----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:30:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.000051131183142 0.000000000000000 0.000000000000000 b -4.000025565591571 6.928247511179035 0.000000000000000 c 0.000000000000000 0.000000000000000 6.981279020000000 Atomic positions (fractional): *1 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 2 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *4 I 0.32986536760440 0.32986536760440 0.76136922181059 126.904 5 I 0.67013463239560 0.67013463239560 0.23863077818941 126.904 6 I 0.67013463239560 0.00000000000000 0.76136922181059 126.904 7 I 0.32986536760440 0.00000000000000 0.23863077818941 126.904 8 I 0.00000000000000 0.32986536760440 0.23863077818941 126.904 9 I 0.00000000000000 0.67013463239560 0.76136922181059 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.000051131183142 0.000000000000000 0.000000000000000 b -4.000025565591571 6.928247511179035 0.000000000000000 c 0.000000000000000 0.000000000000000 6.981279020000000 Atomic positions (fractional): *1 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 2 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 *4 I 0.32986536760440 0.32986536760440 0.76136922181059 126.904 > 4 5 I 0.67013463239560 0.67013463239560 0.23863077818941 126.904 > 5 6 I 0.67013463239560 0.00000000000000 0.76136922181059 126.904 > 6 7 I 0.32986536760440 0.00000000000000 0.23863077818941 126.904 > 7 8 I 0.00000000000000 0.32986536760440 0.23863077818941 126.904 > 8 9 I 0.00000000000000 0.67013463239560 0.76136922181059 126.904 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.000102262366283 0.000000000000000 0.000000000000000 b -8.000051131183142 13.856495022358070 0.000000000000000 c 0.000000000000000 0.000000000000000 20.943837060000000 Atomic positions (fractional): *1 Sr 0.16666666666667 0.33333333333333 0.16666666666667 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.16666666666667 87.620 > 1 3 Sr 0.16666666666667 0.83333333333333 0.16666666666667 87.620 > 1 4 Sr 0.66666666666667 0.83333333333333 0.16666666666667 87.620 > 1 5 Sr 0.16666666666667 0.33333333333333 0.50000000000000 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 1 7 Sr 0.16666666666667 0.83333333333333 0.50000000000000 87.620 > 1 8 Sr 0.66666666666667 0.83333333333333 0.50000000000000 87.620 > 1 9 Sr 0.16666666666667 0.33333333333333 0.83333333333333 87.620 > 1 10 Sr 0.66666666666667 0.33333333333333 0.83333333333333 87.620 > 1 11 Sr 0.16666666666667 0.83333333333333 0.83333333333333 87.620 > 1 12 Sr 0.66666666666667 0.83333333333333 0.83333333333333 87.620 > 1 13 Sr 0.33333333333333 0.16666666666667 0.16666666666667 87.620 > 2 14 Sr 0.83333333333333 0.16666666666667 0.16666666666667 87.620 > 2 15 Sr 0.33333333333333 0.66666666666667 0.16666666666667 87.620 > 2 16 Sr 0.83333333333333 0.66666666666667 0.16666666666667 87.620 > 2 17 Sr 0.33333333333333 0.16666666666667 0.50000000000000 87.620 > 2 18 Sr 0.83333333333333 0.16666666666667 0.50000000000000 87.620 > 2 19 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 2 20 Sr 0.83333333333333 0.66666666666667 0.50000000000000 87.620 > 2 21 Sr 0.33333333333333 0.16666666666667 0.83333333333333 87.620 > 2 22 Sr 0.83333333333333 0.16666666666667 0.83333333333333 87.620 > 2 23 Sr 0.33333333333333 0.66666666666667 0.83333333333333 87.620 > 2 24 Sr 0.83333333333333 0.66666666666667 0.83333333333333 87.620 > 2 *25 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 26 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 3 27 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 3 28 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 3 29 Ca 0.00000000000000 0.00000000000000 0.33333333333333 40.078 > 3 30 Ca 0.50000000000000 0.00000000000000 0.33333333333333 40.078 > 3 31 Ca 0.00000000000000 0.50000000000000 0.33333333333333 40.078 > 3 32 Ca 0.50000000000000 0.50000000000000 0.33333333333333 40.078 > 3 33 Ca 0.00000000000000 0.00000000000000 0.66666666666667 40.078 > 3 34 Ca 0.50000000000000 0.00000000000000 0.66666666666667 40.078 > 3 35 Ca 0.00000000000000 0.50000000000000 0.66666666666667 40.078 > 3 36 Ca 0.50000000000000 0.50000000000000 0.66666666666667 40.078 > 3 *37 I 0.16493268380220 0.16493268380220 0.25378974060353 126.904 > 4 38 I 0.66493268380220 0.16493268380220 0.25378974060353 126.904 > 4 39 I 0.16493268380220 0.66493268380220 0.25378974060353 126.904 > 4 40 I 0.66493268380220 0.66493268380220 0.25378974060353 126.904 > 4 41 I 0.16493268380220 0.16493268380220 0.58712307393686 126.904 > 4 42 I 0.66493268380220 0.16493268380220 0.58712307393686 126.904 > 4 43 I 0.16493268380220 0.66493268380220 0.58712307393686 126.904 > 4 44 I 0.66493268380220 0.66493268380220 0.58712307393686 126.904 > 4 45 I 0.16493268380220 0.16493268380220 0.92045640727020 126.904 > 4 46 I 0.66493268380220 0.16493268380220 0.92045640727020 126.904 > 4 47 I 0.16493268380220 0.66493268380220 0.92045640727020 126.904 > 4 48 I 0.66493268380220 0.66493268380220 0.92045640727020 126.904 > 4 49 I 0.33506731619780 0.33506731619780 0.07954359272980 126.904 > 5 50 I 0.83506731619780 0.33506731619780 0.07954359272980 126.904 > 5 51 I 0.33506731619780 0.83506731619780 0.07954359272980 126.904 > 5 52 I 0.83506731619780 0.83506731619780 0.07954359272980 126.904 > 5 53 I 0.33506731619780 0.33506731619780 0.41287692606314 126.904 > 5 54 I 0.83506731619780 0.33506731619780 0.41287692606314 126.904 > 5 55 I 0.33506731619780 0.83506731619780 0.41287692606314 126.904 > 5 56 I 0.83506731619780 0.83506731619780 0.41287692606314 126.904 > 5 57 I 0.33506731619780 0.33506731619780 0.74621025939647 126.904 > 5 58 I 0.83506731619780 0.33506731619780 0.74621025939647 126.904 > 5 59 I 0.33506731619780 0.83506731619780 0.74621025939647 126.904 > 5 60 I 0.83506731619780 0.83506731619780 0.74621025939647 126.904 > 5 61 I 0.33506731619780 0.00000000000000 0.25378974060353 126.904 > 6 62 I 0.83506731619780 0.00000000000000 0.25378974060353 126.904 > 6 63 I 0.33506731619780 0.50000000000000 0.25378974060353 126.904 > 6 64 I 0.83506731619780 0.50000000000000 0.25378974060353 126.904 > 6 65 I 0.33506731619780 0.00000000000000 0.58712307393686 126.904 > 6 66 I 0.83506731619780 0.00000000000000 0.58712307393686 126.904 > 6 67 I 0.33506731619780 0.50000000000000 0.58712307393686 126.904 > 6 68 I 0.83506731619780 0.50000000000000 0.58712307393686 126.904 > 6 69 I 0.33506731619780 0.00000000000000 0.92045640727020 126.904 > 6 70 I 0.83506731619780 0.00000000000000 0.92045640727020 126.904 > 6 71 I 0.33506731619780 0.50000000000000 0.92045640727020 126.904 > 6 72 I 0.83506731619780 0.50000000000000 0.92045640727020 126.904 > 6 73 I 0.16493268380220 0.00000000000000 0.07954359272980 126.904 > 7 74 I 0.66493268380220 0.00000000000000 0.07954359272980 126.904 > 7 75 I 0.16493268380220 0.50000000000000 0.07954359272980 126.904 > 7 76 I 0.66493268380220 0.50000000000000 0.07954359272980 126.904 > 7 77 I 0.16493268380220 0.00000000000000 0.41287692606314 126.904 > 7 78 I 0.66493268380220 0.00000000000000 0.41287692606314 126.904 > 7 79 I 0.16493268380220 0.50000000000000 0.41287692606314 126.904 > 7 80 I 0.66493268380220 0.50000000000000 0.41287692606314 126.904 > 7 81 I 0.16493268380220 0.00000000000000 0.74621025939647 126.904 > 7 82 I 0.66493268380220 0.00000000000000 0.74621025939647 126.904 > 7 83 I 0.16493268380220 0.50000000000000 0.74621025939647 126.904 > 7 84 I 0.66493268380220 0.50000000000000 0.74621025939647 126.904 > 7 85 I 0.00000000000000 0.16493268380220 0.07954359272980 126.904 > 8 86 I 0.50000000000000 0.16493268380220 0.07954359272980 126.904 > 8 87 I 0.00000000000000 0.66493268380220 0.07954359272980 126.904 > 8 88 I 0.50000000000000 0.66493268380220 0.07954359272980 126.904 > 8 89 I 0.00000000000000 0.16493268380220 0.41287692606314 126.904 > 8 90 I 0.50000000000000 0.16493268380220 0.41287692606314 126.904 > 8 91 I 0.00000000000000 0.66493268380220 0.41287692606314 126.904 > 8 92 I 0.50000000000000 0.66493268380220 0.41287692606314 126.904 > 8 93 I 0.00000000000000 0.16493268380220 0.74621025939647 126.904 > 8 94 I 0.50000000000000 0.16493268380220 0.74621025939647 126.904 > 8 95 I 0.00000000000000 0.66493268380220 0.74621025939647 126.904 > 8 96 I 0.50000000000000 0.66493268380220 0.74621025939647 126.904 > 8 97 I 0.00000000000000 0.33506731619780 0.25378974060353 126.904 > 9 98 I 0.50000000000000 0.33506731619780 0.25378974060353 126.904 > 9 99 I 0.00000000000000 0.83506731619780 0.25378974060353 126.904 > 9 100 I 0.50000000000000 0.83506731619780 0.25378974060353 126.904 > 9 101 I 0.00000000000000 0.33506731619780 0.58712307393686 126.904 > 9 102 I 0.50000000000000 0.33506731619780 0.58712307393686 126.904 > 9 103 I 0.00000000000000 0.83506731619780 0.58712307393686 126.904 > 9 104 I 0.50000000000000 0.83506731619780 0.58712307393686 126.904 > 9 105 I 0.00000000000000 0.33506731619780 0.92045640727020 126.904 > 9 106 I 0.50000000000000 0.33506731619780 0.92045640727020 126.904 > 9 107 I 0.00000000000000 0.83506731619780 0.92045640727020 126.904 > 9 108 I 0.50000000000000 0.83506731619780 0.92045640727020 126.904 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7961249 0.0000000 0.0000000 0.0000000 3.7961249 0.0000000 0.0000000 0.0000000 3.7952034 -------------------------- Born effective charges -------------------------- 1 Sr 2.5085474 0.0000000 -0.0000000 -0.0000000 2.5085474 0.0000000 -0.0000000 0.0000000 2.2094249 2 Sr 2.5085474 0.0000000 -0.0000000 -0.0000000 2.5085474 0.0000000 -0.0000000 0.0000000 2.2094249 3 Ca 2.6113582 0.0000000 -0.0000000 -0.0000000 2.6113582 0.0000000 -0.0000000 0.0000000 2.5361671 4 I -1.2453602 -0.0451176 0.3396274 -0.0451176 -1.2974575 0.5882519 0.3653243 0.6327603 -1.1591695 5 I -1.2453602 -0.0451176 0.3396274 -0.0451176 -1.2974575 0.5882519 0.3653243 0.6327603 -1.1591695 6 I -1.3235061 -0.0000000 -0.6792548 -0.0000000 -1.2193116 0.0000000 -0.7306487 -0.0000000 -1.1591695 7 I -1.3235061 -0.0000000 -0.6792548 -0.0000000 -1.2193116 0.0000000 -0.7306487 -0.0000000 -1.1591695 8 I -1.2453602 0.0451176 