----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:14:19]------------------------- 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 4.486173789645507 0.000000000000000 0.000000000000000 b -2.243086894822754 3.885140467624915 0.000000000000000 c 0.000000000000000 0.000000000000000 8.588139710000000 Atomic positions (fractional): *1 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 2 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 *3 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 4 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 6 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.486173789645507 0.000000000000000 0.000000000000000 b -2.243086894822754 3.885140467624915 0.000000000000000 c 0.000000000000000 0.000000000000000 8.588139710000000 Atomic positions (fractional): *1 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 > 1 2 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 > 2 *3 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 > 3 4 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 > 4 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 6 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.458521368936522 0.000000000000000 0.000000000000000 b -6.729260684468262 11.655421402874746 0.000000000000000 c 0.000000000000000 0.000000000000000 17.176279420000000 Atomic positions (fractional): *1 Li 0.11111111111111 0.22222222222222 0.37500000000000 6.941 > 1 2 Li 0.44444444444444 0.22222222222222 0.37500000000000 6.941 > 1 3 Li 0.77777777777778 0.22222222222222 0.37500000000000 6.941 > 1 4 Li 0.11111111111111 0.55555555555556 0.37500000000000 6.941 > 1 5 Li 0.44444444444444 0.55555555555556 0.37500000000000 6.941 > 1 6 Li 0.77777777777778 0.55555555555556 0.37500000000000 6.941 > 1 7 Li 0.11111111111111 0.88888888888889 0.37500000000000 6.941 > 1 8 Li 0.44444444444444 0.88888888888889 0.37500000000000 6.941 > 1 9 Li 0.77777777777778 0.88888888888889 0.37500000000000 6.941 > 1 10 Li 0.11111111111111 0.22222222222222 0.87500000000000 6.941 > 1 11 Li 0.44444444444444 0.22222222222222 0.87500000000000 6.941 > 1 12 Li 0.77777777777778 0.22222222222222 0.87500000000000 6.941 > 1 13 Li 0.11111111111111 0.55555555555556 0.87500000000000 6.941 > 1 14 Li 0.44444444444444 0.55555555555556 0.87500000000000 6.941 > 1 15 Li 0.77777777777778 0.55555555555556 0.87500000000000 6.941 > 1 16 Li 0.11111111111111 0.88888888888889 0.87500000000000 6.941 > 1 17 Li 0.44444444444444 0.88888888888889 0.87500000000000 6.941 > 1 18 Li 0.77777777777778 0.88888888888889 0.87500000000000 6.941 > 1 19 Li 0.22222222222222 0.11111111111111 0.12500000000000 6.941 > 2 20 Li 0.55555555555556 0.11111111111111 0.12500000000000 6.941 > 2 21 Li 0.88888888888889 0.11111111111111 0.12500000000000 6.941 > 2 22 Li 0.22222222222222 0.44444444444444 0.12500000000000 6.941 > 2 23 Li 0.55555555555556 0.44444444444444 0.12500000000000 6.941 > 2 24 Li 0.88888888888889 0.44444444444444 0.12500000000000 6.941 > 2 25 Li 0.22222222222222 0.77777777777778 0.12500000000000 6.941 > 2 26 Li 0.55555555555556 0.77777777777778 0.12500000000000 6.941 > 2 27 Li 0.88888888888889 0.77777777777778 0.12500000000000 6.941 > 2 28 Li 0.22222222222222 0.11111111111111 0.62500000000000 6.941 > 2 29 Li 0.55555555555556 0.11111111111111 0.62500000000000 6.941 > 2 30 Li 0.88888888888889 0.11111111111111 0.62500000000000 6.941 > 2 31 Li 0.22222222222222 0.44444444444444 0.62500000000000 6.941 > 2 32 Li 0.55555555555556 0.44444444444444 0.62500000000000 6.941 > 2 33 Li 0.88888888888889 0.44444444444444 0.62500000000000 6.941 > 2 34 Li 0.22222222222222 0.77777777777778 0.62500000000000 6.941 > 2 35 Li 0.55555555555556 0.77777777777778 0.62500000000000 6.941 > 2 36 Li 0.88888888888889 0.77777777777778 0.62500000000000 6.941 > 2 *37 P 0.11111111111111 0.22222222222222 0.12500000000000 30.974 > 3 38 P 0.44444444444444 0.22222222222222 0.12500000000000 30.974 > 3 39 P 0.77777777777778 0.22222222222222 0.12500000000000 30.974 > 3 40 P 0.11111111111111 0.55555555555556 0.12500000000000 30.974 > 3 41 P 0.44444444444444 0.55555555555556 0.12500000000000 30.974 > 3 42 P 0.77777777777778 0.55555555555556 0.12500000000000 30.974 > 3 43 P 0.11111111111111 0.88888888888889 0.12500000000000 30.974 > 3 44 P 0.44444444444444 0.88888888888889 0.12500000000000 30.974 > 3 45 P 0.77777777777778 0.88888888888889 0.12500000000000 30.974 > 3 46 P 0.11111111111111 0.22222222222222 0.62500000000000 30.974 > 3 47 P 0.44444444444444 0.22222222222222 0.62500000000000 30.974 > 3 48 P 0.77777777777778 0.22222222222222 0.62500000000000 30.974 > 3 49 P 0.11111111111111 0.55555555555556 0.62500000000000 30.974 > 3 50 P 0.44444444444444 0.55555555555556 0.62500000000000 30.974 > 3 51 P 0.77777777777778 0.55555555555556 0.62500000000000 30.974 > 3 52 P 0.11111111111111 0.88888888888889 0.62500000000000 30.974 > 3 53 P 0.44444444444444 0.88888888888889 0.62500000000000 30.974 > 3 54 P 0.77777777777778 0.88888888888889 0.62500000000000 30.974 > 3 55 P 0.22222222222222 0.11111111111111 0.37500000000000 30.974 > 4 56 P 0.55555555555556 0.11111111111111 0.37500000000000 30.974 > 4 57 P 0.88888888888889 0.11111111111111 0.37500000000000 30.974 > 4 58 P 0.22222222222222 0.44444444444444 0.37500000000000 30.974 > 4 59 P 0.55555555555556 0.44444444444444 0.37500000000000 30.974 > 4 60 P 0.88888888888889 0.44444444444444 0.37500000000000 30.974 > 4 61 P 0.22222222222222 0.77777777777778 0.37500000000000 30.974 > 4 62 P 0.55555555555556 0.77777777777778 0.37500000000000 30.974 > 4 63 P 0.88888888888889 0.77777777777778 0.37500000000000 30.974 > 4 64 P 0.22222222222222 0.11111111111111 0.87500000000000 30.974 > 4 65 P 