----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:21:34]------------------------- 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 8.247162996903491 0.000000000000000 0.000000000000000 b -4.123581498451745 7.142252664469426 0.000000000000000 c 0.000000000000000 0.000000000000000 7.320946709999999 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *2 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 3 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 *4 I 0.35268014108879 0.35268014108879 0.75144051444934 126.904 5 I 0.64731985891121 0.64731985891121 0.24855948555066 126.904 6 I 0.64731985891121 0.00000000000000 0.75144051444934 126.904 7 I 0.35268014108879 0.00000000000000 0.24855948555066 126.904 8 I 0.00000000000000 0.35268014108879 0.24855948555066 126.904 9 I 0.00000000000000 0.64731985891121 0.75144051444934 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.247162996903491 0.000000000000000 0.000000000000000 b -4.123581498451745 7.142252664469426 0.000000000000000 c 0.000000000000000 0.000000000000000 7.320946709999999 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 *2 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 2 3 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 3 *4 I 0.35268014108879 0.35268014108879 0.75144051444934 126.904 > 4 5 I 0.64731985891121 0.64731985891121 0.24855948555066 126.904 > 5 6 I 0.64731985891121 0.00000000000000 0.75144051444934 126.904 > 6 7 I 0.35268014108879 0.00000000000000 0.24855948555066 126.904 > 7 8 I 0.00000000000000 0.35268014108879 0.24855948555066 126.904 > 8 9 I 0.00000000000000 0.64731985891121 0.75144051444934 126.904 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.494325993806982 0.000000000000000 0.000000000000000 b -8.247162996903491 14.284505328938852 0.000000000000000 c 0.000000000000000 0.000000000000000 21.962840129999996 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.33333333333333 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.33333333333333 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.33333333333333 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.33333333333333 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.66666666666667 137.327 > 1 10 Ba 0.50000000000000 0.00000000000000 0.66666666666667 137.327 > 1 11 Ba 0.00000000000000 0.50000000000000 0.66666666666667 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.66666666666667 137.327 > 1 *13 Sr 0.16666666666667 0.33333333333333 0.16666666666667 87.620 > 2 14 Sr 0.66666666666667 0.33333333333333 0.16666666666667 87.620 > 2 15 Sr 0.16666666666667 0.83333333333333 0.16666666666667 87.620 > 2 16 Sr 0.66666666666667 0.83333333333333 0.16666666666667 87.620 > 2 17 Sr 0.16666666666667 0.33333333333333 0.50000000000000 87.620 > 2 18 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 2 19 Sr 0.16666666666667 0.83333333333333 0.50000000000000 87.620 > 2 20 Sr 0.66666666666667 0.83333333333333 0.50000000000000 87.620 > 2 21 Sr 0.16666666666667 0.33333333333333 0.83333333333333 87.620 > 2 22 Sr 0.66666666666667 0.33333333333333 0.83333333333333 87.620 > 2 23 Sr 0.16666666666667 0.83333333333333 0.83333333333333 87.620 > 2 24 Sr 0.66666666666667 0.83333333333333 0.83333333333333 87.620 > 2 25 Sr 0.33333333333333 0.16666666666667 0.16666666666667 87.620 > 3 26 Sr 0.83333333333333 0.16666666666667 0.16666666666667 87.620 > 3 27 Sr 0.33333333333333 0.66666666666667 0.16666666666667 87.620 > 3 28 Sr 0.83333333333333 0.66666666666667 0.16666666666667 87.620 > 3 29 Sr 0.33333333333333 0.16666666666667 0.50000000000000 87.620 > 3 30 Sr 0.83333333333333 0.16666666666667 0.50000000000000 87.620 > 3 31 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 3 32 Sr 0.83333333333333 0.66666666666667 0.50000000000000 87.620 > 3 33 Sr 0.33333333333333 0.16666666666667 0.83333333333333 87.620 > 3 34 Sr 0.83333333333333 0.16666666666667 0.83333333333333 87.620 > 3 35 Sr 0.33333333333333 0.66666666666667 0.83333333333333 87.620 > 3 36 Sr 0.83333333333333 0.66666666666667 0.83333333333333 87.620 > 3 *37 I 0.17634007054439 0.17634007054439 0.25048017148311 126.904 > 4 38 I 0.67634007054439 0.17634007054439 0.25048017148311 126.904 > 4 39 I 0.17634007054439 0.67634007054439 0.25048017148311 126.904 > 4 40 I 0.67634007054439 0.67634007054439 0.25048017148311 126.904 > 4 41 I 0.17634007054439 0.17634007054439 0.58381350481645 126.904 > 4 42 I 0.67634007054439 0.17634007054439 0.58381350481645 126.904 > 4 43 I 0.17634007054439 0.67634007054439 0.58381350481645 126.904 > 4 44 I 0.67634007054439 0.67634007054439 0.58381350481645 126.904 > 4 45 I 0.17634007054439 0.17634007054439 0.91714683814978 126.904 > 4 46 I 0.67634007054439 0.17634007054439 0.91714683814978 126.904 > 4 47 I 0.17634007054439 0.67634007054439 0.91714683814978 126.904 > 4 48 I 0.67634007054439 0.67634007054439 0.91714683814978 126.904 > 4 49 I 0.32365992945561 0.32365992945561 0.08285316185022 126.904 > 5 50 I 0.82365992945561 0.32365992945561 0.08285316185022 126.904 > 5 51 I 0.32365992945561 0.82365992945561 0.08285316185022 126.904 > 5 52 I 0.82365992945561 0.82365992945561 0.08285316185022 126.904 > 5 53 I 0.32365992945561 0.32365992945561 0.41618649518355 126.904 > 5 54 I 0.82365992945561 0.32365992945561 0.41618649518355 126.904 > 5 55 I 0.32365992945561 0.82365992945561 0.41618649518355 126.904 > 5 56 I 0.82365992945561 0.82365992945561 0.41618649518355 126.904 > 5 57 I 0.32365992945561 0.32365992945561 0.74951982851689 126.904 > 5 58 I 0.82365992945561 0.32365992945561 0.74951982851689 126.904 > 5 59 I 0.32365992945561 0.82365992945561 0.74951982851689 126.904 > 5 60 I 0.82365992945561 0.82365992945561 0.74951982851689 126.904 > 5 61 I 0.32365992945561 0.00000000000000 0.25048017148311 126.904 > 6 62 I 0.82365992945561 0.00000000000000 0.25048017148311 126.904 > 6 63 I 0.32365992945561 0.50000000000000 0.25048017148311 126.904 > 6 64 I 0.82365992945561 0.50000000000000 0.25048017148311 126.904 > 6 65 I 0.32365992945561 0.00000000000000 0.58381350481645 126.904 > 6 66 I 0.82365992945561 0.00000000000000 0.58381350481645 126.904 > 6 67 I 0.32365992945561 0.50000000000000 0.58381350481645 126.904 > 6 68 I 0.82365992945561 0.50000000000000 0.58381350481645 126.904 > 6 69 I 0.32365992945561 0.00000000000000 0.91714683814978 126.904 > 6 70 I 0.82365992945561 0.00000000000000 0.91714683814978 126.904 > 6 71 I 0.32365992945561 0.50000000000000 0.91714683814978 126.904 > 6 72 I 0.82365992945561 0.50000000000000 0.91714683814978 126.904 > 6 73 I 0.17634007054439 0.00000000000000 0.08285316185022 126.904 > 7 74 I 0.67634007054439 0.00000000000000 0.08285316185022 126.904 > 7 75 I 0.17634007054439 0.50000000000000 0.08285316185022 126.904 > 7 76 I 0.67634007054439 0.50000000000000 0.08285316185022 126.904 > 7 77 I 0.17634007054439 0.00000000000000 0.41618649518355 126.904 > 7 78 I 0.67634007054439 0.00000000000000 0.41618649518355 126.904 > 7 79 I 0.17634007054439 0.50000000000000 0.41618649518355 126.904 > 7 80 I 0.67634007054439 0.50000000000000 0.41618649518355 126.904 > 7 81 I 0.17634007054439 0.00000000000000 0.74951982851689 126.904 > 7 82 I 0.67634007054439 0.00000000000000 0.74951982851689 126.904 > 7 83 I 0.17634007054439 0.50000000000000 0.74951982851689 126.904 > 7 84 I 0.67634007054439 0.50000000000000 0.74951982851689 126.904 > 7 85 I 0.00000000000000 0.17634007054439 0.08285316185022 126.904 > 8 86 I 0.50000000000000 0.17634007054439 0.08285316185022 126.904 > 8 87 I 0.00000000000000 0.67634007054439 0.08285316185022 126.904 > 8 88 I 0.50000000000000 0.67634007054439 0.08285316185022 126.904 > 8 89 I 0.00000000000000 0.17634007054439 0.41618649518355 126.904 > 8 90 I 0.50000000000000 0.17634007054439 0.41618649518355 126.904 > 8 91 I 0.00000000000000 0.67634007054439 0.41618649518355 126.904 > 8 92 I 0.50000000000000 0.67634007054439 0.41618649518355 126.904 > 8 93 I 0.00000000000000 0.17634007054439 0.74951982851689 126.904 > 8 94 I 0.50000000000000 0.17634007054439 0.74951982851689 126.904 > 8 95 I 0.00000000000000 0.67634007054439 0.74951982851689 126.904 > 8 96 I 0.50000000000000 0.67634007054439 0.74951982851689 126.904 > 8 97 I 0.00000000000000 0.32365992945561 0.25048017148311 126.904 > 9 98 I 0.50000000000000 0.32365992945561 0.25048017148311 126.904 > 9 99 I 0.00000000000000 0.82365992945561 0.25048017148311 126.904 > 9 100 I 0.50000000000000 0.82365992945561 0.25048017148311 126.904 > 9 101 I 0.00000000000000 0.32365992945561 0.58381350481645 126.904 > 9 102 I 0.50000000000000 0.32365992945561 0.58381350481645 126.904 > 9 103 I 0.00000000000000 0.82365992945561 0.58381350481645 126.904 > 9 104 I 0.50000000000000 0.82365992945561 0.58381350481645 126.904 > 9 105 I 0.00000000000000 0.32365992945561 0.91714683814978 126.904 > 9 106 I 0.50000000000000 0.32365992945561 0.91714683814978 126.904 > 9 107 I 0.00000000000000 0.82365992945561 0.91714683814978 126.904 > 9 108 I 0.50000000000000 0.82365992945561 0.91714683814978 126.904 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5642185 0.0000000 0.0000000 0.0000000 3.5642185 0.0000000 0.0000000 0.0000000 3.5126568 -------------------------- Born effective charges -------------------------- 1 Ba 2.7900672 0.0000000 0.0000000 -0.0000000 2.7900672 0.0000000 0.0000000 -0.0000000 2.6546499 2 Sr 2.4606210 0.0000000 0.0000000 0.0000000 2.4606210 0.0000000 0.0000000 -0.0000000 2.1642952 3 Sr 2.4606210 0.0000000 0.0000000 0.0000000 2.4606210 0.0000000 0.0000000 -0.0000000 2.1642952 4 I -1.2844803 -0.0012780 0.3229241 -0.0012780 -1.2859561 0.5593210 0.3331175 0.5769765 -1.1638734 5 I -1.2844803 -0.0012780 0.3229241 -0.0012780 -1.2859561 0.5593210 0.3331175 0.5769765 -1.1638734 6 I -1.2866940 -0.0000000 -0.6458482 0.0000000 -1.2837424 0.0000000 -0.6662351 0.0000000 -1.1638734 7 I -1.2866940 -0.0000000 -0.6458482 0.0000000 -1.2837424 0.0000000 -0.6662351 0.0000000 -1.1638734 8 I -1.2844803 0.0012780 0.3229241 0.0012780 -1.2859561 -0.5593210 0.3331175 -0.5769765 -1.1638734 9 I -1.2844803 0.0012780 