----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:14:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.345443841663375 0.000000000000000 0.000000000000000 b -2.172721920831687 3.763264757599126 0.000000000000000 c 0.000000000000000 0.000000000000000 7.910651660000000 Atomic positions (fractional): *1 Li 0.33333333333333 0.66666666666667 0.25000000000000 6.941 2 Li 0.66666666666667 0.33333333333333 0.75000000000000 6.941 *3 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 4 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 *5 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.345443841663375 0.000000000000000 0.000000000000000 b -2.172721920831687 3.763264757599126 0.000000000000000 c 0.000000000000000 0.000000000000000 7.910651660000000 Atomic positions (fractional): *1 Li 0.33333333333333 0.66666666666667 0.25000000000000 6.941 > 1 2 Li 0.66666666666667 0.33333333333333 0.75000000000000 6.941 > 2 *3 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 > 3 4 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 > 4 *5 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 5 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.036331524990125 0.000000000000000 0.000000000000000 b -6.518165762495061 11.289794272797378 0.000000000000000 c 0.000000000000000 0.000000000000000 15.821303320000000 Atomic positions (fractional): *1 Li 0.11111111111111 0.22222222222222 0.12500000000000 6.941 > 1 2 Li 0.44444444444444 0.22222222222222 0.12500000000000 6.941 > 1 3 Li 0.77777777777778 0.22222222222222 0.12500000000000 6.941 > 1 4 Li 0.11111111111111 0.55555555555556 0.12500000000000 6.941 > 1 5 Li 0.44444444444444 0.55555555555556 0.12500000000000 6.941 > 1 6 Li 0.77777777777778 0.55555555555556 0.12500000000000 6.941 > 1 7 Li 0.11111111111111 0.88888888888889 0.12500000000000 6.941 > 1 8 Li 0.44444444444444 0.88888888888889 0.12500000000000 6.941 > 1 9 Li 0.77777777777778 0.88888888888889 0.12500000000000 6.941 > 1 10 Li 0.11111111111111 0.22222222222222 0.62500000000000 6.941 > 1 11 Li 0.44444444444444 0.22222222222222 0.62500000000000 6.941 > 1 12 Li 0.77777777777778 0.22222222222222 0.62500000000000 6.941 > 1 13 Li 0.11111111111111 0.55555555555556 0.62500000000000 6.941 > 1 14 Li 0.44444444444444 0.55555555555556 0.62500000000000 6.941 > 1 15 Li 0.77777777777778 0.55555555555556 0.62500000000000 6.941 > 1 16 Li 0.11111111111111 0.88888888888889 0.62500000000000 6.941 > 1 17 Li 0.44444444444444 0.88888888888889 0.62500000000000 6.941 > 1 18 Li 0.77777777777778 0.88888888888889 0.62500000000000 6.941 > 1 19 Li 0.22222222222222 0.11111111111111 0.37500000000000 6.941 > 2 20 Li 0.55555555555556 0.11111111111111 0.37500000000000 6.941 > 2 21 Li 0.88888888888889 0.11111111111111 0.37500000000000 6.941 > 2 22 Li 0.22222222222222 0.44444444444444 0.37500000000000 6.941 > 2 23 Li 0.55555555555556 0.44444444444444 0.37500000000000 6.941 > 2 24 Li 0.88888888888889 0.44444444444444 0.37500000000000 6.941 > 2 25 Li 0.22222222222222 0.77777777777778 0.37500000000000 6.941 > 2 26 Li 0.55555555555556 0.77777777777778 0.37500000000000 6.941 > 2 27 Li 0.88888888888889 0.77777777777778 0.37500000000000 6.941 > 2 28 Li 0.22222222222222 0.11111111111111 0.87500000000000 6.941 > 2 29 Li 0.55555555555556 0.11111111111111 0.87500000000000 6.941 > 2 30 Li 0.88888888888889 0.11111111111111 0.87500000000000 6.941 > 2 31 Li 0.22222222222222 0.44444444444444 0.87500000000000 6.941 > 2 32 Li 0.55555555555556 0.44444444444444 0.87500000000000 6.941 > 2 33 Li 0.88888888888889 0.44444444444444 0.87500000000000 6.941 > 2 34 Li 0.22222222222222 0.77777777777778 0.87500000000000 6.941 > 2 35 Li 0.55555555555556 0.77777777777778 0.87500000000000 6.941 > 2 36 Li 0.88888888888889 0.77777777777778 0.87500000000000 6.941 > 2 *37 P 0.11111111111111 0.22222222222222 0.37500000000000 30.974 > 3 38 P 0.44444444444444 0.22222222222222 0.37500000000000 30.974 > 3 39 P 0.77777777777778 0.22222222222222 0.37500000000000 30.974 > 3 40 P 0.11111111111111 0.55555555555556 0.37500000000000 30.974 > 3 41 P 0.44444444444444 0.55555555555556 0.37500000000000 30.974 > 3 42 P 0.77777777777778 0.55555555555556 0.37500000000000 30.974 > 3 43 P 0.11111111111111 0.88888888888889 0.37500000000000 30.974 > 3 44 P 0.44444444444444 0.88888888888889 0.37500000000000 30.974 > 3 45 P 0.77777777777778 0.88888888888889 0.37500000000000 30.974 > 3 46 P 0.11111111111111 0.22222222222222 0.87500000000000 30.974 > 3 47 P 0.44444444444444 0.22222222222222 0.87500000000000 30.974 > 3 48 P 0.77777777777778 0.22222222222222 0.87500000000000 30.974 > 3 49 P 0.11111111111111 0.55555555555556 0.87500000000000 30.974 > 3 50 P 0.44444444444444 0.55555555555556 0.87500000000000 30.974 > 3 51 P 0.77777777777778 0.55555555555556 0.87500000000000 30.974 > 3 52 P 0.11111111111111 0.88888888888889 0.87500000000000 30.974 > 3 53 P 0.44444444444444 0.88888888888889 0.87500000000000 30.974 > 3 54 P 0.77777777777778 0.88888888888889 0.87500000000000 30.974 > 3 55 P 0.22222222222222 0.11111111111111 0.12500000000000 30.974 > 4 56 P 0.55555555555556 0.11111111111111 0.12500000000000 30.974 > 4 57 P 0.88888888888889 0.11111111111111 0.12500000000000 30.974 > 4 58 P 0.22222222222222 0.44444444444444 0.12500000000000 30.974 > 4 59 P 0.55555555555556 0.44444444444444 0.12500000000000 30.974 > 4 60 P 0.88888888888889 0.44444444444444 0.12500000000000 30.974 > 4 61 P 0.22222222222222 0.77777777777778 0.12500000000000 30.974 > 4 62 P 0.55555555555556 0.77777777777778 0.12500000000000 30.974 > 4 63 P 0.88888888888889 0.77777777777778 0.12500000000000 30.974 > 4 64 P 0.22222222222222 0.11111111111111 0.62500000000000 30.974 > 4 65 P 0.55555555555556 0.11111111111111 0.62500000000000 30.974 > 4 66 P 0.88888888888889 0.11111111111111 0.62500000000000 30.974 > 4 67 P 0.22222222222222 0.44444444444444 0.62500000000000 30.974 > 4 68 P 0.55555555555556 0.44444444444444 0.62500000000000 30.974 > 4 69 P 0.88888888888889 0.44444444444444 0.62500000000000 30.974 > 4 70 P 0.22222222222222 0.77777777777778 0.62500000000000 30.974 > 4 71 P 0.55555555555556 0.77777777777778 0.62500000000000 30.974 > 4 72 P 0.88888888888889 0.77777777777778 0.62500000000000 30.974 > 4 *73 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 5 74 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 5 75 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 5 76 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 5 77 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 5 78 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 5 79 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 5 80 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 5 81 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 5 82 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 5 83 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 5 84 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 5 85 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 5 86 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 5 87 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 5 88 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 5 89 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 5 90 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 5 91 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 6 92 Sr 0.33333333333333 0.00000000000000 0.25000000000000 87.620 > 6 93 Sr 0.66666666666667 0.00000000000000 0.25000000000000 87.620 > 6 94 Sr 0.00000000000000 0.33333333333333 0.25000000000000 87.620 > 6 95 Sr 0.33333333333333 0.33333333333333 0.25000000000000 87.620 > 6 96 Sr 0.66666666666667 0.33333333333333 0.25000000000000 87.620 > 6 97 Sr 0.00000000000000 0.66666666666667 0.25000000000000 87.620 > 6 98 Sr 0.33333333333333 0.66666666666667 0.25000000000000 87.620 > 6 99 Sr 0.66666666666667 0.66666666666667 0.25000000000000 87.620 > 6 100 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 6 101 Sr 0.33333333333333 0.00000000000000 0.75000000000000 87.620 > 6 102 Sr 0.66666666666667 0.00000000000000 0.75000000000000 87.620 > 6 103 Sr 0.00000000000000 0.33333333333333 0.75000000000000 87.620 > 6 104 Sr 0.33333333333333 0.33333333333333 0.75000000000000 87.620 > 6 105 Sr 0.66666666666667 0.33333333333333 0.75000000000000 87.620 > 6 106 Sr 0.00000000000000 0.66666666666667 0.75000000000000 87.620 > 6 107 Sr 0.33333333333333 0.66666666666667 0.75000000000000 87.620 > 6 108 Sr 0.66666666666667 0.66666666666667 0.75000000000000 87.620 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3378743 -0.0000000 0.0000000 0.0000000 8.3378743 0.0000000 0.0000000 0.0000000 10.2887170 -------------------------- Born effective charges -------------------------- 1 Li 0.8980099 -0.0000000 0.0000000 -0.0000000 0.8980099 0.0000000 0.0000000 0.0000000 0.9630505 2 Li 0.8980099 -0.0000000 0.0000000 -0.0000000 0.8980099 0.0000000 0.0000000 0.0000000 0.9630505 3 P -3.3030921 0.0000000 0.0000000 0.0000000 -3.3030921 0.0000000 0.0000000 0.0000000 -3.6675011 4 P -3.3030921 0.0000000 0.0000000 0.0000000 -3.3030921 0.0000000 0.0000000 0.0000000 -3.6675011 5 Sr 2.4050822 -0.0000000 0.0000000 -0.0000000 2.4050822 0.0000000 0.0000000 0.0000000 2.7044506 6 Sr 2.4050822 -0.0000000 0.0000000 -0.0000000 2.4050822 0.0000000 0.0000000 0.0000000 2.7044506 ---------------------------------------------------------------------------- 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: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 175 Number of blocks in projector: 193 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (175, 169), data: False |-- (38, 38), data: True |-- (49, 46), data: True |-- (88, 85), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.142 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.157 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 175 Number of blocks in projector: 193 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (175, 169), data: False |-- (38, 38), data: True |-- (49, 46), data: True |-- (88, 85), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:14:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:14:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.345443841663375 0.000000000000000 0.000000000000000 b -2.172721920831687 3.763264757599126 0.000000000000000 c 0.000000000000000 0.000000000000000 7.910651660000000 Atomic positions (fractional): 1 Li 0.33333333333333 0.66666666666667 0.25000000000000 6.941 2 Li 0.66666666666667 0.33333333333333 0.75000000000000 6.941 3 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 4 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 5 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.036331524990125 0.000000000000000 0.000000000000000 b -6.518165762495061 11.289794272797378 0.000000000000000 c 0.000000000000000 0.000000000000000 15.821303320000000 Atomic positions (fractional): 1 Li 0.11111111111111 0.22222222222222 0.12500000000000 6.941 > 1 2 Li 0.44444444444444 0.22222222222222 0.12500000000000 6.941 > 1 3 Li 0.77777777777778 0.22222222222222 0.12500000000000 6.941 > 1 4 Li 0.11111111111111 0.55555555555556 0.12500000000000 6.941 > 1 5 Li 0.44444444444444 0.55555555555556 0.12500000000000 6.941 > 1 6 Li 0.77777777777778 0.55555555555556 0.12500000000000 6.941 > 1 7 Li 0.11111111111111 0.88888888888889 0.12500000000000 6.941 > 1 8 Li 0.44444444444444 0.88888888888889 0.12500000000000 6.941 > 1 9 Li 0.77777777777778 0.88888888888889 0.12500000000000 6.941 > 1 10 Li 0.11111111111111 0.22222222222222 0.62500000000000 6.941 > 1 11 Li 0.44444444444444 0.22222222222222 0.62500000000000 6.941 > 1 12 Li 0.77777777777778 0.22222222222222 0.62500000000000 6.941 > 1 13 Li 0.11111111111111 0.55555555555556 0.62500000000000 6.941 > 1 14 Li 0.44444444444444 