0.55555555555556 0.11111111111111 0.87500000000000 30.974 > 4 66 P 0.88888888888889 0.11111111111111 0.87500000000000 30.974 > 4 67 P 0.22222222222222 0.44444444444444 0.87500000000000 30.974 > 4 68 P 0.55555555555556 0.44444444444444 0.87500000000000 30.974 > 4 69 P 0.88888888888889 0.44444444444444 0.87500000000000 30.974 > 4 70 P 0.22222222222222 0.77777777777778 0.87500000000000 30.974 > 4 71 P 0.55555555555556 0.77777777777778 0.87500000000000 30.974 > 4 72 P 0.88888888888889 0.77777777777778 0.87500000000000 30.974 > 4 *73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 5 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 5 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 5 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 5 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 5 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 5 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 5 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 5 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 5 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 5 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 5 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 5 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 5 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 5 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 5 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 5 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 5 91 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 6 92 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 6 93 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 6 94 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 6 95 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 6 96 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 6 97 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 6 98 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 6 99 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 6 100 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 6 101 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 6 102 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 6 103 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 6 104 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 6 105 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 6 106 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 6 107 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 6 108 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.8378688 0.0000000 0.0000000 -0.0000000 9.8378688 0.0000000 0.0000000 0.0000000 14.4423254 -------------------------- Born effective charges -------------------------- 1 Li 0.9332696 0.0000000 0.0000000 0.0000000 0.9332696 0.0000000 0.0000000 0.0000000 0.8293733 2 Li 0.9332696 0.0000000 0.0000000 0.0000000 0.9332696 0.0000000 0.0000000 0.0000000 0.8293733 3 P -3.7627677 -0.0000000 0.0000000 0.0000000 -3.7627677 0.0000000 0.0000000 0.0000000 -4.5345852 4 P -3.7627677 -0.0000000 0.0000000 0.0000000 -3.7627677 0.0000000 0.0000000 0.0000000 -4.5345852 5 Ba 2.8294981 0.0000000 0.0000000 -0.0000000 2.8294981 0.0000000 0.0000000 0.0000000 3.7052119 6 Ba 2.8294981 0.0000000 0.0000000 -0.0000000 2.8294981 0.0000000 0.0000000 0.0000000 3.7052119 ---------------------------------------------------------------------------- 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: 133 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: 0.086 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.092 --------------------------------- 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: 133 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 00:14:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:14:23]------------------------- 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 4.486173789645507 0.000000000000000 0.000000000000000 b -2.243086894822754 3.885140467624915 0.000000000000000 c 0.000000000000000 0.000000000000000 8.588139710000000 Atomic positions (fractional): 1 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 2 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 3 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 4 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 6 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.458521368936522 0.000000000000000 0.000000000000000 b -6.729260684468262 11.655421402874746 0.000000000000000 c 0.000000000000000 0.000000000000000 17.176279420000000 Atomic positions (fractional): 1 Li 0.11111111111111 0.22222222222222 0.37500000000000 6.941 > 1 2 Li 0.44444444444444 0.22222222222222 0.37500000000000 6.941 > 1 3 Li 0.77777777777778 0.22222222222222 0.37500000000000 6.941 > 1 4 Li 0.11111111111111 0.55555555555556 0.37500000000000 6.941 > 1 5 Li 0.44444444444444 0.55555555555556 0.37500000000000 6.941 > 1 6 Li 0.77777777777778 0.55555555555556 0.37500000000000 6.941 > 1 7 Li 0.11111111111111 0.88888888888889 0.37500000000000 6.941 > 1 8 Li 0.44444444444444 0.88888888888889 0.37500000000000 6.941 > 1 9 Li 0.77777777777778 0.88888888888889 0.37500000000000 6.941 > 1 10 Li 0.11111111111111 0.22222222222222 0.87500000000000 6.941 > 1 11 Li 0.44444444444444 0.22222222222222 0.87500000000000 6.941 > 1 12 Li 0.77777777777778 0.22222222222222 0.87500000000000 6.941 > 1 13 Li 0.11111111111111 0.55555555555556 0.87500000000000 6.941 > 1 14 Li 0.44444444444444 0.55555555555556 0.87500000000000 6.941 > 1 15 Li 0.77777777777778 0.55555555555556 0.87500000000000 6.941 > 1 16 Li 0.11111111111111 0.88888888888889 0.87500000000000 6.941 > 1 17 Li 0.44444444444444 0.88888888888889 0.87500000000000 6.941 > 1 18 Li 