0.3229241 0.0012780 -1.2859561 -0.5593210 0.3331175 -0.5769765 -1.1638734 ---------------------------------------------------------------------------- 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): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (420, 411), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (68, 65), data: True |-- (156, 154), data: True |-- (194, 190), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 0.312 Solver_block: 160 / 160 - Time: 0.212 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.534 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (420, 411), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (68, 65), data: True |-- (156, 154), data: True |-- (194, 190), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:21:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:21:42]------------------------- 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 8.247162996903491 0.000000000000000 0.000000000000000 b -4.123581498451745 7.142252664469426 0.000000000000000 c 0.000000000000000 0.000000000000000 7.320946709999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 3 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 4 I 0.35268014108879 0.35268014108879 0.75144051444934 126.904 5 I 0.64731985891121 0.64731985891121 0.24855948555066 126.904 6 I 0.64731985891121 0.00000000000000 0.75144051444934 126.904 7 I 0.35268014108879 0.00000000000000 0.24855948555066 126.904 8 I 0.00000000000000 0.35268014108879 0.24855948555066 126.904 9 I 0.00000000000000 0.64731985891121 0.75144051444934 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.494325993806982 0.000000000000000 0.000000000000000 b -8.247162996903491 14.284505328938852 0.000000000000000 c 0.000000000000000 0.000000000000000 21.962840129999996 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.33333333333333 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.33333333333333 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.33333333333333 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.33333333333333 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.66666666666667 137.327 > 1 10 Ba 0.50000000000000 0.00000000000000 0.66666666666667 137.327 > 1 11 Ba 0.00000000000000 0.50000000000000 0.66666666666667 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.66666666666667 137.327 > 1 13 Sr 0.16666666666667 0.33333333333333 0.16666666666667 87.620 > 13 14 Sr 0.66666666666667 0.33333333333333 0.16666666666667 87.620 > 13 15 Sr 0.16666666666667 0.83333333333333 0.16666666666667 87.620 > 13 16 Sr 0.66666666666667 0.83333333333333 0.16666666666667 87.620 > 13 17 Sr 0.16666666666667 0.33333333333333 0.50000000000000 87.620 > 13 18 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 13 19 Sr 0.16666666666667 0.83333333333333 0.50000000000000 87.620 > 13 20 Sr 0.66666666666667 0.83333333333333 0.50000000000000 87.620 > 13 21 Sr 0.16666666666667 0.33333333333333 0.83333333333333 87.620 > 13 22 Sr 0.66666666666667 0.33333333333333 0.83333333333333 87.620 > 13 23 Sr 0.16666666666667 0.83333333333333 0.83333333333333 87.620 > 13 24 Sr 0.66666666666667 0.83333333333333 0.83333333333333 87.620 > 13 25 Sr 0.33333333333333 0.16666666666667 0.16666666666667 87.620 > 25 26 Sr 0.83333333333333 0.16666666666667 0.16666666666667 87.620 > 25 27 Sr 0.33333333333333 0.66666666666667 0.16666666666667 87.620 > 25 28 Sr 0.83333333333333 0.66666666666667 0.16666666666667 87.620 > 25 29 Sr 0.33333333333333 0.16666666666667 0.50000000000000 87.620 > 25 30 Sr 0.83333333333333 0.16666666666667 0.50000000000000 87.620 > 25 31 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 25 32 Sr 0.83333333333333 0.66666666666667 0.50000000000000 87.620 > 25 33 Sr 0.33333333333333 0.16666666666667 0.83333333333333 87.620 > 25 34 Sr 0.83333333333333 0.16666666666667 0.83333333333333 87.620 > 25 35 Sr 0.33333333333333 0.66666666666667 0.83333333333333 87.620 > 25 36 Sr 0.83333333333333 0.66666666666667 0.83333333333333 87.620 > 25 37 I 0.17634007054439 0.17634007054439 0.25048017148311 126.904 > 37 38 I 0.67634007054439 0.17634007054439 0.25048017148311 126.904 > 37 39 I 0.17634007054439 0.67634007054439 0.25048017148311 126.904 > 37 40 I 0.67634007054439 0.67634007054439 0.25048017148311 126.904 > 37 41 I 0.17634007054439 0.17634007054439 0.58381350481645 126.904 > 37 42 I 0.67634007054439 0.17634007054439 0.58381350481645 126.904 > 37 43 I 0.17634007054439 0.67634007054439 0.58381350481645 126.904 > 37 44 I 0.67634007054439 0.67634007054439 0.58381350481645 126.904 > 37 45 I 0.17634007054439 0.17634007054439 0.91714683814978 126.904 > 37 46 I 0.67634007054439 0.17634007054439 0.91714683814978 126.904 > 37 47 I 0.17634007054439 0.67634007054439 0.91714683814978 126.904 > 37 48 I 0.67634007054439 0.67634007054439 0.91714683814978 126.904 > 37 49 I 0.32365992945561 0.32365992945561 0.08285316185022 126.904 > 49 50 I 0.82365992945561 0.32365992945561 0.08285316185022 126.904 > 49 51 I 0.32365992945561 0.82365992945561 0.08285316185022 126.904 > 49 52 I 0.82365992945561 0.82365992945561 0.08285316185022 126.904 > 49 53 I 0.32365992945561 0.32365992945561 0.41618649518355 126.904 > 49 54 I 0.82365992945561 0.32365992945561 0.41618649518355 126.904 > 49 55 I 0.32365992945561 0.82365992945561 0.41618649518355 126.904 > 49 56 I 0.82365992945561 0.82365992945561 0.41618649518355 126.904 > 49 57 I 0.32365992945561 0.32365992945561 0.74951982851689 126.904 > 49 58 I 0.82365992945561 0.32365992945561 0.74951982851689 126.904 > 49 59 I 0.32365992945561 0.82365992945561 0.74951982851689 126.904 > 49 60 I 0.82365992945561 0.82365992945561 0.74951982851689 126.904 > 49 61 I 0.32365992945561 0.00000000000000 0.25048017148311 126.904 > 61 62 I 0.82365992945561 0.00000000000000 0.25048017148311 126.904 > 61 63 I 0.32365992945561 0.50000000000000 0.25048017148311 126.904 > 61 64 I 0.82365992945561 0.50000000000000 0.25048017148311 126.904 > 61 65 I 0.32365992945561 0.00000000000000 0.58381350481645 126.904 > 61 66 I 0.82365992945561 0.00000000000000 0.58381350481645 126.904 > 61 67 I 0.32365992945561 0.50000000000000 0.58381350481645 126.904 > 61 68 I 0.82365992945561 0.50000000000000 0.58381350481645 126.904 > 61 69 I 0.32365992945561 0.00000000000000 0.91714683814978 126.904 > 61 70 I 0.82365992945561 0.00000000000000 0.91714683814978 126.904 > 61 71 I 0.32365992945561 0.50000000000000 0.91714683814978 126.904 > 61 72 I 0.82365992945561 0.50000000000000 0.91714683814978 126.904 > 61 73 I 0.17634007054439 0.00000000000000 0.08285316185022 126.904 > 73 74 I 0.67634007054439 0.00000000000000 0.08285316185022 126.904 > 73 75 I 0.17634007054439 0.50000000000000 0.08285316185022 126.904 > 73 76 I 0.67634007054439 0.50000000000000 0.08285316185022 126.904 > 73 77 I 0.17634007054439 0.00000000000000 0.41618649518355 126.904 > 73 78 I 0.67634007054439 0.00000000000000 0.41618649518355 126.904 > 73 79 I 0.17634007054439 0.50000000000000 0.41618649518355 126.904 > 73 80 I 0.67634007054439 0.50000000000000 0.41618649518355 126.904 > 73 81 I 0.17634007054439 0.00000000000000 0.74951982851689 126.904 > 73 82 I 0.67634007054439 0.00000000000000 0.74951982851689 126.904 > 73 83 I 0.17634007054439 0.50000000000000 0.74951982851689 126.904 > 73 84 I 0.67634007054439 0.50000000000000 0.74951982851689 126.904 > 73 85 I 0.00000000000000 0.17634007054439 0.08285316185022 126.904 > 85 86 I 0.50000000000000 0.17634007054439 0.08285316185022 126.904 > 85 87 I 0.00000000000000 0.67634007054439 0.08285316185022 126.904 > 85 88 I 0.50000000000000 0.67634007054439 0.08285316185022 126.904 > 85 89 I 0.00000000000000 0.17634007054439 0.41618649518355 126.904 > 85 90 I 0.50000000000000 0.17634007054439 0.41618649518355 126.904 > 85 91 I 0.00000000000000 0.67634007054439 0.41618649518355 126.904 > 85 92 I 0.50000000000000 0.67634007054439 0.41618649518355 126.904 > 85 93 I 0.00000000000000 0.17634007054439 0.74951982851689 126.904 > 85 94 I 0.50000000000000 0.17634007054439 0.74951982851689 126.904 > 85 95 I 0.00000000000000 0.67634007054439 0.74951982851689 126.904 > 85 96 I 0.50000000000000 0.67634007054439 0.74951982851689 126.904 > 85 97 I 0.00000000000000 0.32365992945561 0.25048017148311 126.904 > 97 98 I 0.50000000000000 0.32365992945561 0.25048017148311 126.904 > 97 99 I 0.00000000000000 0.82365992945561 0.25048017148311 126.904 > 97 100 I 0.50000000000000 0.82365992945561 0.25048017148311 126.904 > 97 101 I 0.00000000000000 0.32365992945561 0.58381350481645 126.904 > 97 102 I 0.50000000000000 0.32365992945561 0.58381350481645 126.904 > 97 103 I 0.00000000000000 0.82365992945561 0.58381350481645 126.904 > 97 104 I 0.50000000000000 0.82365992945561 0.58381350481645 126.904 > 97 105 I 0.00000000000000 0.32365992945561 0.91714683814978 126.904 > 97 106 I 0.50000000000000 0.32365992945561 0.91714683814978 126.904 > 97 107 I 0.00000000000000 0.82365992945561 0.91714683814978 126.904 > 97 108 I 0.50000000000000 0.82365992945561 0.91714683814978 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5642185 0.0000000 0.0000000 0.0000000 3.5642185 0.0000000 0.0000000 0.0000000 3.5126568 -------------------------- Born effective charges -------------------------- 1 Ba 2.7900672 0.0000000 0.0000000 -0.0000000 2.7900672 0.0000000 0.0000000 -0.0000000 2.6546499 2 Sr 2.4606210 0.0000000 0.0000000 0.0000000 2.4606210 0.0000000 0.0000000 -0.0000000 2.1642952 3 Sr 2.4606210 0.0000000 0.0000000 0.0000000 2.4606210 0.0000000 0.0000000 -0.0000000 2.1642952 4 I -1.2844803 -0.0012780 0.3229241 -0.0012780 -1.2859561 0.5593210 0.3331175 0.5769765 -1.1638734 5 I -1.2844803 -0.0012780 0.3229241 -0.0012780 -1.2859561 0.5593210 0.3331175 0.5769765 -1.1638734 6 I -1.2866940 -0.0000000 -0.6458482 0.0000000 -1.2837424 0.0000000 -0.6662351 0.0000000 -1.1638734 7 I -1.2866940 -0.0000000 -0.6458482 0.0000000 -1.2837424 0.0000000 -0.6662351 0.0000000 -1.1638734 8 I -1.2844803 0.0012780 0.3229241 0.0012780 -1.2859561 -0.5593210 0.3331175 -0.5769765 -1.1638734 9 I -1.2844803 