----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:58:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 768 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.154330885949959 0.000000000000000 0.000000000000000 b -2.077165442974980 3.597756082958978 0.000000000000000 c 0.000000000000000 0.000000000000000 6.845551460000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 *3 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 4 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.154330885949959 0.000000000000000 0.000000000000000 b -2.077165442974980 3.597756082958978 0.000000000000000 c 0.000000000000000 0.000000000000000 6.845551460000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 *3 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 > 3 4 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.617323543799834 0.000000000000000 0.000000000000000 b -8.308661771899921 14.391024331835911 0.000000000000000 c 0.000000000000000 0.000000000000000 13.691102920000001 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 7 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 9 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 10 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 11 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 13 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 14 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 15 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 18 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 19 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 22 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 24 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 26 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 27 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 28 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 29 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 30 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 31 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 2 34 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 2 35 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 36 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 2 37 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 2 38 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 2 39 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 2 40 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 2 41 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 2 42 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 2 43 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 2 44 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 2 45 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 2 46 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 2 47 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 2 48 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 2 49 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 2 50 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 2 51 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 52 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 2 53 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 2 54 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 2 55 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 2 56 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 2 57 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 58 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 2 59 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 2 60 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 2 61 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 2 62 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 2 63 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 2 64 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 2 *65 I 0.08333333333333 0.16666666666667 0.12500000000000 126.904 > 3 66 I 0.33333333333333 0.16666666666667 0.12500000000000 126.904 > 3 67 I 0.58333333333333 0.16666666666667 0.12500000000000 126.904 > 3 68 I 0.83333333333333 0.16666666666667 0.12500000000000 126.904 > 3 69 I 0.08333333333333 0.41666666666667 0.12500000000000 126.904 > 3 70 I 0.33333333333333 0.41666666666667 0.12500000000000 126.904 > 3 71 I 0.58333333333333 0.41666666666667 0.12500000000000 126.904 > 3 72 I 0.83333333333333 0.41666666666667 0.12500000000000 126.904 > 3 73 I 0.08333333333333 0.66666666666667 0.12500000000000 126.904 > 3 74 I 0.33333333333333 0.66666666666667 0.12500000000000 126.904 > 3 75 I 0.58333333333333 0.66666666666667 0.12500000000000 126.904 > 3 76 I 0.83333333333333 0.66666666666667 0.12500000000000 126.904 > 3 77 I 0.08333333333333 0.91666666666667 0.12500000000000 126.904 > 3 78 I 0.33333333333333 0.91666666666667 0.12500000000000 126.904 > 3 79 I 0.58333333333333 0.91666666666667 0.12500000000000 126.904 > 3 80 I 0.83333333333333 0.91666666666667 0.12500000000000 126.904 > 3 81 I 0.08333333333333 0.16666666666667 0.62500000000000 126.904 > 3 82 I 0.33333333333333 0.16666666666667 0.62500000000000 126.904 > 3 83 I 0.58333333333333 0.16666666666667 0.62500000000000 126.904 > 3 84 I 0.83333333333333 0.16666666666667 0.62500000000000 126.904 > 3 85 I 0.08333333333333 0.41666666666667 0.62500000000000 126.904 > 3 86 I 0.33333333333333 0.41666666666667 0.62500000000000 126.904 > 3 87 I 0.58333333333333 0.41666666666667 0.62500000000000 126.904 > 3 88 I 0.83333333333333 0.41666666666667 0.62500000000000 126.904 > 3 89 I 0.08333333333333 0.66666666666667 0.62500000000000 126.904 > 3 90 I 0.33333333333333 0.66666666666667 0.62500000000000 126.904 > 3 91 I 0.58333333333333 0.66666666666667 0.62500000000000 126.904 > 3 92 I 0.83333333333333 0.66666666666667 0.62500000000000 126.904 > 3 93 I 0.08333333333333 0.91666666666667 0.62500000000000 126.904 > 3 94 I 0.33333333333333 0.91666666666667 0.62500000000000 126.904 > 3 95 I 0.58333333333333 0.91666666666667 0.62500000000000 126.904 > 3 96 I 0.83333333333333 0.91666666666667 0.62500000000000 126.904 > 3 97 I 0.16666666666667 0.08333333333333 0.37500000000000 126.904 > 4 98 I 0.41666666666667 0.08333333333333 0.37500000000000 126.904 > 4 99 I 0.66666666666667 0.08333333333333 0.37500000000000 126.904 > 4 100 I 0.91666666666667 0.08333333333333 0.37500000000000 126.904 > 4 101 I 0.16666666666667 0.33333333333333 0.37500000000000 126.904 > 4 102 I 0.41666666666667 0.33333333333333 0.37500000000000 126.904 > 4 103 I 0.66666666666667 0.33333333333333 0.37500000000000 126.904 > 4 104 I 0.91666666666667 0.33333333333333 0.37500000000000 126.904 > 4 105 I 0.16666666666667 0.58333333333333 0.37500000000000 126.904 > 4 106 I 0.41666666666667 0.58333333333333 0.37500000000000 126.904 > 4 107 I 0.66666666666667 0.58333333333333 0.37500000000000 126.904 > 4 108 I 0.91666666666667 0.58333333333333 0.37500000000000 126.904 > 4 109 I 0.16666666666667 0.83333333333333 0.37500000000000 126.904 > 4 110 I 0.41666666666667 0.83333333333333 0.37500000000000 126.904 > 4 111 I 0.66666666666667 0.83333333333333 0.37500000000000 126.904 > 4 112 I 0.91666666666667 0.83333333333333 0.37500000000000 126.904 > 4 113 I 0.16666666666667 0.08333333333333 0.87500000000000 126.904 > 4 114 I 0.41666666666667 0.08333333333333 0.87500000000000 126.904 > 4 115 I 0.66666666666667 0.08333333333333 0.87500000000000 126.904 > 4 116 I 0.91666666666667 0.08333333333333 0.87500000000000 126.904 > 4 117 I 0.16666666666667 0.33333333333333 0.87500000000000 126.904 > 4 118 I 0.41666666666667 0.33333333333333 0.87500000000000 126.904 > 4 119 I 0.66666666666667 0.33333333333333 0.87500000000000 126.904 > 4 120 I 0.91666666666667 0.33333333333333 0.87500000000000 126.904 > 4 121 I 0.16666666666667 0.58333333333333 0.87500000000000 126.904 > 4 122 I 0.41666666666667 0.58333333333333 0.87500000000000 126.904 > 4 123 I 0.66666666666667 0.58333333333333 0.87500000000000 126.904 > 4 124 I 0.91666666666667 0.58333333333333 0.87500000000000 126.904 > 4 125 I 0.16666666666667 0.83333333333333 0.87500000000000 126.904 > 4 126 I 0.41666666666667 0.83333333333333 0.87500000000000 126.904 > 4 127 I 0.66666666666667 0.83333333333333 0.87500000000000 126.904 > 4 128 I 0.91666666666667 0.83333333333333 0.87500000000000 126.904 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4451580 0.0000000 0.0000000 0.0000000 4.4451580 0.0000000 0.0000000 0.0000000 4.4148328 -------------------------- Born effective charges -------------------------- 1 Li 1.2900481 0.0000000 0.0000000 0.0000000 1.2900481 0.0000000 0.0000000 0.0000000 1.3027258 2 Li 1.2900481 0.0000000 0.0000000 0.0000000 1.2900481 0.0000000 0.0000000 0.0000000 1.3027258 3 I -1.2900481 -0.0000000 0.0000000 0.0000000 -1.2900481 0.0000000 0.0000000 0.0000000 -1.3027258 4 I -1.2900481 -0.0000000 0.0000000 0.0000000 -1.2900481 0.0000000 0.0000000 0.0000000 -1.3027258 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 2856/2856 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 141 Number of blocks in projector: 112 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 36 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 35 Use standard eigh solver. Tree of FC basis block matrices: - (141, 137), data: False |-- (35, 33), data: True |-- (36, 36), data: True |-- (70, 68), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.148 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.158 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 2856/2856 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 141 Number of blocks in projector: 112 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 70 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 36 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 35 Use standard eigh solver. Tree of FC basis block matrices: - (141, 137), data: False |-- (35, 33), data: True |-- (36, 36), data: True |-- (70, 68), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:58:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:58:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.154330885949959 0.000000000000000 0.000000000000000 b -2.077165442974980 3.597756082958978 0.000000000000000 c 0.000000000000000 0.000000000000000 6.845551460000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 