27.155 3.704 -0.000) 27.407 16.028 ( -2.768 29.415 0.000) 29.545 ======================= Grid point 108 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -5.410 -1.532 0.000) 5.623 1.512 ( -3.379 -2.143 0.000) 4.001 1.567 ( 1.690 2.523 0.000) 3.037 1.740 ( -9.351 1.823 0.000) 9.527 1.991 ( 4.950 7.616 0.000) 9.083 2.158 ( -2.136 0.466 0.000) 2.187 2.457 ( 8.174 0.207 -0.000) 8.177 2.590 ( -0.561 -4.266 -0.000) 4.302 3.044 ( -1.431 5.366 0.000) 5.554 3.164 ( 4.253 6.873 0.000) 8.083 3.581 ( 0.610 -0.881 -0.000) 1.072 3.634 ( 5.328 4.391 -0.000) 6.904 3.693 ( 3.475 -1.212 -0.000) 3.680 3.833 ( 9.613 -0.984 -0.000) 9.663 4.382 ( -0.032 -5.591 -0.000) 5.591 4.501 ( -0.746 2.460 0.000) 2.571 5.051 ( -0.791 -0.826 -0.000) 1.144 5.441 ( 4.035 5.006 0.000) 6.430 5.995 ( 2.574 1.065 -0.000) 2.786 14.124 ( 41.802 1.305 -0.000) 41.823 16.373 ( -3.075 9.725 0.000) 10.200 ======================= Grid point 109 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -5.455 -1.164 0.000) 5.578 1.411 ( -0.524 -3.192 -0.000) 3.235 1.520 ( -9.099 1.156 0.000) 9.172 1.658 ( -2.223 3.005 0.000) 3.738 2.112 ( -1.110 -0.414 0.000) 1.185 2.249 ( 5.526 6.598 0.000) 8.606 2.464 ( -3.241 -3.454 -0.000) 4.737 2.567 ( 4.196 -2.476 -0.000) 4.872 2.983 ( -6.721 -0.625 0.000) 6.750 3.346 ( 7.515 -0.616 -0.000) 7.540 3.633 ( 4.013 0.243 -0.000) 4.021 3.746 ( 4.047 -1.982 -0.000) 4.507 3.780 ( 2.716 0.199 -0.000) 2.723 3.981 ( 5.706 1.328 -0.000) 5.858 4.268 ( -2.722 -3.059 -0.000) 4.095 4.529 ( -1.038 2.021 0.000) 2.272 5.011 ( -0.863 -0.994 -0.000) 1.317 5.611 ( 10.120 -3.410 -0.000) 10.679 6.079 ( 2.851 0.825 -0.000) 2.968 15.032 ( 42.660 0.060 -0.000) 42.660 16.304 ( -1.873 -11.264 -0.000) 11.419 ======================= Grid point 112 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -2.195 2.195 0.000) 3.105 1.371 ( 2.011 -2.011 -0.000) 2.844 1.420 ( -5.595 5.595 0.000) 7.912 1.671 ( -2.828 2.828 0.000) 4.000 2.104 ( -0.661 0.661 0.000) 0.935 2.376 ( 0.055 -0.055 -0.000) 0.078 2.449 ( 0.088 -0.088 -0.000) 0.124 2.520 ( 2.296 -2.296 -0.000) 3.247 2.884 ( -2.822 2.822 0.000) 3.991 3.428 ( 5.848 -5.848 -0.000) 8.270 3.687 ( 2.658 -2.658 -0.000) 3.758 3.767 ( 3.070 -3.070 -0.000) 4.341 3.790 ( 2.635 -2.635 -0.000) 3.726 4.123 ( -1.951 1.951 0.000) 2.760 4.144 ( 1.188 -1.188 -0.000) 1.680 4.539 ( -1.496 1.496 0.000) 2.116 4.989 ( -0.329 0.329 0.000) 0.465 5.686 ( 9.623 -9.623 -0.000) 13.609 6.121 ( 1.220 -1.220 -0.000) 1.725 15.727 ( 18.208 -18.208 -0.000) 25.750 15.923 ( 11.983 -11.983 -0.000) 16.946 ======================= Grid point 122 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.000 -3.511 3.180) 4.737 1.473 ( -0.000 -4.562 -5.077) 6.825 1.756 ( 0.000 -0.572 4.170) 4.209 1.800 ( -0.000 -1.413 -8.397) 8.515 2.012 ( -0.000 -3.203 -1.948) 3.749 2.089 ( 0.000 -5.449 -0.233) 5.454 2.217 ( -0.000 -5.608 -0.739) 5.657 2.297 ( 0.000 -1.393 7.805) 7.928 2.939 ( -0.000 -13.310 -8.218) 15.642 3.247 ( -0.000 -6.638 -1.685) 6.849 3.447 ( -0.000 -1.922 -1.314) 2.329 3.498 ( 0.000 -0.274 0.800) 0.846 3.525 ( -0.000 1.822 0.007) 1.822 3.573 ( 0.000 -0.248 3.333) 3.342 4.223 ( 0.000 -1.398 4.845) 5.042 4.712 ( 0.000 0.815 5.674) 5.732 4.896 ( -0.000 -5.592 -1.560) 5.805 5.327 ( -0.000 -5.043 -7.109) 8.716 6.115 ( -0.000 6.541 -1.675) 6.753 13.055 ( 0.000 -4.228 -0.207) 4.233 15.937 ( 0.000 -32.128 3.251) 32.292 ======================= Grid point 123 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 0.422 -2.439 1.329) 2.809 1.382 ( 1.385 -5.398 -5.565) 7.875 1.613 ( -3.291 -2.829 2.416) 4.967 1.796 ( 0.642 -4.786 -5.250) 7.133 1.910 ( -4.014 -0.633 -2.254) 4.647 2.056 ( 8.948 -6.796 -1.866) 11.390 2.198 ( 6.117 -3.300 1.802) 7.180 2.286 ( 2.390 -2.447 5.511) 6.486 2.621 ( 3.700 -17.983 -10.979) 21.392 3.077 ( -0.923 -7.309 1.804) 7.584 3.409 ( 2.009 -3.867 -2.185) 4.875 3.508 ( 3.157 -1.509 1.116) 3.673 3.584 ( 0.490 -0.043 2.107) 2.164 3.712 ( 10.270 3.417 0.215) 10.826 4.170 ( 2.671 -6.358 5.885) 9.066 4.628 ( 1.083 -13.075 -0.037) 13.120 4.779 ( -0.088 -1.826 9.582) 9.754 5.250 ( -3.987 2.249 -11.012) 11.926 6.268 ( -3.002 10.190 -4.777) 11.648 13.259 ( 28.406 -4.796 -0.163) 28.809 15.122 ( -0.363 -44.516 3.805) 44.680 ======================= Grid point 124 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 1.937 -1.937 -3.518) 4.459 1.329 ( -1.033 1.033 0.757) 1.645 1.601 ( 4.207 -4.207 -1.492) 6.133 1.656 ( 1.591 -1.591 0.584) 2.325 1.909 ( 0.440 -0.440 -4.925) 4.964 2.066 ( 6.789 -6.789 -4.209) 10.483 2.269 ( 4.982 -4.982 3.554) 7.891 2.272 ( 1.766 -1.766 0.245) 2.509 2.458 ( 13.761 -13.761 -8.830) 21.371 2.978 ( 3.196 -3.196 4.132) 6.124 3.381 ( 3.414 -3.414 -2.840) 5.601 3.541 ( 3.069 -3.069 3.360) 5.489 3.576 ( 0.199 -0.199 -0.456) 0.536 3.955 ( 3.663 -3.663 -0.105) 5.181 4.092 ( 5.961 -5.961 6.058) 10.382 4.421 ( 13.489 -13.489 1.153) 19.112 4.769 ( -0.263 0.263 10.208) 10.215 5.239 ( -6.141 6.141 -11.279) 14.235 6.354 ( -8.814 8.814 -6.375) 14.000 13.787 ( 23.171 -23.171 0.483) 32.772 14.371 ( 23.838 -23.838 3.020) 33.847 ======================= Grid point 133 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -0.000 -0.000 -19.011) 19.011 0.450 ( -0.000 -0.000 -19.011) 19.011 0.830 ( -0.000 -0.000 -35.999) 35.999 1.671 ( 0.000 0.000 2.075) 2.075 1.671 ( 0.000 0.000 2.075) 2.075 1.935 ( 0.000 0.000 0.150) 0.150 1.946 ( 0.000 0.000 0.343) 0.343 1.946 ( 0.000 0.000 0.343) 0.343 2.968 ( 0.000 0.000 3.308) 3.308 3.030 ( 0.000 0.000 4.712) 4.712 3.158 ( -0.000 -0.000 -2.256) 2.256 3.158 ( -0.000 -0.000 -2.256) 2.256 3.442 ( 0.000 0.000 1.303) 1.303 3.442 ( 0.000 0.000 1.303) 1.303 3.722 ( -0.000 -0.000 -0.116) 0.116 3.722 ( -0.000 -0.000 -0.116) 0.116 5.131 ( 0.000 0.000 15.544) 15.544 5.753 ( -0.000 -0.000 -5.873) 5.873 7.461 ( -0.000 -0.000 -0.455) 0.455 12.703 ( -0.000 -0.000 -0.641) 0.641 12.703 ( -0.000 -0.000 -0.641) 0.641 ======================= Grid point 137 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -2.469 -2.469 -3.863) 5.208 1.296 ( -1.692 -1.692 8.518) 8.848 1.417 ( -5.304 -5.304 0.188) 7.503 1.781 ( -0.810 -0.810 -10.553) 10.615 1.898 ( 2.488 2.488 7.103) 7.927 2.221 ( 2.878 2.878 -6.349) 7.542 2.502 ( -2.348 -2.348 1.872) 3.812 2.657 ( 2.172 2.172 2.656) 4.061 2.901 ( -3.655 -3.655 -1.009) 5.267 3.344 ( 7.701 7.701 -0.128) 10.891 3.664 ( 3.103 3.103 -2.415) 5.009 3.692 ( 3.964 3.964 0.126) 5.608 3.814 ( 1.783 1.783 0.855) 2.663 4.088 ( 0.045 0.045 -1.701) 1.703 4.279 ( -2.535 -2.535 3.852) 5.262 4.595 ( -0.284 -0.284 -9.883) 9.891 4.915 ( -1.266 -1.266 9.143) 9.317 5.669 ( 10.441 10.441 0.280) 14.769 6.117 ( 1.983 1.983 -1.890) 3.382 15.696 ( 18.144 18.144 -0.836) 25.673 15.934 ( 11.852 11.852 0.279) 16.764 ======================= Grid point 138 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -1.624 -1.624 -5.531) 5.989 1.223 ( -2.542 -2.542 0.567) 3.640 1.252 ( -1.019 -1.019 8.799) 8.916 1.743 ( -0.647 -0.647 -10.824) 10.863 1.951 ( 0.411 0.411 8.099) 8.120 2.363 ( 3.371 3.371 -1.239) 4.925 2.406 ( -1.451 -1.451 -0.837) 2.216 2.700 ( -4.629 -4.629 -2.011) 6.848 2.714 ( 0.659 0.659 2.687) 2.844 3.581 ( 3.364 3.364 0.813) 4.826 3.774 ( 1.555 1.555 -1.575) 2.705 3.815 ( 1.802 1.802 1.873) 3.163 3.862 ( 0.434 0.434 0.320) 0.692 4.079 ( -0.260 -0.260 -3.517) 3.536 4.176 ( -1.804 -1.804 2.848) 3.823 4.600 ( 0.205 0.205 -8.836) 8.841 4.869 ( -0.706 -0.706 8.602) 8.660 5.969 ( 3.786 3.786 0.159) 5.357 6.191 ( 1.142 1.142 -0.940) 1.868 16.223 ( 6.737 6.737 -0.608) 9.546 16.264 ( 4.065 4.065 0.459) 5.767 ======================= Grid point 144 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -0.000 8.208 0.000) 8.208 1.429 ( -0.000 3.661 0.000) 3.661 1.566 ( -0.000 5.925 0.000) 5.925 1.862 ( 0.000 -2.275 -0.000) 2.275 1.955 ( -0.000 3.089 0.000) 3.089 2.080 ( -0.000 6.636 0.000) 6.636 2.114 ( -0.000 3.983 0.000) 3.983 2.631 ( 0.000 -0.601 -0.000) 0.601 2.854 ( -0.000 15.509 0.000) 15.509 2.858 ( -0.000 10.498 0.000) 10.498 3.410 ( -0.000 2.718 0.000) 2.718 3.518 ( -0.000 0.518 0.000) 0.518 3.523 ( 0.000 -2.368 -0.000) 2.368 3.724 ( 0.000 -1.510 -0.000) 1.510 4.466 ( -0.000 2.669 0.000) 2.669 4.490 ( 0.000 -5.755 -0.000) 5.755 5.073 ( -0.000 4.198 0.000) 4.198 5.276 ( -0.000 7.253 0.000) 7.253 5.949 ( 0.000 -1.671 -0.000) 1.671 13.048 ( -0.000 4.489 0.000) 4.489 16.058 ( -0.000 29.112 0.000) 29.112 ======================= Grid point 145 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -2.220 -2.659 -0.000) 3.464 1.509 ( 3.224 4.308 0.000) 5.380 1.625 ( -7.254 0.801 0.000) 7.298 1.895 ( 4.500 5.688 0.000) 7.253 1.917 ( -7.242 2.236 0.000) 7.579 2.186 ( -0.339 1.020 0.000) 1.075 