0.0012780 0.3229241 0.0012780 -1.2859561 -0.5593210 0.3331175 -0.5769765 -1.1638734 ---------------------------------------------------------------------------- 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[ 13, 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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 23:21:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:21:48]------------------------- 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 8.247162996903491 0.000000000000000 0.000000000000000 b -4.123581498451745 7.142252664469426 0.000000000000000 c 0.000000000000000 0.000000000000000 7.320946709999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 3 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 4 I 0.35268014108879 0.35268014108879 0.75144051444934 126.904 5 I 0.64731985891121 0.64731985891121 0.24855948555066 126.904 6 I 0.64731985891121 0.00000000000000 0.75144051444934 126.904 7 I 0.35268014108879 0.00000000000000 0.24855948555066 126.904 8 I 0.00000000000000 0.35268014108879 0.24855948555066 126.904 9 I 0.00000000000000 0.64731985891121 0.75144051444934 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.494325993806982 0.000000000000000 0.000000000000000 b -8.247162996903491 14.284505328938852 0.000000000000000 c 0.000000000000000 0.000000000000000 21.962840129999996 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.33333333333333 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.33333333333333 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.33333333333333 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.33333333333333 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.66666666666667 137.327 > 1 10 Ba 0.50000000000000 0.00000000000000 0.66666666666667 137.327 > 1 11 Ba 0.00000000000000 0.50000000000000 0.66666666666667 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.66666666666667 137.327 > 1 13 Sr 0.16666666666667 0.33333333333333 0.16666666666667 87.620 > 13 14 Sr 0.66666666666667 0.33333333333333 0.16666666666667 87.620 > 13 15 Sr 0.16666666666667 0.83333333333333 0.16666666666667 87.620 > 13 16 Sr 0.66666666666667 0.83333333333333 0.16666666666667 87.620 > 13 17 Sr 0.16666666666667 0.33333333333333 0.50000000000000 87.620 > 13 18 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 13 19 Sr 0.16666666666667 0.83333333333333 0.50000000000000 87.620 > 13 20 Sr 0.66666666666667 0.83333333333333 0.50000000000000 87.620 > 13 21 Sr 0.16666666666667 0.33333333333333 0.83333333333333 87.620 > 13 22 Sr 0.66666666666667 0.33333333333333 0.83333333333333 87.620 > 13 23 Sr 0.16666666666667 0.83333333333333 0.83333333333333 87.620 > 13 24 Sr 0.66666666666667 0.83333333333333 0.83333333333333 87.620 > 13 25 Sr 0.33333333333333 0.16666666666667 0.16666666666667 87.620 > 25 26 Sr 0.83333333333333 0.16666666666667 0.16666666666667 87.620 > 25 27 Sr 0.33333333333333 0.66666666666667 0.16666666666667 87.620 > 25 28 Sr 0.83333333333333 0.66666666666667 0.16666666666667 87.620 > 25 29 Sr 0.33333333333333 0.16666666666667 0.50000000000000 87.620 > 25 30 Sr 0.83333333333333 0.16666666666667 0.50000000000000 87.620 > 25 31 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 25 32 Sr 0.83333333333333 0.66666666666667 0.50000000000000 87.620 > 25 33 Sr 0.33333333333333 0.16666666666667 0.83333333333333 87.620 > 25 34 Sr 0.83333333333333 0.16666666666667 0.83333333333333 87.620 > 25 35 Sr 0.33333333333333 0.66666666666667 0.83333333333333 87.620 > 25 36 Sr 0.83333333333333 0.66666666666667 0.83333333333333 87.620 > 25 37 I 0.17634007054439 0.17634007054439 0.25048017148311 126.904 > 37 38 I 0.67634007054439 0.17634007054439 0.25048017148311 126.904 > 37 39 I 0.17634007054439 0.67634007054439 0.25048017148311 126.904 > 37 40 I 0.67634007054439 0.67634007054439 0.25048017148311 126.904 > 37 41 I 0.17634007054439 0.17634007054439 0.58381350481645 126.904 > 37 42 I 0.67634007054439 0.17634007054439 0.58381350481645 126.904 > 37 43 I 0.17634007054439 0.67634007054439 0.58381350481645 126.904 > 37 44 I 0.67634007054439 0.67634007054439 0.58381350481645 126.904 > 37 45 I 0.17634007054439 0.17634007054439 0.91714683814978 126.904 > 37 46 I 0.67634007054439 0.17634007054439 0.91714683814978 126.904 > 37 47 I 0.17634007054439 0.67634007054439 0.91714683814978 126.904 > 37 48 I 0.67634007054439 0.67634007054439 0.91714683814978 126.904 > 37 49 I 0.32365992945561 0.32365992945561 0.08285316185022 126.904 > 49 50 I 0.82365992945561 0.32365992945561 0.08285316185022 126.904 > 49 51 I 0.32365992945561 0.82365992945561 0.08285316185022 126.904 > 49 52 I 0.82365992945561 0.82365992945561 0.08285316185022 126.904 > 49 53 I 0.32365992945561 0.32365992945561 0.41618649518355 126.904 > 49 54 I 0.82365992945561 0.32365992945561 0.41618649518355 126.904 > 49 55 I 0.32365992945561 0.82365992945561 0.41618649518355 126.904 > 49 56 I 0.82365992945561 0.82365992945561 0.41618649518355 126.904 > 49 57 I 0.32365992945561 0.32365992945561 0.74951982851689 126.904 > 49 58 I 0.82365992945561 0.32365992945561 0.74951982851689 126.904 > 49 59 I 0.32365992945561 0.82365992945561 0.74951982851689 126.904 > 49 60 I 0.82365992945561 0.82365992945561 0.74951982851689 126.904 > 49 61 I 0.32365992945561 0.00000000000000 0.25048017148311 126.904 > 61 62 I 0.82365992945561 0.00000000000000 0.25048017148311 126.904 > 61 63 I 0.32365992945561 0.50000000000000 0.25048017148311 126.904 > 61 64 I 0.82365992945561 0.50000000000000 0.25048017148311 126.904 > 61 65 I 0.32365992945561 0.00000000000000 0.58381350481645 126.904 > 61 66 I 0.82365992945561 0.00000000000000 0.58381350481645 126.904 > 61 67 I 0.32365992945561 0.50000000000000 0.58381350481645 126.904 > 61 68 I 0.82365992945561 0.50000000000000 0.58381350481645 126.904 > 61 69 I 0.32365992945561 0.00000000000000 0.91714683814978 126.904 > 61 70 I 0.82365992945561 0.00000000000000 0.91714683814978 126.904 > 61 71 I 0.32365992945561 0.50000000000000 0.91714683814978 126.904 > 61 72 I 0.82365992945561 0.50000000000000 0.91714683814978 126.904 > 61 73 I 0.17634007054439 0.00000000000000 0.08285316185022 126.904 > 73 74 I 0.67634007054439 0.00000000000000 0.08285316185022 126.904 > 73 75 I 0.17634007054439 0.50000000000000 0.08285316185022 126.904 > 73 76 I 0.67634007054439 0.50000000000000 0.08285316185022 126.904 > 73 77 I 0.17634007054439 0.00000000000000 0.41618649518355 126.904 > 73 78 I 0.67634007054439 0.00000000000000 0.41618649518355 126.904 > 73 79 I 0.17634007054439 0.50000000000000 0.41618649518355 126.904 > 73 80 I 0.67634007054439 0.50000000000000 0.41618649518355 126.904 > 73 81 I 0.17634007054439 0.00000000000000 0.74951982851689 126.904 > 73 82 I 0.67634007054439 0.00000000000000 0.74951982851689 126.904 > 73 83 I 0.17634007054439 0.50000000000000 0.74951982851689 126.904 > 73 84 I 0.67634007054439 0.50000000000000 0.74951982851689 126.904 > 73 85 I 0.00000000000000 0.17634007054439 0.08285316185022 126.904 > 85 86 I 0.50000000000000 0.17634007054439 0.08285316185022 126.904 > 85 87 I 0.00000000000000 0.67634007054439 0.08285316185022 126.904 > 85 88 I 0.50000000000000 0.67634007054439 0.08285316185022 126.904 > 85 89 I 0.00000000000000 0.17634007054439 0.41618649518355 126.904 > 85 90 I 0.50000000000000 0.17634007054439 0.41618649518355 126.904 > 85 91 I 0.00000000000000 0.67634007054439 0.41618649518355 126.904 > 85 92 I 0.50000000000000 0.67634007054439 0.41618649518355 126.904 > 85 93 I 0.00000000000000 0.17634007054439 0.74951982851689 126.904 > 85 94 I 0.50000000000000 0.17634007054439 0.74951982851689 126.904 > 85 95 I 0.00000000000000 0.67634007054439 0.74951982851689 126.904 > 85 96 I 0.50000000000000 0.67634007054439 0.74951982851689 126.904 > 85 97 I 0.00000000000000 0.32365992945561 0.25048017148311 126.904 > 97 98 I 0.50000000000000 0.32365992945561 0.25048017148311 126.904 > 97 99 I 0.00000000000000 0.82365992945561 0.25048017148311 126.904 > 97 100 I 0.50000000000000 0.82365992945561 0.25048017148311 126.904 > 97 101 I 0.00000000000000 0.32365992945561 0.58381350481645 126.904 > 97 102 I 0.50000000000000 0.32365992945561 0.58381350481645 126.904 > 97 103 I 0.00000000000000 0.82365992945561 0.58381350481645 126.904 > 97 104 I 0.50000000000000 0.82365992945561 0.58381350481645 126.904 > 97 105 I 0.00000000000000 0.32365992945561 0.91714683814978 126.904 > 97 106 I 0.50000000000000 0.32365992945561 0.91714683814978 126.904 > 97 107 I 0.00000000000000 0.82365992945561 0.91714683814978 126.904 > 97 108 I 0.50000000000000 0.82365992945561 0.91714683814978 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5642185 0.0000000 0.0000000 0.0000000 3.5642185 0.0000000 0.0000000 0.0000000 3.5126568 -------------------------- Born effective charges -------------------------- 1 Ba 2.7900672 0.0000000 0.0000000 -0.0000000 2.7900672 0.0000000 0.0000000 -0.0000000 2.6546499 2 Sr 2.4606210 0.0000000 0.0000000 0.0000000 2.4606210 0.0000000 0.0000000 -0.0000000 2.1642952 3 Sr 2.4606210 0.0000000 0.0000000 0.0000000 2.4606210 0.0000000 0.0000000 -0.0000000 2.1642952 4 I -1.2844803 -0.0012780 0.3229241 -0.0012780 -1.2859561 0.5593210 0.3331175 0.5769765 -1.1638734 5 I -1.2844803 -0.0012780 0.3229241 -0.0012780 -1.2859561 0.5593210 0.3331175 0.5769765 -1.1638734 6 I -1.2866940 -0.0000000 -0.6458482 0.0000000 -1.2837424 0.0000000 -0.6662351 0.0000000 -1.1638734 7 I -1.2866940 -0.0000000 -0.6458482 0.0000000 -1.2837424 0.0000000 -0.6662351 0.0000000 -1.1638734 8 I -1.2844803 0.0012780 0.3229241 0.0012780 -1.2859561 -0.5593210 0.3331175 -0.5769765 -1.1638734 9 I -1.2844803 0.0012780 0.3229241 0.0012780 -1.2859561 -0.5593210 0.3331175 -0.5769765 -1.1638734 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.55, Number of G-points: 279, Lambda: 0.11 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: 6.24e-05 6.10e-05 6.10e-05 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 0.194 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.864 ( 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: 