4 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.617323543799834 0.000000000000000 0.000000000000000 b -8.308661771899921 14.391024331835911 0.000000000000000 c 0.000000000000000 0.000000000000000 13.691102920000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 7 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 9 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 10 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 11 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 13 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 14 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 15 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 18 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 19 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 22 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 24 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 26 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 27 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 28 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 29 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 30 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 31 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 33 34 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 33 35 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 33 36 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 33 37 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 33 38 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 33 39 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 33 40 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 33 41 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 33 42 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 33 43 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 33 44 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 33 45 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 33 46 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 33 47 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 33 48 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 33 49 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 33 50 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 33 51 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 33 52 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 33 53 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 33 54 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 33 55 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 33 56 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 33 57 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 33 58 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 33 59 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 33 60 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 33 61 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 33 62 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 33 63 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 33 64 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 33 65 I 0.08333333333333 0.16666666666667 0.12500000000000 126.904 > 65 66 I 0.33333333333333 0.16666666666667 0.12500000000000 126.904 > 65 67 I 0.58333333333333 0.16666666666667 0.12500000000000 126.904 > 65 68 I 0.83333333333333 0.16666666666667 0.12500000000000 126.904 > 65 69 I 0.08333333333333 0.41666666666667 0.12500000000000 126.904 > 65 70 I 0.33333333333333 0.41666666666667 0.12500000000000 126.904 > 65 71 I 0.58333333333333 0.41666666666667 0.12500000000000 126.904 > 65 72 I 0.83333333333333 0.41666666666667 0.12500000000000 126.904 > 65 73 I 0.08333333333333 0.66666666666667 0.12500000000000 126.904 > 65 74 I 0.33333333333333 0.66666666666667 0.12500000000000 126.904 > 65 75 I 0.58333333333333 0.66666666666667 0.12500000000000 126.904 > 65 76 I 0.83333333333333 0.66666666666667 0.12500000000000 126.904 > 65 77 I 0.08333333333333 0.91666666666667 0.12500000000000 126.904 > 65 78 I 0.33333333333333 0.91666666666667 0.12500000000000 126.904 > 65 79 I 0.58333333333333 0.91666666666667 0.12500000000000 126.904 > 65 80 I 0.83333333333333 0.91666666666667 0.12500000000000 126.904 > 65 81 I 0.08333333333333 0.16666666666667 0.62500000000000 126.904 > 65 82 I 0.33333333333333 0.16666666666667 0.62500000000000 126.904 > 65 83 I 0.58333333333333 0.16666666666667 0.62500000000000 126.904 > 65 84 I 0.83333333333333 0.16666666666667 0.62500000000000 126.904 > 65 85 I 0.08333333333333 0.41666666666667 0.62500000000000 126.904 > 65 86 I 0.33333333333333 0.41666666666667 0.62500000000000 126.904 > 65 87 I 0.58333333333333 0.41666666666667 0.62500000000000 126.904 > 65 88 I 0.83333333333333 0.41666666666667 0.62500000000000 126.904 > 65 89 I 0.08333333333333 0.66666666666667 0.62500000000000 126.904 > 65 90 I 0.33333333333333 0.66666666666667 0.62500000000000 126.904 > 65 91 I 0.58333333333333 0.66666666666667 0.62500000000000 126.904 > 65 92 I 0.83333333333333 0.66666666666667 0.62500000000000 126.904 > 65 93 I 0.08333333333333 0.91666666666667 0.62500000000000 126.904 > 65 94 I 0.33333333333333 0.91666666666667 0.62500000000000 126.904 > 65 95 I 0.58333333333333 0.91666666666667 0.62500000000000 126.904 > 65 96 I 0.83333333333333 0.91666666666667 0.62500000000000 126.904 > 65 97 I 0.16666666666667 0.08333333333333 0.37500000000000 126.904 > 97 98 I 0.41666666666667 0.08333333333333 0.37500000000000 126.904 > 97 99 I 0.66666666666667 0.08333333333333 0.37500000000000 126.904 > 97 100 I 0.91666666666667 0.08333333333333 0.37500000000000 126.904 > 97 101 I 0.16666666666667 0.33333333333333 0.37500000000000 126.904 > 97 102 I 0.41666666666667 0.33333333333333 0.37500000000000 126.904 > 97 103 I 0.66666666666667 0.33333333333333 0.37500000000000 126.904 > 97 104 I 0.91666666666667 0.33333333333333 0.37500000000000 126.904 > 97 105 I 0.16666666666667 0.58333333333333 0.37500000000000 126.904 > 97 106 I 0.41666666666667 0.58333333333333 0.37500000000000 126.904 > 97 107 I 0.66666666666667 0.58333333333333 0.37500000000000 126.904 > 97 108 I 0.91666666666667 0.58333333333333 0.37500000000000 126.904 > 97 109 I 0.16666666666667 0.83333333333333 0.37500000000000 126.904 > 97 110 I 0.41666666666667 0.83333333333333 0.37500000000000 126.904 > 97 111 I 0.66666666666667 0.83333333333333 0.37500000000000 126.904 > 97 112 I 0.91666666666667 0.83333333333333 0.37500000000000 126.904 > 97 113 I 0.16666666666667 0.08333333333333 0.87500000000000 126.904 > 97 114 I 0.41666666666667 0.08333333333333 0.87500000000000 126.904 > 97 115 I 0.66666666666667 0.08333333333333 0.87500000000000 126.904 > 97 116 I 0.91666666666667 0.08333333333333 0.87500000000000 126.904 > 97 117 I 0.16666666666667 0.33333333333333 0.87500000000000 126.904 > 97 118 I 0.41666666666667 0.33333333333333 0.87500000000000 126.904 > 97 119 I 0.66666666666667 0.33333333333333 0.87500000000000 126.904 > 97 120 I 0.91666666666667 0.33333333333333 0.87500000000000 126.904 > 97 121 I 0.16666666666667 0.58333333333333 0.87500000000000 126.904 > 97 122 I 0.41666666666667 0.58333333333333 0.87500000000000 126.904 > 97 123 I 0.66666666666667 0.58333333333333 0.87500000000000 126.904 > 97 124 I 0.91666666666667 0.58333333333333 0.87500000000000 126.904 > 97 125 I 0.16666666666667 0.83333333333333 0.87500000000000 126.904 > 97 126 I 0.41666666666667 0.83333333333333 0.87500000000000 126.904 > 97 127 I 0.66666666666667 0.83333333333333 0.87500000000000 126.904 > 97 128 I 0.91666666666667 0.83333333333333 0.87500000000000 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4451580 0.0000000 0.0000000 0.0000000 4.4451580 0.0000000 0.0000000 0.0000000 4.4148328 -------------------------- Born effective charges -------------------------- 1 Li 1.2900481 0.0000000 0.0000000 0.0000000 1.2900481 0.0000000 0.0000000 0.0000000 1.3027258 2 Li 1.2900481 0.0000000 0.0000000 0.0000000 1.2900481 0.0000000 0.0000000 0.0000000 1.3027258 3 I -1.2900481 -0.0000000 0.0000000 0.0000000 -1.2900481 0.0000000 0.0000000 0.0000000 -1.3027258 4 I -1.2900481 -0.0000000 0.0000000 0.0000000 -1.2900481 0.0000000 0.0000000 0.0000000 -1.3027258 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xyy) 0.00000003 (xyy) 0.00000003 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:58:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:58:58]------------------------- 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): [4 4 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.154330885949959 0.000000000000000 0.000000000000000 b -2.077165442974980 3.597756082958978 0.000000000000000 c 0.000000000000000 0.000000000000000 6.845551460000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 I 0.33333333333333 0.66666666666667 0.25000000000000 126.904 4 I 0.66666666666667 0.33333333333333 0.75000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.617323543799834 0.000000000000000 0.000000000000000 b -8.308661771899921 14.391024331835911 0.000000000000000 c 0.000000000000000 0.000000000000000 13.691102920000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 1 6 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 1 7 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 1 8 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 1 9 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 10 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 11 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 12 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 13 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 1 14 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 1 15 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 1 16 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 1 17 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 18 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 1 19 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 1 22 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 1 24 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 26 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 1 27 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 28 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 1 29 