2.282 ( 7.915 1.442 -0.000) 8.045 2.559 ( 2.576 -5.676 -0.000) 6.233 3.053 ( 0.063 7.331 0.000) 7.331 3.144 ( -1.621 10.007 0.000) 10.137 3.507 ( 6.338 1.628 -0.000) 6.544 3.550 ( 2.328 -0.659 -0.000) 2.419 3.622 ( 9.308 0.855 -0.000) 9.347 3.663 ( -0.384 -2.825 -0.000) 2.851 4.362 ( 1.192 -6.910 -0.000) 7.012 4.516 ( -0.633 2.723 0.000) 2.796 5.075 ( -1.367 -0.755 0.000) 1.562 5.418 ( -0.712 5.416 0.000) 5.463 5.955 ( 1.271 1.040 -0.000) 1.642 13.397 ( 26.342 1.608 -0.000) 26.392 16.429 ( -2.110 8.777 0.000) 9.027 ======================= Grid point 146 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -4.293 -2.261 0.000) 4.852 1.458 ( -4.661 -3.079 0.000) 5.586 1.617 ( 0.346 2.067 0.000) 2.095 1.773 ( -9.158 1.374 0.000) 9.261 2.132 ( -0.843 -2.650 -0.000) 2.780 2.133 ( 5.699 5.911 0.000) 8.210 2.445 ( 7.321 -1.542 -0.000) 7.482 2.500 ( 0.522 -4.464 -0.000) 4.495 3.097 ( -3.951 -0.163 0.000) 3.954 3.232 ( 2.723 -0.389 -0.000) 2.751 3.566 ( 2.293 -0.712 -0.000) 2.401 3.660 ( 3.934 -1.842 -0.000) 4.344 3.695 ( 6.069 1.024 -0.000) 6.155 3.829 ( 8.636 0.476 -0.000) 8.649 4.283 ( 1.338 -3.526 -0.000) 3.771 4.551 ( -1.076 2.399 0.000) 2.629 5.020 ( -0.298 -2.192 -0.000) 2.212 5.468 ( 3.064 -2.272 -0.000) 3.814 6.029 ( 1.875 2.278 0.000) 2.950 14.133 ( 42.023 -0.496 -0.000) 42.026 16.344 ( -1.924 -12.455 -0.000) 12.603 ======================= Grid point 149 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -4.253 0.689 0.000) 4.308 1.343 ( 0.319 -3.296 -0.000) 3.311 1.558 ( -7.148 2.489 0.000) 7.569 1.712 ( -1.444 1.791 0.000) 2.301 2.102 ( 1.009 -0.505 -0.000) 1.128 2.359 ( 6.013 3.647 -0.000) 7.033 2.397 ( -1.567 -2.946 -0.000) 3.337 2.495 ( 2.886 -4.545 -0.000) 5.384 2.961 ( -4.326 -1.345 0.000) 4.530 3.280 ( 7.698 -5.735 -0.000) 9.599 3.617 ( 3.792 -1.848 -0.000) 4.219 3.697 ( 3.601 -2.586 -0.000) 4.433 3.733 ( 2.941 -3.984 -0.000) 4.952 4.036 ( 6.438 3.510 -0.000) 7.333 4.212 ( -2.988 -2.761 0.000) 4.069 4.570 ( -1.418 1.873 0.000) 2.349 4.989 ( 0.901 -1.515 -0.000) 1.763 5.476 ( 9.049 -8.824 -0.000) 12.639 6.098 ( 0.714 1.275 0.000) 1.461 15.011 ( 42.744 -2.585 -0.000) 42.822 15.871 ( -0.160 -29.330 -0.000) 29.331 ======================= Grid point 161 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.000 -2.950 1.447) 3.286 1.338 ( -0.000 -8.424 -7.562) 11.320 1.725 ( 0.000 -2.546 5.910) 6.435 1.751 ( -0.000 -3.425 -7.636) 8.369 1.924 ( -0.000 -4.381 -2.896) 5.252 1.991 ( -0.000 -3.403 -0.865) 3.511 2.106 ( 0.000 -5.472 1.143) 5.590 2.259 ( 0.000 -1.562 7.109) 7.279 2.588 ( -0.000 -19.296 -13.087) 23.315 3.089 ( 0.000 -8.177 1.938) 8.403 3.385 ( -0.000 -3.581 -2.066) 4.134 3.471 ( 0.000 -1.711 1.407) 2.216 3.581 ( 0.000 0.530 2.478) 2.534 3.593 ( -0.000 3.683 -0.086) 3.684 4.139 ( 0.000 -7.364 6.325) 9.707 4.622 ( 0.000 -13.720 -0.399) 13.726 4.780 ( 0.000 -1.595 9.740) 9.870 5.296 ( -0.000 3.060 -10.613) 11.046 6.302 ( -0.000 11.964 -5.540) 13.185 12.951 ( 0.000 -5.567 -0.356) 5.578 15.128 ( 0.000 -45.001 4.580) 45.234 ======================= Grid point 162 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 1.238 -2.900 -6.310) 7.054 1.269 ( 7.987 -5.443 -6.824) 11.832 1.553 ( -2.900 -2.308 3.195) 4.893 1.676 ( -1.691 -7.147 2.754) 7.843 1.901 ( 1.372 -1.096 -4.189) 4.542 1.939 ( 3.929 -3.571 -4.756) 7.128 2.122 ( 9.119 -4.734 2.048) 10.476 2.244 ( 3.649 -9.647 0.606) 10.332 2.279 ( 0.220 -3.615 -11.226) 11.796 2.937 ( 0.897 -5.724 6.319) 8.573 3.328 ( 1.708 -3.680 -2.997) 5.044 3.473 ( 3.113 -1.749 2.586) 4.409 3.573 ( 0.175 -1.467 0.275) 1.503 3.778 ( 9.941 2.678 0.283) 10.299 3.981 ( 5.465 -11.577 7.140) 14.658 4.261 ( 2.388 -19.525 0.679) 19.682 4.775 ( -0.237 0.323 10.689) 10.697 5.375 ( -6.025 9.083 -9.847) 14.689 6.534 ( -7.673 15.554 -9.620) 19.833 13.158 ( 28.464 -4.994 0.131) 28.899 14.163 ( 2.641 -46.177 4.636) 46.484 ======================= Grid point 183 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 0.000 -3.133 -0.000) 3.133 1.468 ( -0.000 5.140 0.000) 5.140 1.753 ( -0.000 8.828 0.000) 8.828 1.810 ( 0.000 -2.793 -0.000) 2.793 2.004 ( -0.000 1.698 0.000) 1.698 2.181 ( -0.000 2.660 0.000) 2.660 2.186 ( -0.000 2.727 0.000) 2.727 2.527 ( 0.000 -6.793 -0.000) 6.793 3.052 ( -0.000 7.729 0.000) 7.729 3.176 ( -0.000 12.345 0.000) 12.345 3.428 ( 0.000 -0.201 -0.000) 0.201 