6.24e-05 6.10e-05 6.10e-05 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| 0.139 ( 3.228 1.864 0.000) 3.727 0.201 ( 7.392 4.268 0.000) 8.535 0.375 ( 12.372 7.143 0.000) 14.286 0.439 ( 17.312 9.995 0.000) 19.990 0.635 ( -2.639 -1.524 0.000) 3.048 0.846 ( -0.404 -0.233 0.000) 0.467 0.850 ( 1.520 0.878 0.000) 1.755 0.901 ( 1.845 1.065 0.000) 2.130 0.928 ( 2.410 1.391 0.000) 2.783 1.179 ( -1.184 -0.683 0.000) 1.367 1.632 ( -12.045 -6.954 0.000) 13.909 1.637 ( -9.558 -5.518 0.000) 11.036 1.979 ( 3.050 1.761 0.000) 3.522 1.987 ( 2.384 1.377 0.000) 2.753 2.233 ( -3.163 -1.826 0.000) 3.652 2.276 ( -2.154 -1.244 0.000) 2.488 2.496 ( 6.614 3.819 0.000) 7.637 2.681 ( 2.852 1.646 0.000) 3.293 2.811 ( -6.484 -3.743 0.000) 7.487 2.888 ( -0.046 -0.027 0.000) 0.053 3.119 ( 6.157 3.555 0.000) 7.110 3.374 ( 0.536 0.309 0.000) 0.619 3.512 ( -0.194 -0.112 0.000) 0.224 3.793 ( -2.171 -1.254 0.000) 2.507 3.821 ( -0.359 -0.207 0.000) 0.415 3.897 ( 2.130 1.230 0.000) 2.459 4.412 ( -1.585 -0.915 0.000) 1.830 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.209 ( 3.359 1.939 0.000) 3.878 0.371 ( 6.282 3.627 0.000) 7.253 0.561 ( -1.777 -1.026 0.000) 2.052 0.606 ( 5.588 3.226 0.000) 6.452 0.721 ( 5.047 2.914 0.000) 5.828 0.861 ( 2.286 1.320 0.000) 2.640 0.888 ( -0.767 -0.443 0.000) 0.885 0.981 ( 6.689 3.862 0.000) 7.724 0.996 ( 2.237 1.291 0.000) 2.583 1.109 ( -5.283 -3.050 0.000) 6.101 1.441 ( -0.650 -0.375 0.000) 0.750 1.454 ( -4.881 -2.818 0.000) 5.636 1.985 ( -3.072 -1.774 0.000) 3.547 2.015 ( 0.184 0.106 0.000) 0.212 2.150 ( -4.305 -2.485 0.000) 4.971 2.208 ( -2.809 -1.622 0.000) 3.244 2.611 ( 1.366 0.789 0.000) 1.578 2.685 ( -2.398 -1.385 0.000) 2.769 2.738 ( 1.438 0.830 0.000) 1.660 2.900 ( 1.204 0.695 0.000) 1.391 3.242 ( 4.088 2.360 0.000) 4.720 3.393 ( 1.015 0.586 0.000) 1.173 3.503 ( -0.530 -0.306 0.000) 0.612 3.742 ( -1.972 -1.139 0.000) 2.277 3.821 ( 0.554 0.320 0.000) 0.639 3.951 ( 2.298 1.327 0.000) 2.653 4.363 ( -2.438 -1.408 0.000) 2.815 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.294 ( 3.712 2.143 0.000) 4.286 0.401 ( -2.858 -1.650 0.000) 3.300 0.610 ( 5.174 2.987 0.000) 5.974 0.684 ( 1.704 0.984 0.000) 1.967 0.725 ( -2.070 -1.195 0.000) 2.390 0.813 ( -4.772 -2.755 0.000) 5.511 0.893 ( -0.906 -0.523 0.000) 1.046 0.952 ( -1.029 -0.594 0.000) 1.189 1.066 ( -0.008 -0.005 0.000) 0.009 1.106 ( 2.364 1.365 0.000) 2.730 1.467 ( 4.903 2.831 0.000) 5.662 1.583 ( 8.246 4.761 0.000) 9.522 1.846 ( -6.901 -3.984 0.000) 7.969 1.965 ( -4.876 -2.815 0.000) 5.630 2.068 ( -1.279 -0.739 0.000) 1.477 2.174 ( -0.405 -0.234 0.000) 0.468 2.562 ( -1.864 -1.076 0.000) 2.153 2.712 ( 1.281 0.740 0.000) 1.480 2.750 ( 0.008 0.005 0.000) 0.009 2.929 ( 0.846 0.488 0.000) 0.976 3.300 ( 1.120 0.647 0.000) 1.293 3.415 ( 0.676 0.390 0.000) 0.780 3.490 ( -0.462 -0.267 0.000) 0.534 3.710 ( -0.723 -0.418 0.000) 0.835 3.843 ( 0.867 0.501 0.000) 1.001 3.992 ( 1.028 0.593 0.000) 1.187 4.314 ( -1.378 -0.795 0.000) 1.591 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.195 ( 1.806 3.129 -0.034) 3.613 0.339 ( 4.139 7.169 3.826) 9.119 0.518 ( 3.999 6.927 1.145) 8.081 0.581 ( -1.971 -3.414 1.206) 4.123 0.703 ( 6.092 10.552 -4.765) 13.083 0.864 ( 0.622 1.078 4.984) 5.137 0.886 ( 2.188 3.789 -1.045) 4.499 0.922 ( 0.693 1.200 -3.810) 4.054 0.991 ( 2.995 5.188 1.007) 6.075 1.148 ( -1.483 -2.568 -0.130) 2.968 1.421 ( -5.953 -10.310 -8.762) 14.782 1.522 ( -2.656 -4.601 10.006) 11.328 1.986 ( 0.336 0.582 1.033) 1.233 2.027 ( -0.384 -0.665 2.342) 2.465 2.190 ( -1.437 -2.488 4.147) 5.046 2.228 ( -1.548 -2.682 -10.786) 11.222 2.556 ( 0.547 0.948 -3.861) 4.013 2.682 ( -4.099 -7.100 4.388) 9.299 2.746 ( 1.702 2.949 0.250) 3.414 2.928 ( 2.279 3.947 3.647) 5.837 3.206 ( 2.474 4.284 -0.144) 4.949 3.387 ( 0.558 0.966 0.360) 1.172 3.511 ( -0.035 -0.060 0.370) 0.377 3.718 ( -2.066 -3.578 3.498) 5.414 3.881 ( 1.278 2.213 -0.217) 2.565 3.904 ( 0.643 1.115 -4.420) 4.603 4.380 ( -1.234 -2.137 -1.098) 2.701 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.268 ( 2.601 3.647 0.250) 4.487 0.435 ( -0.822 1.106 0.496) 1.465 0.545 ( 2.881 0.460 2.865) 4.089 0.606 ( 3.518 -1.582 -2.817) 4.776 0.768 ( -2.862 -1.034 0.557) 3.093 0.830 ( -2.524 -4.900 0.463) 5.531 0.942 ( -0.363 5.216 0.309) 5.237 0.997 ( 1.627 0.864 3.119) 3.622 1.065 ( -0.593 -0.737 2.547) 2.716 1.113 ( -1.994 7.454 -4.313) 8.840 1.337 ( 7.462 -3.680 -4.997) 9.705 1.556 ( 3.919 7.717 6.877) 11.055 1.925 ( -6.095 -4.082 -1.437) 7.475 2.000 ( 0.567 -1.468 1.780) 2.376 2.111 ( -5.973 -1.014 1.131) 6.163 2.208 ( -0.666 1.885 -5.741) 6.080 2.524 ( -1.396 -7.663 2.374) 8.143 2.560 ( 2.845 -9.204 -5.028) 10.867 2.800 ( 0.285 3.351 2.061) 3.944 3.012 ( -0.605 8.012 4.394) 9.158 3.272 ( 2.185 0.454 0.676) 2.332 3.410 ( 0.734 1.061 0.661) 1.450 3.506 ( -0.807 0.543 0.386) 1.047 3.663 ( 0.520 -4.584 2.419) 5.209 3.891 ( -1.866 4.053 -2.601) 5.164 3.957 ( 2.946 -0.288 -1.417) 3.282 4.335 ( -1.679 -1.242 -1.813) 2.766 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.336 ( -0.696 1.205 0.629) 1.527 0.388 ( -0.564 0.977 0.330) 1.175 0.613 ( 1.441 -2.496 -4.134) 5.040 0.645 ( 2.272 -3.936 1.620) 4.825 0.704 ( 0.414 -0.717 0.827) 1.170 0.741 ( 1.563 -2.707 1.448) 3.445 0.979 ( -3.308 5.730 5.624) 8.684 0.983 ( -1.407 2.437 -0.838) 2.936 1.062 ( 0.223 -0.386 1.691) 1.749 1.132 ( -2.055 3.559 -3.593) 5.459 1.481 ( 1.527 -2.644 5.995) 6.728 1.615 ( 1.412 -2.446 -10.515) 10.888 1.880 ( -4.177 7.235 8.413) 11.856 1.949 ( -1.177 2.038 -1.557) 2.822 2.033 ( 1.029 -1.782 -0.424) 2.101 2.215 ( -1.990 3.446 -3.107) 5.049 2.463 ( 4.512 -7.815 5.760) 10.706 2.543 ( 6.059 -10.494 -9.747) 15.551 2.819 ( -1.519 2.631 2.630) 4.018 3.048 ( -4.549 7.880 3.866) 9.886 3.292 ( 0.874 -1.514 0.894) 1.963 3.424 ( -0.257 0.445 0.731) 0.894 3.499 ( -0.684 1.185 0.452) 1.441 3.645 ( 2.528 -4.378 2.123) 5.483 3.899 ( -1.911 3.310 -2.854) 4.770 3.982 ( 0.728 -1.261 -0.543) 1.554 4.311 ( -0.221 0.382 -2.301) 2.343 ======================= Grid point 17 (8/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.344 ( 2.050 3.551 1.155) 4.259 0.413 ( -1.374 -2.380 1.409) 3.089 0.579 ( 1.092 1.891 1.799) 2.829 0.580 ( -0.334 -0.579 -5.630) 5.669 0.705 ( -1.971 -3.414 2.406) 4.618 0.712 ( -2.694 -4.667 0.748) 5.440 1.016 ( 0.568 0.983 0.091) 1.139 1.017 ( 0.797 1.381 1.251) 2.026 1.055 ( -0.185 -0.321 3.523) 3.542 1.298 ( 2.280 3.949 1.420) 4.776 1.328 ( 4.381 7.587 0.815) 8.799 1.600 ( -3.825 -6.625 -5.344) 9.332 1.939 ( 4.937 8.551 1.353) 9.966 1.986 ( -0.053 -0.092 0.382) 0.397 2.087 ( -1.668 -2.889 2.292) 4.047 2.267 ( 1.896 3.283 -7.449) 8.358 2.328 ( -5.056 -8.758 9.544) 13.905 2.407 ( -3.360 -5.820 -8.437) 10.787 2.846 ( 0.684 1.184 2.225) 2.611 3.154 ( 3.068 5.313 3.432) 7.030 3.257 ( -1.059 -1.834 1.651) 2.685 3.429 ( 0.364 0.630 1.012) 1.246 3.524 ( 0.703 1.218 0.792) 1.614 3.584 ( -1.693 -2.932 1.667) 3.774 3.947 ( 0.360 0.623 -2.645) 2.741 3.954 ( 0.423 0.732 -0.910) 1.242 4.317 ( -0.252 -0.436 -3.324) 3.362 ======================= Grid point 55 (9/44) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.232 ( 0.000 -0.000 11.321) 11.321 0.232 ( 0.000 0.000 11.321) 11.321 0.348 ( 0.000 0.000 14.271) 14.271 0.590 ( 0.000 0.000 10.360) 10.360 0.702 ( 0.000 0.000 3.020) 3.020 0.755 ( 0.000 -0.000 -4.712) 4.712 0.755 ( 0.000 0.000 -4.712) 4.712 0.954 ( 0.000 -0.000 4.492) 4.492 0.954 ( 0.000 -0.000 4.492) 4.492 1.199 ( 0.000 -0.000 1.351) 1.351 1.676 ( -0.000 0.000 -10.821) 10.821 1.676 ( 0.000 0.000 -10.821) 10.821 1.930 ( 0.000 0.000 2.057) 2.057 1.930 ( 0.000 0.000 2.057) 2.057 2.332 ( 0.000 0.000 2.841) 2.841 2.332 ( -0.000 0.000 2.841) 2.841 2.366 ( 0.000 -0.000 -0.752) 0.752 2.636 ( 0.000 0.000 -14.710) 14.710 2.900 ( 0.000 -0.000 0.978) 0.978 2.900 ( 0.000 0.000 0.978) 0.978 3.127 ( 0.000 0.000 9.584) 9.584 3.370 ( 0.000 0.000 0.151) 0.151 3.519 ( 0.000 -0.000 0.491) 0.491 3.519 ( 0.000 0.000 0.491) 0.491 3.823 ( 0.000 -0.000 -0.388) 0.388 3.823 ( 0.000 0.000 -0.388) 0.388 4.532 ( 0.000 0.000 -0.459) 0.459 ======================= Grid point 56 (10/44) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.249 ( 4.194 4.316 4.613) 7.583 0.287 ( -0.703 8.503 8.327) 11.922 0.399 ( 2.791 0.122 6.745) 7.300 0.594 ( 7.482 -2.264 5.395) 9.498 0.675 ( -2.656 0.119 3.772) 4.615 0.763 ( -0.032 3.474 -3.766) 5.124 0.856 ( 7.578 -0.203 0.468) 7.595 0.945 ( -0.046 0.840 4.877) 4.949 0.994 ( 1.262 2.133 3.603) 4.373 1.191 ( -1.027 -0.458 1.782) 2.108 1.443 ( -7.972 -8.411 -10.430) 15.591 1.783 ( -7.642 -2.608 6.059) 10.095 1.890 ( 3.438 6.439 -8.625) 11.299 1.989 ( 1.319 0.603 0.045) 1.451 2.183 ( -6.399 -3.616 -1.049) 7.425 2.333 ( 1.907 -5.715 2.053) 6.365 2.474 ( 4.003 2.551 -2.120) 5.199 2.626 ( 0.732 2.508 -7.174) 7.635 2.840 ( -4.134 -1.350 3.515) 5.592 2.911 ( -0.172 2.504 2.161) 3.312 3.157 ( 2.897 1.204 3.360) 4.597 3.376 ( 0.377 0.479 0.118) 0.621 3.517 ( -0.525 0.641 0.522) 0.979 3.685 ( 2.816 5.120 -5.753) 8.200 3.837 ( 1.073 -0.722 0.267) 1.321 3.863 ( 5.540 -0.297 -1.316) 5.702 4.427 ( -5.647 -4.254 0.211) 7.073 ======================= Grid point 57 (11/44) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.289 ( 1.172 0.724 6.420) 6.566 0.383 ( 1.783 4.237 1.013) 4.707 0.563 ( 6.271 6.003 -2.133) 8.939 0.628 ( -1.599 1.086 4.854) 5.224 0.691 ( 5.833 -1.583 -2.156) 6.417 0.791 ( -0.712 1.481 -5.357) 5.604 0.925 ( 0.800 -1.077 2.359) 2.714 0.970 ( -1.352 0.524 -0.920) 1.717 1.050 ( 2.036 2.421 2.893) 4.287 1.114 ( -3.972 -0.540 -0.795) 4.087 1.337 ( 4.167 -6.403 0.374) 7.648 1.659 ( -5.756 5.890 11.228) 13.924 1.887 ( -4.364 -5.024 -9.440) 11.550 2.014 ( -0.749 3.488 -0.267) 3.577 2.086 ( -0.617 -2.415 -1.387) 2.852 2.303 ( 0.442 -4.147 4.271) 5.970 2.530 ( 4.002 -5.194 -6.834) 9.470 2.657 ( -3.268 2.907 -1.631) 4.668 2.785 ( 0.472 0.104 2.393) 2.441 2.941 ( -1.534 5.969 3.901) 7.294 3.224 ( 2.422 1.839 -1.761) 3.514 3.393 ( 0.633 1.073 -0.012) 1.246 3.512 ( -0.586 0.275 0.842) 1.062 3.710 ( -2.859 3.975 -2.603) 5.546 3.834 ( 1.505 -3.675 1.042) 4.106 3.952 ( 4.212 -0.528 -0.109) 4.247 4.310 ( -3.031 -3.707 -4.646) 6.672 ======================= Grid point 58 (12/44) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.334 ( 2.421 1.504 3.625) 4.611 0.410 ( -0.602 -0.857 0.249) 1.076 0.614 ( -0.400 1.768 0.197) 1.823 0.653 ( -0.369 -2.276 -2.205) 3.191 0.724 ( 0.908 0.949 -1.177) 1.763 0.779 ( -1.949 0.920 -1.047) 2.396 0.919 ( -2.103 1.768 -1.975) 3.384 0.933 ( 0.980 -0.961 -0.054) 1.374 1.070 ( -1.182 1.724 1.400) 2.516 1.177 ( 4.118 3.403 5.051) 7.352 1.358 ( 4.331 -0.582 -4.179) 6.047 1.590 ( -7.139 -6.088 -5.269) 10.761 1.862 ( 4.742 5.780 5.463) 9.259 2.007 ( -3.676 0.782 1.932) 4.226 2.063 ( -0.841 -0.624 -0.253) 1.077 2.269 ( 0.843 -4.098 8.137) 9.149 2.518 ( 0.565 -3.568 -6.708) 7.619 2.608 ( -0.755 -1.732 -2.409) 3.061 2.820 ( 1.481 0.271 1.158) 1.900 2.967 ( -3.010 6.732 4.152) 8.463 3.266 ( 0.417 1.437 -3.613) 3.911 3.413 ( 0.252 1.060 -0.133) 1.097 3.503 ( -0.656 0.296 1.324) 1.507 3.695 ( -2.882 3.838 -1.545) 5.042 3.832 ( 2.945 -4.576 -0.701) 5.487 3.991 ( 0.913 -0.270 -0.124) 0.960 4.250 ( 0.057 -3.023 -6.109) 6.816 ======================= Grid point 63 (13/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.283 ( 0.186 0.323 6.540) 6.551 0.429 ( 2.196 3.804 4.780) 6.492 0.521 ( 3.022 5.234 -0.570) 6.071 0.597 ( 4.094 7.092 -4.313) 9.255 0.654 ( -0.921 -1.595 5.382) 5.689 0.817 ( -0.132 -0.229 -5.015) 5.022 0.891 ( 2.314 4.008 0.591) 4.666 0.995 ( 2.085 3.612 6.795) 7.973 1.038 ( 1.089 1.887 3.067) 3.762 1.169 ( -1.273 -2.205 2.659) 3.682 1.255 ( -4.442 -7.693 -8.057) 11.993 1.729 ( -0.405 -0.702 8.678) 8.716 1.995 ( 0.067 0.116 0.010) 0.135 1.996 ( -1.151 -1.994 -10.251) 10.507 2.060 ( -1.668 -2.889 0.833) 3.439 2.253 ( -1.482 -2.567 1.905) 3.523 2.465 ( -1.566 -2.713 -4.684) 5.635 2.707 ( 2.297 3.979 -3.890) 6.020 2.781 ( -1.984 -3.436 4.275) 5.832 3.000 ( 2.933 5.081 3.221) 6.693 3.202 ( 1.673 2.897 -0.176) 3.350 3.393 ( 0.707 1.225 0.238) 1.434 3.522 ( -0.030 -0.052 0.718) 0.721 3.778 ( -0.042 -0.072 -0.482) 0.489 3.813 ( -0.042 -0.073 -1.226) 1.229 3.867 ( 1.134 1.965 -1.121) 2.530 4.322 ( -2.897 -5.017 -3.995) 7.037 ======================= Grid point 64 (14/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.314 ( 1.994 2.309 3.561) 4.689 0.444 ( -2.816 2.153 0.790) 3.632 0.571 ( 3.760 -3.817 0.380) 5.372 0.638 ( 0.599 0.302 5.018) 5.062 0.740 ( -1.686 0.928 -3.536) 4.026 0.781 ( 0.291 -1.915 -3.882) 4.338 0.950 ( -0.573 3.547 -1.278) 3.814 1.002 ( -2.753 3.665 -4.671) 6.544 1.083 ( 1.807 0.401 3.087) 3.599 1.136 ( 1.413 -1.215 5.381) 5.694 1.243 ( 5.736 2.895 -2.001) 6.729 1.764 ( -12.444 -2.978 0.511) 12.806 1.811 ( 4.934 3.903 1.698) 6.516 2.021 ( 2.637 -3.216 0.615) 4.204 2.092 ( -2.033 3.868 -0.066) 4.370 2.213 ( 1.865 -4.390 1.463) 4.989 2.399 ( -0.190 -6.352 -5.898) 8.670 2.656 ( -3.440 -4.761 5.888) 8.317 2.815 ( 1.423 4.099 -0.811) 4.414 3.081 ( -0.740 6.696 2.617) 7.228 3.255 ( 1.764 0.963 -2.339) 3.083 3.420 ( 0.611 1.543 0.322) 1.690 3.520 ( -0.473 0.533 0.979) 1.211 3.720 ( -0.598 -5.064 3.519) 6.196 3.815 ( -2.214 3.683 -4.483) 6.209 3.933 ( 4.113 -1.201 -1.364) 4.497 4.241 ( -1.819 -2.820 -7.176) 7.922 ======================= Grid point 65 (15/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.375 ( -1.078 1.867 3.061) 3.744 0.406 ( -0.729 1.263 0.452) 1.527 0.577 ( 1.982 -3.433 1.665) 4.300 0.632 ( 0.417 -0.721 -2.404) 2.544 0.736 ( 1.258 -2.179 1.919) 3.165 0.739 ( 0.853 -1.477 -1.508) 2.276 0.952 ( -1.227 2.125 -2.359) 3.404 1.020 ( -2.852 4.940 -4.392) 7.200 1.101 ( -1.286 2.228 3.278) 4.166 1.142 ( 1.693 -2.933 4.452) 5.594 1.459 ( 0.187 -0.324 -3.423) 3.443 1.487 ( -2.407 4.169 -5.189) 7.078 1.965 ( 0.394 -0.682 3.091) 3.190 2.018 ( -2.286 3.959 4.707) 6.562 2.030 ( 1.402 -2.429 0.384) 2.830 2.236 ( -0.375 0.650 4.696) 4.756 2.352 ( 4.475 -7.750 -8.209) 12.144 2.590 ( 1.983 -3.434 5.993) 7.187 2.850 ( -1.643 2.846 0.371) 3.307 3.108 ( -3.622 6.274 2.223) 7.578 3.275 ( 0.341 -0.590 -2.662) 2.748 3.436 ( -0.572 0.991 0.369) 1.202 3.518 ( -0.663 1.149 1.492) 1.997 3.688 ( 2.801 -4.851 2.148) 5.999 3.815 ( -2.004 3.471 -5.201) 6.566 3.963 ( 1.449 -2.510 -1.247) 3.155 4.209 ( 0.554 -0.959 -7.668) 7.748 ======================= Grid point 72 (16/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.386 ( 2.669 4.623 2.386) 5.848 0.468 ( -0.561 -0.971 3.546) 3.719 0.503 ( -1.101 -1.906 -0.767) 2.331 0.613 ( -1.367 -2.367 1.487) 3.112 0.707 ( -0.550 -0.952 -1.070) 1.535 0.730 ( -1.598 -2.769 0.186) 3.202 0.991 ( 0.169 0.292 -2.149) 2.175 1.013 ( -0.496 -0.859 -1.689) 1.959 1.118 ( 0.202 0.350 1.600) 1.651 1.197 ( 4.156 7.198 -9.433) 12.572 1.383 ( 4.872 8.438 6.672) 11.809 1.599 ( -6.194 -10.729 -0.406) 12.395 1.933 ( 3.455 5.984 0.742) 6.950 1.990 ( 0.016 0.027 -0.022) 0.038 2.078 ( -3.585 -6.209 -3.908) 8.166 2.218 ( 3.293 5.703 1.920) 6.860 2.311 ( -1.697 -2.939 -0.491) 3.429 2.530 ( -3.354 -5.809 9.762) 11.844 2.886 ( 1.202 2.082 1.702) 2.946 3.187 ( 2.118 3.668 0.187) 4.239 3.255 ( -0.548 -0.950 -1.774) 2.086 3.447 ( 0.480 0.832 0.635) 1.152 3.540 ( 0.899 1.557 0.721) 1.937 3.619 ( -2.380 -4.123 1.795) 5.088 3.875 ( 0.969 1.679 -4.252) 4.673 3.915 ( -0.246 -0.426 -2.850) 2.892 4.202 ( -0.577 -1.000 -7.849) 7.934 ======================= Grid point 76 (17/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.279 ( -0.890 1.542 6.692) 6.925 0.303 ( -2.976 5.155 0.221) 5.957 0.503 ( -4.820 8.348 0.866) 9.679 0.603 ( 2.050 -3.551 2.708) 4.914 0.726 ( -2.035 3.524 -2.512) 4.782 0.771 ( -0.814 1.409 -3.809) 4.142 0.927 ( 0.415 -0.719 2.755) 2.877 0.996 ( -0.008 0.014 3.159) 3.159 0.999 ( -2.881 4.990 0.422) 5.778 1.142 ( 3.024 -5.238 -3.433) 6.954 1.407 ( -2.330 4.035 1.652) 4.944 1.590 ( 6.243 -10.813 8.390) 15.043 1.939 ( -1.524 2.639 -4.393) 5.346 1.983 ( 1.113 -1.928 -2.282) 3.188 2.114 ( 1.845 -3.196 -2.917) 4.704 2.345 ( 1.323 -2.291 -0.263) 2.658 2.581 ( -3.699 6.408 -1.878) 7.633 2.631 ( 0.348 -0.603 -0.756) 1.028 2.758 ( 1.666 -2.885 3.190) 4.613 2.892 ( 0.076 -0.131 0.621) 0.639 3.201 ( -1.110 1.923 -0.827) 2.369 3.381 ( -0.325 0.563 -0.175) 0.673 3.509 ( 0.067 -0.117 0.202) 0.243 3.663 ( 1.049 -1.818 -2.000) 2.899 3.875 ( -1.127 1.952 -0.787) 2.387 3.955 ( -1.763 3.053 0.848) 3.626 4.356 ( 1.975 -3.422 -2.951) 4.931 ======================= Grid point 84 (18/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.317 ( -1.588 2.064 4.824) 5.481 0.413 ( -2.821 2.469 -1.760) 4.141 0.548 ( -0.974 -2.535 2.800) 3.901 0.651 ( -3.369 2.189 1.141) 4.177 0.724 ( 2.430 -3.237 -4.048) 5.725 0.773 ( 1.650 -1.243 -3.411) 3.988 0.932 ( 0.579 1.125 -4.104) 4.294 0.968 ( 1.581 1.094 1.991) 2.767 1.036 ( -1.056 -1.351 -0.415) 1.765 1.105 ( -3.318 2.824 -4.529) 6.284 1.397 ( 4.333 -5.057 4.949) 8.297 1.624 ( -8.333 10.230 9.208) 16.090 1.868 ( 7.561 -3.112 -5.426) 9.812 1.978 ( -1.192 -0.681 -0.802) 1.590 2.067 ( 0.843 -2.019 -2.125) 3.050 2.315 ( -0.830 -1.371 0.275) 1.626 2.513 ( 6.649 -5.257 6.493) 10.677 2.682 ( -3.036 0.678 1.309) 3.375 2.764 ( -1.233 -0.345 1.133) 1.710 2.923 ( -1.052 4.124 -3.693) 5.635 3.228 ( -1.461 -0.882 -3.853) 4.214 3.398 ( -0.810 0.588 -0.459) 1.101 3.505 ( 0.419 -0.055 0.270) 0.502 3.625 ( -0.417 -4.026 -1.477) 4.308 3.904 ( 0.538 3.178 -0.746) 3.308 3.986 ( -0.335 -0.241 0.952) 1.037 4.307 ( 1.868 0.597 -4.222) 4.655 ======================= Grid point 90 (19/44) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.360 ( 0.475 0.823 3.119) 3.261 0.417 ( 0.350 0.606 2.410) 2.510 0.572 ( -1.111 -1.924 -5.243) 5.694 0.670 ( -0.175 -0.303 0.542) 0.645 0.702 ( -2.031 -3.518 0.093) 4.063 0.708 ( -1.318 -2.284 -0.539) 2.691 0.916 ( 1.393 2.412 -1.207) 3.035 0.983 ( 1.300 2.251 -0.982) 2.779 1.027 ( -1.077 -1.865 -1.027) 2.386 1.216 ( 1.025 1.776 4.425) 4.877 1.323 ( -1.507 -2.611 -8.338) 8.866 1.721 ( 5.438 9.419 -6.490) 12.665 1.820 ( -1.724 -2.987 8.807) 9.458 1.978 ( 0.016 0.027 1.001) 1.001 2.038 ( -0.611 -1.058 0.127) 1.228 2.359 ( 3.262 5.649 10.537) 12.393 2.368 ( -5.799 -10.045 -3.061) 11.996 2.711 ( -1.198 -2.074 2.276) 3.304 2.770 ( -0.449 -0.778 2.041) 2.230 2.962 ( 3.002 5.199 -4.539) 7.526 3.236 ( -1.543 -2.673 -5.055) 5.923 3.411 ( 0.033 0.057 -0.511) 0.515 3.498 ( 0.200 0.347 0.355) 0.535 3.607 ( -2.299 -3.982 -1.639) 4.882 3.920 ( 1.870 3.238 -0.477) 3.769 3.979 ( -0.758 -1.312 -0.967) 1.798 4.297 ( 1.403 2.431 -3.487) 4.476 ======================= Grid point 92 (20/44) ======================= q-point: (-0.29 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.366 ( -1.563 2.708 3.602) 4.770 0.427 ( 1.001 -1.733 2.237) 3.002 0.551 ( -1.924 3.333 -0.518) 3.884 0.629 ( 1.464 -2.535 -3.859) 4.844 0.680 ( 0.103 -0.178 2.356) 2.365 0.688 ( 3.648 -6.318 -1.260) 7.403 0.963 ( -0.630 1.092 -3.266) 3.501 0.986 ( -0.637 1.103 -1.472) 1.946 1.018 ( 0.700 -1.212 -1.849) 2.319 1.232 ( -4.438 7.686 -5.289) 10.332 1.312 ( 1.373 -2.378 2.103) 3.458 1.727 ( 3.427 -5.935 -0.251) 6.858 1.904 ( -6.760 11.708 2.468) 13.743 1.977 ( -0.086 0.148 -0.430) 0.463 2.035 ( 0.557 -0.965 -2.399) 2.645 2.217 ( 4.458 -7.722 -0.586) 8.935 2.469 ( -0.476 0.824 11.887) 11.925 2.590 ( 2.849 -4.934 9.576) 11.143 2.802 ( -0.741 1.284 -2.200) 2.653 3.050 ( -3.644 6.311 -7.170) 10.223 3.186 ( 1.842 -3.190 -5.748) 6.827 3.412 ( -0.338 0.586 -0.593) 0.899 3.511 ( -0.384 0.666 -0.499) 0.917 3.556 ( 1.438 -2.491 -1.115) 3.084 3.948 ( -0.718 1.244 -1.379) 1.991 3.967 ( 0.599 -1.037 -0.549) 1.317 4.324 ( -0.401 0.695 -2.449) 2.577 ======================= Grid point 110 (21/44) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.404 ( 0.000 -0.000 4.672) 4.672 0.404 ( 0.000 0.000 4.672) 4.672 0.559 ( 0.000 -0.000 8.786) 8.786 0.714 ( 0.000 -0.000 2.286) 2.286 0.714 ( -0.000 0.000 2.286) 2.286 0.759 ( 0.000 0.000 2.396) 2.396 0.797 ( 0.000 -0.000 6.788) 6.788 1.029 ( 0.000 -0.000 3.174) 3.174 1.029 ( 0.000 0.000 3.174) 3.174 1.297 ( 0.000 -0.000 10.539) 10.539 1.445 ( 0.000 -0.000 -12.354) 12.354 1.445 ( 0.000 -0.000 -12.354) 12.354 1.947 ( 0.000 0.000 -0.025) 0.025 1.947 ( 0.000 -0.000 -0.025) 0.025 2.326 ( 0.000 -0.000 -16.960) 16.960 2.353 ( 