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 1 30 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 1 31 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 1 32 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 1 33 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 33 34 Li 0.25000000000000 0.00000000000000 0.25000000000000 6.941 > 33 35 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 33 36 Li 0.75000000000000 0.00000000000000 0.25000000000000 6.941 > 33 37 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 33 38 Li 0.25000000000000 0.25000000000000 0.25000000000000 6.941 > 33 39 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 33 40 Li 0.75000000000000 0.25000000000000 0.25000000000000 6.941 > 33 41 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 33 42 Li 0.25000000000000 0.50000000000000 0.25000000000000 6.941 > 33 43 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 33 44 Li 0.75000000000000 0.50000000000000 0.25000000000000 6.941 > 33 45 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 33 46 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 33 47 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 33 48 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 33 49 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 33 50 Li 0.25000000000000 0.00000000000000 0.75000000000000 6.941 > 33 51 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 33 52 Li 0.75000000000000 0.00000000000000 0.75000000000000 6.941 > 33 53 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 33 54 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 33 55 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 33 56 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 33 57 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 33 58 Li 0.25000000000000 0.50000000000000 0.75000000000000 6.941 > 33 59 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 33 60 Li 0.75000000000000 0.50000000000000 0.75000000000000 6.941 > 33 61 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 33 62 Li 0.25000000000000 0.75000000000000 0.75000000000000 6.941 > 33 63 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 33 64 Li 0.75000000000000 0.75000000000000 0.75000000000000 6.941 > 33 65 I 0.08333333333333 0.16666666666667 0.12500000000000 126.904 > 65 66 I 0.33333333333333 0.16666666666667 0.12500000000000 126.904 > 65 67 I 0.58333333333333 0.16666666666667 0.12500000000000 126.904 > 65 68 I 0.83333333333333 0.16666666666667 0.12500000000000 126.904 > 65 69 I 0.08333333333333 0.41666666666667 0.12500000000000 126.904 > 65 70 I 0.33333333333333 0.41666666666667 0.12500000000000 126.904 > 65 71 I 0.58333333333333 0.41666666666667 0.12500000000000 126.904 > 65 72 I 0.83333333333333 0.41666666666667 0.12500000000000 126.904 > 65 73 I 0.08333333333333 0.66666666666667 0.12500000000000 126.904 > 65 74 I 0.33333333333333 0.66666666666667 0.12500000000000 126.904 > 65 75 I 0.58333333333333 0.66666666666667 0.12500000000000 126.904 > 65 76 I 0.83333333333333 0.66666666666667 0.12500000000000 126.904 > 65 77 I 0.08333333333333 0.91666666666667 0.12500000000000 126.904 > 65 78 I 0.33333333333333 0.91666666666667 0.12500000000000 126.904 > 65 79 I 0.58333333333333 0.91666666666667 0.12500000000000 126.904 > 65 80 I 0.83333333333333 0.91666666666667 0.12500000000000 126.904 > 65 81 I 0.08333333333333 0.16666666666667 0.62500000000000 126.904 > 65 82 I 0.33333333333333 0.16666666666667 0.62500000000000 126.904 > 65 83 I 0.58333333333333 0.16666666666667 0.62500000000000 126.904 > 65 84 I 0.83333333333333 0.16666666666667 0.62500000000000 126.904 > 65 85 I 0.08333333333333 0.41666666666667 0.62500000000000 126.904 > 65 86 I 0.33333333333333 0.41666666666667 0.62500000000000 126.904 > 65 87 I 0.58333333333333 0.41666666666667 0.62500000000000 126.904 > 65 88 I 0.83333333333333 0.41666666666667 0.62500000000000 126.904 > 65 89 I 0.08333333333333 0.66666666666667 0.62500000000000 126.904 > 65 90 I 0.33333333333333 0.66666666666667 0.62500000000000 126.904 > 65 91 I 0.58333333333333 0.66666666666667 0.62500000000000 126.904 > 65 92 I 0.83333333333333 0.66666666666667 0.62500000000000 126.904 > 65 93 I 0.08333333333333 0.91666666666667 0.62500000000000 126.904 > 65 94 I 0.33333333333333 0.91666666666667 0.62500000000000 126.904 > 65 95 I 0.58333333333333 0.91666666666667 0.62500000000000 126.904 > 65 96 I 0.83333333333333 0.91666666666667 0.62500000000000 126.904 > 65 97 I 0.16666666666667 0.08333333333333 0.37500000000000 126.904 > 97 98 I 0.41666666666667 0.08333333333333 0.37500000000000 126.904 > 97 99 I 0.66666666666667 0.08333333333333 0.37500000000000 126.904 > 97 100 I 0.91666666666667 0.08333333333333 0.37500000000000 126.904 > 97 101 I 0.16666666666667 0.33333333333333 0.37500000000000 126.904 > 97 102 I 0.41666666666667 0.33333333333333 0.37500000000000 126.904 > 97 103 I 0.66666666666667 0.33333333333333 0.37500000000000 126.904 > 97 104 I 0.91666666666667 0.33333333333333 0.37500000000000 126.904 > 97 105 I 0.16666666666667 0.58333333333333 0.37500000000000 126.904 > 97 106 I 0.41666666666667 0.58333333333333 0.37500000000000 126.904 > 97 107 I 0.66666666666667 0.58333333333333 0.37500000000000 126.904 > 97 108 I 0.91666666666667 0.58333333333333 0.37500000000000 126.904 > 97 109 I 0.16666666666667 0.83333333333333 0.37500000000000 126.904 > 97 110 I 0.41666666666667 0.83333333333333 0.37500000000000 126.904 > 97 111 I 0.66666666666667 0.83333333333333 0.37500000000000 126.904 > 97 112 I 0.91666666666667 0.83333333333333 0.37500000000000 126.904 > 97 113 I 0.16666666666667 0.08333333333333 0.87500000000000 126.904 > 97 114 I 0.41666666666667 0.08333333333333 0.87500000000000 126.904 > 97 115 I 0.66666666666667 0.08333333333333 0.87500000000000 126.904 > 97 116 I 0.91666666666667 0.08333333333333 0.87500000000000 126.904 > 97 117 I 0.16666666666667 0.33333333333333 0.87500000000000 126.904 > 97 118 I 0.41666666666667 0.33333333333333 0.87500000000000 126.904 > 97 119 I 0.66666666666667 0.33333333333333 0.87500000000000 126.904 > 97 120 I 0.91666666666667 0.33333333333333 0.87500000000000 126.904 > 97 121 I 0.16666666666667 0.58333333333333 0.87500000000000 126.904 > 97 122 I 0.41666666666667 0.58333333333333 0.87500000000000 126.904 > 97 123 I 0.66666666666667 0.58333333333333 0.87500000000000 126.904 > 97 124 I 0.91666666666667 0.58333333333333 0.87500000000000 126.904 > 97 125 I 0.16666666666667 0.83333333333333 0.87500000000000 126.904 > 97 126 I 0.41666666666667 0.83333333333333 0.87500000000000 126.904 > 97 127 I 0.66666666666667 0.83333333333333 0.87500000000000 126.904 > 97 128 I 0.91666666666667 0.83333333333333 0.87500000000000 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4451580 0.0000000 0.0000000 0.0000000 4.4451580 0.0000000 0.0000000 0.0000000 4.4148328 -------------------------- Born effective charges -------------------------- 1 Li 1.2900481 0.0000000 0.0000000 0.0000000 1.2900481 0.0000000 0.0000000 0.0000000 1.3027258 2 Li 1.2900481 0.0000000 0.0000000 0.0000000 1.2900481 0.0000000 0.0000000 0.0000000 1.3027258 3 I -1.2900481 -0.0000000 0.0000000 0.0000000 -1.2900481 0.0000000 0.0000000 0.0000000 -1.3027258 4 I -1.2900481 -0.0000000 0.0000000 0.0000000 -1.2900481 0.0000000 0.0000000 0.0000000 -1.3027258 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xyy) 0.00000003 (xyy) 0.00000003 (xyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 7 ] 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: 0.89, Number of G-points: 313, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 96 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 1.796 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 10.154 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 13.840 7.991 0.000) 15.982 0.329 ( 14.145 8.167 0.000) 16.333 0.618 ( 26.386 15.234 0.000) 30.468 1.811 ( 1.228 0.709 0.000) 1.418 1.865 ( 5.794 3.345 0.000) 6.690 2.652 ( -2.862 -1.653 0.000) 3.305 4.926 ( 1.183 0.683 0.000) 1.366 4.933 ( 2.712 1.566 0.000) 3.131 4.953 ( 1.832 1.058 0.000) 2.115 5.553 ( -2.126 -1.227 0.000) 2.454 8.945 ( -1.875 -1.083 0.000) 2.165 9.951 ( -16.790 -9.694 0.000) 19.388 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 13.159 7.597 0.000) 15.195 0.644 ( 13.166 7.601 0.000) 15.203 1.198 ( 24.037 13.878 0.000) 27.755 1.845 ( 1.641 0.947 0.000) 1.895 2.038 ( 8.677 5.010 0.000) 10.019 2.561 ( -4.932 -2.847 0.000) 5.695 4.934 ( 0.051 0.029 0.000) 0.059 5.021 ( 4.852 2.801 0.000) 5.602 5.037 ( 4.727 2.729 0.000) 5.458 5.485 ( -3.684 -2.127 0.000) 4.254 8.794 ( -14.985 -8.652 0.000) 17.304 9.504 ( -17.269 -9.970 0.000) 19.940 ======================= Grid point 3 (4/96) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 12.143 7.011 0.000) 14.022 0.929 ( 11.690 6.749 0.000) 13.499 1.711 ( 20.578 11.881 0.000) 23.761 1.877 ( 0.957 0.552 0.000) 1.105 2.236 ( 8.106 4.680 0.000) 9.360 2.434 ( -5.998 -3.463 0.000) 6.926 4.934 ( -0.005 -0.003 0.000) 0.005 5.148 ( 5.992 3.459 0.000) 6.919 5.152 ( 5.046 2.913 0.000) 5.827 5.391 ( -4.306 -2.486 0.000) 4.973 8.187 ( -34.225 -19.760 0.000) 39.519 9.299 ( -2.713 -1.566 0.000) 3.132 ======================= Grid point 4 (5/96) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 9.927 5.731 0.000) 11.463 1.186 ( 10.923 6.306 0.000) 12.612 1.883 ( -0.508 -0.294 0.000) 0.587 2.134 ( 15.977 9.224 0.000) 18.449 2.292 ( -6.343 -3.662 0.000) 7.324 2.393 ( 5.496 3.173 0.000) 6.346 4.935 ( 0.018 0.011 0.000) 0.021 5.260 ( 4.271 2.466 0.000) 4.932 5.287 ( 5.932 3.425 0.000) 6.850 5.295 ( -3.958 -2.285 0.000) 4.571 7.399 ( -32.095 -18.530 0.000) 37.060 9.282 ( 0.309 0.178 0.000) 0.357 ======================= Grid point 5 (6/96) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 8.113 4.684 0.000) 9.368 1.422 ( 9.610 5.548 0.000) 11.097 1.852 ( -2.182 -1.260 0.000) 2.520 2.145 ( -6.427 -3.710 0.000) 7.421 2.397 ( 5.084 2.935 0.000) 5.870 2.527 ( 8.063 4.655 0.000) 9.310 4.935 ( 0.050 0.029 0.000) 0.057 5.215 ( -2.905 -1.677 0.000) 3.354 5.344 ( 2.993 1.728 0.000) 3.456 5.411 ( 4.717 2.723 0.000) 5.447 6.783 ( -20.972 -12.108 0.000) 24.217 9.294 ( 0.619 0.357 0.000) 0.715 ======================= Grid point 6 (7/96) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 6.428 3.711 0.000) 