3.513 ( -0.000 0.864 0.000) 0.864 3.521 ( 0.000 -0.270 -0.000) 0.270 3.672 ( 0.000 -3.419 -0.000) 3.419 4.349 ( 0.000 -7.201 -0.000) 7.201 4.523 ( -0.000 2.798 0.000) 2.798 5.092 ( 0.000 -0.850 -0.000) 0.850 5.431 ( -0.000 5.574 0.000) 5.574 5.942 ( -0.000 1.055 0.000) 1.055 13.114 ( -0.000 1.769 0.000) 1.769 16.452 ( -0.000 8.346 0.000) 8.346 ======================= Grid point 184 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -1.365 -3.634 -0.000) 3.882 1.579 ( 2.502 2.346 -0.000) 3.430 1.605 ( -8.825 -2.153 0.000) 9.084 1.950 ( -6.878 0.883 0.000) 6.935 2.010 ( 6.440 4.850 -0.000) 8.062 2.153 ( -1.399 -4.063 -0.000) 4.298 2.291 ( 6.632 -0.890 -0.000) 6.692 2.441 ( 4.412 -5.769 -0.000) 7.262 3.147 ( -1.199 1.355 0.000) 1.810 3.244 ( -3.383 -0.357 0.000) 3.402 3.528 ( 1.715 -1.427 -0.000) 2.231 3.537 ( 7.924 1.660 -0.000) 8.096 3.604 ( 1.263 -2.618 -0.000) 2.906 3.643 ( 8.816 0.037 -0.000) 8.816 4.242 ( 1.773 -4.111 -0.000) 4.478 4.571 ( -0.749 2.535 0.000) 2.644 5.036 ( -1.034 -3.291 -0.000) 3.449 5.462 ( -1.255 -1.045 0.000) 1.633 6.003 ( 0.739 3.635 0.000) 3.710 13.402 ( 26.507 -1.146 -0.000) 26.532 16.378 ( -1.270 -13.546 -0.000) 13.605 ======================= Grid point 187 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -2.164 -1.426 0.000) 2.591 1.389 ( -5.527 -3.426 0.000) 6.503 1.644 ( 0.266 0.447 0.000) 0.520 1.791 ( -7.388 0.026 0.000) 7.388 2.068 ( 1.988 -3.051 -0.000) 3.641 2.229 ( 6.438 3.284 -0.000) 7.227 2.385 ( 7.298 -4.435 -0.000) 8.539 2.405 ( 1.608 -4.649 -0.000) 4.919 3.045 ( -3.505 -4.549 -0.000) 5.742 3.151 ( 3.866 -7.277 -0.000) 8.240 3.544 ( 2.998 -1.607 -0.000) 3.401 3.624 ( 3.339 -1.468 -0.000) 3.647 3.659 ( 4.524 -4.076 -0.000) 6.090 3.865 ( 10.113 3.009 -0.000) 10.551 4.230 ( 1.365 -2.354 -0.000) 2.721 4.597 ( -1.173 1.940 0.000) 2.267 4.944 ( 2.584 -6.094 -0.000) 6.619 5.375 ( 0.615 -5.425 -0.000) 5.459 6.096 ( -0.524 4.518 0.000) 4.548 14.102 ( 42.873 -2.612 -0.000) 42.952 15.880 ( -0.580 -31.589 -0.000) 31.594 ======================= Grid point 189 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -3.021 3.021 0.000) 4.272 1.284 ( 1.965 -1.965 -0.000) 2.779 1.622 ( -3.494 3.494 0.000) 4.941 1.723 ( 0.410 -0.410 -0.000) 0.580 2.080 ( 2.054 -2.054 -0.000) 2.905 2.351 ( 1.483 -1.483 -0.000) 2.098 2.369 ( 4.280 -4.280 -0.000) 6.053 2.394 ( 3.782 -3.782 -0.000) 5.348 2.934 ( 1.089 -1.089 -0.000) 1.540 3.122 ( 8.978 -8.978 -0.000) 12.696 3.562 ( 3.162 -3.162 -0.000) 4.472 3.645 ( 4.171 -4.171 -0.000) 5.898 3.647 ( 2.228 -2.228 -0.000) 3.151 4.079 ( 2.125 -2.125 -0.000) 3.005 4.156 ( 0.835 -0.835 -0.000) 1.181 4.604 ( -1.454 1.454 0.000) 2.056 4.910 ( 7.254 -7.254 -0.000) 10.259 5.316 ( 4.461 -4.461 -0.000) 6.309 6.142 ( -3.102 3.102 0.000) 4.387 14.810 ( 25.071 -25.071 -0.000) 35.456 15.262 ( 19.773 -19.773 -0.000) 27.963 ======================= Grid point 201 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -0.000 -10.886 -9.682) 14.568 1.167 ( -0.000 -1.743 -5.808) 6.064 1.649 ( 0.000 -6.909 0.434) 6.922 1.662 ( 0.000 -3.095 5.662) 6.453 1.853 ( -0.000 -4.378 -5.522) 7.047 1.951 ( -0.000 -0.795 -0.678) 1.045 1.977 ( -0.000 -5.872 -1.988) 6.199 2.209 ( -0.000 -11.608 -5.608) 12.892 2.291 ( -0.000 3.172 -4.986) 5.910 2.931 ( 0.000 -6.607 6.952) 9.591 3.310 ( -0.000 -3.518 -2.820) 4.509 3.436 ( 0.000 -1.608 2.002) 2.567 3.571 ( 0.000 -2.069 0.781) 2.212 3.662 ( -0.000 2.895 -0.106) 2.897 3.914 ( 0.000 -14.238 7.761) 16.216 4.247 ( 0.000 -19.980 0.557) 19.987 4.778 ( 0.000 0.328 10.968) 10.973 5.445 ( -0.000 10.757 -9.081) 14.078 6.623 ( -0.000 19.478 -10.856) 22.299 12.838 ( -0.000 -5.123 -0.498) 5.147 14.145 ( 0.000 -48.621 5.729) 48.957 ======================= Grid point 202 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 5.541 -5.541 -12.659) 14.888 1.112 ( 10.201 -10.201 -10.523) 17.857 1.536 ( 3.852 -3.852 3.591) 6.525 1.542 ( -1.663 1.663 5.079) 5.597 1.840 ( 5.219 -5.219 -14.272) 16.068 1.912 ( -0.165 0.165 -2.792) 2.801 1.997 ( 5.016 -5.016 -5.559) 9.013 2.068 ( 4.420 -4.420 2.603) 6.771 2.401 ( -9.905 9.905 -1.925) 14.139 2.857 ( 1.959 -1.959 8.926) 9.347 3.268 ( 1.976 -1.976 -3.440) 4.432 3.437 ( 1.821 -1.821 3.050) 3.992 3.518 ( 3.264 -3.264 -0.503) 4.644 3.719 ( 11.889 -11.889 7.859) 18.559 3.799 ( 3.322 -3.322 0.047) 4.698 3.925 ( 