0.3396274 0.0451176 -1.2974575 -0.5882519 0.3653243 -0.6327603 -1.1591695 9 I -1.2453602 0.0451176 0.3396274 0.0451176 -1.2974575 -0.5882519 0.3653243 -0.6327603 -1.1591695 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 4806/4806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 420 Number of blocks in projector: 234 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: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 68 Use standard eigh solver. Tree of FC basis block matrices: - (420, 411), data: False |-- (68, 65), data: True |-- (158, 156), data: True |-- (194, 190), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 160 - Time: 0.319 Solver_block: 160 / 160 - Time: 0.211 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.544 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 4806/4806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 420 Number of blocks in projector: 234 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: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 68 Use standard eigh solver. Tree of FC basis block matrices: - (420, 411), data: False |-- (68, 65), data: True |-- (158, 156), data: True |-- (194, 190), 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 23:30:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:30:42]------------------------- 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): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.000051131183142 0.000000000000000 0.000000000000000 b -4.000025565591571 6.928247511179035 0.000000000000000 c 0.000000000000000 0.000000000000000 6.981279020000000 Atomic positions (fractional): 1 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 2 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 4 I 0.32986536760440 0.32986536760440 0.76136922181059 126.904 5 I 0.67013463239560 0.67013463239560 0.23863077818941 126.904 6 I 0.67013463239560 0.00000000000000 0.76136922181059 126.904 7 I 0.32986536760440 0.00000000000000 0.23863077818941 126.904 8 I 0.00000000000000 0.32986536760440 0.23863077818941 126.904 9 I 0.00000000000000 0.67013463239560 0.76136922181059 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.000102262366283 0.000000000000000 0.000000000000000 b -8.000051131183142 13.856495022358070 0.000000000000000 c 0.000000000000000 0.000000000000000 20.943837060000000 Atomic positions (fractional): 1 Sr 0.16666666666667 0.33333333333333 0.16666666666667 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.16666666666667 87.620 > 1 3 Sr 0.16666666666667 0.83333333333333 0.16666666666667 87.620 > 1 4 Sr 0.66666666666667 0.83333333333333 0.16666666666667 87.620 > 1 5 Sr 0.16666666666667 0.33333333333333 0.50000000000000 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 1 7 Sr 0.16666666666667 0.83333333333333 0.50000000000000 87.620 > 1 8 Sr 0.66666666666667 0.83333333333333 0.50000000000000 87.620 > 1 9 Sr 0.16666666666667 0.33333333333333 0.83333333333333 87.620 > 1 10 Sr 0.66666666666667 0.33333333333333 0.83333333333333 87.620 > 1 11 Sr 0.16666666666667 0.83333333333333 0.83333333333333 87.620 > 1 12 Sr 0.66666666666667 0.83333333333333 0.83333333333333 87.620 > 1 13 Sr 0.33333333333333 0.16666666666667 0.16666666666667 87.620 > 13 14 Sr 0.83333333333333 0.16666666666667 0.16666666666667 87.620 > 13 15 Sr 0.33333333333333 0.66666666666667 0.16666666666667 87.620 > 13 16 Sr 0.83333333333333 0.66666666666667 0.16666666666667 87.620 > 13 17 Sr 0.33333333333333 0.16666666666667 0.50000000000000 87.620 > 13 18 Sr 0.83333333333333 0.16666666666667 0.50000000000000 87.620 > 13 19 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 13 20 Sr 0.83333333333333 0.66666666666667 0.50000000000000 87.620 > 13 21 Sr 0.33333333333333 0.16666666666667 0.83333333333333 87.620 > 13 22 Sr 0.83333333333333 0.16666666666667 0.83333333333333 87.620 > 13 23 Sr 0.33333333333333 0.66666666666667 0.83333333333333 87.620 > 13 24 Sr 0.83333333333333 0.66666666666667 0.83333333333333 87.620 > 13 25 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 25 26 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 25 27 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 25 28 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 25 29 Ca 0.00000000000000 0.00000000000000 0.33333333333333 40.078 > 25 30 Ca 0.50000000000000 0.00000000000000 0.33333333333333 40.078 > 25 31 Ca 0.00000000000000 0.50000000000000 0.33333333333333 40.078 > 25 32 Ca 0.50000000000000 0.50000000000000 0.33333333333333 40.078 > 25 33 Ca 0.00000000000000 0.00000000000000 0.66666666666667 40.078 > 25 34 Ca 0.50000000000000 0.00000000000000 0.66666666666667 40.078 > 25 35 Ca 0.00000000000000 0.50000000000000 0.66666666666667 40.078 > 25 36 Ca 0.50000000000000 0.50000000000000 0.66666666666667 40.078 > 25 37 I 0.16493268380220 0.16493268380220 0.25378974060353 126.904 > 37 38 I 0.66493268380220 0.16493268380220 0.25378974060353 126.904 > 37 39 I 0.16493268380220 0.66493268380220 0.25378974060353 126.904 > 37 40 I 0.66493268380220 0.66493268380220 0.25378974060353 126.904 > 37 41 I 0.16493268380220 0.16493268380220 0.58712307393686 126.904 > 37 42 I 0.66493268380220 0.16493268380220 0.58712307393686 126.904 > 37 43 I 0.16493268380220 0.66493268380220 0.58712307393686 126.904 > 37 44 I 0.66493268380220 0.66493268380220 0.58712307393686 126.904 > 37 45 I 0.16493268380220 0.16493268380220 0.92045640727020 126.904 > 37 46 I 0.66493268380220 0.16493268380220 0.92045640727020 126.904 > 37 47 I 0.16493268380220 0.66493268380220 0.92045640727020 126.904 > 37 48 I 0.66493268380220 0.66493268380220 0.92045640727020 126.904 > 37 49 I 0.33506731619780 0.33506731619780 0.07954359272980 126.904 > 49 50 I 0.83506731619780 0.33506731619780 0.07954359272980 126.904 > 49 51 I 0.33506731619780 0.83506731619780 0.07954359272980 126.904 > 49 52 I 0.83506731619780 0.83506731619780 0.07954359272980 126.904 > 49 53 I 0.33506731619780 0.33506731619780 0.41287692606314 126.904 > 49 54 I 0.83506731619780 0.33506731619780 0.41287692606314 126.904 > 49 55 I 0.33506731619780 0.83506731619780 0.41287692606314 126.904 > 49 56 I 0.83506731619780 0.83506731619780 0.41287692606314 126.904 > 49 57 I 0.33506731619780 0.33506731619780 0.74621025939647 126.904 > 49 58 I 0.83506731619780 0.33506731619780 0.74621025939647 126.904 > 49 59 I 0.33506731619780 0.83506731619780 0.74621025939647 126.904 > 49 60 I 0.83506731619780 0.83506731619780 0.74621025939647 126.904 > 49 61 I 0.33506731619780 0.00000000000000 0.25378974060353 126.904 > 61 62 I 0.83506731619780 0.00000000000000 0.25378974060353 126.904 > 61 63 I 0.33506731619780 0.50000000000000 0.25378974060353 126.904 > 61 64 I 0.83506731619780 0.50000000000000 0.25378974060353 126.904 > 61 65 I 0.33506731619780 0.00000000000000 0.58712307393686 126.904 > 61 66 I 0.83506731619780 0.00000000000000 0.58712307393686 126.904 > 61 67 I 0.33506731619780 0.50000000000000 0.58712307393686 126.904 > 61 68 I 0.83506731619780 0.50000000000000 0.58712307393686 126.904 > 61 69 I 0.33506731619780 0.00000000000000 0.92045640727020 126.904 > 61 70 I 0.83506731619780 0.00000000000000 0.92045640727020 126.904 > 61 71 I 0.33506731619780 0.50000000000000 0.92045640727020 126.904 > 61 72 I 0.83506731619780 0.50000000000000 0.92045640727020 126.904 > 61 73 I 0.16493268380220 0.00000000000000 0.07954359272980 126.904 > 73 74 I 0.66493268380220 0.00000000000000 0.07954359272980 126.904 > 73 75 I 0.16493268380220 0.50000000000000 0.07954359272980 126.904 > 73 76 I 0.66493268380220 0.50000000000000 0.07954359272980 126.904 > 73 77 I 0.16493268380220 0.00000000000000 0.41287692606314 126.904 > 73 78 I 0.66493268380220 0.00000000000000 0.41287692606314 126.904 > 73 79 I 0.16493268380220 0.50000000000000 0.41287692606314 126.904 > 73 80 I 0.66493268380220 0.50000000000000 0.41287692606314 126.904 > 73 81 I 0.16493268380220 0.00000000000000 0.74621025939647 126.904 > 73 82 I 0.66493268380220 0.00000000000000 0.74621025939647 126.904 > 73 83 I 0.16493268380220 0.50000000000000 0.74621025939647 126.904 > 73 84 I 0.66493268380220 0.50000000000000 0.74621025939647 126.904 > 73 85 I 0.00000000000000 0.16493268380220 0.07954359272980 126.904 > 85 86 I 0.50000000000000 0.16493268380220 0.07954359272980 126.904 > 85 87 I 0.00000000000000 0.66493268380220 0.07954359272980 126.904 > 85 88 I 0.50000000000000 0.66493268380220 0.07954359272980 126.904 > 85 89 I 0.00000000000000 0.16493268380220 0.41287692606314 126.904 > 85 90 I 0.50000000000000 0.16493268380220 0.41287692606314 126.904 > 85 91 I 0.00000000000000 0.66493268380220 0.41287692606314 126.904 > 85 92 I 0.50000000000000 0.66493268380220 0.41287692606314 126.904 > 85 93 I 0.00000000000000 0.16493268380220 0.74621025939647 126.904 > 85 94 I 0.50000000000000 0.16493268380220 0.74621025939647 126.904 > 85 95 I 0.00000000000000 0.66493268380220 0.74621025939647 126.904 > 85 96 I 0.50000000000000 0.66493268380220 0.74621025939647 126.904 > 85 97 I 0.00000000000000 0.33506731619780 0.25378974060353 126.904 > 97 98 I 0.50000000000000 0.33506731619780 0.25378974060353 126.904 > 97 99 I 0.00000000000000 0.83506731619780 0.25378974060353 126.904 > 97 100 I 0.50000000000000 0.83506731619780 0.25378974060353 126.904 > 97 101 I 0.00000000000000 0.33506731619780 0.58712307393686 126.904 > 97 102 I 0.50000000000000 0.33506731619780 0.58712307393686 126.904 > 97 103 I 0.00000000000000 0.83506731619780 0.58712307393686 126.904 > 97 104 I 0.50000000000000 0.83506731619780 0.58712307393686 126.904 > 97 105 I 0.00000000000000 0.33506731619780 0.92045640727020 126.904 > 97 106 I 0.50000000000000 0.33506731619780 0.92045640727020 126.904 > 97 107 I 0.00000000000000 0.83506731619780 0.92045640727020 126.904 > 97 108 I 0.50000000000000 0.83506731619780 0.92045640727020 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7961249 0.0000000 0.0000000 0.0000000 3.7961249 0.0000000 0.0000000 0.0000000 3.7952034 -------------------------- Born effective charges -------------------------- 1 Sr 2.5085474 0.0000000 -0.0000000 -0.0000000 2.5085474 0.0000000 -0.0000000 0.0000000 2.2094249 2 Sr 2.5085474 0.0000000 -0.0000000 -0.0000000 2.5085474 0.0000000 -0.0000000 0.0000000 2.2094249 3 Ca 2.6113582 0.0000000 -0.0000000 -0.0000000 2.6113582 0.0000000 -0.0000000 0.0000000 2.5361671 4 I -1.2453602 -0.0451176 0.3396274 -0.0451176 -1.2974575 0.5882519 0.3653243 0.6327603 -1.1591695 5 I -1.2453602 -0.0451176 0.3396274 -0.0451176 -1.2974575 0.5882519 0.3653243 0.6327603 -1.1591695 6 I -1.3235061 -0.0000000 -0.6792548 -0.0000000 -1.2193116 0.0000000 -0.7306487 -0.0000000 -1.1591695 7 I -1.3235061 -0.0000000 -0.6792548 -0.0000000 -1.2193116 0.0000000 -0.7306487 -0.0000000 -1.1591695 8 I -1.2453602 0.0451176 0.3396274 0.0451176 -1.2974575 -0.5882519 0.3653243 -0.6327603 -1.1591695 9 I -1.2453602 0.0451176 0.3396274 0.0451176 -1.2974575 -0.5882519 0.3653243 -0.6327603 -1.1591695 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000002 (zyy) 0.00000002 (zyy) 0.00000002 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:30:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:30:48]------------------------- 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): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.000051131183142 0.000000000000000 0.000000000000000 b -4.000025565591571 6.928247511179035 0.000000000000000 c 0.000000000000000 0.000000000000000 6.981279020000000 Atomic positions (fractional): 1 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 2 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 4 I 0.32986536760440 0.32986536760440 0.76136922181059 126.904 5 I 0.67013463239560 0.67013463239560 0.23863077818941 126.904 6 I 0.67013463239560 0.00000000000000 0.76136922181059 126.904 7 I 0.32986536760440 0.00000000000000 0.23863077818941 126.904 8 I 0.00000000000000 0.32986536760440 0.23863077818941 126.904 9 I 0.00000000000000 0.67013463239560 0.76136922181059 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.000102262366283 0.000000000000000 0.000000000000000 b -8.000051131183142 13.856495022358070 0.000000000000000 c 0.000000000000000 0.000000000000000 20.943837060000000 Atomic positions (fractional): 1 Sr 0.16666666666667 0.33333333333333 0.16666666666667 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.16666666666667 87.620 > 1 3 Sr 0.16666666666667 0.83333333333333 0.16666666666667 87.620 > 1 4 Sr 0.66666666666667 0.83333333333333 0.16666666666667 87.620 > 1 5 Sr 0.16666666666667 0.33333333333333 0.50000000000000 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 1 7 Sr 0.16666666666667 0.83333333333333 0.50000000000000 87.620 > 1 8 Sr 0.66666666666667 0.83333333333333 0.50000000000000 87.620 > 1 9 Sr 0.16666666666667 0.33333333333333 0.83333333333333 87.620 > 1 10 Sr 0.66666666666667 0.33333333333333 0.83333333333333 87.620 > 1 11 Sr 0.16666666666667 0.83333333333333 0.83333333333333 87.620 > 1 12 Sr 0.66666666666667 0.83333333333333 0.83333333333333 87.620 > 1 13 Sr 0.33333333333333 0.16666666666667 0.16666666666667 87.620 > 13 14 Sr 0.83333333333333 0.16666666666667 0.16666666666667 87.620 > 13 15 Sr 0.33333333333333 0.66666666666667 0.16666666666667 87.620 > 13 16 Sr 0.83333333333333 0.66666666666667 0.16666666666667 87.620 > 13 17 Sr 0.33333333333333 0.16666666666667 0.50000000000000 87.620 > 13 18 Sr 0.83333333333333 0.16666666666667 0.50000000000000 87.620 > 13 19 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 13 20 Sr 0.83333333333333 0.66666666666667 0.50000000000000 87.620 > 13 21 Sr 0.33333333333333 0.16666666666667 0.83333333333333 87.620 > 13 22 Sr 0.83333333333333 0.16666666666667 0.83333333333333 87.620 > 13 23 Sr 0.33333333333333 0.66666666666667 0.83333333333333 87.620 > 13 24 Sr 0.83333333333333 0.66666666666667 0.83333333333333 87.620 > 13 25 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 25 26 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 25 27 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 25 28 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 25 29 Ca 0.00000000000000 0.00000000000000 0.33333333333333 40.078 > 25 30 Ca 0.50000000000000 0.00000000000000 0.33333333333333 40.078 > 25 31 Ca 0.00000000000000 0.50000000000000 0.33333333333333 40.078 > 25 32 Ca 0.50000000000000 0.50000000000000 0.33333333333333 40.078 > 25 33 Ca 0.00000000000000 0.00000000000000 0.66666666666667 40.078 > 25 34 Ca 0.50000000000000 0.00000000000000 0.66666666666667 40.078 > 25 35 Ca 0.00000000000000 0.50000000000000 0.66666666666667 40.078 > 25 36 Ca 0.50000000000000 0.50000000000000 0.66666666666667 40.078 > 25 37 I 0.16493268380220 0.16493268380220 0.25378974060353 126.904 > 37 38 I 0.66493268380220 0.16493268380220 0.25378974060353 126.904 > 37 39 I 0.16493268380220 0.66493268380220 0.25378974060353 126.904 > 37 40 I 0.66493268380220 0.66493268380220 0.25378974060353 126.904 > 37 41 I 0.16493268380220 0.16493268380220 0.58712307393686 126.904 > 37 42 I 0.66493268380220 0.16493268380220 0.58712307393686 126.904 > 37 43 I 0.16493268380220 0.66493268380220 0.58712307393686 126.904 > 37 44 I 0.66493268380220 0.66493268380220 0.58712307393686 126.904 > 37 45 I 0.16493268380220 0.16493268380220 0.92045640727020 126.904 > 37 46 I 0.66493268380220 0.16493268380220 0.92045640727020 126.904 > 37 47 I 0.16493268380220 0.66493268380220 0.92045640727020 126.904 > 37 48 I 0.66493268380220 0.66493268380220 0.92045640727020 126.904 > 37 49 I 0.33506731619780 0.33506731619780 0.07954359272980 126.904 > 49 50 I 0.83506731619780 0.33506731619780 0.07954359272980 126.904 > 49 51 I 0.33506731619780 0.83506731619780 0.07954359272980 126.904 > 49 52 I 0.83506731619780 0.83506731619780 0.07954359272980 126.904 > 49 53 I 0.33506731619780 0.33506731619780 0.41287692606314 126.904 > 49 54 I 0.83506731619780 0.33506731619780 0.41287692606314 126.904 > 49 55 I 0.33506731619780 0.83506731619780 0.41287692606314 126.904 > 49 56 I 0.83506731619780 0.83506731619780 0.41287692606314 126.904 > 49 57 I 0.33506731619780 0.33506731619780 0.74621025939647 126.904 > 49 58 I 0.83506731619780 0.33506731619780 0.74621025939647 126.904 > 49 59 I 0.33506731619780 0.83506731619780 0.74621025939647 126.904 > 49 60 I 0.83506731619780 0.83506731619780 0.74621025939647 126.904 > 49 61 I 0.33506731619780 0.00000000000000 0.25378974060353 126.904 > 61 62 I 0.83506731619780 0.00000000000000 0.25378974060353 126.904 > 61 63 I 0.33506731619780 0.50000000000000 0.25378974060353 126.904 > 61 64 I 0.83506731619780 0.50000000000000 0.25378974060353 126.904 > 61 65 I 0.33506731619780 0.00000000000000 0.58712307393686 126.904 > 61 66 I 0.83506731619780 0.00000000000000 0.58712307393686 126.904 > 61 67 I 0.33506731619780 0.50000000000000 0.58712307393686 126.904 > 61 68 I 0.83506731619780 0.50000000000000 0.58712307393686 126.904 > 61 69 I 0.33506731619780 0.00000000000000 0.92045640727020 126.904 > 61 70 I 0.83506731619780 0.00000000000000 0.92045640727020 126.904 > 61 71 I 0.33506731619780 0.50000000000000 0.92045640727020 126.904 > 61 72 I 0.83506731619780 0.50000000000000 0.92045640727020 126.904 > 61 73 I 0.16493268380220 0.00000000000000 0.07954359272980 126.904 > 73 74 I 0.66493268380220 0.00000000000000 0.07954359272980 126.904 > 73 75 I 0.16493268380220 0.50000000000000 0.07954359272980 126.904 > 73 76 I 0.66493268380220 0.50000000000000 0.07954359272980 126.904 > 73 77 I 0.16493268380220 0.00000000000000 0.41287692606314 126.904 > 73 78 I 0.66493268380220 0.00000000000000 0.41287692606314 126.904 > 73 79 I 0.16493268380220 0.50000000000000 0.41287692606314 126.904 > 73 80 I 0.66493268380220 0.50000000000000 0.41287692606314 126.904 > 73 81 I 0.16493268380220 0.00000000000000 0.74621025939647 126.904 > 73 82 I 0.66493268380220 0.00000000000000 0.74621025939647 126.904 > 73 83 I 0.16493268380220 0.50000000000000 0.74621025939647 126.904 > 73 84 I 0.66493268380220 0.50000000000000 0.74621025939647 126.904 > 73 85 I 0.00000000000000 0.16493268380220 0.07954359272980 126.904 > 85 86 I 0.50000000000000 0.16493268380220 0.07954359272980 126.904 > 85 87 I 0.00000000000000 0.66493268380220 0.07954359272980 126.904 > 85 88 I 0.50000000000000 0.66493268380220 0.07954359272980 126.904 > 85 89 I 0.00000000000000 0.16493268380220 0.41287692606314 126.904 > 85 90 I 0.50000000000000 0.16493268380220 0.41287692606314 126.904 > 85 91 I 0.00000000000000 0.66493268380220 0.41287692606314 126.904 > 85 92 I 0.50000000000000 0.66493268380220 0.41287692606314 126.904 > 85 93 I 0.00000000000000 0.16493268380220 0.74621025939647 126.904 > 85 94 I 0.50000000000000 0.16493268380220 0.74621025939647 126.904 > 85 95 I 0.00000000000000 0.66493268380220 0.74621025939647 126.904 > 85 96 I 0.50000000000000 0.66493268380220 0.74621025939647 126.904 > 85 97 I 0.00000000000000 0.33506731619780 0.25378974060353 126.904 > 97 98 I 0.50000000000000 0.33506731619780 0.25378974060353 126.904 > 97 99 I 0.00000000000000 0.83506731619780 0.25378974060353 126.904 > 97 100 I 0.50000000000000 0.83506731619780 0.25378974060353 126.904 > 97 101 I 0.00000000000000 0.33506731619780 0.58712307393686 126.904 > 97 102 I 0.50000000000000 0.33506731619780 0.58712307393686 126.904 > 97 103 I 0.00000000000000 0.83506731619780 0.58712307393686 126.904 > 97 104 I 0.50000000000000 0.83506731619780 0.58712307393686 126.904 > 97 105 I 0.00000000000000 0.33506731619780 0.92045640727020 126.904 > 97 106 I 0.50000000000000 0.33506731619780 0.92045640727020 126.904 > 97 107 I 0.00000000000000 0.83506731619780 0.92045640727020 126.904 > 97 108 I 0.50000000000000 0.83506731619780 0.92045640727020 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7961249 0.0000000 0.0000000 0.0000000 3.7961249 0.0000000 0.0000000 0.0000000 3.7952034 -------------------------- Born effective charges -------------------------- 1 Sr 2.5085474 0.0000000 -0.0000000 -0.0000000 2.5085474 0.0000000 -0.0000000 0.0000000 2.2094249 2 Sr 2.5085474 0.0000000 -0.0000000 -0.0000000 2.5085474 0.0000000 -0.0000000 0.0000000 2.2094249 3 Ca 2.6113582 0.0000000 -0.0000000 -0.0000000 2.6113582 0.0000000 -0.0000000 0.0000000 2.5361671 4 I -1.2453602 -0.0451176 0.3396274 -0.0451176 -1.2974575 0.5882519 0.3653243 0.6327603 -1.1591695 5 I -1.2453602 -0.0451176 0.3396274 -0.0451176 -1.2974575 0.5882519 0.3653243 0.6327603 -1.1591695 6 I -1.3235061 -0.0000000 -0.6792548 -0.0000000 -1.2193116 0.0000000 -0.7306487 -0.0000000 -1.1591695 7 I -1.3235061 -0.0000000 -0.6792548 -0.0000000 -1.2193116 0.0000000 -0.7306487 -0.0000000 -1.1591695 8 I -1.2453602 0.0451176 0.3396274 0.0451176 -1.2974575 -0.5882519 0.3653243 -0.6327603 -1.1591695 9 I -1.2453602 0.0451176 0.3396274 0.0451176 -1.2974575 -0.5882519 0.3653243 -0.6327603 -1.1591695 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zyy) 0.00000002 (zyy) 0.00000002 (zyy) 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 ... [ 7 7 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: 0.57, Number of G-points: 277, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 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 0.478 ( 0.000 0.000 0.000) 0.000 0.756 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 9.973 5.758 0.000) 11.516 0.322 ( 11.814 6.821 0.000) 13.642 0.516 ( 20.206 11.666 0.000) 23.331 0.556 ( 5.641 3.257 0.000) 6.513 0.814 ( 5.250 3.031 0.000) 6.063 0.917 ( -2.479 -1.431 0.000) 2.862 0.951 ( -1.561 -0.901 0.000) 1.803 1.057 ( 2.332 1.347 0.000) 2.693 1.096 ( 3.750 2.165 0.000) 4.330 1.412 ( -1.285 -0.742 0.000) 1.484 1.757 ( -8.534 -4.927 0.000) 9.854 1.807 ( -5.286 -3.052 0.000) 6.104 2.207 ( -5.852 -3.379 0.000) 6.757 2.239 ( -3.480 -2.009 0.000) 4.019 2.349 ( -0.040 -0.023 0.000) 0.047 2.416 ( -0.058 -0.033 0.000) 0.067 2.522 ( 6.109 3.527 0.000) 7.054 3.077 ( -6.483 -3.743 0.000) 7.486 3.325 ( 1.582 0.914 0.000) 1.827 3.527 ( -0.770 -0.445 0.000) 0.889 3.754 ( -1.739 -1.004 0.000) 2.008 3.780 ( -3.074 -1.775 0.000) 3.550 3.902 ( 3.689 2.130 0.000) 4.259 4.112 ( 7.896 4.558 0.000) 9.117 4.464 ( -2.117 -1.222 0.000) 2.444 4.810 ( 2.444 1.411 0.000) 2.822 5.578 ( -1.748 -1.009 0.000) 2.018 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 6.246 3.606 0.000) 7.212 0.557 ( 8.243 4.759 0.000) 9.518 0.674 ( 3.088 1.783 0.000) 3.565 0.870 ( 5.207 3.006 0.000) 6.012 0.879 ( 0.793 0.458 0.000) 0.916 0.975 ( 6.631 3.828 0.000) 7.657 1.021 ( 8.199 4.734 0.000) 9.468 1.104 ( 3.460 1.998 0.000) 3.996 1.180 ( 1.348 0.778 0.000) 1.557 1.346 ( -4.282 -2.472 0.000) 4.944 1.590 ( -1.481 -0.855 0.000) 1.711 1.648 ( -7.136 -4.120 0.000) 8.240 2.091 ( -3.509 -2.026 0.000) 4.052 2.176 ( -2.353 -1.359 0.000) 2.717 2.346 ( -0.337 -0.195 0.000) 0.389 2.352 ( -5.093 -2.940 0.000) 5.880 2.636 ( 3.119 1.801 0.000) 3.601 2.897 ( -7.623 -4.401 0.000) 8.802 3.369 ( 1.945 1.123 0.000) 2.246 3.506 ( -0.969 -0.559 0.000) 1.119 3.708 ( -2.151 -1.242 0.000) 2.484 3.713 ( -2.477 -1.430 0.000) 2.860 3.976 ( 2.153 1.243 0.000) 2.487 4.303 ( 7.401 4.273 0.000) 8.546 4.414 ( -1.677 -0.968 0.000) 1.937 4.886 ( 3.583 2.068 0.000) 4.137 5.525 ( -2.499 -1.443 0.000) 2.885 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 3.356 1.937 0.000) 3.875 0.633 ( -1.462 -0.844 0.000) 1.688 0.783 ( 5.726 3.306 0.000) 6.612 0.922 ( 1.503 0.868 0.000) 1.735 0.926 ( 2.964 1.711 0.000) 3.423 1.034 ( -2.402 -1.387 0.000) 2.773 1.052 ( -6.856 -3.958 0.000) 7.917 1.118 ( 2.187 1.263 0.000) 2.526 1.306 ( -0.405 -0.234 0.000) 0.468 1.314 ( 8.113 4.684 0.000) 9.368 1.504 ( -4.566 -2.636 0.000) 5.273 1.709 ( 7.037 4.063 0.000) 8.125 2.062 ( 1.457 0.841 0.000) 1.683 2.111 ( -2.835 -1.637 0.000) 3.273 2.199 ( -6.603 -3.812 0.000) 7.624 2.332 ( -0.602 -0.348 0.000) 0.695 2.651 ( -1.414 -0.816 0.000) 1.633 2.779 ( -1.485 -0.857 0.000) 1.715 3.411 ( 1.360 0.785 0.000) 1.570 3.481 ( -0.957 -0.552 0.000) 1.105 3.663 ( -1.196 -0.691 0.000) 1.382 3.669 ( -1.003 -0.579 0.000) 1.158 4.004 ( 0.472 0.273 0.000) 0.545 4.390 ( -0.395 -0.228 0.000) 0.456 4.434 ( 3.055 1.764 0.000) 3.528 4.956 ( 1.742 1.006 0.000) 2.011 5.475 ( -1.278 -0.738 0.000) 1.476 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 5.370 9.302 -0.970) 10.784 0.464 ( 3.812 6.602 -2.442) 8.005 0.659 ( 2.824 4.891 -0.869) 5.714 0.810 ( 5.857 10.145 -0.625) 11.731 0.900 ( 0.511 0.885 6.220) 6.304 0.931 ( 3.294 5.705 -7.059) 9.655 0.955 ( 4.024 6.970 1.772) 8.242 1.105 ( 1.180 2.043 -3.738) 4.420 1.158 ( 2.468 4.275 3.132) 5.846 1.379 ( -1.524 -2.640 0.074) 3.049 1.560 ( -6.798 -11.774 -6.017) 14.868 1.744 ( -1.287 -2.228 6.813) 7.282 2.120 ( -2.530 -4.381 -0.477) 5.082 2.193 ( -1.975 -3.420 3.361) 5.186 2.283 ( -1.326 -2.297 4.522) 5.242 2.468 ( 0.264 0.457 -4.011) 4.046 2.577 ( 1.366 2.365 -2.660) 3.813 2.941 ( -5.030 -8.713 0.857) 10.097 3.356 ( 1.111 1.925 0.119) 2.226 3.509 ( -0.596 -1.033 -0.170) 1.204 3.677 ( -1.958 -3.392 4.605) 6.046 3.826 ( -0.268 -0.463 -5.803) 5.827 3.906 ( 1.148 1.988 0.354) 2.323 4.230 ( 2.665 4.616 -6.316) 8.264 4.452 ( 0.582 1.008 4.824) 4.963 4.876 ( 2.749 4.761 2.180) 5.914 5.534 ( -1.790 -3.100 -0.712) 3.650 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 1.295 5.076 -1.302) 5.398 0.629 ( 5.157 2.719 -1.165) 5.945 0.702 ( 1.645 -0.077 -1.219) 2.048 0.866 ( 1.429 -0.796 -6.036) 6.253 0.963 ( 0.681 4.969 4.069) 6.459 1.049 ( -0.028 -0.118 0.803) 0.812 1.101 ( 1.169 4.613 -0.066) 4.759 1.152 ( 0.920 1.109 1.215) 1.885 1.251 ( 0.085 6.518 -3.219) 7.270 1.308 ( -0.991 -1.178 1.271) 1.996 1.417 ( 5.071 -7.384 -6.921) 11.320 1.765 ( 0.017 9.313 7.820) 12.161 2.042 ( -0.481 -3.246 1.551) 3.630 2.124 ( -1.962 -3.286 -0.731) 3.896 2.233 ( -2.258 -3.144 6.505) 7.570 2.420 ( -5.478 2.540 -5.409) 8.107 2.619 ( 2.493 -3.032 -2.394) 4.598 2.759 ( -3.448 -8.727 2.516) 9.715 3.396 ( 1.287 1.355 0.411) 1.914 3.490 ( -0.547 -0.632 -0.090) 0.841 3.612 ( -0.859 -4.097 2.360) 4.805 3.783 ( -4.457 3.397 -3.059) 6.384 3.959 ( 3.347 -2.071 -0.466) 3.964 4.279 ( 2.599 -2.746 -7.544) 8.439 4.510 ( 0.587 5.959 5.126) 7.882 4.984 ( 1.565 7.132 2.226) 7.633 5.463 ( -1.274 -4.529 -0.371) 4.720 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -0.976 1.691 -0.717) 2.080 0.636 ( -0.883 1.530 -1.040) 2.050 0.769 ( 2.288 -3.963 -2.298) 5.120 0.889 ( 1.218 -2.110 -6.599) 7.035 0.979 ( 0.331 -0.574 0.079) 0.668 0.992 ( 0.459 -0.796 0.159) 0.932 1.108 ( -5.286 9.156 4.133) 11.351 1.167 ( -1.529 2.648 -1.954) 3.628 1.292 ( 0.911 -1.578 2.115) 2.791 1.311 ( 1.804 -3.124 -2.221) 4.236 1.470 ( 0.223 -0.387 3.444) 3.473 1.848 ( -3.658 6.335 -7.234) 10.288 2.030 ( 2.763 -4.786 0.751) 5.577 2.106 ( -1.398 2.421 4.371) 5.188 2.146 ( -0.218 0.378 7.064) 7.077 2.380 ( -2.300 3.984 -5.803) 7.406 2.596 ( 2.311 -4.003 5.642) 7.293 2.697 ( 3.843 -6.656 -2.724) 8.154 3.419 ( 0.031 -0.053 0.650) 0.653 3.479 ( -0.309 0.536 -0.023) 0.619 3.579 ( 1.897 -3.285 1.366) 4.032 3.759 ( -2.804 4.856 -2.456) 6.122 3.977 ( 1.725 -2.988 -0.534) 3.491 4.287 ( 2.413 -4.179 -6.919) 8.436 4.552 ( -2.486 4.306 4.420) 6.652 5.042 ( -3.855 6.677 1.723) 7.901 5.421 ( 2.472 -4.281 0.088) 4.945 ======================= Grid point 17 (8/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 1.430 2.477 -1.142) 3.080 0.663 ( -0.181 -0.314 -0.819) 0.896 0.700 ( 0.509 0.882 -3.077) 3.241 0.859 ( 0.226 0.392 -5.684) 5.702 0.967 ( -1.204 -2.085 -1.495) 2.833 0.987 ( -2.245 -3.888 -0.040) 4.490 1.200 ( 1.714 2.969 -3.065) 4.598 1.256 ( -0.961 -1.665 -4.717) 5.094 1.272 ( 4.669 8.087 5.945) 11.070 1.287 ( -0.447 -0.774 3.087) 3.214 1.421 ( 0.787 1.363 4.310) 4.588 1.923 ( 1.824 3.159 -10.210) 10.842 1.965 ( -1.426 -2.471 2.293) 3.660 2.120 ( 2.312 4.005 4.919) 6.752 2.193 ( -1.045 -1.810 6.533) 6.859 2.455 ( 0.751 1.301 -3.976) 4.251 2.548 ( -1.868 -3.235 -7.196) 8.108 2.571 ( -4.212 -7.296 10.653) 13.582 3.417 ( 0.284 0.492 0.865) 1.035 3.491 ( 0.482 0.835 0.042) 0.964 3.540 ( -1.529 -2.648 0.914) 3.191 3.839 ( 1.115 1.931 -2.246) 3.165 3.912 ( -1.144 -1.981 -1.492) 2.731 4.246 ( -0.344 -0.595 -6.464) 6.501 4.594 ( 1.205 2.087 3.433) 4.195 5.149 ( 4.432 7.677 2.021) 9.092 5.346 ( -3.563 -6.171 0.412) 7.138 ======================= Grid point 55 (9/44) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 0.000 15.145) 15.145 0.330 ( 0.000 -0.000 15.145) 15.145 0.478 ( 0.000 0.000 20.488) 20.488 0.563 ( 0.000 0.000 7.113) 7.113 0.890 ( 0.000 -0.000 -4.090) 4.090 0.890 ( 0.000 -0.000 -4.090) 4.090 0.991 ( 0.000 0.000 9.165) 9.165 1.092 ( 0.000 0.000 4.743) 4.743 1.092 ( 0.000 -0.000 4.743) 4.743 1.415 ( 0.000 -0.000 -0.675) 0.675 1.838 ( -0.000 0.000 -3.345) 3.345 1.838 ( -0.000 0.000 -3.345) 3.345 2.213 ( 0.000 -0.000 -7.531) 7.531 2.213 ( 0.000 0.000 -7.531) 7.531 2.339 ( 0.000 0.000 -1.731) 1.731 2.419 ( 0.000 -0.000 1.555) 1.555 2.419 ( 0.000 -0.000 1.555) 1.555 3.045 ( 0.000 -0.000 -10.828) 10.828 3.310 ( 0.000 0.000 0.526) 0.526 3.544 ( 0.000 0.000 0.619) 0.619 3.544 ( 0.000 -0.000 0.619) 0.619 3.850 ( 0.000 0.000 1.141) 1.141 3.850 ( 0.000 0.000 1.141) 1.141 4.330 ( 0.000 0.000 5.586) 5.586 4.794 ( 0.000 0.000 1.221) 1.221 4.794 ( 0.000 0.000 1.221) 1.221 5.180 ( 0.000 0.000 -1.250) 1.250 ======================= Grid point 56 (10/44) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 7.091 1.692 7.634) 10.556 0.407 ( 5.970 2.809 10.235) 12.178 0.622 ( 4.587 2.617 5.959) 7.962 0.655 ( 7.830 4.747 8.518) 12.506 0.818 ( -1.935 -1.584 -2.976) 3.887 0.924 ( -0.360 3.001 -0.178) 3.028 1.023 ( 4.402 1.290 4.498) 6.424 1.064 ( 2.446 -3.700 7.026) 8.309 1.186 ( 2.415 5.037 5.461) 7.812 1.404 ( -1.151 -0.644 -0.208) 1.336 1.681 ( -6.834 -10.119 -5.707) 13.479 1.837 ( -4.926 3.769 0.730) 6.246 2.147 ( -1.413 -1.473 -3.315) 3.893 2.237 ( -5.188 1.972 -6.439) 8.501 2.301 ( -5.167 2.233 0.937) 5.706 2.413 ( 5.521 -5.028 -1.169) 7.558 2.496 ( 3.739 1.938 -2.324) 4.810 2.993 ( -3.928 -2.021 -7.713) 8.889 3.328 ( 1.398 0.849 0.303) 1.663 3.535 ( -0.432 -0.695 0.766) 1.120 3.626 ( 1.551 4.035 -3.541) 5.588 3.846 ( 0.127 -1.188 1.203) 1.695 3.911 ( 5.238 -0.306 0.612) 5.282 4.207 ( -3.352 -4.628 5.935) 8.239 4.610 ( -5.976 -2.597 9.182) 11.259 4.822 ( 0.637 4.062 1.164) 4.273 5.392 ( 5.628 2.210 -11.527) 13.017 ======================= Grid point 57 (11/44) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 6.448 1.332 3.823) 7.613 0.570 ( 7.717 2.614 1.393) 8.266 0.722 ( 3.559 0.259 3.845) 