7.423 1.626 ( 8.113 4.684 0.000) 9.368 1.785 ( -3.655 -2.110 0.000) 4.220 1.997 ( -6.441 -3.719 0.000) 7.438 2.432 ( -0.087 -0.050 0.000) 0.101 2.706 ( 5.946 3.433 0.000) 6.866 4.937 ( 0.045 0.026 0.000) 0.052 5.164 ( -1.505 -0.869 0.000) 1.737 5.396 ( 1.527 0.882 0.000) 1.763 5.496 ( 2.603 1.503 0.000) 3.006 6.440 ( -9.255 -5.343 0.000) 10.687 9.307 ( 0.398 0.230 0.000) 0.460 ======================= Grid point 7 (8/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.000 0.000 0.000) 0.000 1.699 ( -0.000 -0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.414 ( 0.000 0.000 0.000) 0.000 5.526 ( 0.000 0.000 0.000) 0.000 6.338 ( 0.000 0.000 0.000) 0.000 9.311 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/96) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 7.731 13.391 0.000) 15.463 0.580 ( 8.559 14.825 0.000) 17.118 1.039 ( 13.926 24.120 0.000) 27.852 1.850 ( 1.534 2.658 0.000) 3.069 1.972 ( 4.222 7.312 0.000) 8.443 2.590 ( -2.576 -4.462 0.000) 5.152 4.934 ( 0.105 0.182 0.000) 0.210 4.989 ( 2.271 3.934 0.000) 4.543 5.012 ( 2.710 4.695 0.000) 5.421 5.503 ( -2.093 -3.626 0.000) 4.187 8.920 ( -1.420 -2.460 0.000) 2.841 9.572 ( -15.297 -26.495 0.000) 30.594 ======================= Grid point 17 (10/96) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 9.472 10.989 0.000) 14.508 0.875 ( 8.317 14.476 0.000) 16.695 1.518 ( 17.117 17.329 0.000) 24.358 1.901 ( 0.137 4.364 0.000) 4.366 2.138 ( 7.421 4.728 0.000) 8.799 2.482 ( -4.318 -4.890 0.000) 6.524 4.937 ( -0.031 0.219 0.000) 0.221 5.084 ( 4.173 3.592 0.000) 5.506 5.124 ( 4.031 5.559 0.000) 6.866 5.420 ( -2.811 -3.858 0.000) 4.773 8.654 ( -32.611 -5.930 0.000) 33.146 9.140 ( 4.616 -25.309 0.000) 25.726 ======================= Grid point 18 (11/96) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 9.471 9.227 0.000) 13.222 1.144 ( 6.409 14.073 0.000) 15.463 1.932 ( -1.456 4.996 0.000) 5.204 1.955 ( 15.686 12.032 0.000) 19.769 2.301 ( 7.464 1.640 0.000) 7.642 2.351 ( -5.251 -4.707 0.000) 7.052 4.938 ( -0.127 0.403 0.000) 0.422 5.195 ( 4.934 2.597 0.000) 5.576 5.251 ( 4.194 5.467 0.000) 6.890 5.340 ( -2.992 -1.787 0.000) 3.485 7.885 ( -40.589 -11.405 0.000) 42.161 9.093 ( 10.662 -18.135 0.000) 21.037 ======================= Grid point 19 (12/96) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 8.814 7.750 0.000) 11.736 1.372 ( 4.339 13.171 0.000) 13.867 1.927 ( -4.157 4.547 0.000) 6.161 2.212 ( -5.742 -4.210 0.000) 7.120 2.296 ( 11.207 6.466 0.000) 12.939 2.429 ( 7.093 1.151 0.000) 7.185 4.940 ( -0.205 0.591 0.000) 0.626 5.285 ( -3.650 2.124 0.000) 4.223 5.297 ( 4.226 1.707 0.000) 4.558 5.371 ( 3.898 4.279 0.000) 5.788 7.139 ( -32.810 -8.578 0.000) 33.912 9.103 ( 10.930 -17.636 0.000) 20.748 ======================= Grid point 20 (13/96) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 7.868 6.361 0.000) 10.117 1.556 ( 2.570 11.845 0.000) 12.121 1.882 ( -6.009 4.187 0.000) 7.324 2.071 ( -6.158 -3.664 0.000) 7.166 2.417 ( 2.043 -0.174 0.000) 2.050 2.615 ( 8.809 3.873 0.000) 9.623 4.943 ( -0.287 0.723 0.000) 0.778 5.253 ( -4.833 5.826 0.000) 7.569 5.370 ( 2.647 1.089 0.000) 2.863 5.464 ( 3.013 2.343 0.000) 3.817 6.623 ( -19.052 -4.972 0.000) 19.690 9.115 ( 10.991 -18.114 0.000) 21.188 ======================= Grid point 21 (14/96) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 1.305 10.134 0.000) 10.217 1.719 ( 5.871 4.366 0.000) 7.316 1.805 ( -7.797 4.338 0.000) 8.923 1.932 ( -5.763 -2.587 0.000) 6.317 2.428 ( 0.075 -0.084 0.000) 0.113 2.749 ( 3.601 0.851 0.000) 3.700 4.945 ( -0.386 0.764 0.000) 0.855 5.234 ( -5.206 7.938 0.000) 9.493 5.408 ( 0.883 0.394 0.000) 0.967 5.516 ( 1.307 0.429 0.000) 1.376 6.380 ( -6.053 -1.182 0.000) 6.167 9.121 ( 10.916 -18.570 0.000) 21.541 ======================= Grid point 31 (15/96) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 6.733 11.662 0.000) 13.466 1.174 ( 8.590 14.879 0.000) 17.180 1.863 ( 9.821 17.010 0.000) 19.641 1.998 ( 2.737 4.741 0.000) 5.475 2.222 ( 2.222 3.848 0.000) 4.443 2.374 ( -3.411 -5.909 0.000) 6.823 4.942 ( 0.199 0.345 0.000) 0.399 5.163 ( 2.500 4.330 0.000) 5.000 5.242 ( 3.508 6.076 0.000) 7.016 5.356 ( -1.195 -2.069 0.000) 2.389 8.385 ( -16.908 -29.285 0.000) 33.816 8.709 ( -5.151 -8.921 0.000) 10.302 ======================= Grid point 32 (16/96) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 7.162 9.750 0.000) 12.098 1.447 ( 5.350 15.405 0.000) 16.308 2.058 ( -2.549 7.319 0.000) 7.751 2.185 ( 10.077 10.870 0.000) 14.823 2.253 ( -4.219 -5.120 0.000) 6.634 2.306 ( 6.483 -0.760 0.000) 6.528 4.950 ( 0.029 0.726 0.000) 0.726 5.251 ( 3.327 2.998 0.000) 4.478 5.348 ( -0.298 2.824 0.000) 2.839 5.356 ( 3.193 4.867 0.000) 5.821 7.688 ( -36.325 -9.869 0.000) 37.642 8.637 ( 13.042 -25.785 0.000) 28.896 ======================= Grid point 33 (17/96) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 6.839 7.937 0.000) 10.477 1.660 ( 2.031 14.625 0.000) 14.765 2.054 ( -6.215 7.921 0.000) 10.068 2.128 ( -4.871 -4.144 0.000) 6.395 2.357 ( 4.725 0.341 0.000) 4.737 2.487 ( 10.428 4.567 0.000) 11.384 4.957 ( -0.215 1.067 0.000) 1.088 5.332 ( 3.142 1.874 0.000) 3.659 5.392 ( -1.565 8.482 0.000) 8.625 5.444 ( 2.421 2.932 0.000) 3.802 7.021 ( -31.698 -4.053 0.000) 31.956 8.615 ( 16.658 -30.500 0.000) 34.752 ======================= Grid point 34 (18/96) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 5.987 6.003 0.000) 8.478 1.806 ( -0.321 11.885 0.000) 11.890 2.003 ( -5.440 -3.074 0.000) 6.249 2.016 ( -7.834 9.301 0.000) 12.161 2.416 ( 1.840 0.438 0.000) 1.891 2.671 ( 6.699 1.741 0.000) 6.922 4.963 ( -0.481 1.254 0.000) 1.343 5.391 ( 1.872 1.054 0.000) 2.148 5.447 ( -5.175 13.691 0.000) 14.636 5.496 ( 1.520 0.797 0.000) 1.717 6.557 ( -17.823 -2.062 0.000) 17.942 8.603 ( 18.285 -32.467 0.000) 37.261 ======================= Grid point 35 (19/96) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( -0.575 0.997 0.000) 1.151 1.871 ( -3.898 6.752 0.000) 7.796 1.912 ( -0.557 0.965 0.000) 1.115 1.986 ( -7.417 12.847 0.000) 14.834 2.433 ( -0.289 0.500 0.000) 0.578 2.739 ( 1.042 -1.805 0.000) 2.084 4.965 ( -0.716 1.240 0.000) 1.432 5.413 ( -0.069 0.120 0.000) 0.138 5.473 ( -9.038 15.654 0.000) 18.076 5.513 ( 0.376 -0.650 0.000) 0.751 6.390 ( -1.492 2.584 0.000) 2.984 8.599 ( 19.007 -32.922 0.000) 38.015 ======================= Grid point 47 (20/96) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 5.295 9.172 0.000) 10.591 1.725 ( 6.935 12.012 0.000) 13.871 2.150 ( -2.968 -5.141 0.000) 5.937 2.198 ( 3.147 5.451 0.000) 6.295 2.282 ( 0.426 0.739 0.000) 0.853 2.398 ( 5.572 9.650 0.000) 11.143 4.966 ( 0.469 0.812 0.000) 0.938 5.312 ( 1.796 3.111 0.000) 3.592 5.438 ( 1.882 3.259 0.000) 3.763 5.449 ( 4.060 7.031 0.000) 8.119 7.420 ( -10.913 -18.902 0.000) 21.826 8.173 ( -10.492 -18.173 0.000) 20.984 ======================= Grid point 48 (21/96) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 5.019 7.137 0.000) 8.726 1.909 ( 1.856 9.601 0.000) 9.779 2.048 ( -3.681 -3.937 0.000) 5.390 2.230 ( -5.408 9.457 0.000) 10.894 2.366 ( 5.376 1.134 0.000) 5.495 2.573 ( 6.580 3.699 0.000) 7.548 4.980 ( 0.052 1.170 0.000) 1.171 5.371 ( 1.952 2.062 0.000) 2.840 5.484 ( 0.978 1.065 0.000) 1.446 5.614 ( 2.837 13.858 0.000) 14.146 6.955 ( -27.363 -3.108 0.000) 27.539 7.944 ( 13.236 -35.478 0.000) 37.867 ======================= Grid point 49 (22/96) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 3.443 4.589 0.000) 5.737 1.950 ( -3.614 -2.328 0.000) 4.299 1.985 ( -1.630 6.133 0.000) 6.346 2.235 ( -6.281 11.577 0.000) 13.171 2.441 ( 1.208 1.970 0.000) 2.311 2.681 ( 3.857 -0.767 0.000) 3.933 4.989 ( -0.458 1.267 0.000) 1.347 5.414 ( 0.772 1.226 0.000) 1.449 5.497 ( 0.532 -0.659 0.000) 0.847 5.799 ( -3.900 21.858 0.000) 22.203 6.530 ( -16.163 -0.751 0.000) 16.181 7.873 ( 21.129 -39.611 0.000) 44.894 ======================= Grid point 62 (23/96) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 3.299 5.714 0.000) 6.598 1.971 ( -2.244 -3.887 0.000) 4.488 2.032 ( 1.907 3.304 0.000) 3.815 2.399 ( 2.599 4.501 0.000) 5.197 2.405 ( 2.644 4.579 0.000) 5.287 2.629 ( 1.080 1.870 0.000) 2.159 5.000 ( 0.444 0.769 0.000) 0.888 5.413 ( 1.154 1.998 0.000) 2.307 5.488 ( -0.297 -0.514 0.000) 0.594 5.944 ( 11.198 19.395 0.000) 22.395 6.851 ( -6.021 -10.430 0.000) 12.043 7.301 ( -14.343 -24.842 0.000) 28.685 ======================= Grid point 63 (24/96) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( -1.406 2.435 0.000) 2.812 1.910 ( 0.917 -1.588 0.000) 1.833 2.062 ( -1.045 1.810 0.000) 2.090 2.426 ( -3.850 6.669 0.000) 7.701 2.476 ( -0.499 0.864 0.000) 0.998 2.647 ( 1.202 -2.081 0.000) 2.403 5.008 ( -0.317 0.550 0.000) 0.635 5.439 ( -0.740 1.281 0.000) 1.479 5.476 ( 0.712 -1.233 0.000) 1.424 6.296 ( -14.098 24.418 0.000) 28.196 6.546 ( -3.140 5.439 0.000) 6.280 7.090 ( 21.585 -37.386 0.000) 43.169 ======================= Grid point 211 (25/96) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( -0.000 0.000 16.412) 16.412 0.345 ( 0.000 -0.000 16.412) 16.412 0.655 ( -0.000 0.000 30.511) 30.511 1.731 ( 0.000 -0.000 -6.049) 6.049 1.731 ( 0.000 0.000 -6.049) 6.049 2.630 ( 0.000 -0.000 -5.407) 5.407 4.950 ( 0.000 -0.000 4.512) 4.512 4.950 ( 0.000 0.000 4.512) 4.512 5.556 ( 0.000 -0.000 -2.130) 2.130 5.556 ( 0.000 -0.000 -2.130) 2.130 8.729 ( -0.000 -0.000 6.931) 6.931 10.080 ( -0.000 0.000 -6.994) 6.994 ======================= Grid point 212 (26/96) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 9.856 5.690 11.956) 16.506 0.534 ( 10.412 6.011 13.154) 17.820 0.850 ( 16.682 9.632 20.594) 28.199 1.749 ( 1.534 0.885 -5.718) 5.986 1.800 ( 5.736 3.311 -6.028) 8.955 2.605 ( -2.060 -1.189 -4.600) 5.179 4.976 ( 2.219 1.281 4.125) 4.856 4.977 ( 2.323 1.341 4.096) 4.896 5.418 ( -7.235 -4.177 19.986) 21.662 5.532 ( -1.981 -1.144 -1.967) 3.017 8.745 ( -0.419 -0.242 -7.071) 7.087 9.872 ( -17.349 -10.016 -7.329) 21.332 ======================= Grid point 213 (27/96) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 11.637 6.719 7.964) 15.620 0.765 ( 10.139 5.854 10.829) 15.948 1.307 ( 21.133 12.201 10.230) 26.460 1.794 ( 2.155 1.244 -4.840) 5.442 1.966 ( 8.003 4.621 -6.488) 11.291 2.543 ( -3.127 -1.805 -2.143) 4.199 5.046 ( 3.645 2.104 3.902) 5.740 5.053 ( 4.189 2.419 2.970) 5.676 5.283 ( -4.742 -2.738 22.741) 23.391 5.469 ( -3.429 -1.980 -1.517) 4.240 8.635 ( -12.042 -6.953 -12.293) 18.560 9.388 ( -20.463 -11.814 -10.017) 25.664 ======================= Grid point 214 (28/96) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 10.912 6.300 5.905) 13.915 1.000 ( 10.291 5.941 7.033) 13.808 1.773 ( 18.946 10.939 5.756) 22.622 1.839 ( 1.581 0.913 -3.630) 4.063 2.126 ( 4.936 2.850 -8.475) 10.213 2.482 ( -1.552 -0.896 2.323) 2.934 5.117 ( 1.059 0.611 11.044) 11.112 5.163 ( 5.218 3.013 1.431) 6.193 5.216 ( 0.328 0.190 10.065) 10.072 5.382 ( -3.997 -2.307 -0.881) 4.698 8.091 ( -32.547 -18.791 -8.430) 38.517 9.115 ( -4.400 -2.540 -16.469) 17.235 ======================= Grid point 215 (29/96) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 9.400 5.427 4.613) 11.794 1.231 ( 9.745 5.626 4.158) 11.996 1.860 ( 0.160 0.092 -2.256) 2.263 2.123 ( 4.626 2.671 -4.349) 6.888 2.202 ( 8.798 5.080 -1.235) 10.234 2.489 ( 1.705 0.985 4.844) 5.229 5.095 ( -1.350 -0.779 14.264) 14.348 5.281 ( 2.705 1.562 -0.389) 3.148 5.297 ( -1.160 -0.670 0.015) 1.340 5.297 ( 5.009 2.892 3.674) 6.852 7.331 ( -31.091 -17.951 -5.906) 36.384 9.078 ( -0.022 -0.013 -18.875) 18.875 ======================= Grid point 216 (30/96) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 7.674 4.430 3.607) 9.567 1.444 ( 8.740 5.046 2.035) 10.295 1.844 ( -1.530 -0.884 -0.844) 1.958 2.076 ( -3.987 -2.302 -5.459) 7.141 2.445 ( 6.050 3.493 2.872) 7.553 2.546 ( 4.845 2.797 2.047) 5.957 5.080 ( 0.049 0.029 12.918) 12.918 5.218 ( -2.683 -1.549 0.293) 3.112 5.395 ( 4.169 2.407 -1.452) 5.028 5.414 ( 4.926 2.844 6.974) 8.999 6.735 ( -20.258 -11.696 -4.026) 23.736 9.089 ( 0.728 0.420 -19.253) 19.272 ======================= Grid point 217 (31/96) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 5.997 3.463 2.678) 7.425 1.628 ( 7.115 4.108 0.084) 8.216 1.791 ( -3.079 -1.778 0.476) 3.587 1.974 ( -4.648 -2.684 -2.194) 5.799 2.474 ( -0.578 -0.333 3.468) 3.531 2.693 ( 5.323 3.073 -0.938) 6.218 5.090 ( 0.587 0.339 13.547) 13.564 5.171 ( -1.391 -0.803 0.669) 1.740 5.471 ( 2.314 1.336 -2.349) 3.558 5.511 ( 3.264 1.885 11.427) 12.032 6.402 ( -9.108 -5.259 -3.374) 11.045 9.105 ( 0.562 0.324 -18.991) 19.002 ======================= Grid point 218 (32/96) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 0.000 0.000 1.861) 1.861 1.716 ( -0.000 -0.000 1.450) 1.450 1.734 ( 0.000 0.000 -2.044) 2.044 1.897 ( -0.000 -0.000 0.487) 0.487 2.464 ( 0.000 0.000 3.197) 3.197 2.755 ( 0.000 0.000 -1.565) 1.565 5.098 ( 0.000 0.000 14.140) 14.140 5.155 ( 0.000 0.000 0.798) 0.798 5.498 ( 0.000 0.000 -2.660) 2.660 5.551 ( 0.000 0.000 13.721) 13.721 6.301 ( 0.000 0.000 -3.585) 3.585 9.112 ( 0.000 0.000 -18.818) 18.818 ======================= Grid point 227 (33/96) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 7.334 12.703 8.498) 16.952 0.699 ( 5.705 9.881 11.620) 16.285 1.172 ( 11.841 20.510 12.377) 26.722 1.793 ( 1.769 3.064 -5.277) 6.354 1.907 ( 4.085 7.075 -6.054) 10.168 2.561 ( -1.804 -3.125 -3.036) 4.716 5.024 ( 1.966 3.405 3.468) 5.243 5.029 ( 2.139 3.704 3.656) 5.627 5.315 ( -3.028 -5.246 23.784) 24.543 5.486 ( -1.924 -3.333 -1.597) 4.166 8.727 ( -1.357 -2.351 -13.425) 13.697 9.490 ( -15.482 -26.816 -7.675) 31.901 ======================= Grid point 228 (34/96) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 7.657 9.021 7.671) 14.101 0.943 ( 8.103 12.835 6.278) 16.426 1.599 ( 15.518 16.163 7.513) 23.633 1.855 ( 0.715 4.642 -4.315) 6.378 2.056 ( 5.933 4.014 -7.115) 10.096 2.492 ( -2.061 -3.104 0.155) 3.729 5.102 ( 2.369 3.207 4.911) 6.325 5.115 ( 3.535 3.147 3.882) 6.122 5.229 ( -1.878 -1.804 16.281) 16.488 5.411 ( -2.555 -3.270 -0.869) 4.240 8.514 ( -27.271 -5.005 -12.463) 30.399 8.999 ( -0.749 -26.515 -12.111) 29.160 ======================= Grid point 229 (35/96) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 8.232 7.829 4.411) 12.187 1.198 ( 6.564 12.771 4.815) 15.145 1.900 ( -1.282 5.128 -3.071) 6.113 2.000 ( 14.304 11.364 4.078) 18.719 2.154 ( 2.556 0.117 -8.610) 8.982 2.452 ( 1.114 -2.197 4.234) 4.898 5.107 ( -1.507 -1.457 14.192) 14.345 5.207 ( 4.147 0.765 1.411) 4.447 5.266 ( 3.043 4.260 1.672) 5.496 5.354 ( -1.759 1.137 1.312) 2.471 7.798 ( -38.995 -11.158 -7.766) 41.297 8.904 ( 9.579 -17.775 -17.261) 26.564 ======================= Grid point 230 (36/96) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 7.839 6.710 1.976) 10.506 1.418 ( 4.732 11.901 3.785) 13.354 1.909 ( -3.397 4.761 -1.694) 6.089 2.113 ( -2.694 -2.006 -6.951) 7.720 2.339 ( 11.137 6.751 2.476) 13.257 2.481 ( 3.979 -1.449 3.797) 5.688 5.072 ( -0.672 -1.363 11.534) 11.634 5.233 ( 0.359 -1.918 -1.110) 2.245 5.362 ( 3.043 4.285 -0.231) 5.261 5.412 ( 2.150 7.539 6.862) 10.419 7.080 ( -31.556 -8.061 -5.065) 32.961 8.910 ( 10.353 -16.391 -18.055) 26.492 ======================= Grid point 231 (37/96) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 6.771 5.885 0.284) 8.976 1.596 ( 3.233 10.177 2.653) 11.003 1.879 ( -5.340 4.276 -0.338) 6.849 2.024 ( -4.275 -2.870 -4.048) 6.550 2.463 ( 1.551 -0.844 3.560) 3.974 2.610 ( 7.905 3.286 -0.235) 8.564 5.054 ( 0.336 -1.861 9.170) 9.363 5.221 ( -1.024 1.274 0.275) 1.657 5.444 ( 2.430 2.329 -1.632) 3.740 5.529 ( 1.313 8.870 12.306) 15.226 6.585 ( -18.676 -4.291 -3.130) 19.417 8.926 ( 10.401 -16.418 -17.695) 26.284 ======================= Grid point 232 (38/96) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 4.582 5.216 -0.852) 6.995 1.728 ( 1.521 7.238 0.861) 7.446 1.811 ( -7.074 3.603 0.671) 7.967 1.924 ( -3.700 -1.977 -1.155) 4.351 2.464 ( -0.000 -0.452 3.061) 3.095 2.730 ( 3.279 0.677 -1.474) 3.658 5.045 ( 1.081 -2.427 7.482) 7.940 5.222 ( -1.721 3.198 2.592) 4.462 5.487 ( 1.133 0.195 -2.654) 2.892 5.614 ( -2.200 8.768 17.184) 19.416 6.347 ( -6.337 -0.786 -3.093) 7.095 8.938 ( 10.061 -16.769 -17.240) 26.070 ======================= Grid point 242 (39/96) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 5.738 9.938 4.712) 12.405 1.216 ( 7.974 13.812 3.945) 16.429 1.923 ( 9.151 15.850 5.451) 19.097 1.958 ( 3.050 5.283 -3.649) 7.108 2.115 ( 1.057 1.830 -8.078) 8.349 2.429 ( -1.692 -2.930 3.093) 4.584 5.115 ( -1.048 -1.815 14.143) 14.298 5.171 ( 1.397 2.419 1.190) 3.036 5.263 ( 2.614 4.528 2.439) 5.770 5.373 ( 0.293 0.508 1.494) 1.605 8.297 ( -16.797 -29.093 -8.159) 34.571 8.520 ( -4.817 -8.344 -16.987) 19.529 ======================= Grid point 243 (40/96) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 6.305 8.532 2.064) 10.808 1.472 ( 5.460 14.028 2.459) 15.253 2.028 ( -2.142 7.249 -2.908) 8.098 2.122 ( -0.164 -1.395 -7.459) 7.590 2.229 ( 10.150 10.005 3.182) 14.603 2.394 ( 1.972 -3.449 4.484) 5.991 5.079 ( -1.186 -0.999 11.368) 11.473 5.195 ( 1.181 -1.085 -2.257) 2.769 5.359 ( 2.683 4.683 0.307) 5.406 5.450 ( 3.161 7.858 6.841) 10.888 7.610 ( -35.195 -9.156 -7.056) 37.045 8.467 ( 13.112 -24.169 -15.601) 31.614 ======================= Grid point 244 (41/96) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 6.153 7.005 -0.048) 9.324 1.676 ( 2.476 13.275 1.578) 13.596 2.031 ( -4.376 5.281 -2.930) 7.458 2.070 ( -4.514 -0.243 -3.999) 6.036 2.404 ( 3.902 -1.186 3.565) 5.417 2.494 ( 9.297 4.151 0.695) 10.205 5.055 ( -1.164 -0.075 8.142) 8.225 5.211 ( 1.816 -0.563 -3.310) 3.818 5.436 ( 1.693 2.848 -0.717) 3.390 5.607 ( 2.929 11.958 12.474) 17.526 6.977 ( -30.192 -3.116 -3.719) 30.579 8.463 ( 15.969 -27.504 -14.175) 34.819 ======================= Grid point 245 (42/96) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 5.492 5.270 -1.694) 7.798 1.819 ( 0.006 11.064 1.027) 11.112 1.965 ( -4.549 -2.688 -3.248) 6.202 2.007 ( -7.105 8.361 -0.820) 11.003 2.445 ( 1.940 -0.434 2.497) 3.192 2.659 ( 5.992 1.464 -1.051) 6.257 5.036 ( -1.104 0.274 5.230) 5.353 5.242 ( 1.433 0.781 -1.868) 2.480 5.472 ( 0.755 0.228 -2.280) 2.412 5.769 ( -0.309 14.909 18.758) 23.963 6.537 ( -18.001 -1.053 -1.487) 18.093 8.466 ( 16.933 -28.920 -12.813) 35.879 ======================= Grid point 246 (43/96) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -0.431 0.746 -2.929) 3.053 1.878 ( -0.761 1.318 -2.397) 2.839 1.891 ( -3.953 6.847 1.816) 8.112 1.980 ( -5.854 10.140 -1.132) 11.763 2.460 ( 0.024 -0.042 2.304) 2.304 2.719 ( 1.039 -1.799 -1.773) 2.732 5.026 ( -0.403 0.698 3.991) 4.072 5.261 ( -0.484 0.839 -0.606) 1.143 5.477 ( 0.672 -1.164 -3.356) 3.616 5.853 ( -8.356 14.473 23.433) 28.782 6.366 ( -1.771 3.067 -2.533) 4.355 8.468 ( 17.000 -29.445 -12.254) 36.141 ======================= Grid point 258 (44/96) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 4.683 8.111 -0.032) 9.366 1.729 ( 6.564 11.370 0.626) 13.144 2.069 ( -1.725 -2.988 -6.443) 7.308 2.173 ( 3.269 5.662 -2.464) 6.987 2.334 ( -0.844 -1.461 3.737) 4.100 2.422 ( 5.109 8.849 2.134) 10.438 5.071 ( 0.036 0.063 9.590) 9.590 5.184 ( 0.110 0.191 -5.790) 5.794 5.436 ( 1.643 2.847 -0.258) 3.297 5.643 ( 6.368 11.030 11.694) 17.290 7.360 ( -10.271 -17.790 -5.376) 21.234 8.050 ( -8.810 -15.260 -11.316) 20.941 ======================= Grid point 259 (45/96) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 4.521 6.281 -1.801) 7.946 1.907 ( 1.989 8.546 -0.394) 8.783 2.002 ( -2.609 -2.118 -3.948) 5.184 2.215 ( -5.759 9.069 -1.309) 10.822 2.378 ( 5.693 -0.580 1.105) 5.828 2.575 ( 5.387 3.350 0.185) 6.346 5.072 ( -1.148 1.635 7.541) 7.801 5.208 ( 2.330 0.439 -6.880) 7.277 5.466 ( 0.116 0.079 -1.663) 1.669 5.874 ( 5.453 14.615 15.853) 22.241 6.930 ( -25.235 -2.241 -1.793) 25.397 7.871 ( 12.541 -30.419 -6.735) 33.585 ======================= Grid point 260 (46/96) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 3.115 3.945 -3.157) 5.935 1.902 ( -2.685 -2.247 -4.100) 5.392 2.010 ( -1.667 6.418 2.020) 6.932 2.206 ( -6.498 10.891 -2.392) 12.906 2.452 ( 1.930 0.988 0.869) 2.336 2.664 ( 3.327 -1.049 -1.639) 3.854 5.066 ( -1.763 2.533 4.985) 5.863 5.258 ( 1.789 1.071 -4.995) 5.412 5.451 ( 0.016 -2.295 -4.096) 4.695 6.110 ( 1.323 19.511 20.225) 28.134 6.529 ( -17.909 -0.021 0.548) 17.918 7.826 ( 18.740 -34.211 -4.456) 39.261 ======================= Grid point 273 (47/96) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 2.928 5.072 -3.229) 6.688 1.915 ( -1.952 -3.380 -4.799) 6.186 2.059 ( 2.146 3.717 2.172) 4.810 2.383 ( 2.061 3.570 -1.238) 4.305 2.387 ( 2.742 4.749 -1.800) 5.772 2.619 ( 0.571 0.990 -0.980) 1.505 5.104 ( 0.694 1.201 9.394) 9.496 5.240 ( 