9.290 -9.290 0.464) 13.146 4.782 ( -0.263 0.263 11.811) 11.817 5.584 ( -9.740 9.740 -7.067) 15.481 6.888 ( -17.238 17.238 -12.661) 27.470 13.006 ( 13.605 -13.605 -0.011) 19.241 13.371 ( 23.596 -23.596 5.460) 33.814 ======================= Grid point 223 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.000 -4.019 -0.000) 4.019 1.546 ( -0.000 2.331 0.000) 2.331 1.748 ( 0.000 -3.116 -0.000) 3.116 1.897 ( -0.000 5.049 0.000) 5.049 2.023 ( -0.000 0.061 0.000) 0.061 2.180 ( 0.000 -2.637 -0.000) 2.637 2.216 ( 0.000 -0.088 -0.000) 0.088 2.377 ( 0.000 -7.467 -0.000) 7.467 3.158 ( -0.000 2.032 0.000) 2.032 3.308 ( 0.000 -0.279 -0.000) 0.279 3.441 ( -0.000 1.766 0.000) 1.766 3.506 ( 0.000 -1.147 -0.000) 1.147 3.523 ( 0.000 -0.135 -0.000) 0.135 3.595 ( 0.000 -3.533 -0.000) 3.533 4.224 ( 0.000 -4.285 -0.000) 4.285 4.579 ( -0.000 2.552 0.000) 2.552 5.049 ( 0.000 -3.591 -0.000) 3.591 5.480 ( 0.000 -0.660 -0.000) 0.660 5.995 ( -0.000 4.202 0.000) 4.202 13.117 ( 0.000 -1.445 -0.000) 1.445 16.392 ( 0.000 -13.983 -0.000) 13.983 ======================= Grid point 226 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.421 -3.282 -0.000) 3.309 1.550 ( -9.025 -2.925 0.000) 9.487 1.597 ( 3.121 -0.793 -0.000) 3.220 1.954 ( -6.738 -0.608 0.000) 6.765 2.037 ( 0.113 -6.464 -0.000) 6.465 2.085 ( 7.877 2.270 -0.000) 8.197 2.236 ( 5.688 -4.309 -0.000) 7.136 2.323 ( 5.698 -5.583 -0.000) 7.978 3.099 ( -1.655 -5.922 -0.000) 6.149 3.135 ( -1.797 -9.812 -0.000) 9.975 3.495 ( 1.788 -1.831 -0.000) 2.559 3.548 ( 5.643 -1.976 -0.000) 5.979 3.569 ( 1.734 -0.467 -0.000) 1.796 3.644 ( 9.976 1.844 -0.000) 10.145 4.184 ( 2.110 -2.537 -0.000) 3.300 4.616 ( -0.690 1.784 0.000) 1.913 4.918 ( 0.016 -8.834 -0.000) 8.834 5.405 ( -2.331 -3.109 -0.000) 3.885 6.114 ( -0.906 7.423 0.000) 7.478 13.351 ( 27.301 -3.594 -0.000) 27.537 15.892 ( -0.486 -32.747 -0.000) 32.751 ======================= Grid point 228 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 0.798 0.955 0.000) 1.245 1.325 ( -6.416 -2.489 0.000) 6.882 1.640 ( 2.997 -0.526 -0.000) 3.043 1.756 ( -4.657 -3.675 0.000) 5.932 2.016 ( 3.610 -2.038 -0.000) 4.145 2.251 ( 5.626 -3.506 -0.000) 6.629 2.279 ( 8.223 -3.285 -0.000) 8.855 2.313 ( 3.060 -4.222 -0.000) 5.215 2.921 ( 0.167 -7.014 -0.000) 7.016 2.950 ( 6.514 -11.337 -0.000) 13.075 3.498 ( 2.801 -2.669 -0.000) 3.869 3.562 ( 4.023 -4.769 -0.000) 6.239 3.606 ( 1.672 -0.308 -0.000) 1.700 3.935 ( 10.183 3.185 -0.000) 10.669 4.154 ( 1.600 -5.475 -0.000) 5.704 4.629 ( -0.901 1.128 0.000) 1.444 4.731 ( 7.490 -14.529 -0.000) 16.346 5.312 ( -2.832 0.187 0.000) 2.838 6.226 ( -4.801 8.150 0.000) 9.459 14.022 ( 42.340 -5.549 -0.000) 42.702 15.100 ( 2.433 -41.828 -0.000) 41.899 ======================= Grid point 242 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -0.000 -8.569 -12.141) 14.860 1.045 ( -0.000 -13.041 -13.137) 18.511 1.502 ( 0.000 -2.118 1.363) 2.519 1.611 ( 0.000 -1.717 4.849) 5.145 1.732 ( -0.000 -5.670 -18.369) 19.224 1.924 ( -0.000 -0.814 -2.663) 2.784 1.944 ( -0.000 -0.085 -0.284) 0.296 2.025 ( 0.000 -6.232 -0.218) 6.236 2.542 ( -0.000 18.568 -0.935) 18.591 2.843 ( 0.000 -1.065 8.565) 8.630 3.249 ( -0.000 -2.180 -3.331) 3.981 3.409 ( 0.000 -0.952 2.382) 2.565 3.480 ( 0.000 -6.849 0.843) 6.901 3.568 ( 0.000 -18.265 6.263) 19.309 3.708 ( -0.000 1.539 -0.100) 1.542 3.878 ( 0.000 -14.066 0.281) 14.069 4.785 ( 0.000 0.284 12.370) 12.373 5.701 ( -0.000 12.309 -5.266) 13.388 7.107 ( -0.000 26.218 -10.994) 28.430 12.751 ( -0.000 -3.045 -0.602) 3.104 13.203 ( 0.000 -39.884 5.021) 40.198 ======================= Grid point 264 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 -3.761 -0.000) 3.761 1.556 ( 0.000 -1.688 -0.000) 1.688 1.683 ( 0.000 -3.155 -0.000) 3.155 1.962 ( -0.000 1.011 0.000) 1.011 1.998 ( 0.000 -2.864 -0.000) 2.864 2.092 ( 0.000 -5.117 -0.000) 5.117 2.178 ( 0.000 -3.111 -0.000) 3.111 2.231 ( 0.000 -6.395 -0.000) 6.395 3.116 ( 0.000 -6.215 -0.000) 6.215 3.171 ( 0.000 -11.938 -0.000) 11.938 3.475 ( 0.000 -1.837 -0.000) 1.837 3.476 ( 0.000 -0.317 -0.000) 0.317 3.525 ( -0.000 1.945 0.000) 1.945 3.552 ( 0.000 -0.281 -0.000) 0.281 4.162 ( 0.000 -2.857 -0.000) 2.857 4.624 ( -0.000 1.679 0.000) 1.679 4.922 ( 0.000 -9.399 -0.000) 9.399 5.434 ( 0.000 -2.539 -0.000) 2.539 6.124 ( -0.000 8.608 0.000) 8.608 13.058 ( 0.000 -4.141 -0.000) 4.141 15.897 ( 0.000 -33.120 -0.000) 33.120 ======================= Grid point 266 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.549 -0.573 -0.000) 0.793 1.492 ( -8.879 -2.614 0.000) 9.256 1.539 ( 5.807 -4.780 -0.000) 7.521 1.861 ( -4.121 -8.371 -0.000) 9.330 1.965 ( 0.299 -0.602 -0.000) 0.672 2.074 ( 10.413 -3.933 -0.000) 11.131 2.163 ( 2.828 -1.007 -0.000) 3.002 2.211 ( 6.199 -5.340 -0.000) 8.182 2.877 ( 0.905 -13.843 -0.000) 13.873 2.922 ( -0.103 -10.513 -0.000) 10.514 3.451 ( 1.662 -2.303 -0.000) 2.840 3.478 ( 3.816 -3.913 -0.000) 5.466 3.579 ( 0.926 0.953 0.000) 1.329 3.708 ( 10.030 3.561 -0.000) 10.644 4.092 ( 3.191 -7.041 -0.000) 7.730 4.642 ( -0.399 0.681 0.000) 0.789 4.649 ( 1.130 -17.054 -0.000) 17.091 5.386 ( -3.486 1.934 0.000) 3.986 6.321 ( -3.896 12.934 0.000) 13.508 13.261 ( 28.228 -4.912 -0.000) 28.653 15.075 ( 0.473 -44.986 -0.000) 44.989 ======================= Grid point 268 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -0.525 0.525 0.000) 0.743 1.317 ( -3.331 3.331 0.000) 4.711 1.623 ( 4.752 -4.752 -0.000) 6.721 1.641 ( 3.773 -3.773 -0.000) 5.336 1.978 ( 1.638 -1.638 -0.000) 2.317 2.140 ( 4.606 -4.606 -0.000) 6.514 2.216 ( 4.720 -4.720 -0.000) 6.675 2.221 ( 5.209 -5.209 -0.000) 7.367 2.731 ( 8.571 -8.571 -0.000) 12.121 2.783 ( 5.647 -5.647 -0.000) 7.985 3.444 ( 2.380 -2.380 -0.000) 3.365 3.471 ( 3.952 -3.952 -0.000) 5.588 3.602 ( 0.353 -0.353 -0.000) 0.499 3.957 ( 3.770 -3.770 -0.000) 5.331 4.011 ( 6.616 -6.616 -0.000) 9.357 4.411 ( 13.749 -13.749 -0.000) 19.445 4.643 ( -0.354 0.354 0.000) 0.500 5.373 ( -5.022 5.022 0.000) 7.102 6.428 ( -11.040 11.040 0.000) 15.612 13.781 ( 23.231 -23.231 -0.000) 32.853 14.334 ( 24.572 -24.572 -0.000) 34.750 ======================= Grid point 284 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -0.000 -0.000 -13.671) 13.671 0.826 ( -0.000 -0.000 -13.671) 13.671 1.585 ( -0.000 -0.000 -30.463) 30.463 1.593 ( 0.000 0.000 4.539) 4.539 1.593 ( 0.000 0.000 4.539) 4.539 1.932 ( 0.000 0.000 0.150) 0.150 1.944 ( -0.000 -0.000 -0.151) 0.151 1.944 ( -0.000 -0.000 -0.151) 0.151 2.771 ( 0.000 0.000 13.381) 13.381 2.966 ( 0.000 0.000 1.519) 1.519 3.226 ( -0.000 -0.000 -3.511) 3.511 3.226 ( -0.000 -0.000 -3.511) 3.511 3.398 ( 0.000 0.000 2.512) 2.512 3.398 ( 0.000 0.000 2.512) 2.512 3.724 ( -0.000 -0.000 -0.095) 0.095 3.724 ( -0.000 -0.000 -0.095) 0.095 4.788 ( 0.000 0.000 13.044) 13.044 5.850 ( -0.000 -0.000 -2.788) 2.788 7.471 ( -0.000 -0.000 -0.352) 0.352 12.719 ( -0.000 -0.000 -0.641) 0.641 12.719 ( -0.000 -0.000 -0.641) 0.641 ======================= Grid point 306 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.000 -0.971 -0.000) 0.971 1.464 ( 0.000 -7.303 -0.000) 7.303 1.621 ( 0.000 -2.845 -0.000) 2.845 1.892 ( 0.000 -7.705 -0.000) 7.705 1.928 ( 0.000 -3.542 -0.000) 3.542 2.001 ( 0.000 -3.216 -0.000) 3.216 2.117 ( 0.000 -4.818 -0.000) 4.818 2.135 ( 0.000 -0.094 -0.000) 0.094 2.876 ( 0.000 -15.083 -0.000) 15.083 2.923 ( 0.000 -11.569 -0.000) 11.569 3.431 ( 0.000 -3.089 -0.000) 3.089 3.433 ( 0.000 -2.109 -0.000) 2.109 3.569 ( -0.000 1.247 0.000) 1.247 3.594 ( -0.000 3.713 0.000) 3.713 4.057 ( 0.000 -8.158 -0.000) 8.158 4.643 ( 0.000 -17.396 -0.000) 17.396 4.646 ( -0.000 0.473 0.000) 0.473 5.427 ( -0.000 2.541 0.000) 2.541 6.365 ( -0.000 15.009 0.000) 15.009 12.956 ( 0.000 -5.477 -0.000) 5.477 15.071 ( 0.000 -45.631 -0.000) 45.631 ======================= Grid point 308 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.616 4.541 0.000) 4.583 1.415 ( 11.090 -6.635 -0.000) 12.923 1.449 ( -8.064 -1.386 0.000) 8.183 1.643 ( -0.792 -13.303 -0.000) 13.327 1.958 ( 0.214 -0.276 -0.000) 0.349 2.021 ( 8.313 0.488 -0.000) 8.327 2.098 ( 5.869 -5.575 -0.000) 8.095 2.153 ( -0.450 -0.908 -0.000) 1.013 2.625 ( 2.070 -9.235 -0.000) 9.464 2.704 ( 2.171 -9.281 -0.000) 9.531 3.400 ( 2.942 -3.546 -0.000) 4.607 3.405 ( 1.309 -2.029 -0.000) 2.415 3.588 ( 0.899 -0.571 -0.000) 1.065 3.772 ( 9.499 2.030 -0.000) 9.713 3.891 ( 6.300 -11.744 -0.000) 13.327 4.254 ( 2.199 -19.756 -0.000) 19.878 4.646 ( 0.020 -0.184 -0.000) 0.185 5.487 ( -5.115 7.397 0.000) 8.993 6.647 ( -8.994 18.245 0.000) 20.342 13.157 ( 27.963 -5.181 -0.000) 28.439 14.108 ( 3.638 -46.566 -0.000) 46.708 ======================= Grid point 349 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -0.000 