0.000 0.000 -0.427) 0.427 2.386 ( 0.000 -0.000 2.333) 2.333 2.386 ( 0.000 0.000 2.333) 2.333 2.924 ( 0.000 -0.000 1.307) 1.307 2.924 ( 0.000 0.000 1.307) 1.307 3.282 ( 0.000 0.000 6.121) 6.121 3.373 ( 0.000 0.000 0.069) 0.069 3.531 ( 0.000 0.000 0.730) 0.730 3.531 ( 0.000 0.000 0.730) 0.730 3.813 ( 0.000 0.000 -0.584) 0.584 3.813 ( 0.000 0.000 -0.584) 0.584 4.522 ( 0.000 -0.000 -0.525) 0.525 ======================= Grid point 111 (22/44) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.344 ( -0.763 0.198 4.326) 4.397 0.454 ( -0.882 2.885 5.581) 6.345 0.539 ( -0.721 -3.270 6.786) 7.567 0.622 ( -0.150 -2.577 1.528) 2.999 0.704 ( -2.247 1.412 -1.224) 2.923 0.763 ( -2.159 2.862 4.759) 5.958 0.902 ( 5.760 -1.447 1.147) 6.049 1.036 ( -0.252 2.286 4.500) 5.054 1.053 ( 0.896 1.857 2.259) 3.059 1.185 ( -11.632 -2.383 -7.116) 13.843 1.364 ( 7.317 -3.883 8.163) 11.629 1.651 ( 7.526 1.159 -13.076) 15.132 1.887 ( -3.957 1.713 2.760) 5.120 1.972 ( -0.722 1.309 -2.031) 2.522 2.201 ( -7.462 -3.690 1.800) 8.517 2.321 ( -0.686 1.193 -4.407) 4.617 2.410 ( 1.270 -0.104 -3.748) 3.959 2.487 ( 6.237 -0.271 -4.413) 7.645 2.906 ( -1.502 -1.418 2.860) 3.528 2.958 ( 1.360 3.592 2.236) 4.445 3.225 ( -3.053 -1.385 3.113) 4.575 3.378 ( 0.324 0.490 0.087) 0.594 3.530 ( -0.575 0.913 0.682) 1.276 3.620 ( 3.875 2.800 -1.437) 4.992 3.830 ( 1.800 0.414 -0.767) 2.000 3.850 ( 3.705 0.622 -0.304) 3.769 4.418 ( -7.631 -5.232 -0.745) 9.282 ======================= Grid point 112 (23/44) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.369 ( 0.431 1.118 0.552) 1.319 0.450 ( -1.645 2.006 6.449) 6.952 0.549 ( 4.066 2.184 1.403) 4.824 0.645 ( 1.556 -0.034 -3.632) 3.952 0.691 ( 1.793 -1.211 -2.362) 3.203 0.734 ( -3.656 1.741 4.032) 5.714 0.921 ( -4.381 -1.899 -3.737) 6.063 0.939 ( -4.449 -2.015 -1.364) 5.071 1.089 ( -0.473 1.912 0.595) 2.057 1.109 ( -0.223 7.043 3.128) 7.710 1.451 ( 8.840 -10.618 8.154) 16.043 1.670 ( -4.215 -5.675 -10.327) 12.515 1.862 ( -1.427 6.813 7.882) 10.515 1.992 ( 0.033 4.964 -2.491) 5.554 2.092 ( -2.606 -0.262 1.854) 3.209 2.346 ( 1.086 2.944 0.202) 3.144 2.388 ( 2.579 -8.745 -6.545) 11.223 2.607 ( 4.925 2.665 -3.481) 6.594 2.842 ( -3.222 -2.334 3.844) 5.532 3.020 ( 0.068 5.281 3.327) 6.242 3.177 ( -2.010 0.371 -2.746) 3.423 3.393 ( 0.446 1.103 0.043) 1.191 3.532 ( -0.154 0.842 1.016) 1.328 3.662 ( -1.295 2.633 -2.000) 3.551 3.854 ( 0.266 -0.553 0.804) 1.011 3.942 ( 5.746 -0.957 -0.764) 5.875 4.214 ( -7.128 -6.714 -4.584) 10.812 ======================= Grid point 113 (24/44) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.393 ( 2.388 0.760 0.738) 2.612 0.443 ( -0.803 0.015 4.697) 4.765 0.536 ( -6.436 -0.474 -5.218) 8.299 0.671 ( 0.771 1.483 -3.285) 3.686 0.691 ( 0.900 -1.088 3.026) 3.339 0.779 ( 0.191 3.356 0.284) 3.374 0.853 ( 2.069 1.770 -3.807) 4.680 0.907 ( 0.181 -3.221 -2.621) 4.157 1.095 ( -1.080 2.002 0.651) 2.366 1.191 ( 0.983 8.218 -1.890) 8.490 1.455 ( -0.301 -11.251 -5.245) 12.417 1.461 ( -5.024 -2.336 10.851) 12.184 1.975 ( 4.560 4.334 4.328) 7.636 2.029 ( -1.513 4.059 0.410) 4.351 2.065 ( -2.091 0.794 0.470) 2.285 2.332 ( 2.358 -7.597 -10.467) 13.147 2.439 ( 6.833 -1.216 8.156) 10.710 2.624 ( -5.746 1.441 3.104) 6.688 2.808 ( 1.624 -0.830 -1.421) 2.312 3.057 ( -1.870 5.101 4.083) 6.797 3.157 ( -1.700 1.887 -7.405) 7.829 3.411 ( 0.078 1.144 -0.105) 1.152 3.540 ( -0.290 1.347 2.378) 2.748 3.657 ( -2.290 3.355 -1.975) 4.517 3.827 ( 0.656 -4.710 0.312) 4.766 3.985 ( -0.308 0.064 -0.596) 0.674 4.102 ( 1.514 -5.265 -8.187) 9.851 ======================= Grid point 118 (25/44) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.371 ( 0.312 0.540 1.491) 1.616 0.510 ( 0.704 1.220 2.859) 3.187 0.525 ( 2.768 4.794 2.136) 5.934 0.592 ( -0.109 -0.189 3.887) 3.893 0.670 ( -1.094 -1.895 -4.470) 4.977 0.808 ( -1.030 -1.783 4.095) 4.584 0.875 ( -0.107 -0.185 -2.414) 2.423 1.081 ( 0.336 0.582 0.985) 1.192 1.098 ( -2.999 -5.195 -2.963) 6.691 1.160 ( 4.415 7.648 5.803) 10.567 1.260 ( -2.560 -4.434 5.906) 7.817 1.639 ( -1.154 -1.999 -12.412) 12.624 1.986 ( -0.002 -0.004 -0.993) 0.993 1.993 ( 4.027 6.975 2.213) 8.352 2.119 ( -2.340 -4.053 7.954) 9.229 2.254 ( -2.768 -4.794 -1.862) 5.841 2.398 ( -1.351 -2.339 -1.751) 3.219 2.574 ( 4.869 8.434 -9.043) 13.290 2.861 ( -1.963 -3.399 3.816) 5.474 3.045 ( 2.453 4.249 1.269) 5.067 3.198 ( -0.546 -0.946 -0.439) 1.177 3.396 ( 0.688 1.192 -0.026) 1.377 3.535 ( -0.069 -0.120 0.491) 0.510 3.707 ( 2.252 3.900 -3.286) 5.575 3.842 ( 0.769 1.332 -1.278) 1.999 3.864 ( -0.085 -0.147 2.926) 2.931 4.250 ( -5.763 -9.982 -3.026) 11.917 ======================= Grid point 119 (26/44) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.375 ( 0.915 0.925 2.329) 2.668 0.492 ( -3.333 2.110 4.049) 5.653 0.604 ( 1.644 -1.234 1.732) 2.688 0.645 ( -0.099 -0.129 -4.839) 4.841 0.687 ( 1.520 3.177 -1.027) 3.669 0.745 ( 0.653 -0.731 1.253) 1.591 0.877 ( 1.074 -0.142 -4.604) 4.730 0.947 ( -7.973 1.531 -1.978) 8.356 1.096 ( 2.045 -3.032 -0.719) 3.727 1.216 ( 3.668 -7.177 2.735) 8.511 1.314 ( 0.087 10.070 5.657) 11.551 1.578 ( -2.268 -3.904 -7.365) 8.639 1.960 ( -1.572 2.163 1.669) 3.152 2.060 ( -0.146 -1.280 2.168) 2.522 2.109 ( -2.363 0.591 0.777) 2.556 2.202 ( 5.442 -3.068 1.557) 6.438 2.369 ( 0.597 -1.132 2.407) 2.726 2.731 ( 0.129 6.984 -1.902) 7.239 2.780 ( -0.658 -2.528 0.917) 2.768 3.112 ( 0.557 3.642 0.388) 3.705 3.188 ( -0.518 0.504 -4.266) 4.327 3.422 ( 0.527 1.625 -0.188) 1.719 3.539 ( 0.843 0.036 0.768) 1.141 3.735 ( -2.933 3.431 -3.542) 5.738 3.801 ( -2.885 -5.016 4.721) 7.468 3.903 ( 5.336 -2.882 -1.570) 6.265 4.090 ( -3.287 -3.968 -7.231) 8.879 ======================= Grid point 120 (27/44) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.427 ( -1.086 1.880 2.519) 3.326 0.448 ( -1.034 1.791 4.113) 4.604 0.564 ( -1.576 2.730 -4.104) 5.175 0.653 ( 1.635 -2.832 4.891) 5.883 0.688 ( -0.028 0.049 -3.621) 3.622 0.768 ( 2.124 -3.679 1.178) 4.409 0.891 ( -1.388 2.405 -3.699) 4.625 0.925 ( -2.113 3.660 -5.120) 6.639 1.101 ( 1.889 -3.272 -1.491) 4.061 1.215 ( 4.162 -7.210 2.576) 8.714 1.342 ( -4.131 7.156 -8.184) 11.630 1.533 ( -2.620 4.538 9.081) 10.485 2.010 ( 0.407 -0.704 1.020) 1.305 2.017 ( 3.186 -5.518 -4.739) 7.941 2.053 ( 0.770 -1.334 1.608) 2.227 2.261 ( -1.688 2.923 -0.866) 3.485 2.386 ( 1.921 -3.327 10.231) 10.928 2.687 ( -0.297 0.515 3.773) 3.819 2.828 ( -2.576 4.463 -2.759) 5.845 3.135 ( -1.586 2.746 0.584) 3.224 3.186 ( -0.473 0.820 -6.494) 6.563 3.437 ( -0.717 1.241 -0.271) 1.459 3.559 ( -0.090 0.156 2.525) 2.531 3.690 ( 2.035 -3.525 -3.615) 5.444 3.754 ( -1.092 1.892 1.129) 2.459 3.938 ( 2.852 -4.940 -1.613) 5.928 4.048 ( -0.037 0.063 -7.314) 7.315 ======================= Grid point 127 (28/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.436 ( 3.011 5.215 3.132) 6.787 0.534 ( 0.335 0.580 3.034) 3.107 0.557 ( -1.301 -2.254 4.969) 5.609 0.613 ( -1.827 -3.165 -2.001) 4.166 0.693 ( -0.181 -0.314 0.028) 0.363 0.719 ( -1.082 -1.875 -1.269) 2.510 0.939 ( 0.722 1.251 -3.072) 3.395 0.975 ( -1.017 -1.761 -1.523) 2.541 0.994 ( 1.202 2.082 -7.545) 7.919 1.177 ( 0.222 0.385 1.888) 1.939 1.501 ( -0.874 -1.513 -7.841) 8.033 1.503 ( 2.595 4.495 3.979) 6.540 1.967 ( -0.557 -0.965 -2.279) 2.537 2.007 ( -1.530 -2.651 4.709) 5.616 2.014 ( -1.664 -2.882 -0.806) 3.424 2.309 ( 3.153 5.460 7.154) 9.536 2.349 ( -0.252 -0.436 3.355) 3.393 2.675 ( -2.293 -3.972 4.928) 6.732 2.897 ( 2.932 5.078 -1.396) 6.028 3.165 ( 0.998 1.729 -2.413) 3.131 3.191 ( -0.149 -0.259 -4.602) 4.612 3.451 ( 0.576 0.998 -0.237) 1.176 3.548 ( 0.829 1.436 0.005) 1.658 3.645 ( -3.952 -6.845 0.388) 7.913 3.807 ( 0.997 1.727 -1.962) 2.798 3.858 ( -0.695 -1.203 -2.446) 2.813 4.053 ( -0.327 -0.567 -5.992) 6.028 ======================= Grid point 131 (29/44) ======================= q-point: (-0.14 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.334 ( -0.600 1.039 2.554) 2.822 0.431 ( 0.014 -0.024 7.809) 7.809 0.567 ( -1.388 2.403 5.029) 5.744 0.641 ( 0.758 -1.313 0.283) 1.542 0.648 ( -0.380 0.658 -3.927) 3.999 0.742 ( 0.279 -0.483 1.273) 1.390 0.943 ( 4.921 -8.524 -3.969) 10.612 0.975 ( -0.537 0.931 -2.310) 2.548 1.043 ( 0.381 -0.660 1.635) 1.804 1.058 ( 0.740 -1.282 0.163) 1.489 1.576 ( -6.953 12.043 12.308) 18.571 1.722 ( 4.015 -6.955 1.924) 8.258 1.822 ( -2.621 4.540 -4.264) 6.758 1.906 ( 2.894 -5.012 -6.349) 8.591 2.092 ( 2.796 -4.842 0.586) 5.622 2.285 ( 0.312 -0.541 -3.297) 3.355 2.507 ( -3.393 5.876 -4.525) 8.156 2.588 ( -2.734 4.735 -3.912) 6.722 2.876 ( 1.738 -3.010 6.793) 7.631 2.941 ( 0.293 -0.507 3.584) 3.631 3.174 ( 1.533 -2.655 -1.688) 3.499 3.381 ( -0.228 0.395 0.166) 0.486 3.517 ( 0.148 -0.256 0.587) 0.657 3.639 ( 0.342 -0.593 -0.515) 0.857 3.853 ( -0.822 1.423 -1.308) 2.101 3.951 ( -2.886 4.999 -0.858) 5.836 4.291 ( 4.272 -7.400 -3.343) 9.175 ======================= Grid point 139 (30/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.384 ( -1.896 2.408 -0.272) 3.077 0.439 ( -0.684 0.780 6.553) 6.635 0.580 ( 5.013 -1.783 -1.268) 5.469 0.632 ( -1.350 -0.562 -3.171) 3.492 0.680 ( -4.210 -1.162 2.275) 4.925 0.727 ( 1.124 -0.567 -1.189) 1.732 0.846 ( -0.885 2.332 -4.295) 4.967 0.965 ( 1.901 0.468 -3.285) 3.824 1.031 ( -1.853 -3.729 1.071) 4.299 1.076 ( -3.033 0.657 1.716) 3.546 1.514 ( 9.058 -8.285 4.615) 13.114 1.709 ( 8.523 4.943 -2.737) 10.226 1.850 ( -7.102 1.986 5.738) 9.344 1.950 ( -5.352 0.330 -1.814) 5.660 2.035 ( -0.398 -2.783 -0.834) 2.932 2.307 ( -3.738 -0.804 1.316) 4.044 2.585 ( 4.005 10.435 -6.055) 12.712 2.670 ( 1.170 2.767 3.036) 4.271 2.805 ( -0.011 -2.038 2.910) 3.552 2.944 ( -3.168 -4.460 5.330) 7.638 3.123 ( 0.765 -3.537 -6.690) 7.606 3.395 ( -0.747 0.457 0.140) 0.887 3.516 ( -0.471 -0.832 0.762) 1.222 3.608 ( 0.353 -3.234 -0.090) 3.255 3.879 ( -0.119 1.732 -1.570) 2.341 3.986 ( 1.349 -1.671 -0.717) 2.264 4.193 ( 2.303 1.608 -6.883) 7.434 ======================= Grid point 145 (31/44) ======================= q-point: (-0.43 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.444 ( 1.218 2.110 1.818) 3.040 0.448 ( 0.950 1.646 1.200) 2.248 0.472 ( 0.123 0.212 -0.933) 