1.710 2.961 -10.341) 10.891 5.438 ( -1.596 -2.764 -4.238) 5.305 6.183 ( 9.610 16.645 14.851) 24.289 6.841 ( -5.178 -8.969 0.358) 10.363 7.343 ( -11.327 -19.619 3.467) 22.918 ======================= Grid point 274 (48/96) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -1.272 2.202 -4.036) 4.770 1.860 ( 0.982 -1.701 -4.403) 4.821 2.094 ( -1.192 2.065 2.937) 3.783 2.398 ( -4.232 7.330 -2.569) 8.846 2.468 ( 0.056 -0.097 -0.891) 0.898 2.623 ( 1.377 -2.384 -2.244) 3.552 5.115 ( -0.983 1.703 9.236) 9.443 5.294 ( -1.432 2.480 -9.107) 9.547 5.388 ( 1.993 -3.452 -7.183) 8.215 6.524 ( -2.619 4.537 -3.136) 6.106 6.553 ( -11.263 19.509 19.832) 30.012 7.165 ( 17.603 -30.489 6.779) 35.853 ======================= Grid point 422 (49/96) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 0.000 -0.000 15.885) 15.885 0.683 ( 0.000 0.000 15.885) 15.885 1.258 ( -0.000 -0.000 26.989) 26.989 1.554 ( 0.000 -0.000 -10.571) 10.571 1.554 ( 0.000 -0.000 -10.571) 10.571 2.460 ( -0.000 0.000 -10.903) 10.903 5.076 ( 0.000 -0.000 7.137) 7.137 5.076 ( 0.000 0.000 7.137) 7.137 5.489 ( 0.000 -0.000 -4.290) 4.290 5.489 ( 0.000 -0.000 -4.290) 4.290 8.936 ( 0.000 -0.000 12.560) 12.560 9.872 ( 0.000 0.000 -12.627) 12.627 ======================= Grid point 423 (50/96) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 6.333 3.656 14.322) 16.081 0.812 ( 9.124 5.268 13.661) 17.251 1.339 ( 7.413 4.280 24.059) 25.537 1.582 ( 2.303 1.330 -10.052) 10.398 1.626 ( 5.812 3.355 -10.358) 12.342 2.455 ( -0.311 -0.180 -9.875) 9.881 5.092 ( 1.362 0.787 6.513) 6.700 5.099 ( 1.993 1.151 7.442) 7.790 5.471 ( -1.539 -0.888 -3.957) 4.337 5.579 ( 5.429 3.135 -1.349) 6.413 8.775 ( -12.275 -7.087 8.287) 16.419 9.656 ( -18.073 -10.434 -12.941) 24.556 ======================= Grid point 424 (51/96) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 9.093 5.250 11.581) 15.632 1.016 ( 8.120 4.688 12.599) 15.705 1.597 ( 14.258 8.232 16.396) 23.235 1.651 ( 3.458 1.997 -8.671) 9.547 1.786 ( 7.275 4.200 -10.386) 13.358 2.453 ( 0.365 0.210 -6.807) 6.820 5.137 ( 2.521 1.456 4.794) 5.609 5.166 ( 3.830 2.212 7.999) 9.141 5.421 ( -2.644 -1.527 -3.029) 4.301 5.637 ( -1.144 -0.660 7.738) 7.850 8.439 ( -17.261 -9.966 -3.650) 20.263 9.123 ( -25.312 -14.614 -14.776) 32.750 ======================= Grid point 425 (52/96) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 9.197 5.310 9.251) 14.084 1.190 ( 7.258 4.190 10.589) 13.504 1.729 ( 3.180 1.836 -6.757) 7.690 1.907 ( 5.865 3.386 -5.643) 8.815 1.956 ( 13.080 7.552 4.826) 15.856 2.484 ( 2.375 1.371 -2.544) 3.740 5.204 ( 3.238 1.869 2.391) 4.438 5.276 ( 5.788 3.342 8.398) 10.733 5.355 ( -3.042 -1.756 -1.712) 3.907 5.547 ( -5.549 -3.204 13.990) 15.388 7.903 ( -29.562 -17.068 -7.163) 34.879 8.682 ( -11.302 -6.525 -23.251) 26.663 ======================= Grid point 426 (53/96) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 7.006 4.045 7.409) 10.970 1.356 ( 8.058 4.653 7.343) 11.854 1.789 ( 1.895 1.094 -4.559) 5.057 1.956 ( 0.238 0.138 -9.573) 9.577 2.268 ( 12.264 7.081 5.344) 15.136 2.547 ( 2.629 1.518 0.449) 3.069 5.275 ( 0.986 0.569 -0.129) 1.146 5.293 ( -0.405 -0.234 -0.333) 0.574 5.406 ( 0.751 0.433 8.744) 8.787 5.460 ( 3.559 2.055 15.878) 16.401 7.213 ( -27.996 -16.164 -2.981) 32.464 8.543 ( -2.479 -1.431 -30.862) 30.995 ======================= Grid point 427 (54/96) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 6.295 3.635 4.144) 8.367 1.523 ( 6.458 3.729 5.621) 9.339 1.813 ( 0.194 0.112 -2.257) 2.268 1.940 ( -1.355 -0.783 -7.384) 7.548 2.497 ( 6.957 4.017 2.525) 8.421 2.593 ( 1.969 1.137 1.653) 2.811 5.230 ( -1.987 -1.147 0.911) 2.469 5.354 ( 2.733 1.578 -2.359) 3.940 5.384 ( 0.264 0.152 13.700) 13.703 5.648 ( 9.552 5.515 14.050) 17.863 6.679 ( -18.307 -10.570 1.917) 21.226 8.525 ( 0.357 0.206 -33.645) 33.648 ======================= Grid point 428 (55/96) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 4.613 2.664 0.975) 5.416 1.652 ( 4.765 2.751 3.911) 6.750 1.798 ( -1.508 -0.871 -0.026) 1.742 1.901 ( -1.943 -1.122 -4.874) 5.365 2.552 ( -0.205 -0.118 3.608) 3.616 2.679 ( 3.871 2.235 -0.441) 4.492 5.195 ( -1.024 -0.591 1.723) 2.090 5.404 ( 1.546 0.893 -3.837) 4.232 5.413 ( 1.663 0.960 15.389) 15.509 5.869 ( 9.351 5.399 18.747) 21.634 6.354 ( -10.833 -6.254 3.451) 12.976 8.541 ( 0.761 0.439 -34.112) 34.124 ======================= Grid point 429 (56/96) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 0.000 0.000 -1.013) 1.013 1.735 ( 0.000 0.000 2.326) 2.326 1.752 ( -0.000 -0.000 1.765) 1.765 1.870 ( -0.000 -0.000 -3.218) 3.218 2.546 ( 0.000 0.000 4.243) 4.243 2.725 ( 0.000 0.000 -1.305) 1.305 5.183 ( 0.000 0.000 2.005) 2.005 5.422 ( 0.000 0.000 -4.354) 4.354 5.435 ( 0.000 0.000 16.245) 16.245 6.024 ( -0.000 -0.000 31.840) 31.840 6.188 ( 0.000 0.000 -7.153) 7.153 8.551 ( 0.000 0.000 -34.066) 34.066 ======================= Grid point 438 (57/96) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 5.491 9.511 12.117) 16.354 0.959 ( 4.777 8.274 12.796) 15.969 1.511 ( 7.365 12.757 18.624) 23.745 1.639 ( 2.369 4.103 -9.186) 10.336 1.733 ( 3.957 6.853 -10.205) 12.914 2.450 ( -0.102 -0.176 -7.817) 7.819 5.125 ( 1.459 2.527 5.394) 6.133 5.141 ( 1.747 3.025 7.817) 8.562 5.436 ( -1.423 -2.465 -3.223) 4.300 5.639 ( 0.625 1.082 5.172) 5.321 8.553 ( -7.788 -13.489 -1.140) 15.618 9.266 ( -15.838 -27.433 -13.324) 34.365 ======================= Grid point 439 (58/96) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 5.760 9.310 10.084) 14.885 1.126 ( 6.731 6.969 10.904) 14.587 1.728 ( 2.044 5.499 -7.674) 9.660 1.812 ( 11.376 12.589 11.836) 20.687 1.869 ( 5.064 3.713 -10.148) 11.933 2.457 ( 1.159 0.214 -4.010) 4.179 5.187 ( 2.006 3.487 3.635) 5.422 5.218 ( 3.740 2.614 7.748) 8.992 5.384 ( -1.683 -1.483 -1.683) 2.805 5.593 ( -3.787 -3.999 12.539) 13.695 8.231 ( -20.488 -9.620 -11.427) 25.355 8.694 ( -11.860 -27.733 -16.122) 34.200 ======================= Grid point 440 (59/96) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 6.066 5.146 8.319) 11.510 1.331 ( 5.993 10.120 7.689) 14.051 1.806 ( 0.459 5.700 -5.873) 8.197 1.943 ( 1.808 0.778 -10.083) 10.273 2.137 ( 11.977 9.641 7.218) 16.985 2.496 ( 3.181 -0.355 -0.240) 3.209 5.247 ( 1.371 -0.476 2.191) 2.627 5.279 ( 1.724 0.571 1.791) 2.550 5.409 ( 2.582 6.502 4.858) 8.517 5.473 ( -3.642 -3.610 15.266) 16.104 7.613 ( -33.522 -11.613 -7.894) 36.344 8.434 ( 4.034 -17.602 -25.903) 31.576 ======================= Grid point 441 (60/96) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 6.335 3.936 5.316) 9.159 1.518 ( 4.091 9.809 5.697) 12.059 1.853 ( -1.287 4.985 -3.908) 6.464 1.951 ( -0.767 -0.469 -8.356) 8.404 2.402 ( 9.334 6.198 3.689) 11.796 2.544 ( 3.336 -1.778 1.685) 4.138 5.217 ( -0.281 -4.167 1.411) 4.408 5.329 ( 1.280 1.521 1.300) 2.375 5.393 ( -0.690 0.104 10.993) 11.015 5.598 ( 6.541 10.363 10.423) 16.088 6.985 ( -27.090 -6.927 -1.617) 28.008 8.390 ( 7.522 -13.252 -30.368) 33.976 ======================= Grid point 442 (61/96) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 5.857 2.930 2.410) 6.978 1.664 ( 2.098 8.733 3.881) 9.784 1.861 ( -3.085 4.416 -1.738) 5.660 1.916 ( -1.941 -1.539 -5.884) 6.385 2.536 ( 1.843 -0.498 3.085) 3.627 2.612 ( 5.919 1.385 0.335) 6.088 5.172 ( -0.009 -4.120 2.386) 4.761 5.361 ( 2.544 -0.300 4.502) 5.179 5.418 ( 0.635 2.229 6.000) 6.433 5.829 ( 6.751 12.189 13.173) 19.175 6.558 ( -17.962 -2.085 4.266) 18.579 8.405 ( 8.182 -11.743 -31.229) 34.352 ======================= Grid point 443 (62/96) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 3.517 1.383 -0.544) 3.818 1.764 ( 0.231 7.382 2.454) 7.783 1.831 ( -5.297 3.973 0.992) 6.696 1.867 ( -0.888 -1.998 -4.229) 4.761 2.539 ( 0.369 -1.005 3.776) 3.925 2.699 ( 2.812 -0.156 -1.420) 3.154 5.142 ( 1.366 -3.939 2.938) 5.100 5.403 ( 2.139 -0.297 -0.690) 2.267 5.437 ( -0.050 0.444 11.011) 11.020 6.058 ( 4.872 12.934 18.165) 22.825 6.292 ( -12.412 -0.388 4.701) 13.278 8.426 ( 7.451 -11.650 -31.013) 33.957 ======================= Grid point 453 (63/96) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 3.772 6.533 8.688) 11.506 1.334 ( 6.642 11.505 7.212) 15.116 1.849 ( 3.505 6.070 -6.584) 9.617 1.919 ( 0.976 1.690 -10.430) 10.611 2.076 ( 7.632 13.219 8.548) 17.494 2.461 ( 0.122 0.211 -0.424) 0.489 5.229 ( -0.943 -1.634 4.143) 4.552 5.269 ( 2.449 4.242 1.966) 5.278 5.420 ( 3.433 5.946 3.513) 7.713 5.489 ( -3.319 -5.749 14.792) 16.214 8.069 ( -16.271 -28.181 -12.794) 34.966 8.091 ( -5.662 -9.807 -21.139) 23.981 ======================= Grid point 454 (64/96) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 4.501 5.513 5.446) 8.961 1.551 ( 5.082 11.367 5.128) 13.466 1.920 ( -1.011 2.301 -8.234) 8.610 1.965 ( 1.408 4.577 -6.469) 8.048 2.321 ( 7.905 8.711 5.092) 12.818 2.467 ( 1.943 -2.393 2.277) 3.832 5.183 ( -0.754 -3.458 1.861) 3.999 5.334 ( 0.329 1.360 3.763) 4.014 5.404 ( -0.901 -0.870 10.693) 10.767 5.597 ( 6.432 11.243 6.890) 14.671 7.431 ( -30.139 -7.757 -8.584) 32.283 8.040 ( 11.100 -20.067 -23.582) 32.894 ======================= Grid point 455 (65/96) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 4.784 4.258 2.396) 6.838 1.728 ( 2.575 10.738 3.436) 11.564 1.906 ( -1.047 -1.036 -7.738) 7.877 2.008 ( -3.648 7.441 -3.047) 8.830 2.479 ( 3.168 -2.329 3.293) 5.129 2.516 ( 6.730 3.202 1.356) 7.575 5.138 ( -0.662 -3.481 1.420) 3.817 5.324 ( 0.744 -1.031 7.897) 7.998 5.429 ( 0.654 2.146 3.502) 4.159 5.843 ( 7.113 13.689 8.366) 17.549 6.919 ( -24.296 -0.420 0.281) 24.301 8.056 ( 12.985 -19.223 -23.700) 33.164 ======================= Grid point 456 (66/96) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 4.338 2.778 -0.376) 5.165 1.840 ( -0.189 3.431 -0.990) 3.576 1.879 ( -1.202 4.064 -2.695) 5.022 1.994 ( -6.363 7.609 -0.531) 9.933 2.504 ( 2.324 -1.957 2.867) 4.177 2.634 ( 4.455 0.329 -1.322) 4.658 5.094 ( -0.341 -3.084 1.902) 3.640 5.351 ( 2.927 -0.787 2.743) 4.088 5.444 ( -0.333 0.164 6.595) 6.605 6.094 ( 6.061 13.284 7.102) 16.237 6.581 ( -17.851 4.268 10.463) 21.127 8.090 ( 12.705 -19.020 -22.493) 32.080 ======================= Grid point 457 (67/96) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 0.083 -0.144 -2.266) 2.272 1.818 ( 1.010 -1.749 -3.792) 4.296 1.936 ( -4.201 7.277 2.150) 8.674 1.953 ( -5.338 9.245 -0.498) 10.687 2.515 ( 0.843 -1.460 2.731) 3.209 2.674 ( 