4.973 0.000) 4.973 1.275 ( 0.000 -10.135 -0.000) 10.135 1.568 ( 0.000 -2.166 -0.000) 2.166 1.655 ( 0.000 -15.948 -0.000) 15.948 1.894 ( -0.000 1.303 0.000) 1.303 1.960 ( 0.000 -1.014 -0.000) 1.014 2.027 ( 0.000 -3.783 -0.000) 3.783 2.172 ( -0.000 3.186 0.000) 3.186 2.611 ( 0.000 -9.406 -0.000) 9.406 2.684 ( 0.000 -9.687 -0.000) 9.687 3.364 ( 0.000 -3.189 -0.000) 3.189 3.392 ( 0.000 -1.841 -0.000) 1.841 3.576 ( 0.000 -1.304 -0.000) 1.304 3.663 ( -0.000 2.893 0.000) 2.893 3.816 ( 0.000 -14.880 -0.000) 14.880 4.241 ( 0.000 -20.206 -0.000) 20.206 4.645 ( 0.000 -0.409 -0.000) 0.409 5.546 ( -0.000 8.761 0.000) 8.761 6.749 ( -0.000 21.941 0.000) 21.941 12.844 ( 0.000 -5.046 -0.000) 5.046 14.077 ( 0.000 -49.022 -0.000) 49.022 ======================= Grid point 351 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 10.261 -10.261 -0.000) 14.511 1.336 ( 11.201 -11.201 -0.000) 15.841 1.356 ( -4.853 4.853 0.000) 6.864 1.449 ( -2.897 2.897 0.000) 4.097 1.953 ( 0.214 -0.214 -0.000) 0.303 2.000 ( 3.372 -3.372 -0.000) 4.768 2.027 ( 4.036 -4.036 -0.000) 5.708 2.139 ( -1.066 1.066 0.000) 1.507 2.515 ( 1.978 -1.978 -0.000) 2.798 2.623 ( -2.789 2.789 0.000) 3.944 3.338 ( 2.366 -2.366 -0.000) 3.346 3.372 ( 1.115 -1.115 -0.000) 1.578 3.544 ( 3.449 -3.449 -0.000) 4.878 3.615 ( 11.611 -11.611 -0.000) 16.421 3.799 ( 3.291 -3.291 -0.000) 4.654 3.920 ( 9.013 -9.013 -0.000) 12.747 4.639 ( 0.387 -0.387 -0.000) 0.548 5.659 ( -8.106 8.106 0.000) 11.464 7.028 ( -16.590 16.590 0.000) 23.462 13.006 ( 13.321 -13.321 -0.000) 18.839 13.311 ( 23.312 -23.312 -0.000) 32.968 ======================= Grid point 393 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.000 -7.496 -0.000) 7.496 1.258 ( 0.000 -20.123 -0.000) 20.123 1.386 ( -0.000 9.414 0.000) 9.414 1.533 ( 0.000 -1.175 -0.000) 1.175 1.936 ( -0.000 1.191 0.000) 1.191 1.949 ( 0.000 -0.228 -0.000) 0.228 1.967 ( 0.000 -1.970 -0.000) 1.970 2.156 ( 0.000 -6.950 -0.000) 6.950 2.504 ( 0.000 -1.436 -0.000) 1.436 2.700 ( -0.000 13.269 0.000) 13.269 3.308 ( 0.000 -2.000 -0.000) 2.000 3.361 ( 0.000 -1.072 -0.000) 1.072 3.481 ( 0.000 -15.747 -0.000) 15.747 3.491 ( 0.000 -7.211 -0.000) 7.211 3.710 ( -0.000 1.533 0.000) 1.533 3.875 ( 0.000 -13.747 -0.000) 13.747 4.634 ( 0.000 -0.534 -0.000) 0.534 5.756 ( -0.000 10.190 0.000) 10.190 7.221 ( -0.000 21.321 0.000) 21.321 12.759 ( 0.000 -3.000 -0.000) 3.000 13.150 ( 0.000 -37.204 -0.000) 37.204 ======================= Grid point 438 (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 8.55e-05 8.55e-05 8.55e-05 8.55e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -0.000 -0.000 -0.000) 0.000 1.000 ( -0.000 -0.000 -0.000) 0.000 1.521 ( -0.000 -0.000 -0.000) 0.000 1.521 ( -0.000 -0.000 -0.000) 0.000 1.930 ( -0.000 -0.000 -0.000) 0.000 1.947 ( -0.000 -0.000 -0.000) 0.000 1.947 ( -0.000 -0.000 -0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.504 ( -0.000 -0.000 -0.000) 0.000 2.948 ( -0.000 -0.000 -0.000) 0.000 3.287 ( -0.000 -0.000 -0.000) 0.000 3.287 ( -0.000 -0.000 -0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.726 ( -0.000 -0.000 -0.000) 0.000 3.726 ( -0.000 -0.000 -0.000) 0.000 4.628 ( -0.000 -0.000 -0.000) 0.000 5.881 ( -0.000 -0.000 -0.000) 0.000 7.475 ( -0.000 -0.000 -0.000) 0.000 12.727 ( -0.000 -0.000 -0.000) 0.000 12.727 ( -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 10.0 275.006 275.006 486.496 0.000 0.000 -0.000 3/15246 20.0 44.494 44.494 46.406 0.000 0.000 -0.000 3/15246 30.0 20.341 20.341 18.701 0.000 0.000 -0.000 3/15246 40.0 12.763 12.763 11.102 0.000 0.000 -0.000 3/15246 50.0 9.366 9.366 7.847 0.000 0.000 -0.000 3/15246 60.0 7.480 7.480 6.093 0.000 0.000 -0.000 3/15246 70.0 6.279 6.279 5.005 0.000 0.000 -0.000 3/15246 80.0 5.442 5.442 4.262 0.000 0.000 -0.000 3/15246 90.0 4.821 4.821 3.721 0.000 0.000 -0.000 3/15246 100.0 4.340 4.340 3.307 0.000 0.000 -0.000 3/15246 110.0 3.956 3.956 2.979 0.000 0.000 -0.000 3/15246 120.0 3.641 3.641 2.712 0.000 0.000 -0.000 3/15246 130.0 3.378 3.378 2.490 0.000 0.000 -0.000 3/15246 140.0 3.155 3.155 2.302 0.000 0.000 -0.000 3/15246 150.0 2.963 2.963 2.141 0.000 0.000 -0.000 3/15246 160.0 2.796 2.796 2.002 0.000 0.000 -0.000 3/15246 170.0 2.649 2.649 1.880 0.000 0.000 -0.000 3/15246 180.0 2.517 2.517 1.772 0.000 0.000 -0.000 3/15246 190.0 