0.55555555555556 0.62500000000000 6.941 > 1 15 Li 0.77777777777778 0.55555555555556 0.62500000000000 6.941 > 1 16 Li 0.11111111111111 0.88888888888889 0.62500000000000 6.941 > 1 17 Li 0.44444444444444 0.88888888888889 0.62500000000000 6.941 > 1 18 Li 0.77777777777778 0.88888888888889 0.62500000000000 6.941 > 1 19 Li 0.22222222222222 0.11111111111111 0.37500000000000 6.941 > 19 20 Li 0.55555555555556 0.11111111111111 0.37500000000000 6.941 > 19 21 Li 0.88888888888889 0.11111111111111 0.37500000000000 6.941 > 19 22 Li 0.22222222222222 0.44444444444444 0.37500000000000 6.941 > 19 23 Li 0.55555555555556 0.44444444444444 0.37500000000000 6.941 > 19 24 Li 0.88888888888889 0.44444444444444 0.37500000000000 6.941 > 19 25 Li 0.22222222222222 0.77777777777778 0.37500000000000 6.941 > 19 26 Li 0.55555555555556 0.77777777777778 0.37500000000000 6.941 > 19 27 Li 0.88888888888889 0.77777777777778 0.37500000000000 6.941 > 19 28 Li 0.22222222222222 0.11111111111111 0.87500000000000 6.941 > 19 29 Li 0.55555555555556 0.11111111111111 0.87500000000000 6.941 > 19 30 Li 0.88888888888889 0.11111111111111 0.87500000000000 6.941 > 19 31 Li 0.22222222222222 0.44444444444444 0.87500000000000 6.941 > 19 32 Li 0.55555555555556 0.44444444444444 0.87500000000000 6.941 > 19 33 Li 0.88888888888889 0.44444444444444 0.87500000000000 6.941 > 19 34 Li 0.22222222222222 0.77777777777778 0.87500000000000 6.941 > 19 35 Li 0.55555555555556 0.77777777777778 0.87500000000000 6.941 > 19 36 Li 0.88888888888889 0.77777777777778 0.87500000000000 6.941 > 19 37 P 0.11111111111111 0.22222222222222 0.37500000000000 30.974 > 37 38 P 0.44444444444444 0.22222222222222 0.37500000000000 30.974 > 37 39 P 0.77777777777778 0.22222222222222 0.37500000000000 30.974 > 37 40 P 0.11111111111111 0.55555555555556 0.37500000000000 30.974 > 37 41 P 0.44444444444444 0.55555555555556 0.37500000000000 30.974 > 37 42 P 0.77777777777778 0.55555555555556 0.37500000000000 30.974 > 37 43 P 0.11111111111111 0.88888888888889 0.37500000000000 30.974 > 37 44 P 0.44444444444444 0.88888888888889 0.37500000000000 30.974 > 37 45 P 0.77777777777778 0.88888888888889 0.37500000000000 30.974 > 37 46 P 0.11111111111111 0.22222222222222 0.87500000000000 30.974 > 37 47 P 0.44444444444444 0.22222222222222 0.87500000000000 30.974 > 37 48 P 0.77777777777778 0.22222222222222 0.87500000000000 30.974 > 37 49 P 0.11111111111111 0.55555555555556 0.87500000000000 30.974 > 37 50 P 0.44444444444444 0.55555555555556 0.87500000000000 30.974 > 37 51 P 0.77777777777778 0.55555555555556 0.87500000000000 30.974 > 37 52 P 0.11111111111111 0.88888888888889 0.87500000000000 30.974 > 37 53 P 0.44444444444444 0.88888888888889 0.87500000000000 30.974 > 37 54 P 0.77777777777778 0.88888888888889 0.87500000000000 30.974 > 37 55 P 0.22222222222222 0.11111111111111 0.12500000000000 30.974 > 55 56 P 0.55555555555556 0.11111111111111 0.12500000000000 30.974 > 55 57 P 0.88888888888889 0.11111111111111 0.12500000000000 30.974 > 55 58 P 0.22222222222222 0.44444444444444 0.12500000000000 30.974 > 55 59 P 0.55555555555556 0.44444444444444 0.12500000000000 30.974 > 55 60 P 0.88888888888889 0.44444444444444 0.12500000000000 30.974 > 55 61 P 0.22222222222222 0.77777777777778 0.12500000000000 30.974 > 55 62 P 0.55555555555556 0.77777777777778 0.12500000000000 30.974 > 55 63 P 0.88888888888889 0.77777777777778 0.12500000000000 30.974 > 55 64 P 0.22222222222222 0.11111111111111 0.62500000000000 30.974 > 55 65 P 0.55555555555556 0.11111111111111 0.62500000000000 30.974 > 55 66 P 0.88888888888889 0.11111111111111 0.62500000000000 30.974 > 55 67 P 0.22222222222222 0.44444444444444 0.62500000000000 30.974 > 55 68 P 0.55555555555556 0.44444444444444 0.62500000000000 30.974 > 55 69 P 0.88888888888889 0.44444444444444 0.62500000000000 30.974 > 55 70 P 0.22222222222222 0.77777777777778 0.62500000000000 30.974 > 55 71 P 0.55555555555556 0.77777777777778 0.62500000000000 30.974 > 55 72 P 0.88888888888889 0.77777777777778 0.62500000000000 30.974 > 55 73 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 73 74 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 73 75 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 73 76 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 73 77 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 73 78 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 73 79 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 73 80 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 73 81 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 73 82 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 73 83 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 73 84 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 73 85 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 73 86 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 73 87 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 73 88 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 73 89 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 73 90 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 73 91 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 91 92 Sr 0.33333333333333 0.00000000000000 0.25000000000000 87.620 > 91 93 Sr 0.66666666666667 0.00000000000000 0.25000000000000 87.620 > 91 94 Sr 0.00000000000000 0.33333333333333 0.25000000000000 87.620 > 91 95 Sr 0.33333333333333 0.33333333333333 0.25000000000000 87.620 > 91 96 Sr 0.66666666666667 0.33333333333333 0.25000000000000 87.620 > 91 97 Sr 0.00000000000000 0.66666666666667 0.25000000000000 87.620 > 91 98 Sr 0.33333333333333 0.66666666666667 0.25000000000000 87.620 > 91 99 Sr 0.66666666666667 0.66666666666667 0.25000000000000 87.620 > 91 100 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 91 101 Sr 0.33333333333333 0.00000000000000 0.75000000000000 87.620 > 91 102 Sr 0.66666666666667 0.00000000000000 0.75000000000000 87.620 > 91 103 Sr 0.00000000000000 0.33333333333333 0.75000000000000 87.620 > 91 104 Sr 0.33333333333333 0.33333333333333 0.75000000000000 87.620 > 91 105 Sr 0.66666666666667 0.33333333333333 0.75000000000000 87.620 > 91 106 Sr 0.00000000000000 0.66666666666667 0.75000000000000 87.620 > 91 107 Sr 0.33333333333333 0.66666666666667 0.75000000000000 87.620 > 91 108 Sr 0.66666666666667 0.66666666666667 0.75000000000000 87.620 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3378743 -0.0000000 0.0000000 0.0000000 8.3378743 0.0000000 0.0000000 0.0000000 10.2887170 -------------------------- Born effective charges -------------------------- 1 Li 0.8980099 -0.0000000 0.0000000 -0.0000000 0.8980099 0.0000000 0.0000000 0.0000000 0.9630505 2 Li 0.8980099 -0.0000000 0.0000000 -0.0000000 0.8980099 0.0000000 0.0000000 0.0000000 0.9630505 3 P -3.3030921 0.0000000 0.0000000 0.0000000 -3.3030921 0.0000000 0.0000000 0.0000000 -3.6675011 4 P -3.3030921 0.0000000 0.0000000 0.0000000 -3.3030921 0.0000000 0.0000000 0.0000000 -3.6675011 5 Sr 2.4050822 -0.0000000 0.0000000 -0.0000000 2.4050822 0.0000000 0.0000000 0.0000000 2.7044506 6 Sr 2.4050822 -0.0000000 0.0000000 -0.0000000 2.4050822 0.0000000 0.0000000 0.0000000 2.7044506 ---------------------------------------------------------------------------- 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[ 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] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:14:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:14:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.345443841663375 0.000000000000000 0.000000000000000 b -2.172721920831687 3.763264757599126 0.000000000000000 c 0.000000000000000 0.000000000000000 7.910651660000000 Atomic positions (fractional): 1 Li 0.33333333333333 0.66666666666667 0.25000000000000 6.941 2 Li 0.66666666666667 0.33333333333333 0.75000000000000 6.941 3 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 4 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 5 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 6 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.036331524990125 0.000000000000000 0.000000000000000 b -6.518165762495061 11.289794272797378 0.000000000000000 c 0.000000000000000 0.000000000000000 15.821303320000000 Atomic positions (fractional): 1 Li 0.11111111111111 0.22222222222222 0.12500000000000 6.941 > 1 2 Li 0.44444444444444 0.22222222222222 0.12500000000000 6.941 > 1 3 Li 0.77777777777778 0.22222222222222 0.12500000000000 6.941 > 1 4 Li 0.11111111111111 0.55555555555556 0.12500000000000 6.941 > 1 5 Li 0.44444444444444 0.55555555555556 0.12500000000000 6.941 > 1 6 Li 0.77777777777778 0.55555555555556 0.12500000000000 6.941 > 1 7 Li 0.11111111111111 0.88888888888889 0.12500000000000 6.941 > 1 8 Li 0.44444444444444 0.88888888888889 0.12500000000000 6.941 > 1 9 Li 0.77777777777778 0.88888888888889 0.12500000000000 6.941 > 1 10 Li 0.11111111111111 0.22222222222222 0.62500000000000 6.941 > 1 11 Li 0.44444444444444 0.22222222222222 0.62500000000000 6.941 > 1 12 Li 0.77777777777778 0.22222222222222 0.62500000000000 6.941 > 1 13 Li 0.11111111111111 0.55555555555556 0.62500000000000 6.941 > 1 14 Li 0.44444444444444 0.55555555555556 0.62500000000000 6.941 > 1 15 Li 0.77777777777778 0.55555555555556 0.62500000000000 6.941 > 1 16 Li 0.11111111111111 0.88888888888889 0.62500000000000 6.941 > 1 17 Li 0.44444444444444 0.88888888888889 0.62500000000000 6.941 > 1 18 Li 0.77777777777778 0.88888888888889 0.62500000000000 6.941 > 1 19 Li 0.22222222222222 0.11111111111111 0.37500000000000 6.941 > 19 20 Li 0.55555555555556 0.11111111111111 0.37500000000000 6.941 > 19 21 Li 0.88888888888889 0.11111111111111 0.37500000000000 6.941 > 19 22 Li 0.22222222222222 0.44444444444444 0.37500000000000 6.941 > 19 23 Li 0.55555555555556 0.44444444444444 0.37500000000000 6.941 > 19 24 Li 0.88888888888889 0.44444444444444 0.37500000000000 6.941 > 19 25 Li 0.22222222222222 0.77777777777778 0.37500000000000 6.941 > 19 26 Li 0.55555555555556 0.77777777777778 0.37500000000000 6.941 > 19 27 Li 0.88888888888889 0.77777777777778 0.37500000000000 6.941 > 19 28 Li 0.22222222222222 0.11111111111111 0.87500000000000 6.941 > 19 29 Li 0.55555555555556 0.11111111111111 0.87500000000000 6.941 > 19 30 Li 0.88888888888889 0.11111111111111 0.87500000000000 6.941 > 19 31 Li 0.22222222222222 0.44444444444444 0.87500000000000 6.941 > 19 32 Li 0.55555555555556 0.44444444444444 0.87500000000000 6.941 > 19 33 Li 0.88888888888889 0.44444444444444 0.87500000000000 6.941 > 19 34 Li 0.22222222222222 0.77777777777778 0.87500000000000 6.941 > 19 35 Li 0.55555555555556 0.77777777777778 0.87500000000000 6.941 > 19 36 Li 0.88888888888889 0.77777777777778 0.87500000000000 6.941 > 19 37 P 0.11111111111111 0.22222222222222 0.37500000000000 30.974 > 37 38 P 0.44444444444444 0.22222222222222 0.37500000000000 30.974 > 37 39 P 0.77777777777778 0.22222222222222 0.37500000000000 30.974 > 37 40 P 0.11111111111111 0.55555555555556 0.37500000000000 30.974 > 37 41 P 0.44444444444444 0.55555555555556 0.37500000000000 30.974 > 37 42 P 0.77777777777778 0.55555555555556 0.37500000000000 30.974 > 37 43 P 0.11111111111111 0.88888888888889 0.37500000000000 30.974 > 37 44 P 0.44444444444444 0.88888888888889 0.37500000000000 30.974 > 37 45 P 0.77777777777778 0.88888888888889 0.37500000000000 30.974 > 37 46 P 0.11111111111111 0.22222222222222 0.87500000000000 30.974 > 37 47 P 0.44444444444444 0.22222222222222 0.87500000000000 30.974 > 37 48 P 0.77777777777778 0.22222222222222 0.87500000000000 30.974 > 37 49 P 0.11111111111111 0.55555555555556 0.87500000000000 30.974 > 37 50 P 0.44444444444444 0.55555555555556 0.87500000000000 30.974 > 37 51 P 0.77777777777778 0.55555555555556 0.87500000000000 30.974 > 37 52 P 0.11111111111111 0.88888888888889 0.87500000000000 30.974 > 37 