0.77777777777778 0.88888888888889 0.87500000000000 6.941 > 1 19 Li 0.22222222222222 0.11111111111111 0.12500000000000 6.941 > 19 20 Li 0.55555555555556 0.11111111111111 0.12500000000000 6.941 > 19 21 Li 0.88888888888889 0.11111111111111 0.12500000000000 6.941 > 19 22 Li 0.22222222222222 0.44444444444444 0.12500000000000 6.941 > 19 23 Li 0.55555555555556 0.44444444444444 0.12500000000000 6.941 > 19 24 Li 0.88888888888889 0.44444444444444 0.12500000000000 6.941 > 19 25 Li 0.22222222222222 0.77777777777778 0.12500000000000 6.941 > 19 26 Li 0.55555555555556 0.77777777777778 0.12500000000000 6.941 > 19 27 Li 0.88888888888889 0.77777777777778 0.12500000000000 6.941 > 19 28 Li 0.22222222222222 0.11111111111111 0.62500000000000 6.941 > 19 29 Li 0.55555555555556 0.11111111111111 0.62500000000000 6.941 > 19 30 Li 0.88888888888889 0.11111111111111 0.62500000000000 6.941 > 19 31 Li 0.22222222222222 0.44444444444444 0.62500000000000 6.941 > 19 32 Li 0.55555555555556 0.44444444444444 0.62500000000000 6.941 > 19 33 Li 0.88888888888889 0.44444444444444 0.62500000000000 6.941 > 19 34 Li 0.22222222222222 0.77777777777778 0.62500000000000 6.941 > 19 35 Li 0.55555555555556 0.77777777777778 0.62500000000000 6.941 > 19 36 Li 0.88888888888889 0.77777777777778 0.62500000000000 6.941 > 19 37 P 0.11111111111111 0.22222222222222 0.12500000000000 30.974 > 37 38 P 0.44444444444444 0.22222222222222 0.12500000000000 30.974 > 37 39 P 0.77777777777778 0.22222222222222 0.12500000000000 30.974 > 37 40 P 0.11111111111111 0.55555555555556 0.12500000000000 30.974 > 37 41 P 0.44444444444444 0.55555555555556 0.12500000000000 30.974 > 37 42 P 0.77777777777778 0.55555555555556 0.12500000000000 30.974 > 37 43 P 0.11111111111111 0.88888888888889 0.12500000000000 30.974 > 37 44 P 0.44444444444444 0.88888888888889 0.12500000000000 30.974 > 37 45 P 0.77777777777778 0.88888888888889 0.12500000000000 30.974 > 37 46 P 0.11111111111111 0.22222222222222 0.62500000000000 30.974 > 37 47 P 0.44444444444444 0.22222222222222 0.62500000000000 30.974 > 37 48 P 0.77777777777778 0.22222222222222 0.62500000000000 30.974 > 37 49 P 0.11111111111111 0.55555555555556 0.62500000000000 30.974 > 37 50 P 0.44444444444444 0.55555555555556 0.62500000000000 30.974 > 37 51 P 0.77777777777778 0.55555555555556 0.62500000000000 30.974 > 37 52 P 0.11111111111111 0.88888888888889 0.62500000000000 30.974 > 37 53 P 0.44444444444444 0.88888888888889 0.62500000000000 30.974 > 37 54 P 0.77777777777778 0.88888888888889 0.62500000000000 30.974 > 37 55 P 0.22222222222222 0.11111111111111 0.37500000000000 30.974 > 55 56 P 0.55555555555556 0.11111111111111 0.37500000000000 30.974 > 55 57 P 0.88888888888889 0.11111111111111 0.37500000000000 30.974 > 55 58 P 0.22222222222222 0.44444444444444 0.37500000000000 30.974 > 55 59 P 0.55555555555556 0.44444444444444 0.37500000000000 30.974 > 55 60 P 0.88888888888889 0.44444444444444 0.37500000000000 30.974 > 55 61 P 0.22222222222222 0.77777777777778 0.37500000000000 30.974 > 55 62 P 0.55555555555556 0.77777777777778 0.37500000000000 30.974 > 55 63 P 0.88888888888889 0.77777777777778 0.37500000000000 30.974 > 55 64 P 0.22222222222222 0.11111111111111 0.87500000000000 30.974 > 55 65 P 0.55555555555556 0.11111111111111 0.87500000000000 30.974 > 55 66 P 0.88888888888889 0.11111111111111 0.87500000000000 30.974 > 55 67 P 0.22222222222222 0.44444444444444 0.87500000000000 30.974 > 55 68 P 0.55555555555556 0.44444444444444 0.87500000000000 30.974 > 55 69 P 0.88888888888889 0.44444444444444 0.87500000000000 30.974 > 55 70 P 0.22222222222222 0.77777777777778 0.87500000000000 30.974 > 55 71 P 0.55555555555556 0.77777777777778 0.87500000000000 30.974 > 55 72 P 0.88888888888889 0.77777777777778 0.87500000000000 30.974 > 55 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 91 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 91 92 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 91 93 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 91 94 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 91 95 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 91 96 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 91 97 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 91 98 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 91 99 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 91 100 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 91 101 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 91 102 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 91 103 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 91 104 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 91 105 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 91 106 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 91 107 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 91 108 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.8378688 0.0000000 0.0000000 -0.0000000 9.8378688 0.0000000 0.0000000 0.0000000 14.4423254 -------------------------- Born effective charges -------------------------- 1 Li 0.9332696 0.0000000 0.0000000 0.0000000 0.9332696 0.0000000 0.0000000 0.0000000 0.8293733 2 Li 0.9332696 0.0000000 0.0000000 0.0000000 0.9332696 0.0000000 0.0000000 0.0000000 0.8293733 3 P -3.7627677 -0.0000000 0.0000000 0.0000000 -3.7627677 0.0000000 0.0000000 0.0000000 -4.5345852 4 P -3.7627677 -0.0000000 0.0000000 0.0000000 -3.7627677 0.0000000 0.0000000 0.0000000 -4.5345852 5 Ba 2.8294981 0.0000000 0.0000000 -0.0000000 2.8294981 0.0000000 0.0000000 0.0000000 3.7052119 6 Ba 2.8294981 0.0000000 0.0000000 -0.0000000 2.8294981 0.0000000 0.0000000 0.0000000 3.7052119 ---------------------------------------------------------------------------- 