1.356 -2.349 -2.420) 3.635 5.074 ( 1.279 -2.216 2.105) 3.313 5.382 ( 1.282 -2.221 -5.410) 5.987 5.434 ( 0.178 -0.309 14.316) 14.320 6.272 ( -1.990 3.447 -6.854) 7.926 6.395 ( -8.518 14.754 27.855) 32.652 8.106 ( 11.325 -19.615 -21.858) 31.477 ======================= Grid point 469 (68/96) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 3.102 5.372 2.279) 6.609 1.762 ( 5.394 9.343 2.623) 11.102 1.911 ( -0.667 -1.155 -8.199) 8.307 2.097 ( 3.599 6.233 -4.697) 8.595 2.418 ( -1.150 -1.991 4.016) 4.628 2.475 ( 3.779 6.545 2.486) 7.956 5.126 ( -1.315 -2.278 0.387) 2.658 5.314 ( -0.823 -1.426 9.830) 9.966 5.435 ( 1.075 1.861 2.667) 3.425 5.850 ( 7.867 13.627 6.853) 17.162 7.232 ( -7.849 -13.595 -5.416) 16.606 7.740 ( -4.728 -8.189 -17.041) 19.489 ======================= Grid point 470 (69/96) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 3.298 3.878 -0.577) 5.123 1.845 ( -0.892 -1.748 -6.166) 6.471 1.954 ( 2.040 8.766 0.816) 9.037 2.174 ( -3.715 8.628 -2.799) 9.802 2.416 ( 4.158 -3.017 2.718) 5.812 2.576 ( 3.012 1.885 -0.369) 3.572 5.089 ( -1.064 -1.254 -0.860) 1.856 5.302 ( 1.077 -1.295 5.386) 5.643 5.450 ( -0.321 -0.181 4.860) 4.874 6.113 ( 6.770 12.660 4.276) 14.980 6.940 ( -17.050 1.869 4.671) 17.777 7.679 ( 10.073 -17.348 -11.205) 22.978 ======================= Grid point 471 (70/96) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 2.366 2.119 -2.865) 4.277 1.797 ( -1.090 -2.825 -5.579) 6.347 2.057 ( -0.795 8.438 2.272) 8.775 2.160 ( -6.918 8.971 -1.516) 11.429 2.470 ( 3.307 -1.500 0.832) 3.725 2.616 ( 2.101 -2.112 -2.776) 4.072 5.065 ( -1.076 0.421 -1.070) 1.575 5.317 ( 2.688 -3.039 -3.905) 5.631 5.431 ( -0.556 -0.925 12.533) 12.579 6.306 ( 3.043 7.259 -4.343) 8.990 6.729 ( -13.634 10.628 19.810) 26.292 7.692 ( 12.275 -20.054 -8.330) 24.944 ======================= Grid point 484 (71/96) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 1.897 3.286 -3.062) 4.876 1.793 ( -1.665 -2.884 -6.349) 7.169 2.110 ( 3.488 6.041 2.512) 7.414 2.329 ( 2.973 5.150 -3.671) 6.989 2.373 ( 0.125 0.216 0.964) 0.996 2.584 ( -0.585 -1.012 -2.421) 2.689 5.089 ( 0.640 1.109 -3.687) 3.903 5.266 ( -1.371 -2.375 -2.158) 3.490 5.432 ( -0.650 -1.126 11.661) 11.733 6.316 ( 4.183 7.245 -3.968) 9.259 6.971 ( 0.532 0.922 12.452) 12.498 7.412 ( -5.174 -8.961 2.215) 10.582 ======================= Grid point 485 (72/96) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -0.802 1.388 -4.504) 4.781 1.750 ( 0.998 -1.728 -5.566) 5.913 2.175 ( -1.794 3.107 4.478) 5.738 2.335 ( -4.479 7.758 -2.955) 9.433 2.437 ( 1.359 -2.355 -1.949) 3.345 2.558 ( 1.731 -2.998 -3.894) 5.210 5.111 ( -2.155 3.733 -4.768) 6.427 5.231 ( 2.883 -4.994 -7.024) 9.088 5.419 ( 0.151 -0.262 16.126) 16.128 6.388 ( -0.970 1.680 -9.815) 10.005 6.978 ( -7.632 13.219 18.956) 24.337 7.326 ( 9.243 -16.010 7.055) 19.787 ======================= Grid point 633 (73/96) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.000 -0.000 14.947) 14.947 1.005 ( 0.000 0.000 14.947) 14.947 1.302 ( -0.000 0.000 -13.350) 13.350 1.302 ( 0.000 0.000 -13.350) 13.350 1.771 ( 0.000 -0.000 22.042) 22.042 2.174 ( 0.000 -0.000 -16.507) 16.507 5.232 ( 0.000 -0.000 7.497) 7.497 5.232 ( 0.000 0.000 7.497) 7.497 5.378 ( 0.000 0.000 -6.268) 6.268 5.378 ( 0.000 0.000 -6.268) 6.268 9.236 ( -0.000 -0.000 15.739) 15.739 9.571 ( 0.000 0.000 -15.765) 15.765 ======================= Grid point 634 (74/96) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 4.524 2.612 14.108) 15.044 1.100 ( 7.319 4.226 13.828) 16.206 1.342 ( 3.306 1.909 -12.725) 13.286 1.381 ( 6.268 3.619 -12.831) 14.732 1.811 ( 3.663 2.115 20.693) 21.120 2.190 ( 1.546 0.893 -15.510) 15.613 5.235 ( 0.225 0.130 6.874) 6.879 5.276 ( 3.561 2.056 9.190) 10.068 5.368 ( -0.791 -0.457 -5.768) 5.840 5.464 ( 6.429 3.712 -8.184) 11.049 9.026 ( -17.271 -9.971 14.691) 24.770 9.351 ( -18.362 -10.601 -15.730) 26.400 ======================= Grid point 635 (75/96) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 6.959 4.018 12.198) 14.607 1.282 ( 7.515 4.339 12.817) 15.478 1.442 ( 5.125 2.959 -11.124) 12.600 1.546 ( 7.160 4.134 -12.304) 14.823 1.948 ( 8.264 4.771 16.354) 18.934 2.252 ( 4.009 2.315 -12.364) 13.202 5.243 ( 0.508 0.293 5.141) 5.175 5.344 ( -1.308 -0.755 -4.371) 4.625 5.377 ( 4.901 2.830 11.727) 13.022 5.607 ( 4.919 2.840 -8.498) 10.222 8.516 ( -25.707 -14.842 10.024) 31.330 8.797 ( -27.713 -16.000 -15.618) 35.608 ======================= Grid point 636 (76/96) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 7.245 4.183 10.016) 13.050 1.427 ( 5.256 3.035 11.924) 13.380 1.563 ( 5.201 3.003 -9.001) 10.821 1.678 ( 4.176 2.411 -11.924) 12.862 2.170 ( 10.412 6.012 10.847) 16.193 2.372 ( 6.104 3.524 -7.927) 10.607 5.258 ( 0.802 0.463 2.678) 2.834 5.312 ( -1.412 -0.815 -2.378) 2.883 5.491 ( 4.911 2.835 11.269) 12.615 5.666 ( 0.470 0.271 -2.994) 3.043 7.896 ( -27.380 -15.808 7.920) 32.592 8.210 ( -21.025 -12.139 -20.480) 31.762 ======================= Grid point 637 (77/96) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 6.235 3.600 7.818) 10.628 1.533 ( 4.168 2.406 9.637) 10.772 1.671 ( 4.096 2.365 -6.627) 8.141 1.745 ( 1.952 1.127 -10.389) 10.630 2.394 ( 8.643 4.990 6.259) 11.781 2.507 ( 5.146 2.971 -4.058) 7.196 5.276 ( 0.080 0.046 0.266) 0.281 5.284 ( -0.272 -0.157 -0.469) 0.565 5.589 ( 2.744 1.584 8.388) 8.966 5.679 ( 2.518 1.454 2.283) 3.697 7.334 ( -20.216 -11.671 16.674) 28.687 7.868 ( -9.319 -5.380 -31.641) 33.421 ======================= Grid point 638 (78/96) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 3.319 1.916 6.624) 7.653 1.644 ( 4.648 2.684 5.594) 7.753 1.747 ( 2.441 1.409 -4.124) 4.995 1.776 ( 0.810 0.468 -8.040) 8.094 2.554 ( 5.115 2.953 2.757) 6.518 2.598 ( 2.980 1.721 -1.155) 3.630 5.258 ( -0.769 -0.444 1.781) 1.990 5.303 ( 0.910 0.525 -2.427) 2.644 5.635 ( 2.572 1.485 10.713) 11.117 5.796 ( 6.490 3.747 -2.417) 7.874 6.995 ( -9.665 -5.580 29.149) 31.212 7.746 ( -2.193 -1.266 -39.176) 39.257 ======================= Grid point 639 (79/96) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 2.017 1.165 3.681) 4.356 1.730 ( 2.889 1.668 3.306) 4.697 1.782 ( 0.651 0.376 -1.593) 1.762 1.784 ( -0.039 -0.022 -5.754) 5.754 2.619 ( 1.100 0.635 2.759) 3.037 2.663 ( 2.395 1.383 -1.348) 3.076 5.245 ( -0.364 -0.210 3.057) 3.086 5.320 ( 0.555 0.321 -4.005) 4.056 5.708 ( 3.115 1.799 12.906) 13.398 5.938 ( 5.177 2.989 -8.134) 10.095 6.857 ( -3.142 -1.814 38.960) 39.129 7.731 ( 0.195 0.112 -42.144) 42.145 ======================= Grid point 640 (80/96) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 0.000 0.000 2.171) 2.171 1.774 ( 0.000 0.000 1.164) 1.164 1.779 ( -0.000 -0.000 0.644) 0.644 1.781 ( -0.000 -0.000 -4.568) 4.568 2.630 ( 0.000 0.000 3.625) 3.625 2.691 ( 0.000 0.000 -2.189) 2.189 5.241 ( 0.000 0.000 3.506) 3.506 5.326 ( 0.000 0.000 -4.561) 4.561 5.748 ( 0.000 0.000 13.671) 13.671 6.003 ( -0.000 -0.000 -10.622) 10.622 6.824 ( 0.000 0.000 42.836) 42.836 7.735 ( 0.000 0.000 -42.825) 42.825 ======================= Grid point 649 (81/96) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 4.155 7.196 12.716) 15.191 1.229 ( 4.392 7.606 12.962) 15.658 1.419 ( 3.177 5.503 -11.656) 13.275 1.495 ( 4.076 7.059 -12.329) 14.780 1.900 ( 4.012 6.949 17.770) 19.498 2.229 ( 1.790 3.100 -13.391) 13.861 5.243 ( 0.406 0.702 5.639) 5.697 5.345 ( 2.300 3.984 10.389) 11.362 5.353 ( -0.313 -0.542 -3.785) 3.836 5.574 ( 3.472 6.014 -9.118) 11.461 8.673 ( -13.784 -23.874 11.197) 29.755 8.961 ( -15.738 -27.259 -15.183) 34.946 ======================= Grid point 650 (82/96) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 4.898 8.216 10.765) 14.401 1.372 ( 5.107 4.433 12.242) 13.986 1.541 ( 3.514 6.762 -9.891) 12.486 1.629 ( 4.567 3.796 -12.054) 13.437 2.081 ( 7.687 8.269 12.713) 17.003 2.317 ( 4.228 4.025 -9.355) 11.027 5.261 ( 0.384 1.544 3.465) 3.813 5.325 ( -1.121 -1.120 -2.246) 2.749 5.448 ( 3.990 4.250 11.642) 13.019 5.659 ( 1.353 1.774 -5.713) 6.134 8.147 ( -20.739 -20.404 4.182) 29.392 8.362 ( -18.997 -26.466 -14.633) 35.713 ======================= Grid point 651 (83/96) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 4.079 4.013 9.976) 11.500 1.510 ( 4.648 6.852 9.235) 12.403 1.659 ( 2.394 5.919 -8.214) 10.403 1.721 ( 2.884 2.335 -10.754) 11.376 2.300 ( 8.421 6.676 7.820) 13.290 2.440 ( 5.437 2.922 -5.040) 7.969 5.281 ( -0.305 1.028 1.158) 1.578 5.295 ( -0.826 -0.343 -0.099) 0.899 5.564 ( 3.899 4.767 8.604) 10.580 5.666 ( -0.066 -0.216 1.415) 1.433 7.578 ( -22.722 -14.899 6.870) 28.026 7.905 ( -7.982 -17.471 -22.667) 29.711 ======================= Grid point 652 (84/96) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 4.091 1.617 7.889) 9.033 1.648 ( 2.710 7.755 6.510) 10.482 1.732 ( 1.729 1.829 -7.845) 8.239 1.786 ( 0.610 4.715 -6.853) 8.340 2.484 ( 6.550 3.790 3.766) 8.453 2.544 ( 4.386 0.594 -1.652) 4.724 5.256 ( -0.697 -1.889 2.242) 3.013 5.303 ( -0.167 1.105 -2.014) 2.303 5.627 ( 0.621 2.136 9.455) 9.713 5.741 ( 5.439 5.322 0.377) 7.619 7.144 ( -14.441 -6.765 18.849) 24.690 7.713 ( -0.041 -9.461 -32.501) 33.850 ======================= Grid point 653 (85/96) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 3.476 0.536 4.980) 6.097 1.751 ( 0.526 6.726 3.482) 7.592 1.762 ( 1.345 -0.245 -5.902) 6.058 1.830 ( -1.541 5.554 -3.141) 6.564 2.588 ( 2.803 0.086 1.903) 3.389 2.613 ( 4.072 0.091 -0.464) 4.100 5.229 ( 0.169 -2.532 3.351) 4.204 5.307 ( 0.456 -0.522 -3.854) 3.916 5.682 ( 2.561 2.883 12.767) 13.337 5.896 ( 5.038 6.158 -6.238) 10.110 6.937 ( -6.784 0.109 30.718) 31.458 7.676 ( 3.166 -5.270 -37.167) 37.672 ======================= Grid point 654 (86/96) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 1.901 -0.464 2.372) 3.075 1.764 ( 0.632 -1.375 -4.894) 5.122 1.815 ( -1.049 6.116 2.062) 6.539 1.841 ( -3.228 4.993 -0.319) 5.954 2.612 ( 1.293 -1.322 3.109) 3.617 2.665 ( 2.233 -1.106 -2.006) 3.199 5.214 ( 1.149 -2.798 4.083) 5.081 5.309 ( 0.968 -1.498 -4.891) 5.206 5.745 ( 1.349 1.653 14.358) 14.515 6.008 ( 1.553 3.714 -10.453) 11.201 6.876 ( -3.485 3.711 37.646) 37.989 7.687 ( 3.009 -4.102 -38.532) 38.867 ======================= Grid point 664 (87/96) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 2.214 3.835 10.924) 11.787 1.504 ( 5.321 9.217 8.690) 13.740 1.690 ( 1.427 2.472 -11.320) 11.675 1.690 ( 4.355 7.543 -8.367) 12.078 2.258 ( 5.210 9.025 8.341) 13.348 2.403 ( 2.521 4.366 -5.150) 7.207 5.296 ( -1.069 -1.852 1.413) 2.563 5.298 ( 1.055 1.827 0.850) 2.274 5.552 ( 3.722 6.447 8.602) 11.376 5.667 ( -0.447 -0.775 0.619) 1.088 7.772 ( -10.035 -17.381 -6.854) 21.208 7.818 ( -14.503 -25.120 -9.378) 30.484 ======================= Grid point 665 (88/96) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 2.575 2.473 8.549) 9.265 1.675 ( 3.809 7.797 4.654) 9.847 1.727 ( 1.029 2.257 -7.643) 8.035 1.831 ( 2.525 7.894 -6.833) 10.742 2.422 ( 5.288 5.387 4.161) 8.619 2.480 ( 3.137 1.121 -1.143) 3.522 5.251 ( -1.397 -2.633 3.953) 4.950 5.321 ( -0.338 0.860 -2.322) 2.499 5.646 ( -0.544 1.034 8.324) 8.406 5.709 ( 5.523 7.217 2.342) 9.384 7.341 ( -16.526 -8.845 2.313) 18.886 7.572 ( 1.577 -14.420 -18.869) 23.800 ======================= Grid point 666 (89/96) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 2.904 1.183 5.721) 6.524 1.732 ( 1.120 -0.810 -7.626) 7.750 1.824 ( 1.206 9.297 4.705) 10.489 1.927 ( -0.772 8.408 -4.648) 9.639 2.531 ( 3.093 -1.340 1.510) 3.694 2.540 ( 4.278 1.397 0.577) 4.537 5.202 ( -0.704 -3.473 4.484) 5.715 5.302 ( -1.038 -1.503 -4.475) 4.834 5.674 ( 1.668 2.623 13.208) 13.568 5.881 ( 5.027 7.971 -5.150) 10.740 7.080 ( -9.142 0.312 15.910) 18.352 7.530 ( 5.403 -8.016 -25.168) 26.961 ======================= Grid point 667 (90/96) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 2.566 0.004 2.817) 3.811 1.733 ( 0.762 -2.016 -5.661) 6.057 1.917 ( -1.159 9.157 3.024) 9.713 1.971 ( -3.637 8.171 -1.899) 9.143 2.560 ( 2.590 -2.528 2.403) 4.344 2.603 ( 3.088 -1.410 -1.721) 3.806 5.163 ( 0.515 -3.850 4.596) 6.018 5.272 ( 0.454 -2.967 -5.486) 6.253 5.735 ( 1.948 2.247 15.456) 15.740 6.019 ( 2.679 5.511 -10.631) 12.271 7.001 ( -4.939 5.942 25.746) 26.880 7.563 ( 5.387 -5.422 -27.059) 28.118 ======================= Grid point 668 (91/96) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.739 -1.280 1.117) 1.852 1.726 ( 1.236 -2.141 -4.251) 4.918 1.964 ( -4.645 8.046 0.897) 9.334 1.968 ( -4.423 7.662 0.705) 8.875 2.570 ( 1.670 -2.893 2.505) 4.175 2.622 ( 1.819 -3.151 -2.510) 4.421 5.147 ( 1.992 -3.450 4.760) 6.207 5.262 ( 1.816 -3.146 -5.903) 6.931 5.766 ( -0.264 0.458 16.206) 16.214 6.071 ( -1.341 2.322 -12.401) 12.688 6.993 ( -4.344 7.525 28.966) 30.241 7.586 ( 3.295 -5.707 -27.307) 28.091 ======================= Grid point 680 (92/96) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 1.240 2.148 5.862) 6.365 1.717 ( -0.095 -0.165 -7.927) 7.929 1.865 ( 4.707 8.152 4.958) 10.639 1.984 ( 4.086 7.076 -5.870) 10.061 2.488 ( -0.071 -0.122 2.402) 2.407 2.509 ( 1.861 3.224 0.473) 3.752 5.190 ( -1.913 -3.314 5.129) 6.399 5.305 ( -1.367 -2.367 -4.975) 5.677 5.673 ( 1.282 2.220 13.445) 13.688 5.878 ( 4.989 8.642 -4.773) 11.061 7.202 ( -3.205 -5.551 3.833) 7.469 7.399 ( -1.429 -2.476 -14.171) 14.457 ======================= Grid point 681 (93/96) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 1.648 0.844 3.000) 3.525 1.707 ( 0.008 -1.579 -6.247) 6.443 2.008 ( 1.859 8.878 3.835) 9.848 2.097 ( -0.169 8.353 -4.319) 9.405 2.486 ( 1.788 -2.797 3.611) 4.906 2.550 ( 1.481 -0.622 -2.235) 2.753 5.129 ( -0.994 -3.452 4.322) 5.620 5.244 ( -1.403 -4.037 -5.860) 7.253 5.726 ( 1.739 2.461 15.960) 16.242 6.024 ( 3.220 5.788 -11.101) 12.927 7.140 ( -3.671 4.926 12.898) 14.286 7.420 ( 5.080 -2.829 -13.311) 14.526 ======================= Grid point 682 (94/96) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 1.438 -0.236 0.478) 1.534 1.689 ( 0.362 -2.187 -4.203) 4.751 2.102 ( -1.442 9.113 2.043) 9.450 2.138 ( -4.705 8.256 -1.207) 9.579 2.497 ( 2.962 -3.727 2.022) 5.173 2.553 ( 1.677 -3.564 -3.122) 5.027 5.093 ( 0.447 -2.740 3.508) 4.473 5.196 ( 1.009 -4.444 -5.917) 7.468 5.768 ( 0.756 1.068 17.073) 17.123 6.099 ( 0.709 2.497 -13.829) 14.070 7.148 ( -3.860 8.064 18.377) 20.436 7.474 ( 4.052 -3.664 -12.859) 13.972 ======================= Grid point 695 (95/96) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.468 0.810 0.359) 1.002 1.675 ( -0.869 -1.506 -4.451) 4.778 2.166 ( 3.958 6.856 3.124) 8.511 2.244 ( 3.387 5.867 -4.174) 7.958 2.429 ( -1.500 -2.599 3.934) 4.948 2.516 ( -1.533 -2.654 -4.017) 5.053 5.078 ( -0.894 -1.549 2.132) 2.783 5.160 ( -2.258 -3.910 -5.298) 6.961 5.766 ( 0.833 1.444 17.228) 17.308 6.104 ( 1.368 2.370 -14.328) 14.587 7.242 ( 2.649 4.588 11.286) 12.467 7.401 ( 0.107 0.185 -3.790) 3.796 ======================= Grid point 696 (96/96) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -0.047 0.081 -1.355) 1.358 1.654 ( 0.666 -1.154 -3.047) 3.325 2.259 ( -3.327 5.762 2.799) 7.218 2.290 ( -4.027 6.975 -1.241) 8.149 2.412 ( 2.820 -4.884 0.503) 5.662 2.470 ( 2.373 -4.110 -4.194) 6.334 5.066 ( -0.087 0.150 0.316) 0.361 5.114 ( 1.878 -3.253 -4.037) 5.515 5.781 ( -0.169 0.292 17.592) 17.595 6.126 ( -0.296 0.512 -14.985) 14.996 7.293 ( -3.439 5.956 10.553) 12.597 7.405 ( 2.019 -3.497 -0.306) 4.050 =================== 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 3/16464 10.0 409.959 409.959 372.875 0.000 -0.000 0.000 3/16464 20.0 89.891 89.891 100.864 0.000 -0.000 0.000 3/16464 30.0 60.185 60.185 69.829 -0.000 -0.000 0.000 3/16464 40.0 38.405 38.405 44.954 -0.000 -0.000 0.000 3/16464 50.0 23.493 23.493 27.716 -0.000 -0.000 0.000 3/16464 60.0 15.270 15.270 18.178 -0.000 -0.000 0.000 3/16464 70.0 10.736 10.736 12.894 -0.000 -0.000 0.000 3/16464 80.0 8.073 8.073 9.769 -0.000 -0.000 0.000 3/16464 90.0 6.395 6.395 7.788 -0.000 -0.000 0.000 3/16464 100.0 5.271 5.271 6.451 -0.000 -0.000 0.000 3/16464 110.0 4.476 4.476 5.501 0.000 -0.000 0.000 3/16464 120.0 3.891 3.891 4.797 0.000 -0.000 0.000 3/16464 130.0 3.444 3.444 4.257 0.000 -0.000 0.000 3/16464 140.0 3.092 3.092 3.830 0.000 -0.000 0.000 3/16464 150.0 2.808 2.808 3.484 0.000 -0.000 0.000 3/16464 160.0 2.574 2.574 3.198 0.000 -0.000 0.000 3/16464 170.0 2.378 2.378 2.958 0.000 -0.000 0.000 3/16464 180.0 2.211 2.211 2.753 0.000 -0.000 0.000 3/16464 190.0 2.067 2.067 2.577 0.000 -0.000 0.000 3/16464 200.0 1.942 1.942 2.422 0.000 -0.000 0.000 3/16464 210.0 1.832 1.832 2.286 0.000 -0.000 0.000 3/16464 220.0 1.734 1.734 2.165 0.000 -0.000 0.000 3/16464 230.0 1.647 1.647 2.057 0.000 -0.000 0.000 3/16464 240.0 1.568 1.568 1.960 0.000 -0.000 0.000 3/16464 250.0 1.497 1.497 1.872 0.000 -0.000 0.000 3/16464 260.0 1.433 1.433 1.792 0.000 -0.000 0.000 3/16464 270.0 1.374 1.374 1.718 0.000 -0.000 0.000 3/16464 280.0 1.320 1.320 1.651 0.000 -0.000 0.000 3/16464 290.0 1.270 1.270 1.589 0.000 -0.000 0.000 3/16464 300.0 1.224 1.224 1.532 0.000 -0.000 0.000 3/16464 310.0 1.181 1.181 1.478 0.000 -0.000 0.000 3/16464 320.0 1.141 1.141 1.429 0.000 -0.000 0.000 3/16464 330.0 1.104 1.104 1.382 0.000 -0.000 0.000 3/16464 340.0 1.069 1.069 1.339 0.000 -0.000 0.000 3/16464 350.0 1.037 1.037 1.299 0.000 -0.000 0.000 3/16464 360.0 1.006 1.006 1.260 0.000 -0.000 0.000 3/16464 370.0 0.977 0.977 1.225 0.000 -0.000 0.000 3/16464 380.0 0.950 0.950 1.191 0.000 -0.000 0.000 3/16464 390.0 0.925 0.925 1.159 0.000 -0.000 0.000 3/16464 400.0 0.900 0.900 1.128 0.000 -0.000 0.000 3/16464 410.0 0.877 0.877 1.100 0.000 -0.000 0.000 3/16464 420.0 0.855 0.855 1.072 0.000 -0.000 0.000 3/16464 430.0 0.835 0.835 1.047 0.000 -0.000 0.000 3/16464 440.0 0.815 0.815 1.022 0.000 -0.000 0.000 3/16464 450.0 0.796 0.796 0.998 0.000 -0.000 0.000 3/16464 460.0 0.778 0.778 0.976 0.000 -0.000 0.000 3/16464 470.0 0.761 0.761 0.955 0.000 -0.000 0.000 3/16464 480.0 0.745 0.745 0.934 0.000 -0.000 0.000 3/16464 490.0 0.729 0.729 0.914 0.000 -0.000 0.000 3/16464 500.0 0.714 0.714 0.896 0.000 -0.000 0.000 3/16464 510.0 0.700 0.700 0.878 0.000 -0.000 0.000 3/16464 520.0 0.686 0.686 0.860 0.000 -0.000 0.000 3/16464 530.0 0.673 0.673 0.844 0.000 -0.000 0.000 3/16464 540.0 0.660 0.660 0.828 0.000 -0.000 0.000 3/16464 550.0 0.647 0.647 0.812 0.000 -0.000 0.000 3/16464 560.0 0.636 0.636 0.797 0.000 -0.000 0.000 3/16464 570.0 0.624 0.624 0.783 0.000 -0.000 0.000 3/16464 580.0 0.613 0.613 0.769 0.000 -0.000 0.000 3/16464 590.0 0.603 0.603 0.756 0.000 -0.000 0.000 3/16464 600.0 0.592 0.592 0.743 0.000 -0.000 0.000 3/16464 610.0 0.582 0.582 0.731 0.000 -0.000 0.000 3/16464 620.0 0.573 0.573 0.719 0.000 -0.000 0.000 3/16464 630.0 0.564 0.564 0.707 0.000 -0.000 0.000 3/16464 640.0 0.555 0.555 0.696 0.000 -0.000 0.000 3/16464 650.0 0.546 0.546 0.685 0.000 -0.000 0.000 3/16464 660.0 0.538 0.538 0.675 0.000 -0.000 0.000 3/16464 670.0 0.529 0.529 0.664 0.000 -0.000 0.000 3/16464 680.0 0.521 0.521 0.654 0.000 -0.000 0.000 3/16464 690.0 0.514 0.514 0.645 0.000 -0.000 0.000 3/16464 700.0 0.506 0.506 0.635 0.000 -0.000 0.000 3/16464 710.0 0.499 0.499 0.626 0.000 -0.000 0.000 3/16464 720.0 0.492 0.492 0.618 0.000 -0.000 0.000 3/16464 730.0 0.485 0.485 0.609 0.000 -0.000 0.000 3/16464 740.0 0.479 0.479 0.601 0.000 -0.000 0.000 3/16464 750.0 0.472 0.472 0.593 0.000 -0.000 0.000 3/16464 760.0 0.466 0.466 0.585 0.000 -0.000 0.000 3/16464 770.0 0.460 0.460 0.577 0.000 -0.000 0.000 3/16464 780.0 0.454 0.454 0.570 0.000 -0.000 0.000 3/16464 790.0 0.448 0.448 0.562 0.000 -0.000 0.000 3/16464 800.0 0.442 0.442 0.555 0.000 -0.000 0.000 3/16464 810.0 0.437 0.437 0.548 0.000 -0.000 0.000 3/16464 820.0 0.431 0.431 0.541 0.000 -0.000 0.000 3/16464 830.0 0.426 0.426 0.535 0.000 -0.000 0.000 3/16464 840.0 0.421 0.421 0.528 0.000 -0.000 0.000 3/16464 850.0 0.416 0.416 0.522 0.000 -0.000 0.000 3/16464 860.0 0.411 0.411 0.516 0.000 -0.000 0.000 3/16464 870.0 0.406 0.406 0.510 0.000 -0.000 0.000 3/16464 880.0 0.402 0.402 0.504 0.000 -0.000 0.000 3/16464 890.0 0.397 0.397 0.499 0.000 -0.000 0.000 3/16464 900.0 0.393 0.393 0.493 0.000 -0.000 0.000 3/16464 910.0 0.388 0.388 0.488 0.000 -0.000 0.000 3/16464 920.0 0.384 0.384 0.482 0.000 -0.000 0.000 3/16464 930.0 0.380 0.380 0.477 0.000 -0.000 0.000 3/16464 940.0 0.376 0.376 0.472 0.000 -0.000 0.000 3/16464 950.0 0.372 0.372 0.467 0.000 -0.000 0.000 3/16464 960.0 0.368 0.368 0.462 0.000 -0.000 0.000 3/16464 970.0 0.364 0.364 0.457 0.000 -0.000 0.000 3/16464 980.0 0.360 0.360 0.452 0.000 -0.000 0.000 3/16464 990.0 0.357 0.357 0.448 0.000 -0.000 0.000 3/16464 1000.0 0.353 0.353 0.443 0.000 -0.000 0.000 3/16464 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:59:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|