53 P 0.44444444444444 0.88888888888889 0.87500000000000 30.974 > 37 54 P 0.77777777777778 0.88888888888889 0.87500000000000 30.974 > 37 55 P 0.22222222222222 0.11111111111111 0.12500000000000 30.974 > 55 56 P 0.55555555555556 0.11111111111111 0.12500000000000 30.974 > 55 57 P 0.88888888888889 0.11111111111111 0.12500000000000 30.974 > 55 58 P 0.22222222222222 0.44444444444444 0.12500000000000 30.974 > 55 59 P 0.55555555555556 0.44444444444444 0.12500000000000 30.974 > 55 60 P 0.88888888888889 0.44444444444444 0.12500000000000 30.974 > 55 61 P 0.22222222222222 0.77777777777778 0.12500000000000 30.974 > 55 62 P 0.55555555555556 0.77777777777778 0.12500000000000 30.974 > 55 63 P 0.88888888888889 0.77777777777778 0.12500000000000 30.974 > 55 64 P 0.22222222222222 0.11111111111111 0.62500000000000 30.974 > 55 65 P 0.55555555555556 0.11111111111111 0.62500000000000 30.974 > 55 66 P 0.88888888888889 0.11111111111111 0.62500000000000 30.974 > 55 67 P 0.22222222222222 0.44444444444444 0.62500000000000 30.974 > 55 68 P 0.55555555555556 0.44444444444444 0.62500000000000 30.974 > 55 69 P 0.88888888888889 0.44444444444444 0.62500000000000 30.974 > 55 70 P 0.22222222222222 0.77777777777778 0.62500000000000 30.974 > 55 71 P 0.55555555555556 0.77777777777778 0.62500000000000 30.974 > 55 72 P 0.88888888888889 0.77777777777778 0.62500000000000 30.974 > 55 73 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 73 74 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 73 75 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 73 76 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 73 77 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 73 78 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 73 79 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 73 80 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 73 81 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 73 82 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 73 83 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 73 84 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 73 85 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 73 86 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 73 87 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 73 88 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 73 89 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 73 90 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 73 91 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 91 92 Sr 0.33333333333333 0.00000000000000 0.25000000000000 87.620 > 91 93 Sr 0.66666666666667 0.00000000000000 0.25000000000000 87.620 > 91 94 Sr 0.00000000000000 0.33333333333333 0.25000000000000 87.620 > 91 95 Sr 0.33333333333333 0.33333333333333 0.25000000000000 87.620 > 91 96 Sr 0.66666666666667 0.33333333333333 0.25000000000000 87.620 > 91 97 Sr 0.00000000000000 0.66666666666667 0.25000000000000 87.620 > 91 98 Sr 0.33333333333333 0.66666666666667 0.25000000000000 87.620 > 91 99 Sr 0.66666666666667 0.66666666666667 0.25000000000000 87.620 > 91 100 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 91 101 Sr 0.33333333333333 0.00000000000000 0.75000000000000 87.620 > 91 102 Sr 0.66666666666667 0.00000000000000 0.75000000000000 87.620 > 91 103 Sr 0.00000000000000 0.33333333333333 0.75000000000000 87.620 > 91 104 Sr 0.33333333333333 0.33333333333333 0.75000000000000 87.620 > 91 105 Sr 0.66666666666667 0.33333333333333 0.75000000000000 87.620 > 91 106 Sr 0.00000000000000 0.66666666666667 0.75000000000000 87.620 > 91 107 Sr 0.33333333333333 0.66666666666667 0.75000000000000 87.620 > 91 108 Sr 0.66666666666667 0.66666666666667 0.75000000000000 87.620 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.3378743 -0.0000000 0.0000000 0.0000000 8.3378743 0.0000000 0.0000000 0.0000000 10.2887170 -------------------------- Born effective charges -------------------------- 1 Li 0.8980099 -0.0000000 0.0000000 -0.0000000 0.8980099 0.0000000 0.0000000 0.0000000 0.9630505 2 Li 0.8980099 -0.0000000 0.0000000 -0.0000000 0.8980099 0.0000000 0.0000000 0.0000000 0.9630505 3 P -3.3030921 0.0000000 0.0000000 0.0000000 -3.3030921 0.0000000 0.0000000 0.0000000 -3.6675011 4 P -3.3030921 0.0000000 0.0000000 0.0000000 -3.3030921 0.0000000 0.0000000 0.0000000 -3.6675011 5 Sr 2.4050822 -0.0000000 0.0000000 -0.0000000 2.4050822 0.0000000 0.0000000 0.0000000 2.7044506 6 Sr 2.4050822 -0.0000000 0.0000000 -0.0000000 2.4050822 0.0000000 0.0000000 0.0000000 2.7044506 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] 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: 0.82, Number of G-points: 313, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.148 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.497 ( 0.000 0.000 0.000) 0.000 12.449 ( 0.000 0.000 0.000) 0.000 12.449 ( 0.000 0.000 0.000) 0.000 12.490 ( 0.000 0.000 0.000) 0.000 12.490 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 28.682 16.559 0.000) 33.119 0.713 ( 29.471 17.015 0.000) 34.030 1.150 ( 47.480 27.412 0.000) 54.825 2.692 ( -8.453 -4.880 0.000) 9.760 2.807 ( 0.944 0.545 0.000) 1.090 3.597 ( 2.409 1.391 0.000) 2.781 4.812 ( -7.057 -4.074 0.000) 8.148 4.857 ( -0.525 -0.303 0.000) 0.606 5.036 ( 5.166 2.983 0.000) 5.965 5.169 ( 1.493 0.862 0.000) 1.724 5.179 ( 12.627 7.290 0.000) 14.581 6.695 ( 1.589 0.917 0.000) 1.835 8.067 ( -1.005 -0.580 0.000) 1.160 8.501 ( 0.337 0.195 0.000) 0.389 12.438 ( -0.855 -0.494 0.000) 0.988 12.466 ( 1.284 0.741 0.000) 1.482 12.482 ( -0.728 -0.420 0.000) 0.841 13.377 ( -2.747 -1.586 0.000) 3.172 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 26.017 15.021 0.000) 30.042 1.372 ( 25.880 14.942 0.000) 29.883 2.210 ( 41.606 24.021 0.000) 48.042 2.426 ( -13.256 -7.654 0.000) 15.307 2.839 ( 1.722 0.994 0.000) 1.988 3.679 ( 4.516 2.607 0.000) 5.214 4.565 ( -13.112 -7.570 0.000) 15.141 4.883 ( 2.904 1.677 0.000) 3.353 5.177 ( 6.599 3.810 0.000) 7.620 5.199 ( 0.685 0.395 0.000) 0.791 5.602 ( 22.061 12.737 0.000) 25.474 6.763 ( 4.519 2.609 0.000) 5.218 8.035 ( -1.595 -0.921 0.000) 1.842 8.511 ( 0.544 0.314 0.000) 0.628 12.410 ( -1.572 -0.908 0.000) 1.815 12.452 ( -1.842 -1.063 0.000) 2.127 12.499 ( 1.217 0.703 0.000) 1.405 13.282 ( -5.223 -3.016 0.000) 6.031 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 8.039 4.641 0.000) 9.282 1.903 ( 21.391 12.350 0.000) 24.700 2.160 ( -1.684 -0.972 0.000) 1.944 2.886 ( 2.159 1.246 0.000) 2.493 3.080 ( 31.423 18.142 0.000) 36.284 3.807 ( 6.222 3.592 0.000) 7.184 4.226 ( -14.892 -8.598 0.000) 17.196 4.997 ( 6.631 3.828 0.000) 7.657 5.185 ( -2.099 -1.212 0.000) 2.423 5.340 ( 7.102 4.101 0.000) 8.201 6.163 ( 24.191 13.967 0.000) 27.933 6.929 ( 10.132 5.850 0.000) 11.700 7.996 ( -1.630 -0.941 0.000) 1.882 8.525 ( 0.552 0.319 0.000) 0.638 12.357 ( -3.062 -1.768 0.000) 3.536 12.403 ( -2.126 -1.228 0.000) 2.455 12.510 ( -0.514 -0.297 0.000) 0.594 13.136 ( -6.929 -4.000 0.000) 8.000 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -13.044 -7.531 0.000) 15.062 2.338 ( 15.312 8.840 0.000) 17.680 2.450 ( 15.054 8.691 0.000) 17.383 2.937 ( 2.112 1.219 0.000) 2.438 3.663 ( 16.530 9.544 0.000) 19.088 3.903 ( -10.501 -6.063 0.000) 12.125 3.971 ( 7.677 4.433 0.000) 8.865 5.097 ( -5.354 -3.091 0.000) 6.182 5.185 ( 9.001 5.197 0.000) 10.393 5.502 ( 6.287 3.630 0.000) 7.259 6.685 ( 19.160 11.062 0.000) 22.125 7.257 ( 17.271 9.972 0.000) 19.943 7.961 ( -1.333 -0.770 0.000) 1.540 8.537 ( 0.450 0.260 0.000) 0.519 12.272 ( -3.826 -2.209 0.000) 4.418 12.352 ( -2.177 -1.257 0.000) 2.514 12.469 ( -2.864 -1.653 0.000) 3.307 12.966 ( -7.229 -4.174 0.000) 8.348 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -9.773 -5.642 0.000) 11.284 2.623 ( 8.898 5.137 0.000) 10.274 2.742 ( 9.408 5.432 0.000) 10.863 2.981 ( 1.541 0.890 0.000) 1.780 3.613 ( -8.119 -4.687 0.000) 9.375 4.015 ( 8.260 4.769 0.000) 9.538 4.165 ( 8.576 4.952 0.000) 9.903 4.941 ( -7.557 -4.363 0.000) 8.726 5.399 ( 8.513 4.915 0.000) 9.830 5.623 ( 3.722 2.149 0.000) 4.298 7.058 ( 12.499 7.216 0.000) 14.432 7.679 ( 16.627 9.600 0.000) 19.199 7.934 ( -0.930 -0.537 0.000) 1.074 8.546 ( 0.328 0.190 0.000) 0.379 12.189 ( -2.993 -1.728 0.000) 3.456 12.302 ( -1.954 -1.128 0.000) 2.257 12.387 ( -3.718 -2.146 0.000) 4.293 12.809 ( -5.733 -3.310 0.000) 6.620 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -3.627 -2.094 0.000) 4.188 2.761 ( 2.880 1.663 0.000) 3.326 2.890 ( 3.114 1.798 0.000) 3.596 3.007 ( 0.565 0.326 0.000) 0.652 3.480 ( -2.884 -1.665 0.000) 3.331 4.134 ( 2.256 1.302 0.000) 2.605 4.352 ( 6.048 3.492 0.000) 6.984 4.768 ( -5.765 -3.329 0.000) 6.657 5.560 ( 4.453 2.571 0.000) 5.142 5.669 ( 0.243 0.140 0.000) 0.280 7.264 ( 4.607 2.660 0.000) 5.320 7.918 ( -0.354 -0.205 0.000) 0.409 7.967 ( 6.683 3.858 0.000) 7.716 8.552 ( 0.132 0.076 0.000) 0.152 12.139 ( -1.105 -0.638 0.000) 1.276 12.268 ( -0.826 -0.477 0.000) 0.954 12.317 ( -1.724 -0.996 0.000) 1.991 12.711 ( -2.271 -1.311 0.000) 2.622 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 15.914 27.563 0.000) 31.827 1.205 ( 15.729 27.244 0.000) 31.458 1.934 ( 24.921 43.165 0.000) 49.842 2.510 ( -7.112 -12.318 0.000) 14.223 2.826 ( 0.741 1.284 0.000) 1.482 3.653 ( 2.312 4.005 0.000) 4.625 4.616 ( -6.874 -11.906 0.000) 13.748 5.012 ( 1.742 3.018 0.000) 3.485 5.024 ( 4.110 7.118 0.000) 8.219 5.194 ( 0.670 1.160 0.000) 1.340 5.471 ( 10.980 19.018 0.000) 21.960 6.732 ( 1.750 3.032 0.000) 3.501 8.045 ( -0.846 -1.464 0.000) 1.691 8.508 ( 0.276 0.477 0.000) 0.551 12.420 ( -0.793 -1.374 0.000) 1.586 12.455 ( -0.684 -1.185 0.000) 1.368 12.502 ( 0.842 1.459 0.000) 1.684 13.309 ( -2.855 -4.946 0.000) 5.711 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 17.110 22.057 0.000) 27.915 1.743 ( 15.987 19.815 0.000) 25.460 2.224 ( -9.734 -11.466 0.000) 15.041 2.785 ( 27.128 29.704 0.000) 40.227 2.859 ( 1.669 0.936 0.000) 1.914 3.757 ( 4.241 4.891 0.000) 6.474 4.330 ( -10.123 -13.688 0.000) 17.025 5.052 ( -1.633 11.879 0.000) 11.991 5.199 ( -0.740 -0.791 0.000) 1.083 5.252 ( 9.719 5.750 0.000) 11.292 5.933 ( 18.595 18.489 0.000) 26.222 6.836 ( 5.990 4.820 0.000) 7.688 8.012 ( -1.235 -1.241 0.000) 1.751 8.518 ( 0.408 0.287 0.000) 0.499 12.383 ( -1.695 -1.636 0.000) 2.356 12.419 ( -1.541 -1.980 0.000) 2.508 12.524 ( -0.219 1.244 0.000) 1.263 13.179 ( -4.774 -6.953 0.000) 8.434 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -13.130 -4.347 0.000) 13.831 2.213 ( 13.708 17.015 0.000) 21.850 2.269 ( 15.570 9.689 0.000) 18.338 2.902 ( 2.329 0.273 0.000) 2.345 3.453 ( 20.448 16.975 0.000) 26.576 3.900 ( 5.906 5.362 0.000) 7.977 4.006 ( -10.742 -11.852 0.000) 15.996 5.142 ( -3.465 -3.204 0.000) 4.719 5.195 ( 2.403 14.118 0.000) 14.321 5.470 ( 5.874 9.572 0.000) 11.231 6.458 ( 20.076 14.306 0.000) 24.652 7.065 ( 13.318 7.369 0.000) 15.221 7.980 ( -1.287 -0.444 0.000) 1.362 8.527 ( 0.488 -0.242 0.000) 0.545 12.321 ( -3.432 -1.660 0.000) 3.813 12.368 ( -1.615 -2.151 0.000) 2.689 12.509 ( -2.446 -0.032 0.000) 2.446 13.009 ( -5.254 -8.377 0.000) 9.888 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -13.231 -1.177 0.000) 13.283 2.561 ( 8.452 12.516 0.000) 15.103 2.607 ( 12.301 6.276 0.000) 13.809 2.942 ( 2.401 -0.735 0.000) 2.511 3.698 ( -7.457 -6.313 0.000) 9.770 3.884 ( 10.774 4.372 0.000) 11.627 4.074 ( 7.457 5.436 0.000) 9.228 5.013 ( -6.062 -5.160 0.000) 7.961 5.406 ( 3.580 15.371 0.000) 15.783 5.647 ( 1.781 11.066 0.000) 11.209 6.892 ( 15.128 8.960 0.000) 17.582 7.442 ( 18.922 7.623 0.000) 20.400 7.958 ( -1.372 0.684 0.000) 1.533 8.531 ( 0.695 -0.957 0.000) 1.182 12.238 ( -3.874 -1.100 0.000) 4.027 12.318 ( -1.609 -2.043 0.000) 2.600 12.438 ( -4.363 -1.558 0.000) 4.633 12.838 ( -4.104 -8.095 0.000) 9.076 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -10.406 4.704 0.000) 11.420 2.768 ( 2.632 8.851 0.000) 9.234 2.825 ( 7.285 2.435 0.000) 7.682 2.965 ( 1.850 -2.514 0.000) 3.121 3.522 ( -4.839 -3.901 0.000) 6.216 4.057 ( 6.171 -0.898 0.000) 6.236 4.266 ( 7.853 4.719 0.000) 9.162 4.837 ( -6.838 -5.709 0.000) 8.907 5.609 ( 1.242 14.884 0.000) 14.935 5.747 ( -3.090 10.273 0.000) 10.728 7.173 ( 9.038 3.748 0.000) 9.784 7.809 ( 14.458 2.738 0.000) 14.714 7.945 ( -1.509 1.741 0.000) 2.303 8.533 ( 0.978 -1.582 0.000) 1.860 12.172 ( -2.738 0.084 0.000) 2.739 12.274 ( -1.109 -1.577 0.000) 1.928 12.343 ( -3.317 -2.156 0.000) 3.956 12.711 ( -1.778 -5.879 0.000) 6.142 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -5.447 9.435 0.000) 10.895 2.837 ( -3.206 5.553 0.000) 6.412 2.911 ( -0.142 0.247 0.000) 0.285 2.959 ( 2.831 -4.903 0.000) 5.662 3.458 ( 0.240 -0.415 0.000) 0.480 4.103 ( 2.419 -4.190 0.000) 4.839 4.389 ( 0.128 -0.222 0.000) 0.256 4.717 ( 0.737 -1.276 0.000) 1.474 5.724 ( -7.456 12.914 0.000) 14.912 5.748 ( -4.340 7.517 0.000) 8.680 7.275 ( 0.958 -1.659 0.000) 1.916 7.940 ( -1.339 2.318 0.000) 2.677 7.958 ( 2.773 -4.802 0.000) 5.545 8.533 ( 1.071 -1.856 0.000) 2.143 12.148 ( -0.844 1.463 0.000) 1.689 12.254 ( 0.462 -0.800 0.000) 0.924 12.300 ( 0.360 -0.624 0.000) 0.721 12.664 ( 1.821 -3.154 0.000) 3.641 ======================= Grid point 29 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( -6.471 -11.209 0.000) 12.943 2.142 ( 10.200 17.667 0.000) 20.400 2.184 ( 11.970 20.733 0.000) 23.941 2.879 ( 0.590 1.021 0.000) 1.179 3.348 ( 13.907 24.088 0.000) 27.814 3.875 ( 3.758 6.510 0.000) 7.517 4.039 ( -8.212 -14.224 0.000) 16.424 5.156 ( -2.066 -3.579 0.000) 4.133 5.281 ( 6.019 10.424 0.000) 12.037 5.464 ( 8.111 14.049 0.000) 16.222 6.335 ( 11.755 20.361 0.000) 23.511 6.977 ( 5.436 9.416 0.000) 10.873 7.990 ( -0.423 -0.733 0.000) 0.847 8.520 ( -0.090 -0.156 0.000) 0.180 12.346 ( -1.222 -2.116 0.000) 2.444 12.369 ( -1.612 -2.791 0.000) 3.223 12.536 ( -0.175 -0.303 0.000) 0.350 13.006 ( -5.575 -9.656 0.000) 11.150 ======================= Grid point 30 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -8.937 -2.083 0.000) 9.176 2.465 ( 10.629 8.384 0.000) 13.538 2.562 ( 8.945 16.468 0.000) 18.740 2.900 ( 1.329 -0.222 0.000) 1.348 3.727 ( 5.017 6.511 0.000) 8.219 3.779 ( -2.429 -7.145 0.000) 7.547 4.020 ( 5.244 6.332 0.000) 8.221 5.049 ( -4.437 -5.886 0.000) 7.371 5.511 ( 4.871 15.762 0.000) 16.498 5.752 ( 4.877 17.553 0.000) 18.218 6.736 ( 13.421 12.696 0.000) 18.474 7.228 ( 12.375 8.434 0.000) 14.976 7.984 ( -0.367 0.980 0.000) 1.047 8.511 ( -0.052 -1.328 0.000) 1.329 12.289 ( -3.018 -1.511 0.000) 3.375 12.316 ( -0.989 -2.888 0.000) 3.053 12.503 ( -3.352 -0.639 0.000) 3.413 12.805 ( -4.344 -11.128 0.000) 11.946 ======================= Grid point 31 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -9.630 6.938 0.000) 11.869 2.684 ( 9.085 0.523 0.000) 9.100 2.831 ( 3.997 13.571 0.000) 14.148 2.918 ( 1.233 -1.065 0.000) 1.630 3.564 ( -5.329 -5.837 0.000) 7.904 3.927 ( 6.320 -1.019 0.000) 6.402 4.188 ( 6.615 5.588 0.000) 8.659 4.887 ( -6.074 -7.094 0.000) 9.339 5.755 ( 2.675 17.450 0.000) 17.654 5.971 ( -2.553 20.670 0.000) 20.827 7.041 ( 10.303 5.360 0.000) 11.614 7.551 ( 15.907 2.583 0.000) 16.116 7.994 ( -0.923 2.933 0.000) 3.075 8.494 ( 0.545 -2.689 0.000) 2.744 12.224 ( -2.809 -0.457 0.000) 2.846 12.273 ( -0.884 -2.274 0.000) 2.439 12.403 ( -5.889 -1.860 0.000) 6.175 12.652 ( -0.634 -9.471 0.000) 9.492 ======================= Grid point 32 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -9.291 13.162 0.000) 16.111 2.800 ( 7.212 -6.363 0.000) 9.618 2.920 ( -0.081 -0.311 0.000) 0.321 2.975 ( -2.210 11.132 0.000) 11.349 3.460 ( -1.736 -2.091 0.000) 2.718 3.978 ( 4.751 -6.574 0.000) 8.111 4.351 ( 5.257 3.430 0.000) 6.277 4.716 ( -4.191 -5.808 0.000) 7.162 5.928 ( -2.744 14.736 0.000) 14.990 6.076 ( -10.052 21.831 0.000) 24.034 7.203 ( 5.203 -0.792 0.000) 5.263 7.781 ( 10.490 -5.667 0.000) 11.923 8.006 ( -1.991 4.160 0.000) 4.612 8.480 ( 1.577 -3.526 0.000) 3.863 12.191 ( -1.543 1.645 0.000) 2.256 12.240 ( -0.449 -1.615 0.000) 1.677 12.298 ( -2.311 -2.218 0.000) 3.204 12.584 ( 1.763 -6.289 0.000) 6.532 ======================= Grid point 43 (18/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 1.218 2.109 0.000) 2.436 2.587 ( 1.919 3.323 0.000) 3.837 2.871 ( 7.862 13.618 0.000) 15.724 2.901 ( 0.269 0.465 0.000) 0.537 3.583 ( -4.231 -7.329 0.000) 8.463 3.857 ( 1.095 1.897 0.000) 2.190 4.156 ( 4.007 6.941 0.000) 8.015 4.904 ( -4.686 -8.116 0.000) 9.372 5.828 ( 8.623 14.936 0.000) 17.246 6.134 ( 10.590 18.343 0.000) 21.181 6.963 ( 5.284 9.153 0.000) 10.569 7.399 ( 4.561 7.900 0.000) 9.122 8.021 ( 1.416 2.453 0.000) 2.833 8.473 ( -1.366 -2.366 0.000) 2.733 12.256 ( -1.273 -2.206 0.000) 2.547 12.259 ( -1.127 -1.952 0.000) 2.254 12.478 ( -1.253 -2.170 0.000) 2.505 12.578 ( -5.788 -10.026 0.000) 11.577 ======================= Grid point 44 (19/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -3.416 12.295 0.000) 12.761 2.611 ( 3.865 -7.310 0.000) 8.269 2.917 ( 0.558 0.766 0.000) 0.947 3.108 ( 2.747 13.423 0.000) 13.701 3.471 ( -2.350 -3.233 0.000) 3.997 3.842 ( 1.244 -7.008 0.000) 7.117 4.302 ( 4.940 5.640 0.000) 7.497 4.731 ( -5.111 -7.903 0.000) 9.412 6.093 ( 2.940 15.160 0.000) 15.442 6.446 ( -1.214 24.263 0.000) 24.293 7.103 ( 4.859 0.702 0.000) 4.909 7.533 ( 8.166 -4.626 0.000) 9.386 8.076 ( 0.153 4.867 0.000) 4.870 8.421 ( -0.211 -4.347 0.000) 4.352 12.218 ( -0.974 -0.223 0.000) 0.999 12.232 ( -0.149 -1.407 0.000) 1.415 12.359 ( -6.956 -2.659 0.000) 7.447 12.477 ( 2.355 -6.965 0.000) 7.353 ======================= Grid point 45 (20/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -8.955 15.511 0.000) 17.911 2.603 ( 6.726 -11.649 0.000) 13.451 2.927 ( -0.250 0.434 0.000) 0.501 3.210 ( -6.571 11.381 0.000) 13.142 3.433 ( 0.385 -0.667 0.000) 0.770 3.806 ( 5.549 -9.611 0.000) 11.098 4.403 ( -0.959 1.661 0.000) 1.918 4.615 ( 2.138 -3.703 0.000) 4.276 6.204 ( -6.574 11.387 0.000) 13.148 6.561 ( -13.720 23.764 0.000) 27.440 7.150 ( 2.207 -3.822 0.000) 4.413 7.582 ( 7.583 -13.134 0.000) 15.166 8.106 ( -3.045 5.274 0.000) 6.090 8.393 ( 2.716 -4.704 0.000) 5.431 12.212 ( 0.523 -0.906 0.000) 1.046 12.238 ( -1.294 2.241 0.000) 2.588 12.260 ( 0.537 -0.931 0.000) 1.075 12.463 ( 3.088 -5.349 0.000) 6.176 ======================= Grid point 58 (21/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 6.877 11.911 0.000) 13.754 2.419 ( -5.820 -10.081 0.000) 11.640 2.932 ( 0.246 0.426 0.000) 0.492 3.369 ( 6.480 11.224 0.000) 12.960 3.429 ( -0.514 -0.890 0.000) 1.027 3.662 ( -5.456 -9.450 0.000) 10.912 4.420 ( 3.316 5.744 0.000) 6.632 4.576 ( -3.936 -6.817 0.000) 7.872 6.335 ( 4.063 7.037 0.000) 8.126 6.900 ( 10.231 17.721 0.000) 20.462 7.089 ( -0.515 -0.892 0.000) 1.030 7.365 ( -6.094 -10.556 0.000) 12.189 8.183 ( 2.933 5.079 0.000) 5.865 8.323 ( -2.781 -4.817 0.000) 5.563 12.202 ( -0.361 -0.626 0.000) 0.723 12.237 ( 0.844 1.461 0.000) 1.687 12.291 ( -1.982 -3.433 0.000) 3.964 12.390 ( -0.994 -1.722 0.000) 1.988 ======================= Grid point 181 (22/84) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 -0.000 34.036) 34.036 0.738 ( 0.000 -0.000 34.036) 34.036 1.007 ( 0.000 0.000 47.081) 47.081 2.700 ( 0.000 -0.000 -8.999) 8.999 2.700 ( 0.000 0.000 -8.999) 8.999 4.422 ( 0.000 -0.000 -33.375) 33.375 4.898 ( 0.000 -0.000 1.390) 1.390 4.898 ( 0.000 0.000 1.390) 1.390 4.961 ( 0.000 -0.000 0.288) 0.288 4.961 ( 0.000 -0.000 0.288) 0.288 5.688 ( 0.000 -0.000 25.796) 25.796 6.850 ( -0.000 0.000 -2.398) 2.398 8.518 ( 0.000 0.000 1.824) 1.824 8.607 ( -0.000 -0.000 0.133) 0.133 12.454 ( -0.000 0.000 0.403) 0.403 12.454 ( 0.000 0.000 0.403) 0.403 12.489 ( -0.000 -0.000 -0.108) 0.108 12.489 ( 0.000 0.000 -0.108) 0.108 ======================= Grid point 182 (23/84) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 17.236 9.951 17.536) 26.526 0.996 ( 18.654 10.770 23.856) 32.141 1.591 ( 34.004 19.632 32.042) 50.680 2.596 ( -8.255 -4.766 -9.007) 13.114 2.717 ( 1.378 0.796 -8.495) 8.642 4.392 ( -2.629 -1.518 -27.369) 27.536 4.573 ( -20.248 -11.690 34.129) 41.369 4.880 ( -0.116 -0.067 2.047) 2.052 5.033 ( 4.809 2.776 -0.306) 5.561 5.092 ( 14.669 8.469 0.376) 16.943 5.622 ( -5.260 -3.037 22.849) 23.642 6.690 ( -6.069 -3.504 -1.476) 7.162 8.298 ( -11.349 -6.552 12.867) 18.366 8.520 ( 0.224 0.129 1.609) 1.630 12.443 ( -0.876 -0.506 0.391) 1.085 12.475 ( 1.610 0.930 0.828) 2.035 12.481 ( -0.763 -0.441 -0.159) 0.895 12.914 ( 16.815 9.708 -21.269) 28.799 ======================= Grid point 183 (24/84) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 24.154 13.945 1.842) 27.951 1.493 ( 21.902 12.645 13.390) 28.617 2.346 ( -8.905 -5.141 -6.089) 11.950 2.406 ( 30.346 17.520 16.011) 38.525 2.763 ( 2.475 1.429 -7.123) 7.675 4.244 ( -6.144 -3.547 29.912) 30.742 4.316 ( -6.188 -3.573 -10.274) 12.515 4.914 ( 3.149 1.818 2.800) 4.589 5.167 ( 6.359 3.671 -0.981) 7.408 5.434 ( -4.390 -2.534 17.050) 17.787 5.577 ( 19.706 11.377 -2.474) 22.889 6.665 ( 3.362 1.941 -8.376) 9.232 8.144 ( -3.617 -2.088 8.928) 9.857 8.529 ( 0.558 0.322 1.377) 1.520 12.414 ( -1.620 -0.935 0.311) 1.896 12.450 ( -1.854 -1.070 -0.206) 2.151 12.516 ( 1.548 0.893 1.640) 2.426 13.100 ( 1.246 0.719 -13.522) 13.598 ======================= Grid point 184 (25/84) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 10.326 5.962 -0.457) 11.933 1.985 ( 19.252 11.115 7.458) 23.447 2.141 ( 0.258 0.149 -2.122) 2.143 2.829 ( 3.014 1.740 -5.284) 6.327 3.095 ( 24.875 14.362 4.128) 29.018 4.109 ( -10.298 -5.946 -9.997) 15.535 4.199 ( 0.342 0.198 29.612) 29.614 5.030 ( 6.582 3.800 3.037) 8.184 5.259 ( -7.577 -4.375 5.645) 10.413 5.327 ( 7.019 4.053 -1.334) 8.214 6.151 ( 25.156 14.524 -0.714) 29.057 6.836 ( 11.165 6.446 -8.419) 15.398 8.083 ( -1.844 -1.065 7.811) 8.096 8.544 ( 0.639 0.369 1.434) 1.612 12.360 ( -3.002 -1.733 0.302) 3.479 12.400 ( -2.191 -1.265 -0.269) 2.545 12.533 ( -0.340 -0.197 2.194) 2.229 13.050 ( -4.501 -2.599 -7.239) 8.912 ======================= Grid point 185 (26/84) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -7.167 -4.138 9.123) 12.317 2.382 ( 14.159 8.175 4.093) 16.854 2.448 ( 15.850 9.151 -0.668) 18.314 2.899 ( 2.842 1.641 -3.498) 4.797 3.561 ( 14.653 8.460 -5.060) 17.661 3.836 ( -11.720 -6.766 -4.649) 14.309 4.248 ( 3.215 1.856 18.789) 19.152 5.088 ( -7.117 -4.109 -1.047) 8.285 5.215 ( 8.676 5.009 2.638) 10.359 5.488 ( 6.354 3.668 -1.339) 7.458 6.697 ( 20.252 11.693 1.282) 23.420 7.189 ( 18.139 10.473 -6.050) 21.801 8.050 ( -1.070 -0.618 8.034) 8.128 8.557 ( 0.401 0.231 1.456) 1.528 12.278 ( -3.685 -2.127 0.545) 4.290 12.348 ( -2.257 -1.303 -0.452) 2.645 12.495 ( -2.763 -1.595 2.445) 4.019 12.918 ( -6.194 -3.576 -4.201) 8.295 ======================= Grid point 186 (27/84) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -4.216 -2.434 20.603) 21.171 2.648 ( 8.348 4.820 2.315) 9.914 2.761 ( 10.281 5.936 1.376) 11.951 2.958 ( 2.009 1.160 -2.169) 3.176 3.581 ( -8.556 -4.940 -2.934) 10.305 3.816 ( 6.669 3.850 -12.181) 14.411 4.343 ( 4.905 2.832 10.195) 11.662 4.916 ( -7.444 -4.298 -2.449) 8.937 5.418 ( 8.058 4.652 1.777) 9.473 5.612 ( 3.920 2.263 -1.026) 4.642 7.092 ( 13.134 7.583 3.215) 15.503 7.623 ( 16.816 9.708 -4.902) 20.026 8.032 ( -0.467 -0.270 8.631) 8.648 8.563 ( 0.164 0.095 1.217) 1.232 12.198 ( -2.880 -1.663 0.831) 3.428 12.296 ( -1.983 -1.145 -0.578) 2.362 12.415 ( -3.628 -2.095 2.623) 4.942 12.778 ( -5.296 -3.058 -2.810) 6.730 ======================= Grid point 187 (28/84) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -1.294 -0.747 28.154) 28.194 2.778 ( 2.722 1.571 1.574) 3.515 2.924 ( 3.497 2.019 3.126) 5.106 2.991 ( 0.723 0.418 -1.483) 1.702 3.440 ( -3.086 -1.782 -3.677) 5.121 3.909 ( 1.679 0.970 -16.056) 16.172 4.471 ( 5.040 2.910 6.078) 8.414 4.749 ( -5.831 -3.367 -1.851) 6.983 5.569 ( 4.121 2.379 0.861) 