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 00:14:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:14:28]------------------------- 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 4.486173789645507 0.000000000000000 0.000000000000000 b -2.243086894822754 3.885140467624915 0.000000000000000 c 0.000000000000000 0.000000000000000 8.588139710000000 Atomic positions (fractional): 1 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 2 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 3 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 4 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 6 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.458521368936522 0.000000000000000 0.000000000000000 b -6.729260684468262 11.655421402874746 0.000000000000000 c 0.000000000000000 0.000000000000000 17.176279420000000 Atomic positions (fractional): 1 Li 0.11111111111111 0.22222222222222 0.37500000000000 6.941 > 1 2 Li 0.44444444444444 0.22222222222222 0.37500000000000 6.941 > 1 3 Li 0.77777777777778 0.22222222222222 0.37500000000000 6.941 > 1 4 Li 0.11111111111111 0.55555555555556 0.37500000000000 6.941 > 1 5 Li 0.44444444444444 0.55555555555556 0.37500000000000 6.941 > 1 6 Li 0.77777777777778 0.55555555555556 0.37500000000000 6.941 > 1 7 Li 0.11111111111111 0.88888888888889 0.37500000000000 6.941 > 1 8 Li 0.44444444444444 0.88888888888889 0.37500000000000 6.941 > 1 9 Li 0.77777777777778 0.88888888888889 0.37500000000000 6.941 > 1 10 Li 0.11111111111111 0.22222222222222 0.87500000000000 6.941 > 1 11 Li 0.44444444444444 0.22222222222222 0.87500000000000 6.941 > 1 12 Li 0.77777777777778 0.22222222222222 0.87500000000000 6.941 > 1 13 Li 0.11111111111111 0.55555555555556 0.87500000000000 6.941 > 1 14 Li 0.44444444444444 0.55555555555556 0.87500000000000 6.941 > 1 15 Li 0.77777777777778 0.55555555555556 0.87500000000000 6.941 > 1 16 Li 0.11111111111111 0.88888888888889 0.87500000000000 6.941 > 1 17 Li 0.44444444444444 0.88888888888889 0.87500000000000 6.941 > 1 18 Li 0.77777777777778 0.88888888888889 0.87500000000000 6.941 > 1 19 Li 0.22222222222222 0.11111111111111 0.12500000000000 6.941 > 19 20 Li 0.55555555555556 0.11111111111111 0.12500000000000 6.941 > 19 21 Li 0.88888888888889 0.11111111111111 0.12500000000000 6.941 > 19 22 Li 0.22222222222222 0.44444444444444 0.12500000000000 6.941 > 19 23 Li 0.55555555555556 0.44444444444444 0.12500000000000 6.941 > 19 24 Li 0.88888888888889 0.44444444444444 0.12500000000000 6.941 > 19 25 Li 0.22222222222222 0.77777777777778 0.12500000000000 6.941 > 19 26 Li 0.55555555555556 0.77777777777778 0.12500000000000 6.941 > 19 27 Li 0.88888888888889 0.77777777777778 0.12500000000000 6.941 > 19 28 Li 0.22222222222222 0.11111111111111 0.62500000000000 6.941 > 19 29 Li 0.55555555555556 0.11111111111111 0.62500000000000 6.941 > 19 30 Li 0.88888888888889 0.11111111111111 0.62500000000000 6.941 > 19 31 Li 0.22222222222222 0.44444444444444 0.62500000000000 6.941 > 19 32 Li 0.55555555555556 0.44444444444444 0.62500000000000 6.941 > 19 33 Li 0.88888888888889 0.44444444444444 0.62500000000000 6.941 > 19 34 Li 0.22222222222222 0.77777777777778 0.62500000000000 6.941 > 19 35 Li 0.55555555555556 0.77777777777778 0.62500000000000 6.941 > 19 36 Li 0.88888888888889 0.77777777777778 0.62500000000000 6.941 > 19 37 P 0.11111111111111 0.22222222222222 0.12500000000000 30.974 > 37 38 P 0.44444444444444 0.22222222222222 0.12500000000000 30.974 > 37 39 P 0.77777777777778 0.22222222222222 0.12500000000000 30.974 > 37 40 P 0.11111111111111 0.55555555555556 0.12500000000000 30.974 > 37 41 P 0.44444444444444 0.55555555555556 0.12500000000000 30.974 > 37 42 P 0.77777777777778 0.55555555555556 0.12500000000000 30.974 > 37 43 P 0.11111111111111 0.88888888888889 0.12500000000000 30.974 > 37 44 P 0.44444444444444 0.88888888888889 0.12500000000000 30.974 > 37 45 P 0.77777777777778 0.88888888888889 0.12500000000000 30.974 > 37 46 P 0.11111111111111 0.22222222222222 0.62500000000000 30.974 > 37 47 P 0.44444444444444 0.22222222222222 0.62500000000000 30.974 > 37 48 P 0.77777777777778 0.22222222222222 0.62500000000000 30.974 > 37 49 P 0.11111111111111 0.55555555555556 0.62500000000000 30.974 > 37 50 P 0.44444444444444 0.55555555555556 0.62500000000000 30.974 > 37 51 P 0.77777777777778 0.55555555555556 0.62500000000000 30.974 > 37 52 P 0.11111111111111 0.88888888888889 0.62500000000000 30.974 > 37 53 P 0.44444444444444 0.88888888888889 0.62500000000000 30.974 > 37 54 P 0.77777777777778 0.88888888888889 0.62500000000000 30.974 > 37 55 P 0.22222222222222 0.11111111111111 0.37500000000000 30.974 > 55 56 P 0.55555555555556 0.11111111111111 0.37500000000000 30.974 > 55 57 P 0.88888888888889 0.11111111111111 0.37500000000000 30.974 > 55 58 P 0.22222222222222 0.44444444444444 0.37500000000000 30.974 > 55 59 P 0.55555555555556 0.44444444444444 0.37500000000000 30.974 > 55 60 P 0.88888888888889 0.44444444444444 0.37500000000000 30.974 > 55 61 P 0.22222222222222 0.77777777777778 0.37500000000000 30.974 > 55 62 P 0.55555555555556 0.77777777777778 0.37500000000000 30.974 > 55 63 P 0.88888888888889 0.77777777777778 0.37500000000000 30.974 > 55 64 P 0.22222222222222 0.11111111111111 0.87500000000000 30.974 > 55 65 P 0.55555555555556 0.11111111111111 0.87500000000000 30.974 > 55 66 P 0.88888888888889 0.11111111111111 0.87500000000000 30.974 > 55 67 P 0.22222222222222 0.44444444444444 0.87500000000000 30.974 > 55 68 P 0.55555555555556 0.44444444444444 0.87500000000000 30.974 > 55 69 P 0.88888888888889 0.44444444444444 0.87500000000000 30.974 > 55 70 P 0.22222222222222 0.77777777777778 0.87500000000000 30.974 > 55 71 P 0.55555555555556 