5.246 0.772 ( 1.197 -0.664 -3.572) 3.826 0.863 ( 7.381 6.725 -1.036) 10.039 0.968 ( 2.627 0.647 -4.390) 5.157 1.074 ( 0.882 2.937 6.576) 7.256 1.141 ( 5.494 -0.189 2.585) 6.074 1.222 ( -4.658 -2.993 0.762) 5.589 1.326 ( -3.599 -1.236 -1.559) 4.112 1.529 ( 2.830 -9.307 0.166) 9.729 1.788 ( -6.974 8.921 6.956) 13.289 2.101 ( -2.805 -1.153 -0.221) 3.041 2.137 ( -2.956 -1.957 -3.693) 5.119 2.238 ( -6.455 4.394 -2.431) 8.178 2.421 ( 1.911 -3.154 1.258) 3.896 2.595 ( 5.370 -1.139 -3.821) 6.689 2.882 ( -5.985 -1.978 -1.457) 6.470 3.369 ( 1.730 1.297 0.003) 2.162 3.518 ( -0.672 -0.645 1.137) 1.470 3.645 ( -2.631 3.278 -2.171) 4.731 3.797 ( -1.405 -5.484 3.850) 6.847 3.977 ( 1.812 0.709 0.238) 1.960 4.211 ( 6.482 -4.724 -4.901) 9.400 4.529 ( -3.215 2.409 6.695) 7.808 4.890 ( 1.588 4.522 0.498) 4.819 5.417 ( -1.097 -1.371 -9.313) 9.477 ======================= Grid point 58 (12/44) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 3.530 0.646 3.169) 4.788 0.647 ( -0.279 -0.932 0.987) 1.386 0.780 ( 4.554 -1.175 -0.212) 4.708 0.816 ( 3.512 -1.470 -3.443) 5.133 0.954 ( -1.060 -1.687 -3.610) 4.124 1.024 ( -1.997 -1.408 -1.744) 3.002 1.066 ( -0.182 1.194 -0.305) 1.246 1.110 ( 0.279 -0.709 1.315) 1.520 1.301 ( -0.673 1.588 -0.603) 1.827 1.318 ( 8.633 8.836 -1.655) 12.464 1.492 ( 2.823 -8.882 3.362) 9.908 1.687 ( -9.740 -0.867 -3.639) 10.433 2.069 ( -1.038 -1.136 -1.244) 1.979 2.121 ( -0.410 5.687 2.250) 6.130 2.189 ( -2.818 2.980 2.250) 4.678 2.450 ( 3.934 -1.635 7.445) 8.578 2.633 ( -0.873 -0.335 -1.968) 2.179 2.762 ( -3.422 -1.631 -0.502) 3.824 3.409 ( 0.935 1.261 -0.183) 1.581 3.498 ( -0.807 -0.354 1.645) 1.866 3.627 ( -2.684 3.398 -1.433) 4.561 3.722 ( 0.569 -5.731 2.911) 6.453 3.999 ( 0.267 0.309 -0.537) 0.674 4.262 ( 5.709 -7.461 -7.387) 11.950 4.531 ( -1.932 5.050 4.113) 6.794 4.951 ( 0.266 3.060 -0.251) 3.082 5.376 ( -1.259 -0.853 -9.055) 9.182 ======================= Grid point 63 (13/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 4.108 7.115 1.784) 8.407 0.488 ( 2.934 5.083 4.995) 7.707 0.702 ( 1.914 3.315 4.971) 6.274 0.752 ( 0.713 1.234 -3.192) 3.495 0.841 ( 4.008 6.942 -0.273) 8.020 0.952 ( -0.253 -0.439 -3.024) 3.066 1.051 ( 1.938 3.356 4.638) 6.044 1.102 ( 3.000 5.196 5.126) 7.891 1.260 ( 0.638 1.105 4.965) 5.127 1.374 ( -1.425 -2.468 -0.202) 2.857 1.430 ( -7.105 -12.306 -6.037) 15.439 1.912 ( 2.675 4.633 8.884) 10.371 2.112 ( -1.124 -1.947 -0.628) 2.334 2.192 ( -3.899 -6.753 -6.127) 9.917 2.350 ( -0.197 -0.342 1.938) 1.977 2.357 ( 0.657 1.138 -3.248) 3.504 2.500 ( -0.192 -0.333 -4.378) 4.395 2.932 ( -1.970 -3.412 -2.282) 4.553 3.358 ( 1.112 1.926 0.079) 2.226 3.515 ( -0.592 -1.026 0.739) 1.396 3.715 ( 1.475 2.554 -3.347) 4.461 3.795 ( -2.400 -4.157 5.085) 6.993 3.904 ( 0.484 0.838 -0.437) 1.061 4.137 ( -0.736 -1.274 -2.049) 2.523 4.571 ( -0.371 -0.642 5.438) 5.488 4.918 ( 2.800 4.850 1.605) 5.826 5.410 ( -0.607 -1.052 -9.539) 9.616 ======================= Grid point 64 (14/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 2.554 3.506 1.861) 4.720 0.608 ( 5.028 1.387 -0.657) 5.257 0.716 ( -0.130 -2.258 2.325) 3.243 0.759 ( 1.110 -0.128 -3.821) 3.981 0.951 ( -0.243 -0.218 -3.997) 4.010 1.021 ( 3.416 4.374 -2.574) 6.118 1.104 ( -0.735 0.865 -1.289) 1.717 1.151 ( -5.445 -0.311 -2.105) 5.846 1.255 ( 6.652 6.604 1.746) 9.534 1.300 ( 2.855 -3.459 1.803) 4.834 1.346 ( 0.619 -2.741 0.476) 2.850 1.904 ( -11.319 -1.854 -0.509) 11.481 2.072 ( -1.301 -3.457 -0.780) 3.776 2.130 ( 3.985 5.973 6.421) 9.633 2.315 ( -5.119 2.429 -0.387) 5.679 2.370 ( 2.352 -1.170 4.171) 4.930 2.520 ( 4.948 -5.491 -5.708) 9.339 2.855 ( -4.273 -0.620 4.451) 6.201 3.401 ( 1.415 1.690 0.054) 2.205 3.498 ( -0.089 -0.939 0.884) 1.293 3.680 ( -2.733 -5.926 4.291) 7.811 3.728 ( -3.522 4.066 -2.155) 5.794 3.943 ( 4.133 -3.473 -0.897) 5.473 4.131 ( 1.576 -2.344 -6.848) 7.408 4.585 ( 0.276 2.732 2.157) 3.492 5.011 ( 0.537 6.634 0.339) 6.665 5.365 ( -0.922 -3.605 -8.360) 9.150 ======================= Grid point 65 (15/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -0.223 0.387 2.110) 2.157 0.627 ( -0.263 0.455 0.434) 0.682 0.709 ( 3.127 -5.415 -3.281) 7.062 0.780 ( 0.408 -0.706 -3.539) 3.632 0.953 ( 0.021 -0.036 -2.395) 2.395 0.978 ( 0.735 -1.274 -1.446) 2.063 1.101 ( -0.398 0.689 -4.262) 4.336 1.145 ( -1.087 1.883 0.596) 2.255 1.313 ( 0.103 -0.179 -0.721) 0.750 1.340 ( 0.989 -1.712 1.716) 2.618 1.481 ( -1.837 3.182 -1.920) 4.145 1.675 ( -0.765 1.324 -4.898) 5.131 2.038 ( 0.968 -1.676 0.681) 2.052 2.244 ( -2.217 3.841 6.622) 7.970 2.256 ( -2.651 4.592 0.325) 5.312 2.397 ( 1.451 -2.514 9.038) 9.493 2.538 ( 4.262 -7.382 -5.884) 10.358 2.799 ( -2.005 3.473 7.294) 8.324 3.429 ( -0.247 0.427 0.189) 0.528 3.494 ( -0.017 0.029 1.601) 1.602 3.611 ( 2.421 -4.192 1.495) 5.067 3.715 ( -2.594 4.493 -1.436) 5.383 3.962 ( 2.507 -4.342 -0.699) 5.062 4.135 ( 2.035 -3.524 -7.840) 8.833 4.608 ( -1.286 2.227 0.936) 2.737 5.054 ( -3.508 6.077 -0.505) 7.035 5.332 ( 1.827 -3.165 -8.179) 8.958 ======================= Grid point 72 (16/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 1.228 2.127 0.349) 2.480 0.628 ( -0.042 -0.073 -3.259) 3.260 0.652 ( -1.110 -1.923 -0.472) 2.271 0.769 ( 0.557 0.964 -2.734) 2.952 0.936 ( -0.319 -0.552 -1.074) 1.249 0.978 ( -2.847 -4.931 -0.481) 5.714 1.116 ( 0.106 0.184 -4.838) 4.843 1.129 ( -0.659 -1.141 -5.699) 5.849 1.337 ( 0.009 0.016 1.738) 1.738 1.394 ( 6.589 11.413 -6.191) 14.560 1.429 ( 4.088 7.081 6.760) 10.609 1.725 ( -7.308 -12.659 -7.942) 16.635 2.014 ( -1.114 -1.929 2.143) 3.091 2.279 ( 3.153 5.460 7.807) 10.035 2.328 ( -0.266 -0.460 6.438) 6.459 2.376 ( 0.387 0.670 0.105) 0.780 2.424 ( -1.482 -2.568 -4.480) 5.372 2.841 ( -0.407 -0.705 12.437) 12.463 3.431 ( 0.486 0.842 0.378) 1.043 3.494 ( 0.533 0.924 0.321) 1.114 3.566 ( -2.592 -4.489 1.647) 5.439 3.793 ( 1.200 2.079 -2.003) 3.126 3.873 ( -1.435 -2.486 -2.109) 3.561 4.107 ( -0.207 -0.358 -6.861) 6.874 4.629 ( 0.717 1.241 0.031) 1.434 5.142 ( 3.143 5.444 -2.564) 6.789 5.278 ( -2.500 -4.330 -6.517) 8.214 ======================= Grid point 76 (17/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -4.736 8.203 1.780) 9.638 0.514 ( -3.586 6.210 4.918) 8.695 0.724 ( -3.279 5.680 4.908) 8.192 0.781 ( -4.932 8.543 0.413) 9.873 0.783 ( 0.520 -0.900 -4.053) 4.184 0.955 ( -1.744 3.020 -3.416) 4.882 1.032 ( 0.249 -0.431 5.071) 5.095 1.180 ( -0.421 0.729 3.124) 3.235 1.227 ( -3.892 6.740 6.154) 9.922 1.373 ( 1.913 -3.313 -0.305) 3.837 1.646 ( 0.599 -1.038 -1.392) 1.837 1.656 ( 4.710 -8.157 3.120) 9.923 2.136 ( 0.239 -0.413 -1.531) 1.604 2.138 ( 3.236 -5.605 -0.341) 6.481 2.179 ( 2.300 -3.984 -3.606) 5.845 2.463 ( 1.120 -1.939 -3.982) 4.568 2.595 ( -3.296 5.709 -1.069) 6.679 2.909 ( 3.103 -5.374 -2.385) 6.648 3.354 ( -0.909 1.574 -0.044) 1.818 3.521 ( 0.617 -1.068 0.919) 1.538 3.612 ( 0.575 -0.997 -1.707) 2.059 3.890 ( -1.282 2.220 -1.070) 2.778 3.932 ( 1.294 -2.242 4.135) 4.878 4.272 ( -3.733 6.467 -2.332) 7.822 4.502 ( 2.959 -5.126 8.974) 10.750 4.841 ( -1.861 3.223 -0.959) 3.843 5.428 ( 0.560 -0.970 -9.575) 9.640 ======================= Grid point 84 (18/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -0.987 4.347 3.015) 5.381 0.643 ( -2.937 1.822 0.251) 3.466 0.754 ( -1.986 -0.615 2.692) 3.401 0.863 ( -0.960 7.534 -2.934) 8.142 0.962 ( -2.782 3.123 -0.636) 4.231 1.006 ( -0.687 0.216 -1.618) 1.771 1.087 ( -7.269 5.396 0.362) 9.060 1.151 ( 5.050 -1.725 -0.030) 5.337 1.247 ( 3.779 0.559 -4.119) 5.618 1.276 ( 0.570 -1.049 -1.513) 1.927 1.532 ( 0.276 -9.978 5.288) 11.296 1.747 ( -1.884 11.281 3.926) 12.093 2.031 ( 0.776 -5.412 0.184) 5.470 2.105 ( 3.027 -2.070 -4.709) 5.968 2.146 ( -1.323 0.366 2.128) 2.533 2.418 ( -1.648 -3.878 -4.777) 6.370 2.661 ( 2.206 1.632 2.937) 4.020 2.790 ( 2.573 -4.675 3.263) 6.254 3.387 ( -1.232 0.832 -0.400) 1.540 3.501 ( 0.415 -1.003 0.880) 1.397 3.580 ( 0.457 -2.805 -0.774) 2.946 3.842 ( 5.102 2.279 2.460) 6.105 3.959 ( -3.129 -1.608 -0.455) 3.547 4.385 ( 0.538 5.826 -6.321) 8.613 4.436 ( -1.665 -2.907 6.990) 7.751 4.930 ( -2.499 4.809 -2.664) 6.039 5.373 ( 1.688 -4.082 -8.560) 9.633 ======================= Grid point 90 (19/44) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.865 1.498 3.327) 3.750 0.651 ( 0.567 0.982 0.003) 1.134 0.795 ( -1.583 -2.742 0.109) 3.169 0.937 ( 2.938 5.089 -3.748) 6.970 0.946 ( 0.533 0.924 -2.954) 3.141 1.017 ( -0.371 -0.643 2.849) 2.944 1.058 ( 1.199 2.076 1.267) 2.712 1.178 ( 2.529 4.381 -0.755) 5.115 1.253 ( -1.566 -2.712 -1.352) 3.411 1.349 ( -1.731 -2.998 -7.683) 8.427 1.420 ( -2.343 -4.058 6.927) 8.363 1.809 ( 6.874 11.907 -6.457) 15.189 2.000 ( -3.325 -5.759 -1.096) 6.739 2.065 ( -0.048 -0.083 -1.142) 1.146 2.172 ( 0.098 0.169 4.709) 4.713 2.470 ( -5.129 -8.884 -2.484) 10.554 2.558 ( 2.567 4.446 10.405) 11.603 2.765 ( -0.796 -1.379 1.842) 2.435 3.406 ( -0.232 -0.403 -0.560) 0.728 3.490 ( -0.048 -0.082 0.912) 0.917 3.557 ( -1.546 -2.679 -0.731) 3.178 3.806 ( 2.551 4.419 2.028) 5.491 3.978 ( -1.184 -2.050 -0.560) 2.432 4.388 ( 0.042 0.074 -0.908) 0.912 4.462 ( 0.623 1.079 -0.407) 1.311 4.987 ( 2.561 4.436 -3.308) 6.098 5.326 ( -2.277 -3.944 -8.639) 9.766 ======================= Grid point 92 (20/44) ======================= q-point: (-0.29 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -0.481 0.833 -0.716) 1.199 0.667 ( -0.741 1.283 2.151) 2.612 0.747 ( -0.137 0.237 1.088) 1.122 0.970 ( 0.200 -0.346 0.279) 0.487 0.976 ( -0.775 1.342 -0.828) 1.757 0.985 ( 0.541 -0.938 3.877) 4.026 1.152 ( -1.149 1.990 -2.862) 3.670 1.195 ( 0.210 -0.365 -4.379) 4.400 1.249 ( 0.053 -0.092 -1.495) 1.499 1.272 ( -2.437 4.222 -6.145) 7.844 1.391 ( 2.359 -4.087 5.940) 7.586 1.935 ( 1.552 -2.688 -0.339) 3.123 1.973 ( -4.980 8.626 -3.170) 10.453 2.078 ( 0.691 -1.196 -4.142) 4.366 2.159 ( 0.848 -1.468 -2.815) 3.286 2.335 ( 0.490 -0.849 3.612) 3.743 2.670 ( 2.118 -3.668 9.061) 10.002 2.691 ( 0.596 -1.032 5.975) 6.093 3.400 ( -0.206 0.357 -0.625) 0.749 3.492 ( -0.174 0.301 0.137) 0.374 3.526 ( 1.219 -2.112 -0.434) 2.477 3.879 ( -0.688 1.191 1.481) 2.021 3.930 ( 0.634 -1.099 0.221) 1.288 4.360 ( 0.851 -1.474 3.853) 4.212 4.499 ( -1.386 2.401 -5.043) 5.755 5.065 ( -4.141 7.173 -5.606) 10.002 5.259 ( 3.658 -6.336 -7.704) 10.624 ======================= Grid point 110 (21/44) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 0.000 -0.000 6.330) 6.330 0.571 ( 0.000 0.000 6.330) 6.330 0.716 ( 0.000 0.000 6.877) 6.877 0.802 ( 0.000 0.000 11.697) 11.697 0.866 ( -0.000 0.000 3.673) 3.673 0.866 ( 0.000 0.000 3.673) 3.673 1.179 ( 0.000 -0.000 3.627) 3.627 1.179 ( -0.000 0.000 3.627) 3.627 1.188 ( 0.000 0.000 4.057) 4.057 1.488 ( 0.000 0.000 12.486) 12.486 1.736 ( 0.000 0.000 -6.501) 6.501 1.736 ( 0.000 0.000 -6.501) 6.501 2.058 ( 0.000 0.000 -6.932) 6.932 2.058 ( 0.000 -0.000 -6.932) 6.932 2.297 ( 0.000 0.000 -2.072) 2.072 2.430 ( 0.000 0.000 -0.170) 0.170 2.430 ( -0.000 0.000 -0.170) 0.170 2.752 ( 0.000 -0.000 -17.042) 17.042 3.322 ( 0.000 0.000 0.581) 0.581 3.559 ( 0.000 -0.000 0.752) 0.752 3.559 ( 0.000 -0.000 0.752) 0.752 3.877 ( -0.000 0.000 1.283) 1.283 3.877 ( 0.000 -0.000 1.283) 1.283 4.458 ( 0.000 0.000 6.130) 6.130 4.823 ( 0.000 0.000 1.488) 1.488 4.823 ( 0.000 0.000 1.488) 1.488 5.146 ( 0.000 0.000 -1.925) 1.925 ======================= Grid point 111 (22/44) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.315 -1.597 7.211) 7.393 0.591 ( -0.462 1.597 7.524) 7.706 0.722 ( -0.731 0.889 3.020) 3.232 0.780 ( 1.879 -2.097 2.994) 4.110 0.852 ( 0.559 0.910 6.523) 6.610 0.909 ( -1.405 2.325 3.774) 4.650 1.130 ( 0.043 1.253 3.551) 3.766 1.181 ( 2.196 -3.946 3.029) 5.437 1.265 ( 0.989 3.023 0.297) 3.194 1.462 ( -7.233 -4.302 3.402) 9.077 1.593 ( 2.655 -7.653 1.742) 8.285 1.822 ( -2.172 9.092 -2.742) 9.742 2.062 ( -1.032 -0.116 -7.553) 7.624 2.082 ( 2.181 0.559 -3.146) 3.869 2.327 ( -1.397 1.010 0.101) 1.727 2.380 ( 2.437 -2.177 -1.017) 3.422 2.437 ( -1.254 0.824 -3.275) 3.602 2.783 ( 2.392 1.022 -12.208) 12.482 3.336 ( 1.049 0.661 0.371) 1.294 3.553 ( -0.187 -0.578 0.869) 1.060 3.593 ( 1.263 2.361 -0.442) 2.714 3.866 ( -0.725 0.710 0.972) 1.405 3.922 ( 4.360 -0.749 0.449) 4.447 4.321 ( -8.156 -6.341 4.906) 11.437 4.760 ( -3.320 -4.300 5.867) 7.997 4.854 ( 0.157 4.131 1.741) 4.485 5.195 ( 2.025 1.273 -8.057) 8.405 ======================= Grid point 112 (23/44) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 4.171 0.845 3.667) 5.618 0.614 ( 1.595 1.076 2.713) 3.326 0.721 ( 1.436 -0.160 0.781) 1.643 0.830 ( 2.970 0.658 -0.561) 3.093 0.873 ( -2.173 -1.184 1.942) 3.145 0.901 ( 3.070 2.519 2.295) 4.587 1.145 ( -2.553 -5.442 -3.045) 6.738 1.175 ( -2.891 -2.918 -0.558) 4.145 1.222 ( -3.350 2.448 4.754) 6.310 1.300 ( -1.395 1.475 -1.077) 2.298 1.595 ( 5.407 -12.124 3.393) 13.701 1.807 ( -8.722 5.155 -4.348) 11.025 2.054 ( 0.147 1.816 -0.534) 1.898 2.140 ( 2.290 1.613 1.465) 3.161 2.260 ( -6.136 3.857 2.978) 7.835 2.426 ( 1.808 4.797 0.459) 5.147 2.496 ( 7.803 -3.719 -4.940) 9.956 2.830 ( 0.883 0.741 -3.865) 4.033 3.369 ( 1.443 1.182 -0.041) 1.865 3.545 ( -0.013 -0.496 1.309) 1.399 3.618 ( -1.531 2.594 -0.674) 3.086 3.853 ( -1.116 -1.720 1.487) 2.532 3.986 ( 1.832 -0.501 0.437) 1.949 4.140 ( -1.498 -7.730 -1.922) 8.105 4.645 ( -4.383 -2.665 4.868) 7.072 4.909 ( 0.554 4.685 1.212) 4.871 5.198 ( -1.693 -0.771 -11.088) 11.243 ======================= Grid point 113 (24/44) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 1.144 1.327 0.855) 1.950 0.671 ( 3.265 -1.124 0.718) 3.527 0.773 ( 3.975 -0.157 0.146) 3.981 0.814 ( -0.179 -4.791 2.085) 5.228 0.867 ( -1.923 -0.169 -3.160) 3.702 0.951 ( -2.552 -2.843 -4.059) 5.574 1.020 ( 5.186 0.500 -2.788) 5.909 1.137 ( -0.067 -1.398 -0.885) 1.656 1.266 ( -0.448 4.758 -0.909) 4.865 1.295 ( -2.008 2.933 -1.565) 3.884 1.495 ( -1.678 -10.717 -5.615) 12.215 1.730 ( -1.289 0.304 10.404) 10.488 2.070 ( 0.017 0.470 0.126) 0.487 2.131 ( -4.471 3.721 0.763) 5.866 2.241 ( -2.410 5.057 -0.015) 5.602 2.537 ( 3.860 -0.780 -3.574) 5.318 2.622 ( 8.964 1.950 6.220) 11.084 2.797 ( -5.148 -0.587 3.161) 6.069 3.404 ( 0.661 1.249 -0.353) 1.457 3.544 ( -0.204 0.569 2.652) 2.720 3.607 ( -2.029 2.444 -0.554) 3.224 3.779 ( -1.337 -4.948 2.520) 5.712 3.975 ( -1.177 0.697 -2.316) 2.690 4.122 ( 5.532 -8.017 -5.501) 11.186 4.576 ( -2.207 0.918 0.530) 2.448 4.955 ( -0.656 3.696 0.624) 3.806 5.151 ( -1.662 -0.680 -11.564) 11.703 ======================= Grid point 118 (25/44) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 1.302 2.255 6.094) 6.627 0.599 ( -0.080 -0.139 5.201) 5.203 0.725 ( -0.322 -0.558 2.124) 2.220 0.792 ( 1.831 3.172 -0.616) 3.714 0.888 ( 1.797 3.112 3.504) 5.020 0.897 ( -2.548 -4.414 1.931) 5.450 1.109 ( -0.829 -1.436 0.784) 1.834 1.201 ( 1.160 2.010 1.990) 3.057 1.301 ( -0.148 -0.257 -0.923) 0.969 1.366 ( -2.813 -4.872 2.007) 5.973 1.401 ( -3.662 -6.342 2.666) 7.794 1.947 ( -2.284 -3.956 -11.793) 12.647 2.086 ( 0.096 0.166 -2.049) 2.058 2.095 ( 4.281 7.414 4.956) 9.892 2.362 ( 1.069 1.851 -0.810) 2.286 2.376 ( 1.313 2.275 4.261) 5.005 2.419 ( -0.987 -1.710 -2.842) 3.460 2.832 ( 1.992 3.451 -7.594) 8.576 3.360 ( 0.926 1.603 0.065) 1.853 3.534 ( -0.598 -1.035 0.969) 1.539 3.663 ( 1.902 3.294 -1.811) 4.213 3.889 ( -0.457 -0.791 3.800) 3.909 3.891 ( -0.244 -0.423 -0.807) 0.943 4.139 ( -5.329 -9.231 1.674) 10.790 4.669 ( -2.419 -4.190 4.641) 6.704 4.934 ( 2.075 3.594 -0.102) 4.151 5.208 ( -0.447 -0.774 -9.490) 9.532 ======================= Grid point 119 (26/44) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 2.408 0.808 1.227) 2.821 0.615 ( 2.386 -0.134 2.560) 3.502 0.731 ( 0.824 1.153 1.994) 2.446 0.773 ( -2.968 -7.294 1.765) 8.070 0.863 ( 2.229 2.194 -3.308) 4.553 0.979 ( 2.687 3.745 -2.049) 5.045 1.049 ( -8.629 -1.780 -2.075) 9.052 1.123 ( 0.065 -0.142 -1.392) 1.401 1.233 ( 1.825 -9.141 -1.467) 9.436 1.349 ( 0.050 1.190 0.795) 1.432 1.424 ( 1.640 3.118 4.737) 5.904 1.785 ( -5.845 -6.481 -6.162) 10.683 2.073 ( -0.783 -0.882 -0.186) 1.194 2.224 ( -0.396 5.558 0.184) 5.575 2.360 ( -4.264 4.867 3.185) 7.212 2.410 ( 4.257 -3.265 -3.554) 6.435 2.506 ( 7.743 2.462 8.941) 12.081 2.896 ( -0.868 5.791 -0.807) 5.911 3.399 ( 1.407 1.626 -0.295) 2.170 3.521 ( 0.924 -1.436 1.111) 2.037 3.692 ( -3.305 3.531 -1.418) 5.040 3.783 ( -4.700 -5.506 5.335) 8.993 3.926 ( 5.641 -6.129 -0.880) 8.376 4.009 ( -2.046 -2.350 -4.281) 5.295 4.607 ( -1.285 -0.800 0.518) 1.600 4.998 ( 0.745 3.702 -1.508) 4.067 5.165 ( -1.832 -2.344 -10.102) 10.531 ======================= Grid point 120 (27/44) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 1.694 -2.934 -2.003) 3.936 0.655 ( 0.212 -0.368 2.160) 2.202 0.682 ( 2.754 -4.770 1.706) 5.766 0.760 ( 0.232 -0.402 1.630) 1.695 0.907 ( -1.719 2.978 -1.114) 3.614 0.921 ( 0.112 -0.194 -3.899) 3.906 1.004 ( 0.717 -1.243 -4.831) 5.039 1.184 ( -0.923 1.599 1.703) 2.511 1.206 ( 3.432 -5.944 -6.108) 9.188 1.357 ( 0.342 -0.592 0.538) 0.870 1.419 ( -3.474 6.017 -3.839) 7.938 1.700 ( 2.278 -3.945 4.627) 6.493 2.056 ( 0.591 -1.024 0.606) 1.328 2.235 ( -2.903 5.028 -1.566) 6.013 2.351 ( -3.039 5.264 3.241) 6.888 2.434 ( 2.753 -4.768 -3.554) 6.553 2.615 ( 2.234 -3.870 10.556) 11.462 2.914 ( -5.191 8.991 3.415) 10.930 3.426 ( -0.409 0.709 -0.464) 0.941 3.547 ( 0.555 -0.961 3.347) 3.526 3.616 ( 1.408 -2.438 -1.094) 3.021 3.724 ( -0.828 1.434 2.341) 2.867 3.948 ( 4.625 -8.011 -2.884) 9.690 3.984 ( -0.144 0.250 -3.928) 3.938 4.596 ( -0.494 0.856 -1.668) 1.939 5.027 ( -1.663 2.880 -1.965) 3.863 5.128 ( 0.709 -1.228 -10.519) 10.614 ======================= Grid point 127 (28/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -1.234 -2.137 -1.318) 2.798 0.637 ( 0.459 0.794 1.147) 1.468 0.657 ( -1.416 -2.453 1.177) 3.068 0.757 ( 0.592 1.026 1.492) 1.905 0.912 ( 1.300 2.251 -2.516) 3.617 0.975 ( -2.255 -3.906 -0.936) 4.606 1.012 ( -1.239 -2.147 -4.271) 4.938 1.049 ( -1.833 -3.175 -0.949) 3.787 1.251 ( 5.196 9.000 -5.464) 11.741 1.358 ( 0.194 0.336 0.335) 0.512 1.529 ( 1.476 2.557 2.928) 4.158 1.602 ( -4.932 -8.542 -4.428) 10.812 2.044 ( -0.701 -1.215 0.611) 1.530 2.305 ( 1.093 1.893 -1.911) 2.904 2.349 ( -0.644 -1.115 -3.053) 3.313 2.465 ( 1.731 2.998 6.640) 7.488 2.534 ( 0.271 0.469 10.407) 10.421 3.032 ( 3.134 5.429 5.188) 8.137 3.431 ( 0.679 1.176 -0.350) 1.402 3.504 ( 0.339 0.588 0.510) 0.848 3.604 ( -4.696 -8.134 1.568) 9.522 3.768 ( 1.097 1.900 -0.086) 2.196 3.835 ( -1.337 -2.315 -1.357) 2.998 3.988 ( -0.257 -0.446 -3.781) 3.815 4.606 ( 0.158 0.274 -1.913) 1.939 5.059 ( 1.266 2.193 -5.028) 5.630 5.113 ( -1.315 -2.278 -8.674) 9.064 ======================= Grid point 131 (29/44) ======================= q-point: (-0.14 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -0.897 1.554 1.399) 2.275 0.588 ( -1.933 3.349 6.913) 7.921 0.724 ( -0.460 0.796 -0.518) 1.055 0.826 ( -1.112 1.926 -1.216) 2.535 0.867 ( -0.838 1.451 6.701) 6.908 0.884 ( -0.388 0.672 1.463) 1.656 1.127 ( -0.067 0.116 2.432) 2.436 1.223 ( 0.370 -0.641 1.012) 1.254 1.253 ( 0.079 -0.137 -1.396) 1.405 1.331 ( 5.306 -9.190 -3.202) 11.085 1.691 ( 2.482 -4.299 0.374) 4.978 1.751 ( -4.155 7.196 8.054) 11.572 2.034 ( 0.899 -1.558 -5.625) 5.906 2.122 ( -1.272 2.203 0.236) 2.555 2.217 ( 3.733 -6.465 3.385) 8.197 2.363 ( 1.620 -2.805 -3.806) 4.998 2.537 ( -4.501 7.797 -4.200) 9.934 2.831 ( -1.399 2.422 -5.370) 6.055 3.355 ( -0.706 1.222 0.133) 1.418 3.541 ( 0.611 -1.058 0.884) 1.508 3.599 ( -0.022 0.038 0.154) 0.160 3.869 ( -0.578 1.002 -0.786) 1.399 3.988 ( -0.059 0.102 1.310) 1.315 4.232 ( 1.255 -2.175 -1.185) 2.777 4.689 ( 3.565 -6.174 8.459) 11.063 4.842 ( -0.930 1.611 0.979) 2.102 5.203 ( 0.574 -0.994 -11.442) 11.500 ======================= Grid point 139 (30/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -1.504 1.119 -0.112) 1.878 0.685 ( -1.986 4.077 2.658) 5.256 0.748 ( -1.708 -0.074 -2.097) 2.706 0.871 ( -1.388 1.747 -5.439) 5.879 0.883 ( 1.599 2.945 2.533) 4.201 0.953 ( -3.901 3.642 -2.369) 5.839 1.112 ( 7.015 -0.044 -2.887) 7.586 1.147 ( -1.607 -1.991 0.271) 2.573 1.205 ( 1.836 -0.344 2.452) 3.082 1.246 ( -1.060 -2.968 -0.911) 3.280 1.608 ( 2.714 -7.160 -0.411) 7.668 1.795 ( 5.207 6.205 1.808) 8.300 2.027 ( -1.637 -3.024 -0.470) 3.471 2.097 ( 1.541 -4.544 2.929) 5.622 2.148 ( -1.398 -3.644 -2.570) 4.673 2.421 ( -7.853 3.573 7.079) 11.160 2.669 ( -1.602 6.930 -2.290) 