4.835 5.663 ( 0.468 0.270 -0.500) 0.737 7.306 ( 4.683 2.704 4.013) 6.734 7.914 ( 6.885 3.975 -4.544) 9.158 8.024 ( -0.282 -0.163 9.036) 9.041 8.566 ( 0.057 0.033 0.968) 0.970 12.150 ( -1.067 -0.616 0.994) 1.582 12.261 ( -0.826 -0.477 -0.606) 1.131 12.347 ( -1.686 -0.973 2.752) 3.371 12.686 ( -2.144 -1.238 -2.259) 3.352 ======================= Grid point 195 (29/84) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 13.870 24.023 3.993) 28.025 1.361 ( 12.916 22.371 15.475) 30.112 2.186 ( 19.577 33.908 21.153) 44.503 2.424 ( -6.490 -11.242 -8.082) 15.291 2.747 ( 1.252 2.168 -7.419) 7.830 4.302 ( -5.654 -9.793 40.382) 41.935 4.332 ( -2.861 -4.956 -21.382) 22.134 4.990 ( 2.095 3.629 0.628) 4.238 5.039 ( 3.798 6.578 1.305) 7.707 5.411 ( 9.924 17.189 3.887) 20.225 5.521 ( -2.352 -4.074 12.821) 13.657 6.646 ( 0.392 0.680 -7.198) 7.241 8.169 ( -2.711 -4.695 9.719) 11.129 8.526 ( 0.256 0.443 1.405) 1.495 12.424 ( -0.804 -1.393 0.359) 1.648 12.457 ( -0.749 -1.297 0.103) 1.501 12.512 ( 1.075 1.862 1.092) 2.412 13.080 ( 2.172 3.762 -15.947) 16.528 ======================= Grid point 196 (30/84) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 15.884 19.023 -1.373) 24.821 1.832 ( 15.102 18.532 8.210) 25.277 2.183 ( -7.148 -8.282 -3.651) 11.533 2.793 ( 4.205 3.710 -3.939) 6.853 2.871 ( 19.605 22.456 7.291) 30.689 4.179 ( -5.750 -6.779 -6.316) 10.905 4.201 ( -1.513 -2.893 26.832) 27.030 5.056 ( 0.241 9.611 1.357) 9.709 5.238 ( 7.729 5.437 -0.123) 9.450 5.345 ( -5.311 -4.634 9.340) 11.701 5.915 ( 19.258 19.435 -1.206) 27.387 6.736 ( 6.465 5.454 -8.900) 12.278 8.100 ( -1.670 -1.918 7.839) 8.241 8.537 ( 0.477 0.353 1.382) 1.504 12.387 ( -1.709 -1.617 0.318) 2.374 12.420 ( -1.699 -1.807 0.014) 2.480 12.541 ( 0.099 1.122 1.665) 2.010 13.070 ( -2.219 -3.944 -8.927) 10.008 ======================= Grid point 197 (31/84) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -7.494 -2.170 2.563) 8.212 2.243 ( 16.596 10.519 -1.446) 19.702 2.286 ( 11.527 14.894 5.276) 19.559 2.865 ( 2.774 1.803 -3.214) 4.613 3.396 ( 15.894 14.029 -1.384) 21.245 3.941 ( -9.434 -9.813 -5.680) 14.750 4.216 ( 2.097 1.356 23.101) 23.236 5.136 ( -3.157 -3.472 -0.171) 4.696 5.236 ( 0.084 11.249 2.954) 11.630 5.460 ( 5.565 9.635 -0.997) 11.171 6.460 ( 20.825 15.057 0.457) 25.702 6.992 ( 14.199 8.684 -6.642) 17.920 8.063 ( -1.103 -0.732 7.589) 7.703 8.547 ( 0.516 -0.213 1.475) 1.577 12.326 ( -3.329 -1.546 0.446) 3.698 12.367 ( -1.870 -1.964 -0.130) 2.715 12.528 ( -2.101 -0.431 1.901) 2.866 12.952 ( -4.098 -7.035 -4.970) 9.539 ======================= Grid point 198 (32/84) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -6.707 0.031 13.189) 14.797 2.596 ( 9.151 10.764 2.164) 14.293 2.605 ( 11.961 7.172 0.302) 13.950 2.927 ( 2.400 0.996 -1.240) 2.879 3.670 ( -6.339 -5.434 -2.576) 8.738 3.728 ( 6.499 3.810 -8.880) 11.645 4.286 ( 3.951 1.778 13.496) 14.174 4.985 ( -6.158 -5.864 -2.686) 8.917 5.428 ( 3.305 15.027 2.007) 15.516 5.637 ( 1.843 11.315 -0.971) 11.506 6.915 ( 16.016 9.325 2.254) 18.669 7.389 ( 19.004 8.441 -4.788) 21.338 8.045 ( -0.801 0.327 7.875) 7.923 8.550 ( 0.566 -1.001 1.381) 1.797 12.247 ( -3.791 -0.966 0.725) 3.979 12.315 ( -1.809 -1.883 -0.335) 2.632 12.460 ( -3.932 -1.959 2.097) 4.868 12.804 ( -3.684 -7.385 -3.032) 8.792 ======================= Grid point 199 (33/84) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -4.786 3.335 22.186) 22.940 2.792 ( 2.131 8.953 2.253) 9.475 2.836 ( 8.808 1.156 0.353) 8.890 2.963 ( 1.210 -0.639 0.283) 1.397 3.487 ( -5.239 -3.904 -3.152) 7.254 3.866 ( 4.001 0.791 -13.220) 13.835 4.395 ( 5.928 2.120 7.365) 9.689 4.812 ( -6.281 -5.752 -2.398) 8.848 5.622 ( 0.833 14.649 1.188) 14.721 5.742 ( -2.940 10.671 -0.472) 11.078 7.210 ( 9.473 3.614 3.501) 10.726 7.759 ( 14.234 3.144 -4.455) 15.242 8.039 ( -0.767 1.201 8.369) 8.489 8.548 ( 0.813 -1.610 1.117) 2.122 12.182 ( -2.709 0.096 0.896) 2.855 12.270 ( -1.190 -1.374 -0.415) 1.864 12.369 ( -3.000 -2.406 2.409) 4.538 12.687 ( -1.694 -5.530 -2.241) 6.203 ======================= Grid point 200 (34/84) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -3.007 5.209 25.678) 26.373 2.856 ( -3.375 5.846 1.923) 7.018 2.942 ( 2.882 -4.991 -1.630) 5.990 2.948 ( -0.177 0.306 3.431) 3.449 3.420 ( 0.114 -0.198 -3.569) 3.577 3.902 ( 1.007 -1.745 -15.032) 15.166 4.490 ( 0.836 -1.449 5.475) 5.725 4.695 ( 0.764 -1.324 -1.970) 2.494 5.729 ( -7.317 12.673 0.419) 14.640 5.750 ( -4.659 8.070 0.156) 9.320 7.314 ( 1.133 -1.962 3.795) 4.420 7.909 ( 2.673 -4.629 -4.529) 7.006 8.039 ( -0.947 1.640 8.679) 8.883 8.547 ( 1.040 -1.802 0.986) 2.303 12.158 ( -0.788 1.364 0.914) 1.821 12.251 ( 0.289 -0.500 -0.360) 0.681 12.327 ( 0.524 -0.908 2.539) 2.747 12.642 ( 1.728 -2.992 -2.039) 4.012 ======================= Grid point 210 (35/84) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -3.600 -6.235 -1.070) 7.279 2.109 ( 10.178 17.628 -2.977) 20.572 2.272 ( 10.123 17.534 7.191) 21.486 2.848 ( 1.549 2.684 -2.567) 4.024 3.321 ( 11.192 19.385 0.535) 22.390 3.973 ( -6.643 -11.507 -6.079) 14.612 4.204 ( 0.854 1.480 24.647) 24.706 5.147 ( -2.175 -3.767 -0.448) 4.373 5.326 ( 4.152 7.192 3.334) 8.949 5.456 ( 7.845 13.588 -0.796) 15.711 6.335 ( 12.233 21.189 0.365) 24.470 6.903 ( 6.362 11.018 -6.777) 14.415 8.070 ( -0.592 -1.025 7.295) 7.390 8.540 ( -0.051 -0.089 1.463) 1.467 12.349 ( -1.217 -2.107 0.328) 2.455 12.374 ( -1.519 -2.631 0.320) 3.055 12.549 ( -0.311 -0.539 1.319) 1.459 12.946 ( -4.521 -7.830 -5.215) 10.438 ======================= Grid point 211 (36/84) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -4.967 -0.147 6.253) 7.987 2.436 ( 11.215 8.087 -2.990) 14.147 2.612 ( 8.048 15.654 4.569) 18.185 2.902 ( 1.827 1.755 0.319) 2.553 3.637 ( 7.737 8.954 -5.098) 12.885 3.735 ( -7.006 -9.706 -3.186) 12.387 4.248 ( 2.175 1.722 15.790) 16.032 5.016 ( -4.821 -6.884 -3.036) 8.936 5.536 ( 4.637 15.816 2.249) 16.634 5.739 ( 5.073 17.344 -1.170) 18.109 6.751 ( 13.876 13.123 1.523) 19.159 7.182 ( 12.756 9.558 -4.276) 16.503 8.060 ( -0.238 0.544 6.997) 7.022 8.532 ( -0.089 -1.320 1.492) 1.994 12.296 ( -2.728 -1.437 0.593) 3.140 12.320 ( -1.350 -2.607 0.326) 2.954 12.511 ( -3.110 -1.232 0.926) 3.471 12.773 ( -3.840 -10.016 -2.832) 11.094 ======================= Grid point 212 (37/84) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -4.954 5.804 13.250) 15.290 2.664 ( 9.833 0.080 -2.256) 10.089 2.863 ( 3.490 13.251 3.071) 14.043 2.942 ( 1.196 0.689 2.412) 2.779 3.536 ( -5.560 -5.804 -2.542) 8.429 3.796 ( 4.408 0.995 -9.026) 10.094 4.321 ( 4.257 1.803 8.872) 10.005 4.851 ( -5.541 -7.136 -3.312) 9.623 5.778 ( 2.202 17.937 2.039) 18.186 5.963 ( -2.140 20.529 -0.808) 20.656 7.067 ( 10.830 5.173 2.459) 12.251 7.511 ( 15.550 2.999 -3.661) 16.255 8.070 ( -0.391 2.269 6.913) 7.286 8.513 ( 0.389 -2.654 1.384) 3.018 12.235 ( -2.804 -0.320 0.942) 2.975 12.274 ( -1.144 -2.012 0.077) 2.316 12.415 ( -5.144 -2.388 1.175) 5.792 12.633 ( -0.702 -8.845 -1.787) 9.051 ======================= Grid point 213 (38/84) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -5.443 9.092 17.417) 20.387 2.785 ( 7.276 -6.287 -1.596) 9.748 2.955 ( -0.107 0.462 3.325) 3.359 3.001 ( -2.303 10.926 2.508) 11.444 3.428 ( -2.008 -1.934 -3.008) 4.101 3.840 ( 2.739 -3.463 -10.849) 11.713 4.428 ( 4.963 1.086 4.917) 7.070 4.692 ( -3.811 -5.656 -2.193) 7.165 5.947 ( -3.415 15.620 1.688) 16.078 6.073 ( -9.679 21.531 -0.327) 23.609 7.233 ( 5.600 -1.394 2.875) 6.447 7.737 ( 10.181 -5.452 -4.011) 12.226 8.085 ( -1.289 3.229 7.065) 7.874 8.497 ( 1.418 -3.400 1.235) 3.885 12.200 ( -1.763 1.548 0.786) 2.475 12.242 ( -0.375 -1.261 0.109) 1.320 12.318 ( -1.899 -2.525 1.882) 3.678 12.566 ( 1.611 -5.994 -1.631) 6.417 ======================= Grid point 224 (39/84) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 1.858 3.218 8.975) 9.714 2.560 ( 2.267 3.926 -2.678) 5.265 2.906 ( 7.472 12.942 3.266) 15.297 2.935 ( 0.821 1.422 3.090) 3.500 3.557 ( -4.194 -7.265 -2.341) 8.709 3.756 ( 1.494 2.587 -6.945) 7.560 4.291 ( 1.596 2.765 9.511) 10.033 4.863 ( -4.589 -7.949 -3.745) 9.913 5.859 ( 8.853 15.334 2.794) 17.925 6.119 ( 10.581 18.327 -1.422) 21.210 6.982 ( 5.297 9.174 1.898) 10.762 7.366 ( 4.641 8.039 -3.090) 9.783 8.087 ( 1.201 2.080 6.178) 6.628 8.493 ( -1.354 -2.345 1.545) 3.117 12.264 ( -1.075 -1.861 0.496) 2.206 12.268 ( -1.195 -2.070 0.997) 2.589 12.476 ( -1.471 -2.548 -0.122) 2.944 12.566 ( -5.344 -9.256 -1.076) 10.741 ======================= Grid point 225 (40/84) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -1.672 10.072 10.226) 14.451 2.602 ( 4.148 -5.908 -1.000) 7.288 2.958 ( 0.427 0.815 3.702) 3.814 3.131 ( 2.621 12.707 2.172) 13.155 3.444 ( -2.510 -3.189 -2.481) 4.757 3.758 ( 0.707 -4.605 -6.816) 8.256 4.367 ( 3.605 2.839 4.824) 6.658 4.701 ( -4.525 -7.311 -2.737) 9.024 6.133 ( 2.713 16.198 3.498) 16.792 6.433 ( -0.861 23.958 -1.296) 24.008 7.119 ( 4.936 0.022 1.671) 5.211 7.497 ( 7.867 -4.594 -3.289) 9.685 8.136 ( 0.356 4.064 5.476) 6.829 8.443 ( -0.308 -4.126 1.666) 4.461 12.229 ( -0.850 -0.557 0.928) 1.376 12.240 ( -0.469 -0.794 0.763) 1.196 12.363 ( -6.200 -2.766 0.416) 6.802 12.466 ( 2.002 -6.785 -0.949) 7.137 ======================= Grid point 226 (41/84) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -6.821 11.815 10.533) 17.236 2.605 ( 6.025 -10.435 -0.047) 12.049 2.966 ( -0.265 0.459 3.550) 3.589 3.228 ( -6.155 10.660 1.754) 12.434 3.404 ( 0.298 -0.515 -2.722) 2.787 3.730 ( 3.919 -6.789 -6.366) 10.098 4.440 ( -0.088 0.152 2.607) 2.613 4.596 ( 1.923 -3.332 -1.659) 4.190 6.246 ( -7.331 12.698 3.817) 15.152 6.550 ( -13.472 23.334 -1.091) 26.965 7.163 ( 2.778 -4.812 1.345) 5.717 7.543 ( 7.434 -12.876 -3.547) 15.286 8.164 ( -2.454 4.251 5.183) 7.138 8.415 ( 2.508 -4.344 1.737) 5.308 12.220 ( 0.434 -0.752 0.731) 1.135 12.243 ( -1.282 2.221 0.454) 2.605 12.275 ( 0.644 -1.116 1.454) 1.943 12.450 ( 2.984 -5.168 -1.160) 6.079 ======================= Grid point 239 (42/84) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 5.794 10.035 6.376) 13.226 2.443 ( -4.936 -8.549 1.902) 10.053 2.971 ( 0.206 0.357 3.577) 3.601 3.370 ( 5.442 9.427 -0.015) 10.885 3.404 ( -0.129 -0.224 -2.114) 2.130 3.624 ( -4.407 -7.633 -3.368) 9.435 4.440 ( 2.363 4.092 1.492) 4.956 4.562 ( -3.366 -5.830 -1.251) 6.847 6.396 ( 4.563 7.903 5.536) 10.673 6.882 ( 10.268 17.784 -1.700) 20.606 7.089 ( -0.978 -1.693 0.090) 1.957 7.329 ( -6.160 -10.669 -3.266) 12.745 8.227 ( 2.530 4.382 3.929) 6.406 8.351 ( -2.541 -4.401 2.363) 5.605 12.212 ( -0.314 -0.543 0.932) 1.124 12.250 ( 0.798 1.383 1.066) 1.920 12.299 ( -1.836 -3.180 0.683) 3.735 12.378 ( -1.067 -1.848 -1.090) 2.397 ======================= Grid point 362 (43/84) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.000 0.000 29.965) 29.965 1.416 ( 0.000 -0.000 29.965) 29.965 1.971 ( 0.000 0.000 44.277) 44.277 2.423 ( 0.000 0.000 -17.074) 17.074 2.423 ( 0.000 0.000 -17.074) 17.074 3.682 ( -0.000 -0.000 -36.872) 36.872 4.932 ( 0.000 0.000 1.589) 1.589 4.932 ( -0.000 0.000 1.589) 1.589 4.965 ( 0.000 0.000 0.033) 0.033 4.965 ( 0.000 0.000 0.033) 0.033 6.177 ( 0.000 0.000 20.394) 20.394 6.755 ( 0.000 0.000 -7.083) 7.083 8.562 ( -0.000 0.000 2.112) 2.112 8.608 ( -0.000 -0.000 -0.109) 0.109 12.464 ( -0.000 -0.000 0.585) 0.585 12.464 ( -0.000 0.000 0.585) 0.585 12.485 ( -0.000 -0.000 -0.290) 0.290 12.485 ( 0.000 -0.000 -0.290) 0.290 ======================= Grid point 363 (44/84) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 0.039 0.022 26.750) 26.750 1.540 ( 9.926 5.731 26.055) 28.465 2.309 ( 7.385 4.264 10.449) 13.487 2.327 ( 7.187 4.149 7.829) 11.409 2.457 ( 2.749 1.587 -15.969) 16.281 3.755 ( 4.892 2.824 -31.956) 32.451 4.933 ( 0.978 0.565 2.739) 2.963 4.956 ( 0.387 0.223 8.544) 8.556 5.020 ( 3.817 2.204 -1.056) 4.533 5.098 ( 12.517 7.227 -0.327) 14.458 6.067 ( -8.974 -5.181 18.868) 