0.77777777777778 0.87500000000000 30.974 > 55 72 P 0.88888888888889 0.77777777777778 0.87500000000000 30.974 > 55 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 91 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 91 92 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 91 93 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 91 94 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 91 95 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 91 96 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 91 97 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 91 98 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 91 99 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 91 100 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 91 101 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 91 102 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 91 103 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 91 104 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 91 105 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 91 106 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 91 107 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 91 108 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.8378688 0.0000000 0.0000000 -0.0000000 9.8378688 0.0000000 0.0000000 0.0000000 14.4423254 -------------------------- Born effective charges -------------------------- 1 Li 0.9332696 0.0000000 0.0000000 0.0000000 0.9332696 0.0000000 0.0000000 0.0000000 0.8293733 2 Li 0.9332696 0.0000000 0.0000000 0.0000000 0.9332696 0.0000000 0.0000000 0.0000000 0.8293733 3 P -3.7627677 -0.0000000 0.0000000 0.0000000 -3.7627677 0.0000000 0.0000000 0.0000000 -4.5345852 4 P -3.7627677 -0.0000000 0.0000000 0.0000000 -3.7627677 0.0000000 0.0000000 0.0000000 -4.5345852 5 Ba 2.8294981 0.0000000 0.0000000 -0.0000000 2.8294981 0.0000000 0.0000000 0.0000000 3.7052119 6 Ba 2.8294981 0.0000000 0.0000000 -0.0000000 2.8294981 0.0000000 0.0000000 0.0000000 3.7052119 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (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: 0.78, Number of G-points: 325, Lambda: 0.27 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 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 8.437 ( 0.000 0.000 0.000) 0.000 8.841 ( 0.000 0.000 0.000) 0.000 10.717 ( 0.000 0.000 0.000) 0.000 10.717 ( 0.000 0.000 0.000) 0.000 10.729 ( 0.000 0.000 0.000) 0.000 10.729 ( 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 21.873 12.629 0.000) 25.257 0.559 ( 23.321 13.464 0.000) 26.929 0.895 ( 38.022 21.952 0.000) 43.904 1.849 ( -0.969 -0.559 0.000) 1.119 1.880 ( 1.631 0.942 0.000) 1.884 2.965 ( 6.458 3.728 0.000) 7.457 3.588 ( -8.969 -5.178 0.000) 10.356 4.013 ( 3.232 1.866 0.000) 3.732 4.484 ( 4.600 2.656 0.000) 5.311 4.591 ( 13.094 7.560 0.000) 15.119 5.167 ( -3.370 -1.946 0.000) 3.892 5.800 ( 3.711 2.143 0.000) 4.285 8.429 ( -0.696 -0.402 0.000) 0.803 8.839 ( -0.194 -0.112 0.000) 0.224 10.700 ( -1.398 -0.807 0.000) 1.615 10.718 ( -1.041 -0.601 0.000) 1.202 10.729 ( 0.927 0.535 0.000) 1.070 11.644 ( -2.628 -1.517 0.000) 3.034 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 19.054 11.001 0.000) 22.001 1.046 ( 19.038 10.992 0.000) 21.983 1.711 ( 32.743 18.904 0.000) 37.808 1.821 ( -1.378 -0.795 0.000) 1.591 1.932 ( 2.805 1.620 0.000) 3.240 3.169 ( 10.859 6.269 0.000) 12.538 3.328 ( -13.098 -7.562 0.000) 15.124 4.133 ( 7.336 4.236 0.000) 8.471 4.629 ( 7.825 4.518 0.000) 9.035 4.981 ( 20.191 11.657 0.000) 23.314 5.053 ( -6.489 -3.747 0.000) 7.493 5.933 ( 8.114 4.685 0.000) 9.369 8.408 ( -1.027 -0.593 0.000) 1.186 8.832 ( -0.489 -0.282 0.000) 0.564 10.652 ( -2.862 -1.652 0.000) 3.304 10.682 ( -2.052 -1.185 0.000) 2.369 10.751 ( 0.823 0.475 0.000) 0.950 11.553 ( -5.251 -3.031 0.000) 6.063 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 14.891 8.597 0.000) 17.194 1.419 ( 13.237 7.643 0.000) 15.285 1.794 ( -0.635 -0.367 0.000) 0.734 2.003 ( 3.255 1.879 0.000) 3.758 2.365 ( 23.812 13.748 0.000) 27.496 3.016 ( -13.459 -7.771 0.000) 15.541 3.434 ( 11.687 6.747 0.000) 13.495 4.342 ( 10.613 6.127 0.000) 12.254 4.831 ( 9.699 5.600 0.000) 11.199 4.878 ( -8.592 -4.960 0.000) 9.921 5.471 ( 21.613 12.479 0.000) 24.957 6.182 ( 14.020 8.095 0.000) 16.189 8.385 ( -0.901 -0.520 0.000) 1.041 8.817 ( -0.816 -0.471 0.000) 0.942 10.569 ( -4.327 -2.498 0.000) 4.997 10.628 ( -2.673 -1.543 0.000) 3.086 10.757 ( -0.517 -0.299 0.000) 0.598 11.406 ( -7.558 -4.364 0.000) 8.728 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 2.959 1.708 0.000) 3.417 1.664 ( 10.357 5.980 0.000) 11.959 1.831 ( 4.830 2.789 0.000) 5.577 2.075 ( 2.950 1.703 0.000) 3.406 2.649 ( -6.723 -3.881 0.000) 7.763 2.879 ( 9.789 5.651 0.000) 11.303 3.675 ( 8.877 5.125 0.000) 10.250 4.592 ( 10.624 6.134 0.000) 12.267 4.679 ( -8.286 -4.784 0.000) 9.567 5.063 ( 10.287 5.939 0.000) 11.879 5.920 ( 16.932 9.775 0.000) 19.551 6.577 ( 19.930 11.507 0.000) 23.013 8.368 ( -0.590 -0.341 0.000) 0.681 8.796 ( -0.913 -0.527 0.000) 1.054 10.464 ( -4.562 -2.634 0.000) 5.268 10.560 ( -3.199 -1.847 0.000) 3.694 10.725 ( -2.144 -1.238 0.000) 2.475 11.215 ( -8.911 -5.145 0.000) 10.290 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -1.787 -1.032 0.000) 2.064 1.851 ( 6.054 3.495 0.000) 6.990 1.964 ( 5.328 3.076 0.000) 6.152 2.133 ( 2.030 1.172 0.000) 2.344 2.449 ( -7.607 -4.392 0.000) 8.783 3.103 ( 7.226 4.172 0.000) 8.344 3.823 ( 3.926 2.267 0.000) 4.534 4.524 ( -4.823 -2.784 0.000) 5.569 4.802 ( 7.284 4.205 0.000) 8.411 5.283 ( 8.480 4.896 0.000) 9.792 6.236 ( 10.667 6.159 0.000) 12.318 7.034 ( 18.339 10.588 0.000) 21.176 8.358 ( -0.371 -0.214 0.000) 0.428 8.778 ( -0.636 -0.367 0.000) 0.735 10.372 ( -3.288 -1.898 0.000) 3.797 10.487 ( -2.974 -1.717 0.000) 3.434 10.669 ( -2.395 -1.383 0.000) 2.766 11.013 ( -8.253 -4.765 0.000) 9.529 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -1.107 -0.639 0.000) 1.278 1.943 ( 1.992 1.150 0.000) 2.300 2.049 ( 1.917 1.107 0.000) 2.214 2.165 ( 0.721 0.416 0.000) 0.832 2.330 ( -2.635 -1.521 0.000) 3.043 3.207 ( 2.114 1.221 0.000) 2.441 3.867 ( 0.554 0.320 0.000) 0.640 4.460 ( -1.118 -0.645 0.000) 1.291 4.915 ( 2.521 1.455 0.000) 2.911 5.424 ( 3.348 1.933 0.000) 3.866 6.403 ( 3.774 2.179 0.000) 4.358 7.343 ( 7.493 4.326 0.000) 8.652 8.351 ( -0.149 -0.086 0.000) 0.172 8.768 ( -0.205 -0.118 0.000) 0.237 10.321 ( -1.128 -0.652 0.000) 1.303 10.435 ( -1.299 -0.750 0.000) 1.500 10.631 ( -0.820 -0.474 0.000) 0.947 10.867 ( -3.815 -2.203 0.000) 4.405 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 11.757 20.364 0.000) 23.514 0.926 ( 11.740 20.334 0.000) 23.480 1.502 ( 19.799 34.292 0.000) 39.597 1.829 ( -0.798 -1.382 0.000) 1.596 1.917 ( 1.533 2.655 0.000) 3.065 3.105 ( 5.776 10.005 0.000) 11.552 3.401 ( -7.248 -12.554 0.000) 14.496 4.125 ( 4.798 8.311 0.000) 9.597 4.555 ( 3.788 6.562 0.000) 7.577 4.865 ( 10.322 17.878 0.000) 20.644 5.090 ( -3.332 -5.772 0.000) 6.665 5.885 ( 3.819 6.615 0.000) 7.639 8.414 ( -0.562 -0.973 0.000) 1.123 8.834 ( -0.240 -0.416 0.000) 0.480 10.669 ( -1.334 -2.310 0.000) 2.668 10.694 ( -1.004 -1.738 0.000) 2.007 10.748 ( 0.615 1.064 0.000) 1.229 11.581 ( -2.778 -4.812 0.000) 5.557 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 12.260 15.704 0.000) 19.923 1.302 ( 11.803 13.651 0.000) 18.046 1.800 ( -0.859 -1.135 0.000) 1.424 1.980 ( 2.379 3.156 0.000) 3.952 2.150 ( 20.879 23.267 0.000) 31.261 3.120 ( -10.242 -12.606 0.000) 16.243 3.339 ( 8.972 10.477 0.000) 13.794 4.323 ( 5.443 13.836 0.000) 14.868 4.740 ( 8.613 7.935 0.000) 11.710 4.942 ( -6.141 -7.497 0.000) 9.690 5.272 ( 16.579 16.477 0.000) 23.374 6.069 ( 8.814 9.165 0.000) 12.716 8.394 ( -0.729 -0.746 0.000) 1.043 8.822 ( -0.552 -0.741 0.000) 0.924 10.609 ( -2.894 -2.580 0.000) 3.877 10.647 ( -1.919 -2.315 0.000) 3.007 10.763 ( -0.067 0.436 0.000) 0.441 11.455 ( -5.076 -6.942 0.000) 8.600 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 6.749 7.990 0.000) 10.459 1.588 ( 9.338 12.278 0.000) 15.426 1.792 ( 1.420 0.267 0.000) 1.444 2.054 ( 2.386 3.130 0.000) 3.936 2.631 ( 11.689 11.147 0.000) 16.152 2.839 ( -6.331 -8.558 0.000) 10.645 3.592 ( 8.585 8.799 0.000) 12.294 4.576 ( 5.882 16.751 0.000) 17.753 4.743 ( -7.181 -8.643 0.000) 11.237 4.982 ( 8.693 10.091 0.000) 13.319 5.723 ( 18.004 12.469 0.000) 21.900 6.378 ( 15.428 11.295 0.000) 19.121 8.378 ( -0.618 -0.154 0.000) 0.637 8.801 ( -0.729 -1.135 0.000) 1.349 10.520 ( -4.393 -2.323 0.000) 4.970 10.585 ( -2.408 -2.723 0.000) 3.635 10.748 ( -1.601 -0.702 0.000) 1.748 11.275 ( -6.508 -8.769 0.000) 10.920 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -2.152 2.772 0.000) 3.509 1.823 ( 5.335 9.867 0.000) 11.217 1.891 ( 6.506 3.001 0.000) 7.165 2.118 ( 1.735 2.342 0.000) 2.914 2.537 ( -8.569 -6.310 0.000) 10.641 2.989 ( 10.167 4.128 0.000) 10.973 3.784 ( 4.987 5.643 0.000) 7.531 4.549 ( -4.850 -8.367 0.000) 9.671 4.830 ( 3.173 17.330 0.000) 17.618 5.224 ( 7.208 10.349 0.000) 12.612 6.099 ( 13.437 8.143 0.000) 15.712 6.800 ( 19.753 10.307 0.000) 22.281 8.369 ( -0.613 0.572 0.000) 0.838 8.777 ( -0.474 -1.440 0.000) 1.516 10.423 ( -4.344 -1.463 0.000) 4.584 10.513 ( -2.685 -2.791 0.000) 3.873 10.697 ( -2.679 -1.695 0.000) 3.170 11.070 ( -6.502 -9.214 0.000) 11.277 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( -3.629 2.867 0.000) 4.625 1.966 ( 1.004 8.019 0.000) 8.082 2.012 ( 4.174 1.924 0.000) 4.596 2.156 ( 0.842 0.842 0.000) 1.191 2.371 ( -4.792 -3.248 0.000) 5.789 3.139 ( 5.686 -0.708 0.000) 5.730 3.869 ( 0.682 2.267 0.000) 2.367 4.432 ( -0.078 -6.460 0.000) 6.460 5.008 ( -2.155 16.260 0.000) 16.402 5.413 ( 3.602 8.013 0.000) 8.786 6.339 ( 7.291 4.077 0.000) 8.354 7.189 ( 14.994 4.605 0.000) 15.685 8.366 ( -0.796 1.173 0.000) 1.418 8.759 ( 0.166 -1.543 0.000) 1.552 10.353 ( -2.823 -0.020 0.000) 2.823 10.446 ( -1.848 -2.403 0.000) 3.032 10.637 ( -1.650 -1.976 0.000) 2.574 10.892 ( -4.164 -7.084 0.000) 8.217 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -2.380 4.122 0.000) 4.760 2.015 ( -3.426 5.933 0.000) 6.851 2.060 ( -0.005 0.009 0.000) 0.010 2.166 ( 0.195 -0.338 0.000) 0.391 2.313 ( 0.089 -0.154 0.000) 0.177 3.182 ( 2.085 -3.612 0.000) 4.170 3.880 ( -0.566 0.980 0.000) 1.131 4.404 ( 2.827 -4.897 0.000) 5.655 5.070 ( -7.943 13.758 0.000) 15.886 5.487 ( -2.439 4.224 0.000) 4.878 6.423 ( 0.138 -0.240 0.000) 0.277 7.349 ( 2.223 -3.850 0.000) 4.446 8.365 ( -0.839 1.452 0.000) 1.677 8.753 ( 0.800 -1.386 0.000) 1.600 10.329 ( -0.831 1.439 0.000) 1.661 10.415 ( 0.695 -1.203 0.000) 1.390 10.613 ( 0.761 -1.318 0.000) 1.521 10.816 ( 1.627 -2.819 0.000) 3.255 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 6.677 11.564 0.000) 13.353 1.572 ( 8.649 14.981 0.000) 17.298 1.782 ( -0.293 -0.508 0.000) 0.587 2.050 ( 2.115 3.662 0.000) 4.229 2.573 ( 10.670 18.481 0.000) 21.339 2.858 ( -7.664 -13.274 0.000) 15.327 3.561 ( 6.541 11.330 0.000) 13.082 4.633 ( 9.587 16.605 0.000) 19.173 4.761 ( -6.087 -10.543 0.000) 12.174 4.957 ( 7.790 13.493 0.000) 15.581 5.613 ( 10.222 17.706 0.000) 20.445 6.298 ( 8.042 13.929 0.000) 16.083 8.383 ( -0.179 -0.311 0.000) 0.359 8.801 ( -0.766 -1.327 0.000) 1.533 10.550 ( -1.976 -3.423 0.000) 3.953 10.591 ( -1.875 -3.247 0.000) 3.750 10.760 ( -0.494 -0.855 0.000) 0.988 11.283 ( -5.839 -10.113 0.000) 11.678 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -0.121 6.596 0.000) 6.597 1.810 ( 5.274 1.735 0.000) 5.552 1.841 ( 6.439 12.923 