7.472 2.848 ( 2.162 0.616 1.620) 2.771 3.382 ( -1.097 0.655 -0.065) 1.279 3.522 ( -0.245 -1.783 1.044) 2.080 3.579 ( 0.870 -2.101 0.698) 2.378 3.872 ( 3.393 1.658 0.181) 3.781 3.947 ( -0.743 -2.939 -0.414) 3.060 4.247 ( 0.962 5.123 -6.848) 8.606 4.565 ( 2.594 -4.792 5.200) 7.532 4.894 ( -2.652 1.078 -0.456) 2.899 5.155 ( 1.762 -3.233 -11.482) 12.058 ======================= Grid point 145 (31/44) ======================= q-point: (-0.43 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.166 0.287 -0.034) 0.333 0.713 ( 0.041 0.070 2.421) 2.423 0.768 ( -1.652 -2.861 -3.079) 4.516 0.881 ( 1.697 2.938 -2.746) 4.365 0.886 ( 2.449 4.241 -1.522) 5.128 0.970 ( 0.992 1.719 -4.328) 4.761 1.135 ( 0.091 0.157 2.554) 2.560 1.143 ( 0.914 1.583 -3.220) 3.702 1.206 ( 1.012 1.753 -4.118) 4.589 1.238 ( -1.782 -3.086 -0.212) 3.570 1.488 ( -0.992 -1.718 -2.001) 2.818 1.785 ( 2.146 3.716 5.613) 7.065 2.000 ( -2.551 -4.419 0.795) 5.164 2.081 ( -0.183 -0.317 2.432) 2.459 2.135 ( -3.339 -5.784 -5.036) 8.365 2.559 ( 0.223 0.386 7.093) 7.107 2.757 ( 1.443 2.499 8.034) 8.537 2.769 ( 1.749 3.029 -0.507) 3.534 3.399 ( -0.187 -0.324 -0.131) 0.397 3.516 ( -0.844 -1.463 1.732) 2.419 3.550 ( -1.414 -2.450 0.048) 2.829 3.836 ( 2.030 3.516 0.716) 4.122 3.949 ( -0.755 -1.308 -2.353) 2.796 4.266 ( 2.607 4.515 -7.334) 8.998 4.517 ( -1.559 -2.701 2.169) 3.798 4.931 ( 0.298 0.517 -1.537) 1.649 5.112 ( -1.517 -2.627 -10.901) 11.315 ======================= Grid point 147 (32/44) ======================= q-point: (-0.29 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -1.139 1.973 -0.276) 2.295 0.704 ( 0.925 -1.602 1.545) 2.410 0.729 ( 0.539 -0.934 -2.680) 2.889 0.920 ( -1.552 2.689 -4.416) 5.398 0.939 ( -0.837 1.450 -2.793) 3.257 1.002 ( -0.112 0.194 -5.102) 5.107 1.112 ( -0.040 0.070 -1.509) 1.511 1.140 ( 1.374 -2.379 0.553) 2.802 1.186 ( 0.213 -0.370 0.612) 0.747 1.273 ( -4.873 8.440 1.791) 9.909 1.486 ( 3.580 -6.200 3.303) 7.885 1.817 ( 1.471 -2.547 -11.880) 12.239 1.952 ( 1.400 -2.424 1.645) 3.247 2.053 ( -0.164 0.283 2.181) 2.206 2.085 ( 1.220 -2.113 1.071) 2.664 2.569 ( -4.492 7.781 13.157) 15.932 2.766 ( -1.495 2.589 0.974) 3.144 2.821 ( 1.921 -3.327 5.087) 6.374 3.394 ( -0.237 0.411 0.077) 0.480 3.497 ( 0.158 -0.274 0.378) 0.493 3.525 ( 1.400 -2.425 0.384) 2.826 3.895 ( -0.104 0.180 0.014) 0.208 3.917 ( -0.036 0.063 -1.558) 1.559 4.306 ( -0.455 0.789 -7.629) 7.683 4.490 ( 1.031 -1.785 2.793) 3.472 4.952 ( -2.243 3.885 -4.575) 6.408 5.070 ( 2.571 -4.454 -9.389) 10.706 ======================= Grid point 165 (33/44) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 0.000 0.000 -0.513) 0.513 0.603 ( 0.000 0.000 -0.513) 0.513 0.817 ( 0.000 0.000 2.644) 2.644 0.999 ( 0.000 0.000 8.192) 8.192 1.007 ( 0.000 0.000 6.245) 6.245 1.007 ( 0.000 0.000 6.245) 6.245 1.143 ( 0.000 -0.000 -5.552) 5.552 1.234 ( 0.000 -0.000 1.552) 1.552 1.234 ( 0.000 0.000 1.552) 1.552 1.600 ( 0.000 0.000 -5.221) 5.221 1.600 ( 0.000 0.000 -5.221) 5.221 1.866 ( 0.000 0.000 19.543) 19.543 1.955 ( 0.000 0.000 -2.696) 2.696 1.955 ( -0.000 0.000 -2.696) 2.696 2.264 ( 0.000 -0.000 -0.890) 0.890 2.376 ( 0.000 -0.000 -18.350) 18.350 2.424 ( 0.000 0.000 -0.279) 0.279 2.424 ( 0.000 0.000 -0.279) 0.279 3.331 ( 0.000 0.000 0.234) 0.234 3.571 ( -0.000 0.000 0.328) 0.328 3.571 ( 0.000 0.000 0.328) 0.328 3.896 ( -0.000 -0.000 0.529) 0.529 3.896 ( 0.000 0.000 0.529) 0.529 4.553 ( 0.000 0.000 2.688) 2.688 4.847 ( 0.000 -0.000 0.650) 0.650 4.847 ( 0.000 0.000 0.650) 0.650 5.112 ( 0.000 0.000 -1.076) 1.076 ======================= Grid point 166 (34/44) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.363 0.707 1.489) 1.688 0.641 ( 2.398 0.719 -2.004) 3.206 0.773 ( -2.806 -1.504 1.847) 3.680 0.903 ( -5.400 -3.972 7.113) 9.774 0.987 ( -1.243 -0.953 5.633) 5.846 1.028 ( -1.866 0.847 4.229) 4.699 1.115 ( -1.501 -0.384 -4.598) 4.852 1.218 ( -0.068 -1.354 1.126) 1.762 1.254 ( 0.133 1.416 -0.757) 1.611 1.483 ( -7.419 -2.873 4.301) 9.044 1.657 ( -2.456 -3.371 -9.634) 10.498 1.747 ( 2.743 -2.968 4.217) 5.841 1.977 ( 0.355 3.456 -2.766) 4.441 2.119 ( 6.205 2.249 9.033) 11.187 2.306 ( 3.287 1.270 -1.015) 3.667 2.338 ( -0.838 4.102 -6.998) 8.155 2.393 ( -2.328 0.097 0.484) 2.380 2.546 ( 8.266 1.672 -8.248) 11.796 3.341 ( 0.836 0.507 0.160) 0.991 3.567 ( -0.172 -0.290 0.370) 0.500 3.591 ( 1.038 1.131 0.004) 1.535 3.883 ( -1.234 0.285 0.535) 1.375 3.928 ( 3.054 0.165 0.133) 3.061 4.394 ( -10.414 -6.566 1.894) 12.456 4.856 ( -0.383 0.395 2.493) 2.553 4.895 ( 2.190 -0.590 2.988) 3.751 5.052 ( -4.474 -0.856 -5.628) 7.240 ======================= Grid point 167 (35/44) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 1.290 1.651 2.445) 3.220 0.680 ( 0.661 -1.392 0.617) 1.660 0.734 ( 0.962 0.294 -2.935) 3.102 0.793 ( -3.091 0.335 4.091) 5.138 0.944 ( -2.034 -2.004 0.911) 2.997 0.985 ( -0.830 -1.454 5.044) 5.315 1.071 ( -4.527 -2.227 -3.193) 5.970 1.137 ( -5.238 -4.059 -2.036) 6.932 1.266 ( -0.028 0.659 -0.914) 1.127 1.348 ( -4.939 1.811 6.212) 8.140 1.509 ( -4.272 -8.737 -9.042) 13.279 1.842 ( 6.390 0.679 5.810) 8.663 2.027 ( 1.421 2.536 -2.708) 3.973 2.158 ( -1.014 0.649 0.246) 1.229 2.289 ( -6.443 1.886 -0.034) 6.714 2.392 ( 4.860 -1.308 -2.564) 5.648 2.530 ( 8.953 8.605 6.574) 14.051 2.722 ( 8.170 2.470 -6.130) 10.509 3.368 ( 1.240 0.856 -0.021) 1.507 3.566 ( 0.580 -0.090 0.616) 0.851 3.610 ( -0.571 1.188 -0.209) 1.334 3.867 ( -0.715 0.005 0.169) 0.735 3.991 ( 2.594 0.145 0.071) 2.599 4.124 ( -9.653 -7.998 -0.115) 12.536 4.742 ( -7.438 -5.848 4.274) 10.382 4.931 ( 1.464 1.879 0.820) 2.519 4.997 ( -2.367 0.520 -7.449) 7.833 ======================= Grid point 168 (36/44) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.553 -1.525 -0.639) 1.743 0.672 ( 0.470 0.905 1.452) 1.774 0.783 ( 2.389 0.316 -1.500) 2.839 0.808 ( 1.893 2.800 0.822) 3.478 0.874 ( -3.702 -1.925 0.035) 4.173 0.899 ( -4.651 -4.611 -0.584) 6.575 1.003 ( 4.535 -1.459 2.197) 5.246 1.078 ( -0.238 -1.148 -3.780) 3.958 1.219 ( -9.133 -0.354 -3.859) 9.921 1.272 ( -0.530 0.394 0.106) 0.669 1.423 ( 0.716 -2.287 -1.047) 2.615 1.958 ( 6.317 -2.049 9.879) 11.904 2.065 ( 0.643 0.470 -0.510) 0.945 2.143 ( -1.997 2.387 -1.137) 3.313 2.194 ( -7.091 5.061 -2.716) 9.125 2.446 ( 3.642 -3.363 -3.204) 5.902 2.759 ( 6.071 6.039 4.984) 9.907 2.841 ( 2.411 0.098 0.532) 2.471 3.397 ( 0.716 0.780 -0.212) 1.080 3.595 ( 2.169 0.330 1.726) 2.791 3.603 ( -1.453 2.295 0.106) 2.718 3.826 ( -4.431 -3.217 2.313) 5.945 3.896 ( -2.325 -2.452 -4.424) 5.566 4.062 ( 2.956 -2.563 -0.882) 4.010 4.576 ( -4.446 -2.271 -0.122) 4.994 4.959 ( -0.792 -0.398 -5.073) 5.150 4.969 ( -0.356 1.921 -0.106) 1.957 ======================= Grid point 173 (37/44) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 1.126 1.950 2.987) 3.741 0.663 ( 0.402 0.697 -0.732) 1.088 0.727 ( -1.035 -1.793 -1.464) 2.536 0.839 ( -1.095 -1.897 5.154) 5.600 0.952 ( -1.318 -2.282 3.169) 4.122 0.971 ( -3.176 -5.501 2.267) 6.745 1.083 ( -0.872 -1.510 -3.035) 3.500 1.206 ( -0.800 -1.386 0.432) 1.658 1.254 ( -1.450 -2.512 -3.071) 4.225 1.444 ( -5.104 -8.840 -0.484) 10.219 1.494 ( 0.928 1.607 8.211) 8.418 1.741 ( -0.962 -1.666 -4.465) 4.862 2.027 ( 1.027 1.779 -3.470) 4.032 2.168 ( 1.292 2.237 1.723) 3.105 2.326 ( -0.557 -0.964 -2.048) 2.331 2.400 ( 1.393 2.412 0.740) 2.882 2.504 ( 5.710 9.890 6.323) 13.054 2.637 ( 4.302 7.451 -9.780) 13.026 3.361 ( 0.734 1.271 -0.025) 1.468 3.550 ( -0.587 -1.017 0.506) 1.279 3.632 ( 1.292 2.238 -1.269) 2.879 3.874 ( -0.646 -1.119 -0.774) 1.506 3.954 ( 1.257 2.177 2.540) 3.574 4.181 ( -7.252 -12.560 2.014) 14.643 4.782 ( -4.114 -7.125 6.582) 10.536 4.915 ( 1.179 2.042 -1.633) 2.868 5.031 ( -0.768 -1.329 -7.677) 7.829 ======================= Grid point 174 (38/44) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -1.078 -2.178 2.065) 3.189 0.672 ( 1.229 1.909 2.775) 3.585 0.731 ( 1.551 -0.992 -3.650) 4.088 0.822 ( -0.708 1.126 4.157) 4.365 0.874 ( -0.720 -4.895 2.779) 5.675 0.899 ( -1.470 -2.976 -4.220) 5.369 1.055 ( -5.940 -3.685 -1.796) 7.217 1.076 ( -3.091 3.144 1.005) 4.522 1.224 ( 3.237 -5.271 0.204) 6.189 1.369 ( 0.805 -2.209 0.169) 2.357 1.452 ( -10.801 5.494 -0.222) 12.120 1.749 ( 8.574 -8.785 2.440) 12.516 2.052 ( 0.503 0.021 -1.852) 1.919 2.198 ( -0.920 2.491 -2.053) 3.357 2.292 ( -0.417 -1.651 -5.441) 5.701 2.458 ( -1.599 7.394 4.418) 8.761 2.702 ( 6.886 4.585 8.545) 11.894 2.820 ( 4.823 9.108 -6.442) 12.154 3.391 ( 1.084 1.333 -0.391) 1.762 3.538 ( 1.413 -1.849 0.464) 2.373 3.657 ( -1.456 1.676 -2.209) 3.132 3.853 ( -0.402 -1.183 0.303) 1.286 3.922 ( -7.010 -9.946 1.568) 12.269 3.998 ( 1.791 0.129 3.232) 3.697 4.628 ( -4.686 -4.625 1.651) 6.787 4.952 ( 1.060 0.508 -2.938) 3.164 4.992 ( -1.518 -1.183 -5.663) 5.981 ======================= Grid point 175 (39/44) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 1.084 -1.877 0.683) 2.273 0.697 ( -0.308 0.534 0.939) 1.123 0.727 ( 2.546 -4.409 2.984) 5.901 0.815 ( 0.693 -1.200 2.391) 2.764 0.850 ( 0.290 -0.503 -1.577) 1.681 0.869 ( -0.796 1.378 -4.315) 4.599 0.968 ( 0.053 -0.092 2.704) 2.706 1.094 ( -0.988 1.712 -1.617) 2.554 1.249 ( 1.304 -2.259 1.753) 3.143 1.325 ( -4.767 8.256 -5.237) 10.877 1.374 ( 0.948 -1.642 1.536) 2.441 1.794 ( 6.511 -11.277 4.232) 13.692 2.052 ( 0.762 -1.321 -0.916) 1.779 2.197 ( -1.803 3.123 -2.181) 4.214 2.284 ( -0.168 0.290 -7.173) 7.181 2.483 ( -4.135 7.161 5.533) 9.950 2.796 ( 1.902 -3.295 6.456) 7.494 2.926 ( -4.608 7.981 -2.342) 9.509 3.413 ( -0.356 0.617 -0.698) 0.998 3.587 ( 1.144 -1.982 -1.467) 2.719 3.598 ( 1.675 -2.901 0.360) 3.369 3.784 ( -0.502 0.870 2.972) 3.137 3.854 ( 1.019 -1.765 -1.830) 2.739 4.014 ( 1.058 -1.832 3.856) 4.398 4.558 ( -0.191 0.330 -1.620) 1.664 4.953 ( 0.061 -0.105 -5.431) 5.432 4.980 ( 0.396 -0.686 -2.510) 2.632 ======================= Grid point 182 (40/44) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -1.239 -2.146 2.227) 3.331 0.683 ( -0.406 -0.703 3.363) 3.459 0.695 ( -0.942 -1.631 1.539) 2.433 0.809 ( -0.239 -0.413 3.098) 3.135 0.840 ( 0.535 0.926 -2.588) 2.800 0.876 ( -0.573 -0.993 -5.472) 5.591 1.009 ( -0.168 -0.291 1.683) 1.716 1.083 ( -2.077 -3.598 2.946) 5.093 