21.526 6.608 ( -10.026 -5.789 -6.590) 13.322 8.485 ( -7.519 -4.341 5.502) 10.279 8.554 ( -0.519 -0.300 1.185) 1.328 12.453 ( -0.909 -0.525 0.591) 1.205 12.475 ( -0.841 -0.485 -0.358) 1.035 12.501 ( 2.737 1.580 1.678) 3.578 12.645 ( 10.257 5.922 -6.969) 13.741 ======================= Grid point 364 (45/84) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 13.332 7.697 11.684) 19.327 1.841 ( 14.628 8.446 18.370) 24.955 2.129 ( -6.903 -3.985 -13.254) 15.466 2.547 ( 4.758 2.747 -13.084) 14.191 2.848 ( 21.041 12.148 23.509) 33.808 3.851 ( 2.432 1.404 -22.839) 23.011 4.935 ( -2.843 -1.641 23.910) 24.134 4.990 ( 3.832 2.212 4.018) 5.977 5.133 ( 5.695 3.288 -2.251) 6.950 5.489 ( 15.359 8.867 -6.131) 18.765 5.809 ( -7.902 -4.562 17.560) 19.789 6.444 ( -1.019 -0.588 -12.221) 12.278 8.347 ( -3.856 -2.226 9.170) 10.193 8.548 ( 0.117 0.068 -0.227) 0.264 12.422 ( -1.728 -0.998 0.501) 2.057 12.443 ( -1.864 -1.076 -0.395) 2.189 12.569 ( 2.546 1.470 3.499) 4.570 12.838 ( 4.963 2.865 -10.307) 11.793 ======================= Grid point 365 (46/84) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 12.100 6.986 2.331) 14.165 2.064 ( 4.853 2.802 -4.991) 7.504 2.192 ( 14.432 8.332 11.504) 20.250 2.671 ( 5.493 3.171 -9.452) 11.383 3.270 ( 14.305 8.259 11.614) 20.192 3.848 ( -2.889 -1.668 -13.878) 14.273 4.809 ( -7.322 -4.227 25.255) 26.633 5.113 ( 6.535 3.773 4.517) 8.794 5.283 ( 6.819 3.937 -2.847) 8.372 5.342 ( -14.511 -8.378 0.206) 16.757 6.171 ( 25.241 14.573 3.881) 29.403 6.604 ( 13.775 7.953 -12.778) 20.403 8.288 ( -1.470 -0.849 10.499) 10.635 8.557 ( 0.531 0.307 -0.979) 1.155 12.369 ( -2.836 -1.637 0.509) 3.314 12.392 ( -2.368 -1.367 -0.476) 2.775 12.602 ( 0.033 0.019 4.399) 4.399 12.877 ( -1.180 -0.681 -8.349) 8.460 ======================= Grid point 366 (47/84) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 4.426 2.556 11.668) 12.738 2.394 ( 16.928 9.773 -4.994) 20.174 2.500 ( 11.291 6.519 6.719) 14.667 2.796 ( 4.886 2.821 -6.132) 8.332 3.514 ( 6.283 3.628 0.806) 7.300 3.715 ( -8.051 -4.648 -6.443) 11.311 4.634 ( -6.455 -3.727 16.277) 17.903 5.039 ( -10.625 -6.134 -3.940) 12.885 5.288 ( 7.917 4.571 4.036) 9.993 5.445 ( 6.608 3.815 -2.751) 8.111 6.746 ( 22.232 12.835 3.613) 25.924 7.027 ( 20.476 11.822 -8.583) 25.154 8.266 ( -0.589 -0.340 11.314) 11.334 8.567 ( 0.231 0.134 -1.333) 1.360 12.294 ( -3.321 -1.917 0.909) 3.941 12.334 ( -2.497 -1.441 -0.815) 2.996 12.570 ( -2.657 -1.534 4.501) 5.447 12.806 ( -4.286 -2.475 -5.997) 7.776 ======================= Grid point 367 (48/84) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 5.702 3.292 23.724) 24.621 2.716 ( 6.909 3.989 3.922) 8.890 2.760 ( 13.526 7.809 -3.093) 15.921 2.894 ( 3.285 1.897 -3.776) 5.352 3.497 ( -8.842 -5.105 -4.422) 11.127 3.578 ( -0.990 -0.571 -9.127) 9.198 4.541 ( -1.189 -0.687 8.475) 8.585 4.834 ( -7.114 -4.107 -5.248) 9.748 5.468 ( 6.921 3.996 2.787) 8.464 5.580 ( 4.546 2.625 -2.041) 5.632 7.189 ( 14.861 8.580 5.823) 18.121 7.490 ( 17.155 9.905 -7.341) 21.126 8.258 ( -0.095 -0.055 11.652) 11.652 8.568 ( -0.083 -0.048 -1.563) 1.566 12.222 ( -2.605 -1.504 1.344) 3.295 12.278 ( -2.090 -1.207 -1.090) 2.648 12.492 ( -3.519 -2.032 4.471) 6.041 12.698 ( -4.399 -2.540 -4.556) 6.823 ======================= Grid point 368 (49/84) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 2.804 1.619 32.329) 32.490 2.824 ( 2.295 1.325 2.687) 3.774 2.947 ( 1.149 0.663 -2.597) 2.916 3.006 ( 6.371 3.679 3.591) 8.187 3.331 ( -4.262 -2.460 -6.596) 8.229 3.523 ( -2.411 -1.392 -19.524) 19.722 4.564 ( 2.432 1.404 3.168) 4.233 4.694 ( -4.620 -2.667 -3.192) 6.217 5.593 ( 3.246 1.874 1.349) 3.983 5.648 ( 1.130 0.652 -0.990) 1.638 7.429 ( 5.207 3.006 7.407) 9.540 7.780 ( 6.621 3.823 -7.771) 10.901 8.258 ( 0.045 0.026 11.798) 11.798 8.566 ( -0.035 -0.020 -1.657) 1.657 12.178 ( -0.976 -0.564 1.572) 1.935 12.242 ( -0.839 -0.485 -1.184) 1.530 12.426 ( -1.631 -0.942 4.498) 4.877 12.620 ( -1.878 -1.085 -3.935) 4.494 ======================= Grid point 376 (50/84) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 5.811 10.064 15.757) 19.579 1.752 ( 7.935 13.743 19.945) 25.488 2.179 ( -4.311 -7.468 -14.632) 16.984 2.521 ( 2.662 4.612 -13.787) 14.780 2.709 ( 12.774 22.125 26.896) 37.096 3.832 ( 2.036 3.526 -25.273) 25.598 4.927 ( -0.597 -1.035 18.055) 18.094 5.020 ( 2.162 3.745 1.719) 4.654 5.074 ( 2.860 4.953 2.774) 6.357 5.373 ( 10.241 17.738 -4.147) 20.898 5.880 ( -6.632 -11.487 17.074) 21.621 6.460 ( -3.131 -5.423 -10.327) 12.077 8.374 ( -2.864 -4.961 8.595) 10.329 8.547 ( -0.082 -0.143 0.091) 0.188 12.434 ( -0.821 -1.421 0.574) 1.739 12.456 ( -0.794 -1.376 -0.298) 1.617 12.553 ( 1.675 2.901 2.881) 4.418 12.797 ( 3.816 6.610 -10.180) 12.723 ======================= Grid point 377 (51/84) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 12.512 13.304 3.234) 18.548 1.979 ( 3.598 -0.797 -1.034) 3.827 2.149 ( 5.653 11.625 6.593) 14.511 2.636 ( 4.031 5.759 -9.969) 12.198 3.137 ( 12.940 14.651 15.896) 25.195 3.863 ( -0.650 -0.801 -16.786) 16.817 4.854 ( -4.044 -5.740 26.010) 26.941 5.107 ( 2.147 7.258 3.129) 8.190 5.224 ( 5.957 6.707 -1.002) 9.026 5.475 ( -9.309 -9.396 -0.251) 13.229 5.949 ( 17.071 17.791 6.776) 25.571 6.491 ( 7.069 6.365 -13.653) 16.640 8.301 ( -1.534 -1.983 10.043) 10.351 8.551 ( 0.353 0.172 -0.802) 0.893 12.396 ( -1.775 -1.565 0.523) 2.424 12.417 ( -1.883 -1.554 -0.311) 2.461 12.598 ( 0.754 0.963 3.854) 4.044 12.869 ( 0.637 -0.400 -9.088) 9.119 ======================= Grid point 378 (52/84) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 2.982 1.954 4.562) 5.790 2.172 ( 16.613 7.790 -4.782) 18.961 2.442 ( 8.362 14.331 8.549) 18.665 2.771 ( 3.927 6.348 -5.796) 9.451 3.440 ( 8.072 7.692 5.220) 12.311 3.782 ( -5.165 -4.946 -8.804) 11.343 4.693 ( -5.886 -6.526 19.765) 21.631 5.121 ( -7.197 -9.198 -2.114) 11.869 5.301 ( 0.922 11.311 3.130) 11.773 5.427 ( 4.643 9.971 -2.194) 11.216 6.494 ( 21.645 16.149 3.308) 27.207 6.809 ( 16.713 11.778 -9.853) 22.696 8.269 ( -0.584 -0.921 10.861) 10.916 8.558 ( 0.451 -0.284 -1.217) 1.329 12.337 ( -3.067 -1.395 0.632) 3.428 12.362 ( -2.349 -1.617 -0.410) 2.881 12.590 ( -1.492 -1.346 3.985) 4.463 12.825 ( -2.226 -4.545 -6.517) 8.251 ======================= Grid point 379 (53/84) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 5.567 2.269 15.722) 16.832 2.534 ( 16.074 3.983 -6.061) 17.635 2.699 ( 5.181 12.005 5.791) 14.300 2.896 ( 2.772 6.354 -1.953) 7.202 3.573 ( 0.437 1.352 -5.026) 5.223 3.600 ( -6.939 -5.677 -3.789) 9.733 4.555 ( -2.854 -3.610 11.389) 12.284 4.900 ( -6.687 -7.141 -5.379) 11.164 5.484 ( 2.778 14.150 3.114) 14.753 5.605 ( 2.003 12.021 -2.074) 12.362 6.987 ( 17.945 10.193 4.578) 21.140 7.258 ( 19.411 9.927 -7.178) 22.953 8.257 ( -0.082 -0.336 11.194) 11.199 8.558 ( 0.347 -1.034 -1.413) 1.785 12.266 ( -3.460 -0.850 1.008) 3.703 12.304 ( -2.285 -1.487 -0.679) 2.810 12.524 ( -3.131 -2.916 3.915) 5.799 12.720 ( -2.958 -5.800 -4.647) 7.999 ======================= Grid point 380 (54/84) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 5.266 1.010 24.941) 25.511 2.794 ( 11.442 -1.946 -4.883) 12.592 2.864 ( 0.788 9.811 4.650) 10.886 2.997 ( 1.962 4.977 2.243) 5.801 3.400 ( -6.724 -4.013 -4.552) 9.058 3.568 ( -2.652 -0.036 -13.986) 14.235 4.528 ( 1.821 -0.677 5.382) 5.722 4.737 ( -4.716 -5.208 -4.503) 8.345 5.656 ( -0.211 13.938 1.841) 14.061 5.726 ( -2.417 11.660 -1.143) 11.963 7.317 ( 10.857 3.558 6.460) 13.125 7.633 ( 13.687 3.552 -7.219) 15.877 8.258 ( 0.128 0.173 11.174) 11.176 8.552 ( 0.551 -1.499 -1.482) 2.179 12.207 ( -2.481 -0.015 1.309) 2.805 12.256 ( -1.510 -0.906 -0.859) 1.959 12.440 ( -2.320 -2.982 4.089) 5.568 12.622 ( -1.605 -4.696 -3.809) 6.256 ======================= Grid point 381 (55/84) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 1.174 -2.034 28.918) 29.013 2.885 ( 3.473 -6.016 -4.192) 8.113 2.923 ( -4.297 7.442 4.770) 9.829 3.049 ( -0.191 0.331 5.936) 5.949 3.313 ( -0.321 0.557 -6.479) 6.511 3.534 ( -1.234 2.137 -19.339) 19.496 4.567 ( 0.956 -1.657 2.062) 2.812 4.645 ( 0.835 -1.446 -2.477) 2.987 5.740 ( -6.901 11.952 0.529) 13.812 5.752 ( -5.409 9.369 0.013) 10.819 7.432 ( 1.567 -2.715 7.219) 7.870 7.777 ( 2.403 -4.163 -7.626) 9.014 8.261 ( -0.149 0.258 11.157) 11.160 8.550 ( 0.900 -1.560 -1.475) 2.328 12.184 ( -0.618 1.070 1.403) 1.870 12.238 ( -0.017 0.029 -0.908) 0.909 12.401 ( 0.815 -1.412 4.232) 4.535 12.582 ( 1.481 -2.565 -3.604) 4.665 ======================= Grid point 391 (56/84) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 0.311 0.539 0.311) 0.696 2.034 ( 8.718 15.101 -3.630) 17.811 2.449 ( 8.823 15.282 9.045) 19.829 2.770 ( 4.060 7.033 -5.058) 9.567 3.405 ( 6.273 10.865 6.998) 14.365 3.802 ( -3.104 -5.376 -9.617) 11.446 4.710 ( -4.482 -7.763 20.808) 22.657 5.133 ( -4.853 -8.406 -1.539) 9.828 5.385 ( 3.637 6.299 1.808) 7.495 5.433 ( 7.276 12.603 -1.281) 14.609 6.372 ( 12.698 21.993 3.676) 25.660 6.714 ( 8.576 14.854 -10.355) 20.036 8.269 ( -0.643 -1.113 10.577) 10.654 8.552 ( -0.079 -0.137 -1.183) 1.193 12.359 ( -1.207 -2.090 0.551) 2.475 12.377 ( -1.328 -2.299 -0.078) 2.656 12.597 ( -0.708 -1.226 3.323) 3.612 12.816 ( -2.677 -4.637 -6.497) 8.419 ======================= Grid point 392 (57/84) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 2.832 3.774 8.466) 9.692 2.335 ( 11.412 7.566 -6.411) 15.119 2.738 ( 6.459 14.045 6.766) 16.875 2.909 ( 3.376 6.538 -0.229) 7.362 3.564 ( 2.903 4.103 -1.655) 5.291 3.652 ( -5.866 -7.459 -4.395) 10.458 4.565 ( -3.475 -5.488 13.124) 14.643 4.927 ( -5.914 -9.033 -5.332) 12.042 5.594 ( 4.563 16.126 3.000) 17.026 5.705 ( 5.302 16.911 -2.021) 17.838 6.806 ( 14.655 13.897 3.862) 20.562 7.060 ( 13.789 11.970 -6.866) 19.508 8.255 ( -0.108 -0.329 10.528) 10.534 8.543 ( -0.136 -1.255 -1.274) 1.793 12.310 ( -2.246 -1.396 0.663) 2.727 12.326 ( -1.972 -1.879 0.098) 2.726 12.546 ( -2.622 -2.851 2.466) 4.592 12.698 ( -2.933 -7.544 -4.034) 9.044 ======================= Grid point 393 (58/84) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 3.814 3.906 15.663) 16.588 2.576 ( 10.916 0.494 -6.244) 12.585 2.956 ( 2.705 12.540 5.357) 13.902 3.011 ( 1.754 4.159 3.532) 5.731 3.470 ( -6.291 -5.602 -3.107) 8.978 3.600 ( -0.711 0.346 -9.037) 9.071 4.494 ( 0.066 -2.318 7.241) 7.604 4.755 ( -4.431 -6.837 -5.446) 9.800 5.832 ( 1.119 18.917 2.892) 19.169 5.937 ( -1.173 20.176 -1.708) 20.282 7.145 ( 12.218 4.875 4.919) 14.044 7.405 ( 14.760 3.885 -6.138) 16.451 8.258 ( 0.234 0.551 9.942) 9.960 8.524 ( 0.193 -2.318 -1.111) 2.578 12.256 ( -2.692 -0.197 0.927) 2.854 12.275 ( -1.768 -1.313 -0.034) 2.202 12.454 ( -3.454 -3.776 2.514) 5.702 12.582 ( -1.061 -7.318 -2.908) 7.946 ======================= Grid point 394 (59/84) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 1.654 1.853 20.048) 20.202 2.719 ( 7.530 -5.408 -5.144) 10.602 3.054 ( 0.210 1.247 5.736) 5.874 3.084 ( -2.172 10.890 5.511) 12.397 3.341 ( -3.266 -1.806 -4.852) 6.121 3.578 ( -1.461 0.551 -13.350) 13.441 4.510 ( 2.934 -1.077 2.914) 4.273 4.631 ( -2.390 -4.849 -3.257) 6.311 5.991 ( -5.077 17.576 2.198) 18.426 6.060 ( -8.613 20.715 -0.914) 22.453 7.326 ( 6.779 -2.714 5.852) 9.358 7.621 ( 9.365 -4.845 -6.718) 12.502 8.269 ( -0.097 0.985 9.358) 9.411 8.508 ( 1.075 -2.803 -0.872) 3.126 12.219 ( -1.851 1.161 0.918) 2.370 12.242 ( -0.722 -0.450 -0.141) 0.862 12.374 ( -0.772 -3.241 3.316) 4.701 12.518 ( 1.141 -5.216 -2.878) 6.066 ======================= Grid point 405 (60/84) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 3.141 5.441 11.290) 12.920 2.471 ( 3.200 5.542 -5.791) 8.631 3.000 ( 6.559 11.361 5.033) 14.051 3.017 ( 2.171 3.760 4.132) 5.994 3.498 ( -4.062 -7.036 -2.626) 8.538 3.606 ( 0.162 0.281 -6.989) 6.996 4.481 ( -1.473 -2.551 7.975) 8.502 4.759 ( -4.283 -7.419 -5.793) 10.342 5.933 ( 9.429 16.331 3.886) 19.254 6.076 ( 10.447 18.094 -2.584) 