0.000) 14.438 2.116 ( 1.596 2.839 0.000) 3.257 2.608 ( -7.841 -8.640 0.000) 11.667 2.870 ( 8.716 6.796 0.000) 11.052 3.765 ( 5.315 8.281 0.000) 9.840 4.541 ( -6.137 -11.489 0.000) 13.025 4.957 ( 6.461 20.236 0.000) 21.243 5.239 ( 6.935 15.812 0.000) 17.266 5.956 ( 12.577 10.821 0.000) 16.592 6.614 ( 13.304 12.204 0.000) 18.054 8.383 ( -0.042 0.790 0.000) 0.791 8.771 ( -0.848 -1.939 0.000) 2.116 10.474 ( -3.268 -2.505 0.000) 4.117 10.525 ( -2.117 -3.151 0.000) 3.796 10.725 ( -2.188 -1.705 0.000) 2.774 11.068 ( -6.080 -11.732 0.000) 13.214 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -3.628 5.039 0.000) 6.209 1.945 ( 5.997 2.451 0.000) 6.478 2.043 ( 2.527 11.938 0.000) 12.203 2.154 ( 0.514 1.056 0.000) 1.175 2.424 ( -5.652 -4.719 0.000) 7.363 3.021 ( 6.051 -1.054 0.000) 6.143 3.889 ( 1.217 4.675 0.000) 4.830 4.355 ( -1.704 -10.809 0.000) 10.942 5.238 ( 1.189 22.259 0.000) 22.291 5.472 ( 1.809 15.061 0.000) 15.169 6.234 ( 10.108 5.278 0.000) 11.403 6.962 ( 15.499 5.568 0.000) 16.469 8.394 ( -0.381 1.968 0.000) 2.005 8.738 ( -0.252 -2.526 0.000) 2.538 10.401 ( -2.768 -1.083 0.000) 2.972 10.457 ( -2.453 -2.466 0.000) 3.478 10.655 ( -3.128 -2.532 0.000) 4.024 10.867 ( -3.599 -10.722 0.000) 11.310 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -4.167 6.257 0.000) 7.518 2.043 ( 2.848 1.212 0.000) 3.095 2.156 ( -0.026 -0.943 0.000) 0.944 2.158 ( -2.558 11.043 0.000) 11.335 2.323 ( -2.320 -1.602 0.000) 2.819 3.074 ( 4.550 -5.658 0.000) 7.260 3.910 ( -1.396 1.848 0.000) 2.316 4.279 ( 3.397 -8.556 0.000) 9.206 5.415 ( -7.910 23.704 0.000) 24.989 5.588 ( -2.276 9.279 0.000) 9.554 6.392 ( 4.123 1.184 0.000) 4.289 7.201 ( 9.848 -3.587 0.000) 10.481 8.405 ( -1.177 2.672 0.000) 2.920 8.717 ( 0.901 -2.738 0.000) 2.883 10.368 ( -1.047 1.167 0.000) 1.568 10.397 ( -1.547 -1.979 0.000) 2.512 10.588 ( -0.779 -2.896 0.000) 2.999 10.752 ( 0.433 -6.604 0.000) 6.618 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 1.445 2.503 0.000) 2.890 1.878 ( 3.055 5.291 0.000) 6.110 2.085 ( 6.551 11.347 0.000) 13.102 2.156 ( 0.564 0.976 0.000) 1.127 2.454 ( -3.654 -6.328 0.000) 7.307 2.954 ( 0.946 1.638 0.000) 1.892 3.905 ( 3.181 5.509 0.000) 6.361 4.309 ( -6.406 -11.096 0.000) 12.812 5.329 ( 9.683 16.771 0.000) 19.366 5.585 ( 10.173 17.621 0.000) 20.347 6.146 ( 4.877 8.447 0.000) 9.754 6.842 ( 5.954 10.313 0.000) 11.908 8.409 ( 1.003 1.738 0.000) 2.007 8.726 ( -1.427 -2.471 0.000) 2.853 10.418 ( -1.751 -3.034 0.000) 3.503 10.471 ( -1.260 -2.182 0.000) 2.520 10.679 ( -1.718 -2.976 0.000) 3.437 10.834 ( -6.451 -11.173 0.000) 12.902 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -2.683 6.460 0.000) 6.995 1.986 ( 5.000 1.650 0.000) 5.266 2.151 ( -0.752 -1.486 0.000) 1.666 2.268 ( 2.089 8.337 0.000) 8.595 2.371 ( -2.581 1.592 0.000) 3.032 2.949 ( 1.742 -6.002 0.000) 6.249 3.964 ( -1.695 2.899 0.000) 3.358 4.145 ( 0.510 -9.661 0.000) 9.674 5.613 ( 5.022 14.325 0.000) 15.180 5.852 ( -4.116 22.559 0.000) 22.932 6.300 ( 7.448 1.364 0.000) 7.572 7.002 ( 7.313 -1.778 0.000) 7.526 8.446 ( 0.226 3.196 0.000) 3.204 8.679 ( -0.471 -3.408 0.000) 3.440 10.366 ( -0.875 -2.250 0.000) 2.414 10.437 ( -1.723 0.487 0.000) 1.790 10.597 ( -4.127 -3.284 0.000) 5.275 10.671 ( -0.075 -8.448 0.000) 8.448 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( -4.170 7.223 0.000) 8.341 2.056 ( 0.206 -0.357 0.000) 0.412 2.120 ( 1.380 -2.391 0.000) 2.761 2.302 ( 0.223 -0.387 0.000) 0.447 2.389 ( -6.524 11.299 0.000) 13.047 2.927 ( 4.998 -8.657 0.000) 9.997 3.946 ( -1.180 2.043 0.000) 2.359 4.116 ( 4.232 -7.330 0.000) 8.465 5.744 ( -3.985 6.902 0.000) 7.969 5.908 ( -13.495 23.374 0.000) 26.989 6.385 ( 1.104 -1.913 0.000) 2.209 7.055 ( 5.906 -10.229 0.000) 11.812 8.467 ( -1.960 3.394 0.000) 3.919 8.655 ( 1.921 -3.326 0.000) 3.841 10.348 ( 0.927 -1.606 0.000) 1.854 10.423 ( -1.735 3.005 0.000) 3.469 10.535 ( 1.134 -1.964 0.000) 2.268 10.634 ( 3.119 -5.402 0.000) 6.238 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 2.666 4.617 0.000) 5.331 2.015 ( 1.129 1.955 0.000) 2.258 2.095 ( -2.352 -4.074 0.000) 4.704 2.298 ( -0.268 -0.465 0.000) 0.536 2.544 ( 5.819 10.078 0.000) 11.637 2.799 ( -4.770 -8.261 0.000) 9.540 4.002 ( -0.077 -0.133 0.000) 0.154 4.004 ( -1.649 -2.856 0.000) 3.298 5.816 ( 3.360 5.819 0.000) 6.720 6.246 ( 7.041 12.195 0.000) 14.082 6.307 ( 0.827 1.433 0.000) 1.655 6.907 ( -3.407 -5.901 0.000) 6.814 8.515 ( 1.962 3.398 0.000) 3.924 8.608 ( -1.983 -3.434 0.000) 3.966 10.331 ( -0.594 -1.028 0.000) 1.187 10.466 ( 1.321 2.287 0.000) 2.641 10.533 ( -1.802 -3.121 0.000) 3.604 10.550 ( -1.909 -3.307 0.000) 3.818 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 -0.000 27.411) 27.411 0.557 ( -0.000 0.000 27.411) 27.411 0.819 ( 0.000 0.000 41.471) 41.471 1.815 ( 0.000 0.000 -4.794) 4.794 1.815 ( 0.000 -0.000 -4.794) 4.794 3.468 ( 0.000 -0.000 -21.521) 21.521 4.015 ( 0.000 0.000 3.708) 3.708 4.015 ( 0.000 0.000 3.708) 3.708 4.407 ( -0.000 -0.000 -2.308) 2.308 4.407 ( -0.000 -0.000 -2.308) 2.308 5.377 ( -0.000 0.000 15.103) 15.103 6.143 ( 0.000 0.000 -0.135) 0.135 8.803 ( -0.000 -0.000 2.054) 2.054 8.862 ( 0.000 -0.000 1.901) 1.901 10.719 ( -0.000 0.000 0.158) 0.158 10.719 ( 0.000 0.000 0.158) 0.158 10.729 ( 0.000 -0.000 -0.007) 0.007 10.729 ( -0.000 -0.000 -0.007) 0.007 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 13.631 7.870 13.672) 20.848 0.743 ( 13.846 7.994 19.038) 24.860 1.271 ( 27.089 15.640 28.058) 42.019 1.801 ( -1.136 -0.656 -5.086) 5.253 1.836 ( 1.770 1.022 -4.614) 5.046 3.391 ( -6.231 -3.597 -18.224) 19.593 3.791 ( -11.914 -6.879 32.747) 35.520 4.052 ( 3.393 1.959 3.918) 5.541 4.461 ( 4.550 2.627 -2.381) 5.768 4.569 ( 12.993 7.501 -2.434) 15.199 5.313 ( -5.430 -3.135 13.121) 