1.220 ( 3.534 6.121 1.432) 7.212 1.360 ( 0.415 0.718 0.113) 0.837 1.532 ( -3.065 -5.309 -2.089) 6.476 1.555 ( -0.890 -1.541 -0.073) 1.781 2.036 ( -0.511 -0.886 -1.366) 1.707 2.242 ( 0.758 1.312 -4.027) 4.303 2.269 ( -0.265 -0.460 -5.041) 5.069 2.606 ( 3.229 5.593 6.887) 9.441 2.723 ( -0.649 -1.124 7.438) 7.550 3.033 ( 4.722 8.180 -4.827) 10.607 3.418 ( 0.606 1.050 -0.766) 1.434 3.511 ( 0.024 0.041 0.077) 0.091 3.594 ( -4.104 -7.109 -2.365) 8.542 3.808 ( -0.311 -0.538 3.512) 3.566 3.830 ( -0.575 -0.996 0.997) 1.522 3.994 ( -0.190 -0.330 4.470) 4.486 4.567 ( -0.750 -1.299 -1.637) 2.220 4.958 ( -0.007 -0.012 -4.278) 4.278 4.961 ( -0.626 -1.085 -5.276) 5.422 ======================= Grid point 186 (41/44) ======================= q-point: (-0.14 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -0.661 1.145 2.321) 2.671 0.693 ( -1.731 2.999 -2.051) 4.025 0.727 ( 1.242 -2.151 0.132) 2.487 0.804 ( 2.666 -4.618 5.314) 7.528 0.967 ( 1.250 -2.165 2.639) 3.635 0.988 ( 1.050 -1.818 5.487) 5.875 1.070 ( 1.378 -2.386 -6.131) 6.722 1.223 ( 0.659 -1.142 -0.765) 1.524 1.226 ( 1.225 -2.122 -0.895) 2.609 1.357 ( 3.085 -5.344 5.277) 8.119 1.646 ( 0.821 -1.423 -5.461) 5.703 1.786 ( 0.507 -0.878 -4.365) 4.481 1.974 ( -0.895 1.550 0.530) 1.867 2.166 ( 0.418 -0.724 2.211) 2.364 2.281 ( 2.465 -4.270 2.617) 5.582 2.392 ( -5.298 9.177 7.740) 13.122 2.448 ( -3.817 6.611 -3.817) 8.535 2.694 ( -4.309 7.463 -7.679) 11.542 3.359 ( -0.645 1.118 0.149) 1.299 3.553 ( 0.578 -1.000 0.243) 1.180 3.610 ( -0.552 0.956 0.872) 1.407 3.863 ( 0.352 -0.610 0.193) 0.730 3.990 ( -1.478 2.561 -0.957) 3.108 4.213 ( 5.738 -9.938 -1.050) 11.524 4.840 ( 4.660 -8.071 5.584) 10.865 4.875 ( -0.684 1.185 2.030) 2.448 4.990 ( 0.515 -0.892 -8.045) 8.111 ======================= Grid point 194 (42/44) ======================= q-point: (-0.29 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -1.435 1.098 2.600) 3.167 0.689 ( 0.907 -0.978 -2.271) 2.634 0.760 ( -2.445 2.236 0.930) 3.442 0.769 ( -0.590 0.215 -1.097) 1.264 0.904 ( 2.768 -2.640 -0.781) 3.904 0.928 ( 1.562 -4.186 -0.917) 4.562 1.050 ( -0.561 0.678 -2.982) 3.109 1.116 ( 5.984 1.534 -1.402) 6.335 1.230 ( -2.116 -3.175 -0.438) 3.840 1.303 ( 2.067 0.050 4.963) 5.376 1.522 ( 10.507 1.089 -5.687) 11.997 1.815 ( -9.032 -8.846 -1.992) 12.798 2.013 ( -2.084 -0.511 0.775) 2.281 2.145 ( 1.368 0.385 2.738) 3.084 2.184 ( 2.871 -3.461 4.651) 6.470 2.547 ( 0.662 9.823 -2.010) 10.048 2.655 ( -9.625 7.444 6.941) 14.008 2.831 ( -3.086 4.386 -3.540) 6.426 3.384 ( -0.944 0.916 0.244) 1.337 3.538 ( -1.014 -2.123 0.447) 2.395 3.609 ( 0.979 -0.891 2.116) 2.496 3.859 ( 0.402 0.138 -0.820) 0.923 3.943 ( 4.632 -5.277 -0.319) 7.029 4.109 ( 0.561 2.050 -6.527) 6.865 4.640 ( 6.842 -5.964 1.680) 9.231 4.911 ( -2.544 -1.102 1.639) 3.221 4.966 ( 1.016 -1.342 -4.920) 5.200 ======================= Grid point 200 (43/44) ======================= q-point: (-0.43 0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 0.112 0.194 2.401) 2.411 0.671 ( -0.286 -0.495 -4.577) 4.612 0.769 ( -1.186 -2.055 2.255) 3.273 0.819 ( -0.263 -0.455 -2.934) 2.980 0.857 ( 0.277 0.480 -1.445) 1.547 0.877 ( 0.489 0.848 -3.995) 4.114 1.050 ( -0.463 -0.802 -4.619) 4.711 1.125 ( 1.356 2.348 -2.843) 3.929 1.221 ( 5.058 8.760 4.117) 10.921 1.250 ( -0.781 -1.353 1.042) 1.878 1.424 ( -0.253 -0.438 -3.010) 3.052 1.864 ( -7.832 -13.565 -1.338) 15.721 2.025 ( -1.449 -2.510 1.478) 3.253 2.127 ( 1.060 1.836 6.124) 6.481 2.143 ( 0.418 0.724 3.083) 3.195 2.592 ( 4.769 8.261 -3.932) 10.317 2.830 ( 2.051 3.552 6.025) 7.288 2.855 ( -0.415 -0.719 1.021) 1.316 3.401 ( 0.093 0.162 0.368) 0.412 3.561 ( -1.341 -2.324 0.984) 2.858 3.562 ( -1.838 -3.183 2.627) 4.517 3.831 ( 1.312 2.272 -1.325) 2.939 3.886 ( -0.211 -0.365 -3.383) 3.410 4.122 ( 0.957 1.657 -6.407) 6.687 4.538 ( -0.387 -0.670 0.490) 0.916 4.934 ( -1.151 -1.994 1.588) 2.797 4.941 ( -0.541 -0.937 -4.500) 4.628 ======================= Grid point 202 (44/44) ======================= q-point: (-0.29 0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.756 -1.310 -3.947) 4.227 0.674 ( -0.996 1.724 2.327) 3.063 0.737 ( 1.658 -2.871 0.569) 3.364 0.820 ( -1.505 2.606 -2.754) 4.079 0.866 ( 0.909 -1.575 -3.832) 4.241 0.891 ( -0.414 0.717 -4.894) 4.964 1.064 ( -0.552 0.956 -3.080) 3.272 1.134 ( 1.825 -3.161 -1.526) 3.956 1.224 ( -2.246 3.891 1.582) 4.763 1.337 ( -2.975 5.152 3.267) 6.787 1.535 ( 2.762 -4.785 1.715) 5.785 1.588 ( 3.843 -6.657 -8.558) 11.503 1.995 ( 0.650 -1.125 2.363) 2.696 2.149 ( 0.137 -0.237 6.158) 6.164 2.152 ( 0.003 -0.005 4.446) 4.446 2.728 ( -3.123 5.410 -4.405) 7.644 2.788 ( -2.722 4.715 4.403) 7.002 2.892 ( -0.759 1.315 5.058) 5.281 3.403 ( -0.391 0.677 0.674) 1.032 3.506 ( 0.247 -0.427 0.433) 0.657 3.546 ( 2.259 -3.913 1.783) 4.858 3.871 ( -0.226 0.392 -2.624) 2.663 3.873 ( 0.605 -1.048 -2.298) 2.597 4.136 ( -0.224 0.389 -8.340) 8.352 4.537 ( 1.724 -2.986 1.657) 3.825 4.906 ( -0.289 0.501 0.332) 0.667 4.932 ( 0.952 -1.649 -2.962) 3.521 =================== 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 3/9261 10.0 18.674 18.674 19.317 0.000 0.000 0.000 3/9261 20.0 6.366 6.366 6.809 0.000 0.000 0.000 3/9261 30.0 3.998 3.998 4.271 0.000 0.000 0.000 3/9261 40.0 2.974 2.974 3.188 0.000 0.000 0.000 3/9261 50.0 2.379 2.379 2.561 0.000 0.000 0.000 3/9261 60.0 1.986 1.986 2.145 0.000 0.000 0.000 3/9261 70.0 1.705 1.705 1.847 0.000 0.000 0.000 3/9261 80.0 1.494 1.494 1.623 0.000 0.000 0.000 3/9261 90.0 1.329 1.329 1.447 0.000 0.000 0.000 3/9261 100.0 1.198 1.198 1.307 0.000 0.000 0.000 3/9261 110.0 1.090 1.090 1.191 0.000 0.000 0.000 3/9261 120.0 1.000 1.000 1.094 0.000 0.000 0.000 3/9261 130.0 0.924 0.924 1.011 0.000 0.000 0.000 3/9261 140.0 0.858 0.858 0.941 0.000 0.000 0.000 3/9261 150.0 0.801 0.801 0.879 0.000 0.000 0.000 3/9261 160.0 0.751 0.751 0.825 0.000 0.000 0.000 3/9261 170.0 0.708 0.708 0.777 0.000 0.000 0.000 3/9261 180.0 0.668 0.668 0.735 0.000 0.000 0.000 3/9261 190.0 0.633 0.633 0.697 0.000 0.000 0.000 3/9261 200.0 0.602 0.602 0.662 0.000 0.000 0.000 3/9261 210.0 0.573 0.573 0.631 0.000 0.000 0.000 3/9261 220.0 0.548 0.548 0.603 0.000 0.000 0.000 3/9261 230.0 0.524 0.524 0.577 0.000 0.000 0.000 3/9261 240.0 0.502 0.502 0.553 0.000 0.000 0.000 3/9261 250.0 0.482 0.482 0.531 0.000 0.000 0.000 3/9261 260.0 0.464 0.464 0.511 0.000 0.000 0.000 3/9261 270.0 0.446 0.446 0.492 0.000 0.000 0.000 3/9261 280.0 0.431 0.431 0.475 0.000 0.000 0.000 3/9261 290.0 0.416 0.416 0.458 0.000 0.000 0.000 3/9261 300.0 0.402 0.402 0.443 0.000 0.000 0.000 3/9261 310.0 0.389 0.389 0.429 0.000 0.000 0.000 3/9261 320.0 0.377 0.377 0.416 0.000 0.000 0.000 3/9261 330.0 0.366 0.366 0.403 0.000 0.000 0.000 3/9261 340.0 0.355 0.355 0.391 0.000 0.000 0.000 3/9261 350.0 0.345 0.345 0.380 0.000 0.000 0.000 3/9261 360.0 0.335 0.335 0.370 0.000 0.000 0.000 3/9261 370.0 0.326 0.326 0.360 0.000 0.000 0.000 3/9261 380.0 0.318 0.318 0.350 0.000 0.000 0.000 3/9261 390.0 0.309 0.309 0.341 0.000 0.000 0.000 3/9261 400.0 0.302 0.302 0.333 0.000 0.000 0.000 3/9261 410.0 0.294 0.294 0.325 0.000 0.000 0.000 3/9261 420.0 0.287 0.287 0.317 0.000 0.000 0.000 3/9261 430.0 0.281 0.281 0.310 0.000 0.000 0.000 3/9261 440.0 0.274 0.274 0.303 0.000 0.000 0.000 3/9261 450.0 0.268 0.268 0.296 0.000 0.000 0.000 3/9261 460.0 0.262 0.262 0.290 0.000 0.000 0.000 3/9261 470.0 0.257 0.257 0.284 0.000 0.000 0.000 3/9261 480.0 0.252 0.252 0.278 0.000 0.000 0.000 3/9261 490.0 0.246 0.246 0.272 0.000 0.000 0.000 3/9261 500.0 0.241 0.241 0.267 0.000 0.000 0.000 3/9261 510.0 0.237 0.237 0.261 0.000 0.000 0.000 3/9261 520.0 0.232 0.232 0.256 0.000 0.000 0.000 3/9261 530.0 0.228 0.228 0.252 0.000 0.000 0.000 3/9261 540.0 0.224 0.224 0.247 0.000 0.000 0.000 3/9261 550.0 0.220 0.220 0.242 0.000 0.000 0.000 3/9261 560.0 0.216 0.216 0.238 0.000 0.000 0.000 3/9261 570.0 0.212 0.212 0.234 0.000 0.000 0.000 3/9261 580.0 0.208 0.208 0.230 0.000 0.000 0.000 3/9261 590.0 0.205 0.205 0.226 0.000 0.000 0.000 3/9261 600.0 0.201 0.201 0.222 0.000 0.000 0.000 3/9261 610.0 0.198 0.198 0.219 0.000 0.000 0.000 3/9261 620.0 0.195 0.195 0.215 0.000 0.000 0.000 3/9261 630.0 0.192 0.192 0.212 0.000 0.000 0.000 3/9261 640.0 0.189 0.189 0.208 0.000 0.000 0.000 3/9261 650.0 0.186 0.186 0.205 0.000 0.000 0.000 3/9261 660.0 0.183 0.183 0.202 0.000 0.000 0.000 3/9261 670.0 0.180 0.180 0.199 0.000 0.000 0.000 3/9261 680.0 0.178 0.178 0.196 0.000 0.000 0.000 3/9261 690.0 0.175 0.175 0.193 0.000 0.000 0.000 3/9261 700.0 0.173 0.173 0.191 0.000 0.000 0.000 3/9261 710.0 0.170 0.170 0.188 0.000 0.000 0.000 3/9261 720.0 0.168 0.168 0.185 0.000 0.000 0.000 3/9261 730.0 0.165 0.165 0.183 0.000 0.000 0.000 3/9261 740.0 0.163 0.163 0.180 0.000 0.000 0.000 3/9261 750.0 0.161 0.161 0.178 0.000 0.000 0.000 3/9261 760.0 0.159 0.159 0.176 0.000 0.000 0.000 3/9261 770.0 0.157 0.157 0.173 0.000 0.000 0.000 3/9261 780.0 0.155 0.155 0.171 0.000 0.000 0.000 3/9261 790.0 0.153 0.153 0.169 0.000 0.000 0.000 3/9261 800.0 0.151 0.151 0.167 0.000 0.000 0.000 3/9261 810.0 0.149 0.149 0.165 0.000 0.000 0.000 3/9261 820.0 0.147 0.147 0.163 0.000 0.000 0.000 3/9261 830.0 0.146 0.146 0.161 0.000 0.000 0.000 3/9261 840.0 0.144 0.144 0.159 0.000 0.000 0.000 3/9261 850.0 0.142 0.142 0.157 0.000 0.000 0.000 3/9261 860.0 0.140 0.140 0.155 0.000 0.000 0.000 3/9261 870.0 0.139 0.139 0.153 0.000 0.000 0.000 3/9261 880.0 0.137 0.137 0.152 0.000 0.000 0.000 3/9261 890.0 0.136 0.136 0.150 0.000 0.000 0.000 3/9261 900.0 0.134 0.134 0.148 0.000 0.000 0.000 3/9261 910.0 0.133 0.133 0.147 0.000 0.000 0.000 3/9261 920.0 0.131 0.131 0.145 0.000 0.000 0.000 3/9261 930.0 0.130 0.130 0.144 0.000 0.000 0.000 3/9261 940.0 0.129 0.129 0.142 0.000 0.000 0.000 3/9261 950.0 0.127 0.127 0.141 0.000 0.000 0.000 3/9261 960.0 0.126 0.126 0.139 0.000 0.000 0.000 3/9261 970.0 0.125 0.125 0.138 0.000 0.000 0.000 3/9261 980.0 0.123 0.123 0.136 0.000 0.000 0.000 3/9261 990.0 0.122 0.122 0.135 0.000 0.000 0.000 3/9261 1000.0 0.121 0.121 0.134 0.000 0.000 0.000 3/9261 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:31:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|