0.964 0.663 ( -0.445 -0.771 -2.485) 2.639 0.696 ( -2.679 -4.640 -0.800) 5.417 0.707 ( -0.192 -0.332 1.697) 1.739 0.905 ( 1.103 1.911 -0.787) 2.343 0.942 ( 0.799 1.384 -3.004) 3.402 1.029 ( -2.405 -4.166 0.968) 4.907 1.197 ( 0.582 1.008 -4.193) 4.352 1.289 ( -1.128 -1.955 2.500) 3.368 1.646 ( 1.629 2.821 -0.267) 3.268 1.928 ( -0.879 -1.522 1.513) 2.319 1.994 ( -0.743 -1.287 0.857) 1.716 2.044 ( -0.241 -0.418 0.586) 0.759 2.369 ( -1.594 -2.761 2.757) 4.215 2.584 ( 3.188 5.521 11.890) 13.491 2.624 ( 4.605 7.976 -5.786) 10.876 2.835 ( -0.009 -0.015 -2.012) 2.012 2.951 ( -3.207 -5.555 5.672) 8.562 3.092 ( -2.275 -3.940 -9.592) 10.616 3.407 ( 0.044 0.076 0.089) 0.125 3.516 ( -0.618 -1.071 1.481) 1.930 3.584 ( -1.907 -3.303 -0.600) 3.861 3.891 ( 1.450 2.511 -2.189) 3.633 3.946 ( -1.135 -1.966 -2.357) 3.273 4.195 ( 2.249 3.896 -6.345) 7.778 ======================= Grid point 147 (32/44) ======================= q-point: (-0.29 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.453 ( -1.816 3.146 0.657) 3.691 0.473 ( -1.131 1.958 6.669) 7.042 0.553 ( 0.350 -0.606 -2.919) 3.001 0.582 ( 0.344 -0.596 2.546) 2.637 0.675 ( 2.996 -5.189 0.174) 5.994 0.682 ( -0.177 0.307 -1.645) 1.682 0.926 ( -1.531 2.653 -1.038) 3.234 0.964 ( 0.387 -0.671 -3.178) 3.271 0.966 ( 0.957 -1.657 -0.565) 1.995 1.172 ( -5.376 9.312 -0.863) 10.787 1.367 ( 4.032 -6.984 3.412) 8.757 1.589 ( 4.693 -8.129 -9.492) 13.349 1.973 ( -0.789 1.366 0.028) 1.578 1.998 ( -2.625 4.546 3.616) 6.374 2.002 ( -0.106 0.184 -0.942) 0.966 2.322 ( -1.058 1.832 10.458) 10.670 2.696 ( 0.370 -0.641 9.918) 9.945 2.741 ( -0.580 1.005 2.564) 2.814 2.765 ( -0.709 1.227 -0.737) 1.598 2.905 ( -1.357 2.350 -4.191) 4.993 3.034 ( 2.939 -5.091 -9.454) 11.132 3.409 ( -0.382 0.661 0.235) 0.798 3.507 ( -0.111 0.192 0.146) 0.266 3.545 ( 1.485 -2.573 0.040) 2.971 3.908 ( -0.585 1.014 -2.526) 2.784 3.934 ( 1.269 -2.198 -2.608) 3.639 4.236 ( -0.878 1.521 -6.141) 6.388 ======================= Grid point 165 (33/44) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.420 ( 0.000 -0.000 -0.868) 0.868 0.420 ( 0.000 0.000 -0.868) 0.868 0.712 ( 0.000 0.000 6.802) 6.802 0.788 ( 0.000 -0.000 0.629) 0.629 0.818 ( -0.000 0.000 -3.157) 3.157 0.831 ( -0.000 -0.000 6.543) 6.543 0.831 ( 0.000 0.000 6.543) 6.543 1.078 ( 0.000 -0.000 1.999) 1.999 1.078 ( 0.000 0.000 1.999) 1.999 1.223 ( 0.000 -0.000 -9.009) 9.009 1.223 ( 0.000 0.000 -9.009) 9.009 1.599 ( 0.000 -0.000 18.369) 18.369 1.940 ( 0.000 -0.000 -0.397) 0.397 1.940 ( -0.000 0.000 -0.397) 0.397 1.977 ( 0.000 0.000 -18.555) 18.555 2.350 ( 0.000 -0.000 0.002) 0.002 2.417 ( 0.000 -0.000 0.842) 0.842 2.417 ( -0.000 0.000 0.842) 0.842 2.944 ( 0.000 -0.000 0.597) 0.597 2.944 ( 0.000 0.000 0.597) 0.597 3.363 ( 0.000 0.000 2.085) 2.085 3.373 ( 0.000 -0.000 -0.011) 0.011 3.543 ( 0.000 -0.000 0.372) 0.372 3.543 ( 0.000 0.000 0.372) 0.372 3.804 ( 0.000 -0.000 -0.303) 0.303 3.804 ( -0.000 0.000 -0.303) 0.303 4.514 ( 0.000 0.000 -0.214) 0.214 ======================= Grid point 166 (34/44) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.399 ( -0.428 -0.730 2.122) 2.285 0.453 ( 1.271 1.538 -2.994) 3.598 0.656 ( -3.800 -5.007 5.037) 8.055 0.707 ( -4.581 -2.303 0.137) 5.129 0.720 ( -2.470 -1.006 5.672) 6.268 0.823 ( -1.902 0.316 0.591) 2.016 0.883 ( -0.819 -0.722 -3.340) 3.514 1.059 ( -4.473 -1.005 -1.152) 4.727 1.082 ( -0.312 0.637 -0.190) 0.735 1.157 ( -0.586 6.712 8.148) 10.573 1.375 ( 8.103 -3.599 -12.823) 15.590 1.624 ( 5.530 -3.800 13.741) 15.292 1.864 ( -2.868 3.031 -7.913) 8.946 1.935 ( -1.631 2.259 0.269) 2.799 2.143 ( 8.365 4.804 -5.370) 11.040 2.283 ( -7.104 0.221 1.531) 7.270 2.375 ( -1.468 -3.858 -0.723) 4.191 2.439 ( 3.281 -0.763 -1.162) 3.564 2.947 ( 0.270 -0.543 1.244) 1.384 2.987 ( 2.442 2.590 0.652) 3.619 3.268 ( -6.044 -3.162 1.175) 6.921 3.379 ( 0.436 0.376 0.014) 0.576 3.541 ( -0.328 0.407 0.349) 0.629 3.608 ( 2.938 1.604 -0.173) 3.352 3.818 ( 1.626 0.559 -0.394) 1.764 3.845 ( 3.264 1.701 -0.184) 3.685 4.406 ( -8.672 -5.343 -0.365) 10.193 ======================= Grid point 167 (35/44) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.390 ( -0.407 -0.269 2.222) 2.275 0.488 ( 0.563 1.852 -3.690) 4.167 0.583 ( -2.052 -2.198 1.397) 3.316 0.622 ( 0.841 -0.373 2.088) 2.281 0.708 ( 0.211 0.250 3.666) 3.680 0.762 ( -4.498 -1.644 -0.707) 4.841 0.824 ( -3.299 -0.679 -5.278) 6.261 0.946 ( -5.070 -2.032 1.494) 5.662 1.093 ( 0.022 0.862 -0.059) 0.865 1.212 ( -3.582 8.357 7.021) 11.488 1.399 ( 3.970 -10.436 -10.267) 15.169 1.701 ( 7.007 -6.252 10.316) 13.950 1.888 ( -0.828 7.108 -7.591) 10.433 1.961 ( 1.226 4.492 1.670) 4.947 2.151 ( -6.493 1.335 3.117) 7.325 2.269 ( -2.850 -5.112 -3.673) 6.910 2.366 ( 8.312 4.623 0.651) 9.534 2.538 ( 7.334 1.450 -2.763) 7.970 2.924 ( -1.804 -2.550 3.776) 4.900 3.041 ( -0.301 1.749 -1.338) 2.223 3.140 ( -4.858 -1.146 -0.579) 5.025 3.394 ( 0.610 0.712 0.039) 0.938 3.547 ( 0.614 0.849 0.467) 1.147 3.636 ( -0.468 0.726 -0.689) 1.105 3.863 ( 1.425 1.691 0.182) 2.219 3.930 ( 4.700 0.444 -0.346) 4.734 4.148 ( -11.728 -8.104 -1.842) 14.375 ======================= Grid point 168 (36/44) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.369 ( -1.927 0.817 -2.472) 3.239 0.483 ( -1.716 -0.608 1.020) 2.087 0.547 ( -0.025 -0.088 3.038) 3.039 0.612 ( -2.659 -1.627 -1.514) 3.466 0.738 ( 1.333 2.898 1.428) 3.495 0.773 ( 2.734 3.055 -0.765) 4.170 0.784 ( 1.310 -0.397 -2.918) 3.223 0.863 ( -1.477 -3.056 -1.057) 3.555 1.097 ( -0.283 0.748 -0.085) 0.804 1.159 ( -5.925 -0.197 -1.204) 6.049 1.370 ( 0.925 -2.299 -2.015) 3.194 1.713 ( 0.737 -2.202 11.778) 12.005 1.991 ( 5.143 3.851 -4.364) 7.767 2.029 ( 1.194 3.579 0.377) 3.792 2.079 ( -5.305 4.028 1.188) 6.766 2.146 ( -1.020 -10.806 -6.465) 12.633 2.568 ( 6.893 6.499 4.222) 10.372 2.686 ( 6.441 0.399 1.056) 6.539 2.822 ( -4.622 -4.958 5.165) 8.522 2.983 ( -5.030 1.374 -9.417) 10.764 3.117 ( -0.492 1.721 1.490) 2.329 3.410 ( 0.249 0.616 -0.020) 0.664 3.585 ( 1.725 2.107 1.690) 3.205 3.629 ( -0.902 0.980 -0.767) 1.537 3.849 ( -4.538 -3.207 2.080) 5.933 3.936 ( -2.444 -1.706 -5.184) 5.980 3.995 ( 3.213 -1.956 -1.168) 3.938 ======================= Grid point 173 (37/44) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.393 ( 0.235 0.408 2.214) 2.264 0.493 ( 1.178 2.041 -4.488) 5.069 0.589 ( 0.037 0.064 3.684) 3.684 0.623 ( -2.423 -4.196 0.258) 4.852 0.704 ( -0.510 -0.883 6.034) 6.119 0.803 ( -1.191 -2.063 -4.535) 5.122 0.839 ( -1.892 -3.278 -1.474) 4.062 1.050 ( -1.069 -1.852 -0.107) 2.141 1.071 ( -0.949 -1.644 -2.294) 2.977 1.260 ( -3.019 -5.229 -8.762) 10.640 1.343 ( 5.398 9.350 10.996) 15.410 1.541 ( -1.893 -3.280 6.306) 7.355 1.951 ( -0.290 -0.503 -2.689) 2.751 1.970 ( 3.416 5.916 -3.935) 7.884 2.196 ( -4.217 -7.305 -3.531) 9.144 2.294 ( 4.147 7.183 5.863) 10.158 2.393 ( -0.024 -0.042 0.930) 0.931 2.403 ( 2.893 5.010 -5.128) 7.731 2.930 ( -1.084 -1.878 3.121) 3.800 3.048 ( 1.649 2.856 -0.986) 3.442 3.180 ( -2.743 -4.751 -1.412) 5.665 3.393 ( 0.549 0.951 -0.253) 1.126 3.538 ( -0.165 -0.286 -0.163) 0.368 3.660 ( 1.385 2.399 -1.596) 3.197 3.825 ( 0.499 0.865 -0.357) 1.061 3.908 ( 2.017 3.494 1.591) 4.337 4.215 ( -7.344 -12.720 -0.333) 14.691 ======================= Grid point 174 (38/44) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.411 ( 0.239 2.598 1.582) 3.052 0.519 ( -0.690 1.320 -5.287) 5.493 0.567 ( -1.527 0.414 2.551) 3.002 0.659 ( -0.536 2.341 1.601) 2.886 0.697 ( 2.527 -0.343 1.554) 2.987 0.749 ( -1.192 0.960 -0.432) 1.590 0.789 ( 0.447 -2.382 -4.274) 4.913 0.923 ( -7.772 -0.332 -0.879) 7.828 1.072 ( 2.950 -4.525 -1.514) 5.610 1.219 ( 2.493 -4.744 -4.424) 6.949 1.356 ( -9.812 3.796 3.797) 11.185 1.611 ( 11.184 -3.211 7.635) 13.917 1.924 ( -1.513 -0.760 -4.338) 4.657 2.056 ( 0.679 2.492 -1.664) 3.072 2.069 ( -1.970 -5.345 -2.191) 6.103 2.306 ( -7.093 7.544 4.810) 11.418 2.479 ( 8.705 1.413 8.210) 12.049 2.603 ( 7.355 8.574 -8.293) 14.014 2.853 ( -4.022 -4.764 4.802) 7.870 3.068 ( -3.018 1.125 -5.333) 6.231 3.119 ( 0.508 -1.075 -2.412) 2.689 3.414 ( 0.517 1.245 -0.546) 1.455 3.544 ( 1.830 -0.722 -0.257) 1.984 3.674 ( -2.118 1.426 -2.856) 3.831 3.858 ( 2.935 -1.418 -0.777) 3.351 3.918 ( -5.221 -7.225 5.023) 10.231 3.994 ( -1.853 -0.956 -2.009) 2.896 ======================= Grid point 175 (39/44) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.454 ( -3.276 5.673 -3.933) 7.641 0.493 ( -1.202 2.082 3.215) 4.015 0.553 ( -0.514 0.891 3.312) 3.468 0.608 ( -0.537 0.930 -3.844) 3.991 0.738 ( 1.392 -2.410 2.932) 4.043 0.752 ( 2.235 -3.872 -3.850) 5.900 0.844 ( -1.469 2.544 0.258) 2.948 0.846 ( -1.910 3.308 -1.843) 4.242 1.074 ( 2.451 -4.245 -1.202) 5.047 1.206 ( -3.592 6.221 -5.074) 8.795 1.263 ( 3.184 -5.515 2.390) 6.802 1.710 ( 3.974 -6.883 6.756) 10.431 1.904 ( 0.309 -0.535 -5.048) 5.085 2.018 ( 0.675 -1.169 -0.046) 1.351 2.071 ( -0.151 0.261 0.061) 0.307 2.282 ( -5.708 9.887 2.716) 11.735 2.612 ( 3.023 -5.236 12.411) 13.806 2.728 ( -3.609 6.251 -3.202) 7.897 2.752 ( 1.023 -1.771 -0.937) 2.250 3.028 ( -1.609 2.786 -9.404) 9.940 3.126 ( 0.444 -0.769 -1.671) 1.892 3.427 ( -0.562 0.973 -0.663) 1.305 3.592 ( 1.203 -2.084 0.008) 2.406 3.621 ( 1.121 -1.942 -2.720) 3.525 3.795 ( -0.160 0.277 2.420) 2.441 3.881 ( 1.894 -3.280 -2.201) 4.380 4.000 ( -0.632 1.094 1.732) 2.144 ======================= Grid point 182 (40/44) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.494 ( 3.165 5.483 2.289) 6.732 0.552 ( 0.920 1.594 -3.689) 4.123 0.579 ( -0.013 -0.022 1.503) 1.503 0.639 ( -2.121 -3.673 1.263) 4.425 0.685 ( -0.407 -0.706 -1.342) 1.570 0.697 ( -1.598 -2.768 0.213) 3.203 0.882 ( 3.488 6.042 -1.229) 7.084 0.912 ( -0.774 -1.340 -1.766) 2.348 0.962 ( -1.608 -2.785 -0.007) 3.216 1.209 ( 1.141 1.976 0.738) 2.398 1.371 ( -0.955 -1.654 -3.362) 3.866 1.509 ( -3.151 -5.457 -2.694) 6.853 1.960 ( 2.377 4.116 1.028) 4.863 2.008 ( -0.658 -1.139 -0.290) 1.347 2.060 ( -1.121 -1.941 0.611) 2.323 2.442 ( 1.529 2.648 6.713) 7.377 2.489 ( 1.707 2.957 10.388) 10.935 2.735 ( -2.235 -3.872 1.073) 4.598 2.807 ( 3.802 6.585 -6.679) 10.121 3.081 ( -0.460 -0.797 -6.770) 