21.053 7.046 ( 5.317 9.209 4.122) 11.405 7.274 ( 4.944 8.563 -5.405) 11.269 8.259 ( 0.434 0.751 9.259) 9.299 8.508 ( -1.160 -2.010 -0.891) 2.486 12.278 ( -0.946 -1.639 0.752) 2.037 12.288 ( -0.982 -1.701 0.709) 2.088 12.479 ( -2.157 -3.736 0.567) 4.351 12.537 ( -4.305 -7.457 -1.635) 8.764 ======================= Grid point 406 (61/84) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 1.723 5.582 12.458) 13.760 2.556 ( 4.634 -2.581 -3.769) 6.508 3.062 ( 0.357 1.136 5.821) 5.941 3.194 ( 2.608 10.372 3.163) 11.153 3.379 ( -3.338 -2.986 -2.712) 5.236 3.590 ( -0.788 -1.423 -8.597) 8.749 4.462 ( 1.089 -0.732 3.936) 4.149 4.625 ( -3.095 -5.769 -4.104) 7.726 6.225 ( 2.060 18.735 4.817) 19.454 6.391 ( 0.032 23.048 -2.649) 23.200 7.178 ( 5.407 -1.638 3.940) 6.888 7.402 ( 7.091 -4.240 -5.429) 9.886 8.282 ( 0.428 1.744 7.545) 7.756 8.467 ( -0.330 -3.180 -0.088) 3.198 12.249 ( -0.806 -0.705 0.908) 1.404 12.259 ( -1.191 0.148 0.793) 1.439 12.378 ( -3.967 -3.507 1.039) 5.396 12.440 ( 0.852 -6.145 -1.511) 6.385 ======================= Grid point 407 (62/84) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -2.432 4.213 12.652) 13.555 2.583 ( 4.216 -7.302 -2.580) 8.818 3.068 ( -0.244 0.423 5.875) 5.896 3.289 ( -4.862 8.420 4.105) 10.554 3.321 ( 0.083 -0.143 -5.026) 5.029 3.571 ( 0.855 -1.481 -8.190) 8.367 4.484 ( 0.775 -1.343 1.455) 2.127 4.552 ( 1.512 -2.618 -2.266) 3.778 6.346 ( -9.266 16.048 5.153) 19.234 6.514 ( -12.729 22.047 -2.402) 25.571 7.215 ( 4.306 -7.458 3.724) 9.383 7.442 ( 6.949 -12.036 -5.749) 15.041 8.298 ( -1.012 1.753 6.660) 6.961 8.444 ( 1.822 -3.157 0.433) 3.671 12.238 ( -0.004 0.006 0.843) 0.843 12.252 ( -1.135 1.966 0.297) 2.290 12.317 ( 1.148 -1.989 2.388) 3.313 12.417 ( 2.625 -4.546 -1.986) 5.612 ======================= Grid point 420 (63/84) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 3.220 5.577 7.462) 9.856 2.476 ( -2.662 -4.610 0.603) 5.357 3.073 ( 0.094 0.162 5.805) 5.808 3.318 ( 0.113 0.196 -4.672) 4.678 3.398 ( 3.350 5.802 1.515) 6.868 3.537 ( -2.075 -3.594 -4.422) 6.065 4.467 ( 0.703 1.218 1.036) 1.747 4.527 ( -2.108 -3.652 -1.960) 4.650 6.547 ( 6.164 10.676 8.213) 14.813 6.826 ( 10.112 17.514 -3.832) 20.583 7.101 ( -2.458 -4.257 1.224) 5.066 7.240 ( -6.109 -10.582 -4.766) 13.115 8.326 ( 1.358 2.352 4.781) 5.498 8.401 ( -1.711 -2.964 1.693) 3.818 12.239 ( -0.122 -0.211 1.576) 1.595 12.273 ( 0.738 1.278 0.874) 1.716 12.315 ( -1.546 -2.678 0.701) 3.170 12.349 ( -1.341 -2.323 -1.500) 3.074 ======================= Grid point 543 (64/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 0.000 -0.000 -24.101) 24.101 1.988 ( -0.000 0.000 -24.101) 24.101 1.988 ( -0.000 0.000 24.101) 24.101 1.988 ( -0.000 0.000 24.101) 24.101 2.866 ( 0.000 -0.000 -40.598) 40.598 2.866 ( 0.000 -0.000 40.598) 40.598 4.958 ( 0.000 0.000 -0.804) 0.804 4.958 ( 0.000 0.000 -0.804) 0.804 4.958 ( 0.000 -0.000 0.804) 0.804 4.958 ( 0.000 0.000 0.804) 0.804 6.538 ( 0.000 -0.000 -13.713) 13.713 6.538 ( 0.000 0.000 13.713) 13.713 8.597 ( -0.000 0.000 -1.079) 1.079 8.597 ( -0.000 -0.000 1.079) 1.079 12.476 ( -0.000 -0.000 -0.502) 0.502 12.476 ( 0.000 0.000 -0.502) 0.502 12.476 ( 0.000 0.000 0.502) 0.502 12.476 ( -0.000 0.000 0.502) 0.502 ======================= Grid point 545 (65/84) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -5.966 -3.445 -23.757) 24.736 1.883 ( -5.966 -3.445 23.757) 24.736 2.053 ( 5.334 3.079 -22.091) 22.933 2.053 ( 5.334 3.079 22.091) 22.933 3.056 ( 12.908 7.452 -34.293) 37.392 3.056 ( 12.908 7.452 34.293) 37.392 4.986 ( 2.423 1.399 -2.119) 3.510 4.986 ( 2.423 1.399 2.119) 3.510 5.066 ( 8.816 5.090 -2.963) 10.602 5.066 ( 8.816 5.090 2.963) 10.602 6.404 ( -10.462 -6.040 -12.898) 17.672 6.404 ( -10.462 -6.040 12.898) 17.672 8.554 ( -2.851 -1.646 -1.410) 3.581 8.554 ( -2.851 -1.646 1.410) 3.581 12.466 ( -0.903 -0.521 -0.547) 1.177 12.466 ( -0.903 -0.521 0.547) 1.177 12.548 ( 5.200 3.002 -3.017) 6.720 12.548 ( 5.200 3.002 3.017) 6.720 ======================= Grid point 547 (66/84) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 1.240 0.716 -15.775) 15.840 1.814 ( 1.240 0.716 15.775) 15.840 2.224 ( 8.723 5.036 -17.248) 19.973 2.224 ( 8.723 5.036 17.248) 19.973 3.355 ( 11.070 6.391 -24.079) 27.261 3.355 ( 11.070 6.391 24.079) 27.261 5.072 ( 4.771 2.754 -3.546) 6.551 5.072 ( 4.771 2.754 3.546) 6.551 5.302 ( 7.197 4.155 -12.207) 14.767 5.302 ( 7.197 4.155 12.207) 14.767 6.156 ( -5.839 -3.371 -15.139) 16.572 6.156 ( -5.839 -3.371 15.139) 16.572 8.498 ( -1.575 -0.909 -4.798) 5.131 8.498 ( -1.575 -0.909 4.798) 5.131 12.433 ( -1.826 -1.054 -0.518) 2.171 12.433 ( -1.826 -1.054 0.518) 2.171 12.668 ( 4.054 2.341 -6.085) 7.677 12.668 ( 4.054 2.341 6.085) 7.677 ======================= Grid point 549 (67/84) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 9.635 5.563 -5.352) 12.346 1.949 ( 9.635 5.563 5.352) 12.346 2.443 ( 9.426 5.442 -11.806) 16.058 2.443 ( 9.426 5.442 11.806) 16.058 3.548 ( 5.071 2.928 -14.180) 15.341 3.548 ( 5.071 2.928 14.180) 15.341 5.208 ( 6.619 3.821 -4.196) 8.718 5.208 ( 6.619 3.821 4.196) 8.718 5.213 ( -12.442 -7.184 -12.776) 19.226 5.213 ( -12.442 -7.184 12.776) 19.226 6.338 ( 19.037 10.991 -11.359) 24.743 6.338 ( 19.037 10.991 11.359) 24.743 8.478 ( -0.299 -0.173 -6.695) 6.704 8.478 ( -0.299 -0.173 6.695) 6.704 12.381 ( -2.605 -1.504 -0.568) 3.061 12.381 ( -2.605 -1.504 0.568) 3.061 12.718 ( 0.086 0.050 -6.576) 6.577 12.718 ( 0.086 0.050 6.576) 6.577 ======================= Grid point 551 (68/84) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 13.617 7.862 -9.951) 18.608 2.233 ( 13.617 7.862 9.951) 18.608 2.651 ( 7.887 4.554 -7.337) 11.695 2.651 ( 7.887 4.554 7.337) 11.695 3.585 ( -2.083 -1.203 -5.360) 5.875 3.585 ( -2.083 -1.203 5.360) 5.875 4.904 ( -11.584 -6.688 -9.329) 16.307 4.904 ( -11.584 -6.688 9.329) 16.307 5.374 ( 7.139 4.122 -3.891) 9.116 5.374 ( 7.139 4.122 3.891) 9.116 6.858 ( 22.519 13.002 -6.956) 26.918 6.858 ( 22.519 13.002 6.956) 26.918 8.475 ( -0.109 -0.063 -7.572) 7.573 8.475 ( -0.109 -0.063 7.572) 7.573 12.315 ( -2.878 -1.661 -0.995) 3.469 12.315 ( -2.878 -1.661 0.995) 3.469 12.680 ( -3.024 -1.746 -5.800) 6.770 12.680 ( -3.024 -1.746 5.800) 6.770 ======================= Grid point 553 (69/84) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( 13.669 7.892 -16.188) 22.609 2.561 ( 13.669 7.892 16.188) 22.609 2.806 ( 5.056 2.919 -4.425) 7.326 2.806 ( 5.056 2.919 4.425) 7.326 3.459 ( -7.994 -4.615 -2.022) 9.449 3.459 ( -7.994 -4.615 2.022) 9.449 4.703 ( -5.509 -3.181 -7.018) 9.472 4.703 ( -5.509 -3.181 7.018) 9.472 5.528 ( 5.607 3.237 -2.779) 7.045 5.528 ( 5.607 3.237 2.779) 7.045 7.331 ( 16.554 9.557 -7.418) 20.504 7.331 ( 16.554 9.557 7.418) 20.504 8.472 ( -0.103 -0.060 -7.738) 7.739 8.472 ( -0.103 -0.060 7.738) 7.739 12.252 ( -2.306 -1.331 -1.403) 3.009 12.252 ( -2.306 -1.331 1.403) 3.009 12.595 ( -3.719 -2.147 -5.101) 6.668 12.595 ( -3.719 -2.147 5.101) 6.668 ======================= Grid point 555 (70/84) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 9.790 5.652 -23.554) 26.127 2.852 ( 9.790 5.652 23.554) 26.127 2.886 ( 1.722 0.994 -3.048) 3.639 2.886 ( 1.722 0.994 3.048) 3.639 3.249 ( -8.250 -4.763 -4.441) 10.511 3.249 ( -8.250 -4.763 4.441) 10.511 4.626 ( -1.429 -0.825 -3.023) 3.444 4.626 ( -1.429 -0.825 3.023) 3.444 5.623 ( 2.134 1.232 -1.345) 2.807 5.623 ( 2.134 1.232 1.345) 2.807 7.603 ( 6.009 3.469 -8.706) 11.133 7.603 ( 6.009 3.469 8.706) 11.133 8.471 ( 0.021 0.012 -7.591) 7.591 8.471 ( 0.021 0.012 7.591) 7.591 12.212 ( -0.889 -0.513 -1.587) 1.890 12.212 ( -0.889 -0.513 1.587) 1.890 12.526 ( -1.676 -0.968 -4.795) 5.171 12.526 ( -1.676 -0.968 4.795) 5.171 ======================= Grid point 571 (71/84) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -1.183 -2.050 -18.182) 18.336 1.805 ( -1.183 -2.050 18.182) 18.336 2.180 ( 5.119 8.866 -18.028) 20.732 2.180 ( 5.119 8.866 18.028) 20.732 3.281 ( 7.088 12.277 -26.897) 30.404 3.281 ( 7.088 12.277 26.897) 30.404 5.046 ( 2.540 4.399 -0.328) 5.090 5.046 ( 2.540 4.399 0.328) 5.090 5.243 ( 5.945 10.297 -8.465) 14.595 5.243 ( 5.945 10.297 8.465) 14.595 6.207 ( -5.963 -10.329 -13.752) 18.203 6.207 ( -5.963 -10.329 13.752) 18.203 8.509 ( -1.231 -2.131 -4.045) 4.735 8.509 ( -1.231 -2.131 4.045) 4.735 12.446 ( -0.816 -1.413 -0.559) 1.725 12.446 ( -0.816 -1.413 0.559) 1.725 12.638 ( 2.709 4.692 -5.419) 7.663 12.638 ( 2.709 4.692 5.419) 7.663 ======================= Grid point 573 (72/84) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 5.626 3.462 -7.345) 9.879 1.849 ( 5.626 3.462 7.345) 9.879 2.392 ( 6.851 10.772 -12.714) 18.018 2.392 ( 6.851 10.772 12.714) 18.018 3.497 ( 5.582 6.499 -17.663) 19.631 3.497 ( 5.582 6.499 17.663) 19.631 5.154 ( 3.239 3.656 -2.169) 5.344 5.154 ( 3.239 3.656 2.169) 5.344 5.318 ( -4.215 -2.882 -12.603) 13.598 5.318 ( -4.215 -2.882 12.603) 13.598 6.190 ( 9.216 9.153 -14.145) 19.204 6.190 ( 9.216 9.153 14.145) 19.204 8.480 ( -0.450 -0.788 -6.168) 6.235 8.480 ( -0.450 -0.788 6.168) 6.235 12.407 ( -1.872 -1.507 -0.538) 2.463 12.407 ( -1.872 -1.507 0.538) 2.463 12.706 ( 1.226 0.774 -6.389) 6.552 12.706 ( 1.226 0.774 6.389) 6.552 ======================= Grid point 575 (73/84) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 11.865 5.317 -5.699) 14.196 2.057 ( 11.865 5.317 5.699) 14.196 2.622 ( 5.956 11.274 -8.140) 15.127 2.622 ( 5.956 11.274 8.140) 15.127 3.593 ( 0.673 0.903 -8.665) 8.738 3.593 ( 0.673 0.903 8.665) 8.738 5.005 ( -9.800 -11.215 -9.744) 17.798 5.005 ( -9.800 -11.215 9.744) 17.798 5.369 ( 3.468 11.056 -3.202) 12.022 5.369 ( 3.468 11.056 3.202) 12.022 6.613 ( 19.990 15.017 -7.956) 26.238 6.613 ( 19.990 15.017 7.956) 26.238 8.471 ( 0.057 -0.614 -7.276) 7.302 8.471 ( 0.057 -0.614 7.276) 7.302 12.351 ( -2.742 -1.408 -0.608) 3.141 12.351 ( -2.742 -1.408 0.608) 3.141 12.693 ( -1.348 -2.607 -5.710) 6.420 12.693 ( -1.348 -2.607 5.710) 6.420 ======================= Grid point 577 (74/84) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 14.358 3.282 -11.986) 18.989 2.342 ( 14.358 3.282 11.986) 18.989 2.822 ( 3.618 11.047 -5.197) 12.734 2.822 ( 3.618 11.047 5.197) 12.734 3.536 ( -5.238 -3.511 -1.407) 6.461 3.536 ( -5.238 -3.511 1.407) 6.461 4.759 ( -6.455 -6.939 -8.037) 12.427 4.759 ( -6.455 -6.939 8.037) 12.427 5.550 ( 2.300 13.044 -3.010) 13.583 5.550 ( 2.300 13.044 3.010) 13.583 7.107 ( 19.317 10.658 -6.691) 23.054 7.107 ( 19.317 10.658 6.691) 23.054 8.465 ( 0.201 -0.846 -7.573) 7.622 8.465 ( 0.201 -0.846 7.573) 7.622 12.287 ( -2.889 -1.060 -0.935) 3.217 12.287 ( -2.889 -1.060 0.935) 3.217 12.618 ( -2.702 -4.198 -4.843) 6.955 12.618 ( -2.702 -4.198 4.843) 6.955 ======================= Grid point 579 (75/84) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( 12.883 -1.890 -14.819) 19.727 2.600 ( 12.883 -1.890 14.819) 19.727 2.979 ( 1.741 11.182 -4.935) 12.346 2.979 ( 1.741 11.182 4.935) 12.346 3.362 ( -8.917 -4.292 -3.511) 10.501 3.362 ( -8.917 -4.292 3.511) 10.501 4.635 ( -2.057 -3.432 -4.994) 6.400 4.635 ( -2.057 -3.432 4.994) 6.400 5.695 ( -1.445 12.859 -1.749) 13.058 5.695 ( -1.445 12.859 1.749) 13.058 7.471 ( 12.518 3.661 -7.839) 15.217 7.471 ( 12.518 3.661 7.839) 15.217 8.462 ( 0.432 -0.902 -7.326) 7.394 8.462 ( 0.432 -0.902 7.326) 7.394 12.234 ( -2.009 -0.382 -1.226) 2.385 12.234 ( -2.009 -0.382 1.226) 2.385 12.533 ( -1.784 -3.767 -4.502) 6.135 12.533 ( -1.784 -3.767 4.502) 6.135 ======================= Grid point 581 (76/84) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 5.019 -8.692 -14.880) 17.948 2.714 ( 5.019 -8.692 14.880) 17.948 3.107 ( -5.132 8.889 -13.777) 17.181 3.107 ( -5.132 8.889 13.777) 17.181 3.196 ( -0.433 0.750 -8.679) 8.722 3.196 ( -0.433 0.750 8.679) 8.722 4.601 ( 0.910 -1.577 -1.638) 2.449 4.601 ( 0.910 -1.577 1.638) 2.449 5.749 ( -6.233 10.795 -0.312) 12.469 5.749 ( -6.233 10.795 0.312) 12.469 