2.400 2.400 1.675 0.000 0.000 -0.000 3/15246 200.0 2.294 2.294 1.589 0.000 0.000 -0.000 3/15246 210.0 2.197 2.197 1.512 0.000 0.000 -0.000 3/15246 220.0 2.109 2.109 1.441 0.000 0.000 -0.000 3/15246 230.0 2.027 2.027 1.377 0.000 0.000 -0.000 3/15246 240.0 1.952 1.952 1.319 0.000 0.000 -0.000 3/15246 250.0 1.883 1.883 1.265 0.000 0.000 -0.000 3/15246 260.0 1.818 1.818 1.215 0.000 0.000 -0.000 3/15246 270.0 1.758 1.758 1.170 0.000 0.000 -0.000 3/15246 280.0 1.702 1.702 1.127 0.000 0.000 -0.000 3/15246 290.0 1.649 1.649 1.088 0.000 0.000 -0.000 3/15246 300.0 1.599 1.599 1.051 0.000 0.000 -0.000 3/15246 310.0 1.553 1.553 1.017 0.000 0.000 -0.000 3/15246 320.0 1.508 1.508 0.985 0.000 0.000 -0.000 3/15246 330.0 1.467 1.467 0.954 0.000 0.000 -0.000 3/15246 340.0 1.427 1.427 0.926 0.000 0.000 -0.000 3/15246 350.0 1.390 1.390 0.899 0.000 0.000 -0.000 3/15246 360.0 1.354 1.354 0.874 0.000 0.000 -0.000 3/15246 370.0 1.320 1.320 0.850 0.000 0.000 -0.000 3/15246 380.0 1.288 1.288 0.828 0.000 0.000 -0.000 3/15246 390.0 1.258 1.258 0.806 0.000 0.000 -0.000 3/15246 400.0 1.228 1.228 0.786 0.000 0.000 -0.000 3/15246 410.0 1.200 1.200 0.767 0.000 0.000 -0.000 3/15246 420.0 1.174 1.174 0.748 0.000 0.000 -0.000 3/15246 430.0 1.148 1.148 0.731 0.000 0.000 -0.000 3/15246 440.0 1.124 1.124 0.714 0.000 0.000 -0.000 3/15246 450.0 1.100 1.100 0.698 0.000 0.000 -0.000 3/15246 460.0 1.077 1.077 0.683 0.000 0.000 -0.000 3/15246 470.0 1.056 1.056 0.668 0.000 0.000 -0.000 3/15246 480.0 1.035 1.035 0.654 0.000 0.000 -0.000 3/15246 490.0 1.015 1.015 0.641 0.000 0.000 -0.000 3/15246 500.0 0.996 0.996 0.628 0.000 0.000 -0.000 3/15246 510.0 0.977 0.977 0.616 0.000 0.000 -0.000 3/15246 520.0 0.959 0.959 0.604 0.000 0.000 -0.000 3/15246 530.0 0.942 0.942 0.592 0.000 0.000 -0.000 3/15246 540.0 0.925 0.925 0.581 0.000 0.000 -0.000 3/15246 550.0 0.909 0.909 0.571 0.000 0.000 -0.000 3/15246 560.0 0.893 0.893 0.560 0.000 0.000 -0.000 3/15246 570.0 0.878 0.878 0.551 0.000 0.000 -0.000 3/15246 580.0 0.864 0.864 0.541 0.000 0.000 -0.000 3/15246 590.0 0.850 0.850 0.532 0.000 0.000 -0.000 3/15246 600.0 0.836 0.836 0.523 0.000 0.000 -0.000 3/15246 610.0 0.823 0.823 0.514 0.000 0.000 -0.000 3/15246 620.0 0.810 0.810 0.506 0.000 0.000 -0.000 3/15246 630.0 0.798 0.798 0.498 0.000 0.000 -0.000 3/15246 640.0 0.786 0.786 0.490 0.000 0.000 -0.000 3/15246 650.0 0.774 0.774 0.483 0.000 0.000 -0.000 3/15246 660.0 0.763 0.763 0.475 0.000 0.000 -0.000 3/15246 670.0 0.752 0.752 0.468 0.000 0.000 -0.000 3/15246 680.0 0.741 0.741 0.461 0.000 0.000 -0.000 3/15246 690.0 0.730 0.730 0.455 0.000 0.000 -0.000 3/15246 700.0 0.720 0.720 0.448 0.000 0.000 -0.000 3/15246 710.0 0.710 0.710 0.442 0.000 0.000 -0.000 3/15246 720.0 0.701 0.701 0.436 0.000 0.000 -0.000 3/15246 730.0 0.691 0.691 0.430 0.000 0.000 -0.000 3/15246 740.0 0.682 0.682 0.424 0.000 0.000 -0.000 3/15246 750.0 0.673 0.673 0.418 0.000 0.000 -0.000 3/15246 760.0 0.665 0.665 0.413 0.000 0.000 -0.000 3/15246 770.0 0.656 0.656 0.407 0.000 0.000 -0.000 3/15246 780.0 0.648 0.648 0.402 0.000 0.000 -0.000 3/15246 790.0 0.640 0.640 0.397 0.000 0.000 -0.000 3/15246 800.0 0.632 0.632 0.392 0.000 0.000 -0.000 3/15246 810.0 0.625 0.625 0.387 0.000 0.000 -0.000 3/15246 820.0 0.617 0.617 0.382 0.000 0.000 -0.000 3/15246 830.0 0.610 0.610 0.378 0.000 0.000 -0.000 3/15246 840.0 0.603 0.603 0.373 0.000 0.000 -0.000 3/15246 850.0 0.596 0.596 0.369 0.000 0.000 -0.000 3/15246 860.0 0.589 0.589 0.365 0.000 0.000 -0.000 3/15246 870.0 0.582 0.582 0.360 0.000 0.000 -0.000 3/15246 880.0 0.576 0.576 0.356 0.000 0.000 -0.000 3/15246 890.0 0.570 0.570 0.352 0.000 0.000 -0.000 3/15246 900.0 0.563 0.563 0.348 0.000 0.000 -0.000 3/15246 910.0 0.557 0.557 0.344 0.000 0.000 -0.000 3/15246 920.0 0.551 0.551 0.341 0.000 0.000 -0.000 3/15246 930.0 0.546 0.546 0.337 0.000 0.000 -0.000 3/15246 940.0 0.540 0.540 0.333 0.000 0.000 -0.000 3/15246 950.0 0.534 0.534 0.330 0.000 0.000 -0.000 3/15246 960.0 0.529 0.529 0.327 0.000 0.000 -0.000 3/15246 970.0 0.523 0.523 0.323 0.000 0.000 -0.000 3/15246 980.0 0.518 0.518 0.320 0.000 0.000 -0.000 3/15246 990.0 0.513 0.513 0.317 0.000 0.000 -0.000 3/15246 1000.0 0.508 0.508 0.313 0.000 0.000 -0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:35:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|