6.833 3.094 ( -0.256 -0.444 -4.871) 4.898 3.439 ( 0.546 0.946 -0.894) 1.412 3.538 ( 0.405 0.702 -0.981) 1.273 3.614 ( -3.552 -6.152 -3.067) 7.738 3.817 ( -0.521 -0.903 2.528) 2.735 3.834 ( -0.386 -0.669 0.148) 0.786 4.013 ( 0.416 0.721 2.006) 2.172 ======================= Grid point 186 (41/44) ======================= q-point: (-0.14 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.400 ( -0.146 0.252 4.266) 4.276 0.463 ( -0.297 0.514 -3.939) 3.983 0.634 ( 1.088 -1.884 -0.545) 2.242 0.635 ( 1.051 -1.821 0.512) 2.164 0.681 ( 0.600 -1.039 5.799) 5.922 0.789 ( 1.153 -1.997 2.861) 3.675 0.831 ( 2.550 -4.417 -5.465) 7.476 0.986 ( 2.381 -4.124 4.279) 6.402 1.058 ( 0.652 -1.129 -0.075) 1.306 1.114 ( -0.115 0.200 4.525) 4.531 1.569 ( -4.229 7.325 -11.529) 14.299 1.724 ( 3.068 -5.314 -8.950) 10.852 1.827 ( -4.957 8.585 9.566) 13.776 1.880 ( 1.466 -2.539 4.538) 5.403 2.129 ( 3.968 -6.872 3.000) 8.483 2.263 ( -3.679 6.372 1.529) 7.515 2.431 ( -1.434 2.483 -2.993) 4.144 2.486 ( -2.151 3.726 -6.438) 7.743 2.960 ( -0.035 0.060 1.020) 1.023 3.008 ( -0.686 1.189 2.965) 3.268 3.155 ( 3.992 -6.914 0.358) 7.992 3.387 ( -0.349 0.604 0.328) 0.770 3.530 ( 0.212 -0.367 0.628) 0.758 3.640 ( -0.339 0.588 0.562) 0.881 3.830 ( -0.548 0.949 -0.878) 1.404 3.932 ( -2.940 5.093 -1.032) 5.970 4.235 ( 6.482 -11.227 -2.155) 13.141 ======================= Grid point 194 (42/44) ======================= q-point: (-0.29 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.406 ( 1.573 2.726 2.343) 3.924 0.483 ( -1.578 0.334 -2.127) 2.669 0.578 ( 3.761 0.408 1.822) 4.199 0.649 ( -1.659 -0.330 3.673) 4.044 0.691 ( 2.309 -2.892 -0.171) 3.704 0.733 ( -1.051 2.280 0.322) 2.531 0.783 ( -1.535 0.496 -1.988) 2.560 0.912 ( 2.725 -0.903 -1.018) 3.046 1.050 ( -2.412 -4.246 0.776) 4.944 1.131 ( -1.588 -0.344 3.692) 4.033 1.474 ( 12.525 -1.458 -6.619) 14.242 1.721 ( -6.572 -11.846 0.050) 13.547 1.853 ( 0.135 6.020 -0.634) 6.054 2.001 ( -4.284 4.136 4.276) 7.331 2.038 ( 0.864 -3.367 0.941) 3.601 2.363 ( 2.964 8.342 1.361) 8.957 2.485 ( -3.638 6.631 -0.291) 7.569 2.625 ( -7.893 3.413 -5.728) 10.332 2.926 ( 4.775 0.414 5.418) 7.234 2.980 ( 4.720 -5.346 -4.507) 8.437 3.056 ( -2.501 -4.263 4.038) 6.382 3.402 ( -0.611 0.729 0.568) 1.108 3.532 ( -1.537 -1.158 0.844) 2.101 3.625 ( 1.131 -1.638 1.845) 2.714 3.854 ( -1.051 -0.186 -0.721) 1.289 3.969 ( 4.054 -4.769 -0.780) 6.308 4.056 ( 1.810 1.702 -6.751) 7.194 ======================= Grid point 200 (43/44) ======================= q-point: (-0.43 0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.404 ( 3.217 5.572 0.118) 6.435 0.489 ( 0.782 1.354 2.871) 3.269 0.569 ( 0.980 1.697 3.692) 4.180 0.602 ( 0.474 0.822 -2.899) 3.050 0.683 ( -2.674 -4.632 0.723) 5.397 0.743 ( -0.723 -1.252 1.386) 2.003 0.870 ( 1.906 3.301 -2.609) 4.619 0.881 ( 0.654 1.132 -2.872) 3.156 1.052 ( -2.538 -4.395 1.193) 5.214 1.157 ( 2.377 4.118 0.068) 4.755 1.300 ( -2.110 -3.655 -1.076) 4.355 1.706 ( -6.141 -10.636 4.935) 13.236 1.902 ( 1.824 3.159 -3.073) 4.769 2.010 ( -0.854 -1.478 0.677) 1.837 2.060 ( 0.072 0.124 0.923) 0.934 2.366 ( 7.265 12.583 -4.630) 15.250 2.607 ( 0.665 1.152 5.304) 5.468 2.785 ( -0.289 -0.500 -2.292) 2.364 2.793 ( 1.029 1.783 5.378) 5.759 2.890 ( -1.337 -2.316 -6.615) 7.135 3.064 ( -2.355 -4.080 4.747) 6.688 3.414 ( 0.262 0.454 0.587) 0.788 3.557 ( -1.534 -2.657 2.628) 4.040 3.586 ( -1.480 -2.564 0.864) 3.084 3.844 ( 0.751 1.301 -2.529) 2.942 3.894 ( -1.091 -1.889 -2.533) 3.343 4.074 ( 1.772 3.070 -5.452) 6.503 ======================= Grid point 202 (44/44) ======================= q-point: (-0.29 0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.10e-05 6.10e-05 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| 0.485 ( -2.112 3.659 2.767) 5.050 0.521 ( -1.374 2.379 -0.805) 2.863 0.592 ( -0.501 0.867 4.526) 4.636 0.599 ( 0.777 -1.346 -0.505) 1.634 0.667 ( 1.129 -1.955 0.857) 2.414 0.693 ( 1.717 -2.973 0.908) 3.551 0.896 ( -1.857 3.217 -1.723) 4.094 0.914 ( -1.756 3.042 -1.831) 3.961 0.963 ( 1.898 -3.288 0.056) 3.797 1.186 ( -4.033 6.985 1.846) 8.274 1.420 ( 4.420 -7.655 -6.976) 11.261 1.439 ( 5.270 -9.128 3.855) 11.223 1.973 ( -2.478 4.292 -0.182) 4.959 1.999 ( 0.366 -0.634 0.458) 0.864 2.046 ( 0.008 -0.014 1.695) 1.695 2.549 ( -4.060 7.033 10.342) 13.149 2.613 ( -3.556 6.159 -10.059) 12.319 2.696 ( -2.398 4.153 -3.740) 6.082 2.833 ( 4.976 -8.618 -6.141) 11.693 2.928 ( 0.546 -0.946 7.728) 7.805 2.979 ( 1.431 -2.479 6.638) 7.229 3.420 ( -0.456 0.789 0.873) 1.262 3.518 ( -0.080 0.139 0.889) 0.904 3.562 ( 2.064 -3.575 1.822) 4.512 3.859 ( -0.193 0.334 -2.154) 2.188 3.876 ( 1.472 -2.549 -3.144) 4.307 4.106 ( -0.897 1.553 -6.562) 6.803 =================== 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 2.062 2.062 2.667 -0.000 -0.000 -0.000 3/9261 20.0 1.104 1.104 1.377 -0.000 -0.000 -0.000 3/9261 30.0 0.895 0.895 1.123 -0.000 -0.000 -0.000 3/9261 40.0 0.777 0.777 0.979 -0.000 -0.000 -0.000 3/9261 50.0 0.684 0.684 0.864 -0.000 -0.000 -0.000 3/9261 60.0 0.608 0.608 0.768 -0.000 -0.000 -0.000 3/9261 70.0 0.545 0.545 0.688 -0.000 -0.000 -0.000 3/9261 80.0 0.492 0.492 0.621 -0.000 -0.000 -0.000 3/9261 90.0 0.448 0.448 0.565 -0.000 -0.000 -0.000 3/9261 100.0 0.410 0.410 0.517 -0.000 -0.000 -0.000 3/9261 110.0 0.378 0.378 0.476 -0.000 -0.000 -0.000 3/9261 120.0 0.350 0.350 0.441 -0.000 -0.000 -0.000 3/9261 130.0 0.326 0.326 0.410 -0.000 -0.000 -0.000 3/9261 140.0 0.305 0.305 0.383 -0.000 -0.000 -0.000 3/9261 150.0 0.286 0.286 0.360 -0.000 -0.000 -0.000 3/9261 160.0 0.269 0.269 0.339 -0.000 -0.000 -0.000 3/9261 170.0 0.254 0.254 0.320 -0.000 -0.000 -0.000 3/9261 180.0 0.241 0.241 0.303 -0.000 -0.000 -0.000 3/9261 190.0 0.229 0.229 0.288 -0.000 -0.000 -0.000 3/9261 200.0 0.218 0.218 0.274 -0.000 -0.000 -0.000 3/9261 210.0 0.208 0.208 0.262 -0.000 -0.000 -0.000 3/9261 220.0 0.199 0.199 0.250 -0.000 -0.000 -0.000 3/9261 230.0 0.191 0.191 0.240 -0.000 -0.000 -0.000 3/9261 240.0 0.183 0.183 0.230 -0.000 -0.000 -0.000 3/9261 250.0 0.176 0.176 0.221 -0.000 -0.000 -0.000 3/9261 260.0 0.169 0.169 0.213 -0.000 -0.000 -0.000 3/9261 270.0 0.163 0.163 0.205 -0.000 -0.000 -0.000 3/9261 280.0 0.157 0.157 0.198 -0.000 -0.000 -0.000 3/9261 290.0 0.152 0.152 0.191 -0.000 -0.000 -0.000 3/9261 300.0 0.147 0.147 0.185 -0.000 -0.000 -0.000 3/9261 310.0 0.143 0.143 0.179 -0.000 -0.000 -0.000 3/9261 320.0 0.138 0.138 0.174 -0.000 -0.000 -0.000 3/9261 330.0 0.134 0.134 0.168 -0.000 -0.000 -0.000 3/9261 340.0 0.130 0.130 0.164 -0.000 -0.000 -0.000 3/9261 350.0 0.127 0.127 0.159 -0.000 -0.000 -0.000 3/9261 360.0 0.123 0.123 0.155 -0.000 -0.000 -0.000 3/9261 370.0 0.120 0.120 0.150 -0.000 -0.000 -0.000 3/9261 380.0 0.117 0.117 0.147 -0.000 -0.000 -0.000 3/9261 390.0 0.114 0.114 0.143 -0.000 -0.000 -0.000 3/9261 400.0 0.111 0.111 0.139 -0.000 -0.000 -0.000 3/9261 410.0 0.108 0.108 0.136 -0.000 -0.000 -0.000 3/9261 420.0 0.106 0.106 0.133 -0.000 -0.000 -0.000 3/9261 430.0 0.103 0.103 0.130 -0.000 -0.000 -0.000 3/9261 440.0 0.101 0.101 0.127 -0.000 -0.000 -0.000 3/9261 450.0 0.099 0.099 0.124 -0.000 -0.000 -0.000 3/9261 460.0 0.097 0.097 0.121 -0.000 -0.000 -0.000 3/9261 470.0 0.095 0.095 0.119 -0.000 -0.000 -0.000 3/9261 480.0 0.093 0.093 0.116 -0.000 -0.000 -0.000 3/9261 490.0 0.091 0.091 0.114 -0.000 -0.000 -0.000 3/9261 500.0 0.089 0.089 0.112 -0.000 -0.000 -0.000 3/9261 510.0 0.087 0.087 0.110 -0.000 -0.000 -0.000 3/9261 520.0 0.086 0.086 0.107 -0.000 -0.000 -0.000 3/9261 530.0 0.084 0.084 0.105 -0.000 -0.000 -0.000 3/9261 540.0 0.082 0.082 0.103 -0.000 -0.000 -0.000 3/9261 550.0 0.081 0.081 0.102 -0.000 -0.000 -0.000 3/9261 560.0 0.079 0.079 0.100 -0.000 -0.000 -0.000 3/9261 570.0 0.078 0.078 0.098 -0.000 -0.000 -0.000 3/9261 580.0 0.077 0.077 0.096 -0.000 -0.000 -0.000 3/9261 590.0 0.075 0.075 0.095 -0.000 -0.000 -0.000 3/9261 600.0 0.074 0.074 0.093 -0.000 -0.000 -0.000 3/9261 610.0 0.073 0.073 0.092 -0.000 -0.000 -0.000 3/9261 620.0 0.072 0.072 0.090 -0.000 -0.000 -0.000 3/9261 630.0 0.071 0.071 0.089 -0.000 -0.000 -0.000 3/9261 640.0 0.070 0.070 0.087 -0.000 -0.000 -0.000 3/9261 650.0 0.069 0.069 0.086 -0.000 -0.000 -0.000 3/9261 660.0 0.067 0.067 0.085 -0.000 -0.000 -0.000 3/9261 670.0 0.066 0.066 0.083 -0.000 -0.000 -0.000 3/9261 680.0 0.066 0.066 0.082 -0.000 -0.000 -0.000 3/9261 690.0 0.065 0.065 0.081 -0.000 -0.000 -0.000 3/9261 700.0 0.064 0.064 0.080 -0.000 -0.000 -0.000 3/9261 710.0 0.063 0.063 0.079 -0.000 -0.000 -0.000 3/9261 720.0 0.062 0.062 0.078 -0.000 -0.000 -0.000 3/9261 730.0 0.061 0.061 0.077 -0.000 -0.000 -0.000 3/9261 740.0 0.060 0.060 0.076 -0.000 -0.000 -0.000 3/9261 750.0 0.059 0.059 0.075 -0.000 -0.000 -0.000 3/9261 760.0 0.059 0.059 0.074 -0.000 -0.000 -0.000 3/9261 770.0 0.058 0.058 0.073 -0.000 -0.000 -0.000 3/9261 780.0 0.057 0.057 0.072 -0.000 -0.000 -0.000 3/9261 790.0 0.056 0.056 0.071 -0.000 -0.000 -0.000 3/9261 800.0 0.056 0.056 0.070 -0.000 -0.000 -0.000 3/9261 810.0 0.055 0.055 0.069 -0.000 -0.000 -0.000 3/9261 820.0 0.054 0.054 0.068 -0.000 -0.000 -0.000 3/9261 830.0 0.054 0.054 0.067 -0.000 -0.000 -0.000 3/9261 840.0 0.053 0.053 0.067 -0.000 -0.000 -0.000 3/9261 850.0 0.052 0.052 0.066 -0.000 -0.000 -0.000 3/9261 860.0 0.052 0.052 0.065 -0.000 -0.000 -0.000 3/9261 870.0 0.051 0.051 0.064 -0.000 -0.000 -0.000 3/9261 880.0 0.051 0.051 0.064 -0.000 -0.000 -0.000 3/9261 890.0 0.050 0.050 0.063 -0.000 -0.000 -0.000 3/9261 900.0 0.050 0.050 0.062 -0.000 -0.000 -0.000 3/9261 910.0 0.049 0.049 0.062 -0.000 -0.000 -0.000 3/9261 920.0 0.048 0.048 0.061 -0.000 -0.000 -0.000 3/9261 930.0 0.048 0.048 0.060 -0.000 -0.000 -0.000 3/9261 940.0 0.047 0.047 0.060 -0.000 -0.000 -0.000 3/9261 950.0 0.047 0.047 0.059 -0.000 -0.000 -0.000 3/9261 960.0 0.046 0.046 0.058 -0.000 -0.000 -0.000 3/9261 970.0 0.046 0.046 0.058 -0.000 -0.000 -0.000 3/9261 980.0 0.046 0.046 0.057 -0.000 -0.000 -0.000 3/9261 990.0 0.045 0.045 0.057 -0.000 -0.000 -0.000 3/9261 1000.0 0.045 0.045 0.056 -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 23:22:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|