7.603 ( 2.025 -3.507 -8.570) 9.478 7.603 ( 2.025 -3.507 8.570) 9.478 8.462 ( 0.529 -0.916 -7.118) 7.196 8.462 ( 0.529 -0.916 7.118) 7.196 12.213 ( -0.344 0.596 -1.336) 1.503 12.213 ( -0.344 0.596 1.336) 1.503 12.495 ( 1.152 -1.995 -4.465) 5.025 12.495 ( 1.152 -1.995 4.465) 5.025 ======================= Grid point 601 (77/84) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 4.916 8.515 -1.983) 10.030 1.973 ( 4.916 8.515 1.983) 10.030 2.632 ( 6.946 12.031 -7.924) 15.993 2.632 ( 6.946 12.031 7.924) 15.993 3.590 ( 1.220 2.112 -9.971) 10.265 3.590 ( 1.220 2.112 9.971) 10.265 5.031 ( -7.210 -12.488 -9.436) 17.233 5.031 ( -7.210 -12.488 9.436) 17.233 5.408 ( 6.117 10.595 -0.903) 12.267 5.408 ( 6.117 10.595 0.903) 12.267 6.504 ( 11.216 19.427 -8.739) 24.074 6.504 ( 11.216 19.427 8.739) 24.074 8.466 ( -0.343 -0.594 -7.122) 7.155 8.466 ( -0.343 -0.594 7.122) 7.155 12.371 ( -1.221 -2.115 -0.511) 2.495 12.371 ( -1.221 -2.115 0.511) 2.495 12.689 ( -1.402 -2.428 -5.308) 6.003 12.689 ( -1.402 -2.428 5.308) 6.003 ======================= Grid point 603 (78/84) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 8.869 6.528 -8.160) 13.706 2.178 ( 8.869 6.528 8.160) 13.706 2.864 ( 5.242 11.540 -4.392) 13.414 2.864 ( 5.242 11.540 4.392) 13.414 3.573 ( -2.641 -2.859 -2.474) 4.611 3.573 ( -2.641 -2.859 2.474) 4.611 4.788 ( -6.259 -9.450 -8.221) 14.002 4.788 ( -6.259 -9.450 8.221) 14.002 5.655 ( 5.020 16.519 -2.665) 17.470 5.655 ( 5.020 16.519 2.665) 17.470 6.915 ( 14.703 13.750 -6.350) 21.109 6.915 ( 14.703 13.750 6.350) 21.109 8.454 ( -0.121 -0.981 -7.295) 7.362 8.454 ( -0.121 -0.981 7.295) 7.362 12.322 ( -2.135 -1.450 -0.425) 2.615 12.322 ( -2.135 -1.450 0.425) 2.615 12.613 ( -2.460 -5.008 -3.758) 6.727 12.613 ( -2.460 -5.008 3.758) 6.727 ======================= Grid point 605 (79/84) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( 9.793 2.109 -11.230) 15.048 2.394 ( 9.793 2.109 11.230) 15.048 3.045 ( 2.932 9.682 -1.559) 10.235 3.045 ( 2.932 9.682 1.559) 10.235 3.456 ( -5.933 -3.677 -3.246) 7.698 3.456 ( -5.933 -3.677 3.246) 7.698 4.632 ( -2.870 -5.368 -6.118) 8.631 4.632 ( -2.870 -5.368 6.118) 8.631 5.891 ( -0.056 19.686 -2.567) 19.853 5.891 ( -0.056 19.686 2.567) 19.853 7.268 ( 13.687 4.556 -6.488) 15.817 7.268 ( 13.687 4.556 6.488) 15.817 8.443 ( 0.253 -1.252 -6.703) 6.824 8.443 ( 0.253 -1.252 6.703) 6.824 12.270 ( -2.341 -0.558 -0.417) 2.443 12.270 ( -2.341 -0.558 0.417) 2.443 12.516 ( -1.948 -5.510 -3.201) 6.663 12.516 ( -1.948 -5.510 3.201) 6.663 ======================= Grid point 607 (80/84) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( 6.715 -3.413 -12.461) 14.561 2.541 ( 6.715 -3.413 12.461) 14.561 3.166 ( 1.976 5.165 -2.972) 6.279 3.166 ( 1.976 5.165 2.972) 6.279 3.321 ( -7.025 1.675 -8.394) 11.073 3.321 ( -7.025 1.675 8.394) 11.073 4.566 ( 0.085 -3.158 -2.775) 4.205 4.566 ( 0.085 -3.158 2.775) 4.205 6.033 ( -6.992 19.422 -1.696) 20.712 6.033 ( -6.992 19.422 1.696) 20.712 7.469 ( 8.194 -3.938 -7.365) 11.700 7.469 ( 8.194 -3.938 7.365) 11.700 8.438 ( 0.653 -1.329 -5.930) 6.112 8.438 ( 0.653 -1.329 5.930) 6.112 12.235 ( -1.382 0.450 -0.571) 1.561 12.235 ( -1.382 0.450 0.571) 1.561 12.449 ( 0.334 -4.204 -3.557) 5.517 12.449 ( 0.334 -4.204 3.557) 5.517 ======================= Grid point 629 (81/84) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 3.771 6.531 -8.943) 11.698 2.315 ( 3.771 6.531 8.943) 11.698 3.070 ( 4.711 8.160 -0.308) 9.428 3.070 ( 4.711 8.160 0.308) 9.428 3.490 ( -2.621 -4.540 -2.890) 5.986 3.490 ( -2.621 -4.540 2.890) 5.986 4.630 ( -3.446 -5.969 -6.415) 9.416 4.630 ( -3.446 -5.969 6.415) 9.416 6.012 ( 10.045 17.399 -3.487) 20.391 6.012 ( 10.045 17.399 3.487) 20.391 7.152 ( 5.237 9.071 -5.752) 11.950 7.152 ( 5.237 9.071 5.752) 11.950 8.433 ( -0.538 -0.931 -6.343) 6.433 8.433 ( -0.538 -0.931 6.343) 6.433 12.291 ( -0.856 -1.483 -0.372) 1.753 12.291 ( -0.856 -1.483 0.372) 1.753 12.502 ( -3.170 -5.491 -1.516) 6.519 12.502 ( -3.170 -5.491 1.516) 6.519 ======================= Grid point 631 (82/84) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 4.155 1.309 -8.446) 9.503 2.430 ( 4.155 1.309 8.446) 9.503 3.182 ( 1.227 3.159 -4.668) 5.768 3.182 ( 1.227 3.159 4.668) 5.768 3.419 ( -2.499 0.565 -6.701) 7.174 3.419 ( -2.499 0.565 6.701) 7.174 4.540 ( -1.232 -3.560 -3.774) 5.332 4.540 ( -1.232 -3.560 3.774) 5.332 6.321 ( 1.104 21.336 -4.052) 21.745 6.321 ( 1.104 21.336 4.052) 21.745 7.282 ( 6.206 -3.268 -5.660) 9.013 7.282 ( 6.206 -3.268 5.660) 9.013 8.418 ( 0.021 -1.106 -4.670) 4.799 8.418 ( 0.021 -1.106 4.670) 4.799 12.264 ( -1.258 -0.016 -0.349) 1.305 12.264 ( -1.258 -0.016 0.349) 1.305 12.406 ( -1.199 -4.918 -1.581) 5.304 12.406 ( -1.199 -4.918 1.581) 5.304 ======================= Grid point 633 (83/84) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 1.512 -2.620 -7.967) 8.522 2.475 ( 1.512 -2.620 7.967) 8.522 3.200 ( -0.117 0.203 -6.295) 6.300 3.200 ( -0.117 0.203 6.295) 6.300 3.406 ( -2.429 4.206 -7.003) 8.523 3.406 ( -2.429 4.206 7.003) 8.523 4.511 ( 1.164 -2.017 -1.482) 2.760 4.511 ( 1.164 -2.017 1.482) 2.760 6.446 ( -11.342 19.644 -4.063) 23.044 6.446 ( -11.342 19.644 4.063) 23.044 7.317 ( 5.937 -10.283 -5.741) 13.189 7.317 ( 5.937 -10.283 5.741) 13.189 8.412 ( 0.593 -1.027 -3.659) 3.846 8.412 ( 0.593 -1.027 3.659) 3.846 12.252 ( -0.664 1.150 -0.382) 1.382 12.252 ( -0.664 1.150 0.382) 1.382 12.369 ( 1.945 -3.369 -2.432) 4.588 12.369 ( 1.945 -3.369 2.432) 4.588 ======================= Grid point 659 (84/84) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 0.00e+00 0.00e+00 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 0.225 0.390 -3.702) 3.729 2.447 ( 0.225 0.390 3.702) 3.729 3.202 ( -0.026 -0.045 -6.106) 6.106 3.202 ( -0.026 -0.045 6.106) 6.106 3.451 ( 0.804 1.393 -3.468) 3.823 3.451 ( 0.804 1.393 3.468) 3.823 4.490 ( -0.745 -1.290 -1.353) 2.013 4.490 ( -0.745 -1.290 1.353) 2.013 6.713 ( 8.615 14.921 -6.903) 18.561 6.713 ( 8.615 14.921 6.903) 18.561 7.149 ( -4.753 -8.233 -3.443) 10.111 7.149 ( -4.753 -8.233 3.443) 10.111 8.401 ( -0.269 -0.466 -1.886) 1.962 8.401 ( -0.269 -0.466 1.886) 1.962 12.271 ( 0.409 0.709 -1.138) 1.402 12.271 ( 0.409 0.709 1.138) 1.402 12.326 ( -1.509 -2.614 -0.556) 3.069 12.326 ( -1.509 -2.614 0.556) 3.069 =================== 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 3/18252 10.0 1660.589 1660.589 981.583 0.000 0.000 -0.000 3/18252 20.0 176.843 176.843 149.047 0.000 -0.000 -0.000 3/18252 30.0 60.678 60.678 57.197 -0.000 -0.000 -0.000 3/18252 40.0 32.873 32.873 32.327 -0.000 -0.000 -0.000 3/18252 50.0 21.879 21.879 22.005 -0.000 -0.000 -0.000 3/18252 60.0 16.326 16.326 16.629 -0.000 -0.000 -0.000 3/18252 70.0 13.065 13.065 13.385 -0.000 -0.000 -0.000 3/18252 80.0 10.939 10.939 11.225 -0.000 -0.000 -0.000 3/18252 90.0 9.445 9.445 9.684 -0.000 -0.000 -0.000 3/18252 100.0 8.333 8.333 8.528 -0.000 -0.000 -0.000 3/18252 110.0 7.470 7.470 7.628 -0.000 -0.000 -0.000 3/18252 120.0 6.779 6.779 6.907 -0.000 -0.000 -0.000 3/18252 130.0 6.210 6.210 6.315 -0.000 -0.000 -0.000 3/18252 140.0 5.734 5.734 5.820 -0.000 -0.000 -0.000 3/18252 150.0 5.329 5.329 5.400 -0.000 -0.000 -0.000 3/18252 160.0 4.979 4.979 5.038 -0.000 -0.000 -0.000 3/18252 170.0 4.673 4.673 4.723 -0.000 -0.000 -0.000 3/18252 180.0 4.404 4.404 4.447 -0.000 -0.000 -0.000 3/18252 190.0 4.165 4.165 4.202 -0.000 -0.000 -0.000 3/18252 200.0 3.951 3.951 3.984 -0.000 -0.000 -0.000 3/18252 210.0 3.758 3.758 3.787 -0.000 -0.000 -0.000 3/18252 220.0 3.584 3.584 3.610 -0.000 -0.000 -0.000 3/18252 230.0 3.425 3.425 3.449 -0.000 -0.000 -0.000 3/18252 240.0 3.280 3.280 3.302 -0.000 -0.000 -0.000 3/18252 250.0 3.147 3.147 3.167 -0.000 -0.000 -0.000 3/18252 260.0 3.025 3.025 3.043 -0.000 -0.000 -0.000 3/18252 270.0 2.912 2.912 2.929 -0.000 -0.000 -0.000 3/18252 280.0 2.807 2.807 2.823 -0.000 -0.000 -0.000 3/18252 290.0 2.709 2.709 2.725 -0.000 -0.000 -0.000 3/18252 300.0 2.618 2.618 2.633 -0.000 -0.000 -0.000 3/18252 310.0 2.533 2.533 2.547 -0.000 -0.000 -0.000 3/18252 320.0 2.454 2.454 2.467 -0.000 -0.000 -0.000 3/18252 330.0 2.379 2.379 2.392 -0.000 -0.000 -0.000 3/18252 340.0 2.309 2.309 2.322 -0.000 -0.000 -0.000 3/18252 350.0 2.243 2.243 2.255 -0.000 -0.000 -0.000 3/18252 360.0 2.180 2.180 2.192 -0.000 -0.000 -0.000 3/18252 370.0 2.121 2.121 2.133 -0.000 -0.000 -0.000 3/18252 380.0 2.065 2.065 2.077 -0.000 -0.000 -0.000 3/18252 390.0 2.012 2.012 2.024 -0.000 -0.000 -0.000 3/18252 400.0 1.962 1.962 1.973 -0.000 -0.000 -0.000 3/18252 410.0 1.914 1.914 1.925 -0.000 -0.000 -0.000 3/18252 420.0 1.869 1.869 1.879 -0.000 -0.000 -0.000 3/18252 430.0 1.825 1.825 1.836 -0.000 -0.000 -0.000 3/18252 440.0 1.784 1.784 1.794 -0.000 -0.000 -0.000 3/18252 450.0 1.744 1.744 1.754 -0.000 -0.000 -0.000 3/18252 460.0 1.706 1.706 1.716 -0.000 -0.000 -0.000 3/18252 470.0 1.670 1.670 1.680 -0.000 -0.000 -0.000 3/18252 480.0 1.635 1.635 1.645 -0.000 -0.000 -0.000 3/18252 490.0 1.602 1.602 1.612 -0.000 -0.000 -0.000 3/18252 500.0 1.570 1.570 1.580 -0.000 -0.000 -0.000 3/18252 510.0 1.539 1.539 1.549 -0.000 -0.000 -0.000 3/18252 520.0 1.510 1.510 1.519 -0.000 -0.000 -0.000 3/18252 530.0 1.481 1.481 1.491 -0.000 -0.000 -0.000 3/18252 540.0 1.454 1.454 1.463 -0.000 -0.000 -0.000 3/18252 550.0 1.428 1.428 1.437 -0.000 -0.000 -0.000 3/18252 560.0 1.402 1.402 1.411 -0.000 -0.000 -0.000 3/18252 570.0 1.378 1.378 1.387 -0.000 -0.000 -0.000 3/18252 580.0 1.354 1.354 1.363 -0.000 -0.000 -0.000 3/18252 590.0 1.331 1.331 1.340 -0.000 -0.000 -0.000 3/18252 600.0 1.309 1.309 1.318 -0.000 -0.000 -0.000 3/18252 610.0 1.288 1.288 1.296 -0.000 -0.000 -0.000 3/18252 620.0 1.267 1.267 1.276 -0.000 -0.000 -0.000 3/18252 630.0 1.247 1.247 1.255 -0.000 -0.000 -0.000 3/18252 640.0 1.228 1.228 1.236 -0.000 -0.000 -0.000 3/18252 650.0 1.209 1.209 1.217 -0.000 -0.000 -0.000 3/18252 660.0 1.191 1.191 1.199 -0.000 -0.000 -0.000 3/18252 670.0 1.173 1.173 1.181 -0.000 -0.000 -0.000 3/18252 680.0 1.156 1.156 1.164 -0.000 -0.000 -0.000 3/18252 690.0 1.139 1.139 1.147 -0.000 -0.000 -0.000 3/18252 700.0 1.123 1.123 1.131 -0.000 -0.000 -0.000 3/18252 710.0 1.107 1.107 1.115 -0.000 -0.000 -0.000 3/18252 720.0 1.092 1.092 1.100 -0.000 -0.000 -0.000 3/18252 730.0 1.077 1.077 1.085 -0.000 -0.000 -0.000 3/18252 740.0 1.062 1.062 1.070 -0.000 -0.000 -0.000 3/18252 750.0 1.048 1.048 1.056 -0.000 -0.000 -0.000 3/18252 760.0 1.035 1.035 1.042 -0.000 -0.000 -0.000 3/18252 770.0 1.021 1.021 1.029 -0.000 -0.000 -0.000 3/18252 780.0 1.008 1.008 1.016 -0.000 -0.000 -0.000 3/18252 790.0 0.996 0.996 1.003 -0.000 -0.000 -0.000 3/18252 800.0 0.983 0.983 0.990 -0.000 -0.000 -0.000 3/18252 810.0 0.971 0.971 0.978 -0.000 -0.000 -0.000 3/18252 820.0 0.959 0.959 0.966 -0.000 -0.000 -0.000 3/18252 830.0 0.948 0.948 0.955 -0.000 -0.000 -0.000 3/18252 840.0 0.937 0.937 0.944 -0.000 -0.000 -0.000 3/18252 850.0 0.926 0.926 0.933 -0.000 -0.000 -0.000 3/18252 860.0 0.915 0.915 0.922 -0.000 -0.000 -0.000 3/18252 870.0 0.904 0.904 0.911 -0.000 -0.000 -0.000 3/18252 880.0 0.894 0.894 0.901 -0.000 -0.000 -0.000 3/18252 890.0 0.884 0.884 0.891 -0.000 -0.000 -0.000 3/18252 900.0 0.874 0.874 0.881 -0.000 -0.000 -0.000 3/18252 910.0 0.865 0.865 0.871 -0.000 -0.000 -0.000 3/18252 920.0 0.855 0.855 0.862 -0.000 -0.000 -0.000 3/18252 930.0 0.846 0.846 0.853 -0.000 -0.000 -0.000 3/18252 940.0 0.837 0.837 0.844 -0.000 -0.000 -0.000 3/18252 950.0 0.829 0.829 0.835 -0.000 -0.000 -0.000 3/18252 960.0 0.820 0.820 0.826 -0.000 -0.000 -0.000 3/18252 970.0 0.812 0.812 0.818 -0.000 -0.000 -0.000 3/18252 980.0 0.803 0.803 0.810 -0.000 -0.000 -0.000 3/18252 990.0 0.795 0.795 0.802 -0.000 -0.000 -0.000 3/18252 1000.0 0.787 0.787 0.794 -0.000 -0.000 -0.000 3/18252 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:15:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|