14.542 5.918 ( -8.112 -4.683 6.188) 11.226 8.590 ( -8.092 -4.672 10.428) 14.002 8.856 ( -0.569 -0.328 1.400) 1.546 10.702 ( -1.368 -0.790 0.208) 1.594 10.718 ( -1.059 -0.611 -0.042) 1.223 10.737 ( 1.440 0.831 0.836) 1.861 11.165 ( 17.986 10.384 -23.239) 31.167 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 18.959 10.946 0.702) 21.903 1.095 ( 15.772 9.106 10.298) 20.922 1.772 ( -1.051 -0.607 -5.083) 5.226 1.892 ( 3.070 1.772 -4.096) 5.417 1.893 ( 26.106 15.073 15.722) 33.998 3.208 ( -9.426 -5.442 -11.203) 15.620 3.645 ( -1.120 -0.646 35.413) 35.437 4.175 ( 7.413 4.280 4.220) 9.544 4.605 ( 7.801 4.504 -2.476) 9.342 4.933 ( 14.633 8.448 -4.157) 17.401 5.164 ( -3.784 -2.184 9.816) 10.744 5.906 ( 5.725 3.305 -2.895) 7.216 8.481 ( -2.670 -1.542 6.774) 7.442 8.839 ( -0.872 -0.503 0.458) 1.106 10.655 ( -2.805 -1.619 0.294) 3.252 10.681 ( -2.102 -1.214 -0.103) 2.429 10.772 ( 1.364 0.787 2.161) 2.674 11.366 ( 1.794 1.036 -14.916) 15.059 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 14.235 8.218 -0.117) 16.437 1.432 ( 13.317 7.689 5.538) 16.344 1.766 ( 0.877 0.506 -3.044) 3.208 1.970 ( 3.589 2.072 -3.344) 5.325 2.425 ( 19.675 11.359 5.630) 23.406 2.971 ( -10.925 -6.308 -4.390) 13.357 3.692 ( 4.171 2.408 22.932) 23.433 4.384 ( 10.492 6.058 4.156) 12.809 4.807 ( 9.688 5.594 -2.492) 11.461 4.860 ( -10.287 -5.939 -2.188) 12.078 5.498 ( 21.746 12.555 3.057) 25.295 6.138 ( 14.131 8.158 -4.740) 16.991 8.439 ( -1.268 -0.732 5.315) 5.513 8.817 ( -1.044 -0.603 -0.218) 1.225 10.574 ( -4.226 -2.440 0.488) 4.904 10.625 ( -2.793 -1.613 -0.306) 3.240 10.787 ( -0.278 -0.160 3.063) 3.080 11.321 ( -4.812 -2.778 -7.722) 9.513 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 5.480 3.164 2.572) 6.831 1.695 ( 9.595 5.540 3.092) 11.503 1.840 ( 5.895 3.403 0.579) 6.831 2.050 ( 3.262 1.884 -2.553) 4.550 2.662 ( -7.060 -4.076 1.242) 8.246 2.842 ( 8.193 4.730 -3.262) 10.007 3.798 ( 4.464 2.577 11.534) 12.633 4.631 ( 10.477 6.049 3.819) 12.686 4.632 ( -8.921 -5.151 -4.593) 11.279 5.037 ( 10.194 5.886 -2.577) 12.050 5.964 ( 18.008 10.397 4.337) 21.242 6.535 ( 19.947 11.517 -4.293) 23.430 8.418 ( -0.645 -0.373 4.922) 4.978 8.792 ( -1.070 -0.618 -0.599) 1.373 10.471 ( -4.496 -2.596 0.698) 5.238 10.554 ( -3.316 -1.914 -0.592) 3.874 10.757 ( -2.212 -1.277 3.210) 4.102 11.173 ( -7.644 -4.413 -4.013) 9.696 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 1.628 0.940 9.079) 9.272 1.870 ( 5.705 3.294 1.899) 6.856 1.984 ( 5.519 3.186 1.938) 6.661 2.114 ( 2.244 1.295 -1.924) 3.227 2.450 ( -8.500 -4.908 0.489) 9.828 3.029 ( 6.008 3.469 -6.969) 9.833 3.874 ( 1.910 1.103 4.916) 5.388 4.473 ( -4.743 -2.738 -5.043) 7.445 4.838 ( 7.259 4.191 3.640) 9.138 5.255 ( 8.307 4.796 -2.889) 10.018 6.304 ( 11.608 6.702 6.654) 14.965 6.989 ( 18.085 10.441 -4.558) 21.374 8.408 ( -0.303 -0.175 4.887) 4.899 8.770 ( -0.777 -0.449 -0.890) 1.263 10.379 ( -3.296 -1.903 0.770) 3.882 10.479 ( -3.023 -1.745 -0.784) 3.578 10.698 ( -2.637 -1.522 2.800) 4.137 10.993 ( -7.597 -4.386 -2.053) 9.010 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 0.456 0.263 14.857) 14.866 1.957 ( 1.890 1.091 1.407) 2.596 2.071 ( 2.001 1.155 2.551) 3.442 2.149 ( 0.795 0.459 -1.586) 1.832 2.311 ( -3.259 -1.882 -1.805) 4.174 3.115 ( 1.745 1.008 -8.863) 9.089 3.892 ( 0.078 0.045 2.533) 2.535 4.411 ( -1.081 -0.624 -4.976) 5.130 4.952 ( 2.537 1.465 3.670) 4.696 5.392 ( 3.260 1.882 -3.213) 4.949 6.487 ( 4.126 2.382 8.165) 9.453 7.293 ( 7.339 4.237 -5.093) 9.887 8.403 ( -0.095 -0.055 4.990) 4.991 8.758 ( -0.266 -0.154 -1.093) 1.135 10.328 ( -1.153 -0.666 0.718) 1.512 10.427 ( -1.300 -0.751 -0.827) 1.714 10.654 ( -0.986 -0.569 2.259) 2.530 10.857 ( -3.557 -2.054 -1.032) 4.235 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 11.044 19.130 2.232) 22.201 1.002 ( 9.385 16.256 12.112) 22.339 1.729 ( 15.536 26.910 18.917) 36.378 1.779 ( -0.770 -1.333 -5.248) 5.469 1.875 ( 1.684 2.918 -4.235) 5.412 3.263 ( -5.146 -8.914 -13.204) 16.742 3.654 ( -2.186 -3.786 37.365) 37.620 4.160 ( 4.703 8.145 3.634) 10.083 4.542 ( 3.854 6.675 -1.437) 7.841 4.830 ( 9.497 16.449 -3.563) 19.325 5.204 ( -3.939 -6.823 10.507) 13.133 5.876 ( 1.410 2.442 -1.253) 3.086 8.500 ( -1.994 -3.453 7.554) 8.542 8.844 ( -0.480 -0.831 0.699) 1.187 10.672 ( -1.299 -2.249 0.292) 2.614 10.694 ( -1.007 -1.745 0.003) 2.015 10.765 ( 0.923 1.598 1.705) 2.513 11.343 ( 2.640 4.572 -17.614) 18.388 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 12.453 14.199 -0.539) 18.894 1.332 ( 10.819 13.797 6.702) 18.770 1.760 ( -0.055 -0.423 -4.222) 4.243 1.946 ( 2.621 3.563 -3.502) 5.641 2.248 ( 17.032 19.031 9.017) 27.084 3.055 ( -7.981 -9.677 -6.386) 14.076 3.659 ( 2.559 2.589 27.242) 27.484 4.357 ( 5.805 13.048 3.417) 14.684 4.724 ( 7.892 8.309 -1.735) 11.590 4.938 ( -6.290 -7.545 -1.374) 9.918 5.306 ( 15.133 15.344 4.215) 21.960 6.022 ( 8.741 8.696 -4.921) 13.275 8.451 ( -1.199 -1.351 5.586) 5.871 8.824 ( -0.761 -0.991 -0.030) 1.250 10.613 ( -2.836 -2.508 0.423) 3.810 10.647 ( -2.048 -2.228 -0.057) 3.026 10.788 ( 0.261 0.547 2.624) 2.693 11.344 ( -2.229 -3.650 -9.748) 10.645 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 7.657 8.195 0.441) 11.224 1.628 ( 8.888 11.153 3.494) 14.683 1.785 ( 3.102 1.777 -0.766) 3.656 2.029 ( 2.607 3.697 -2.538) 5.187 2.647 ( 10.276 9.578 1.599) 14.138 2.821 ( -6.516 -7.864 -1.722) 10.357 3.758 ( 4.134 4.329 15.309) 16.437 4.602 ( 5.699 13.434 2.146) 14.750 4.714 ( -7.745 -6.445 -2.497) 10.381 4.966 ( 8.192 10.469 -1.754) 13.409 5.758 ( 18.537 13.008 3.553) 22.923 6.335 ( 15.744 11.469 -4.486) 19.988 8.427 ( -0.707 -0.418 4.889) 4.958 8.798 ( -0.863 -1.257 -0.464) 1.594 10.527 ( -4.314 -2.261 0.616) 4.910 10.583 ( -2.641 -2.603 -0.266) 3.718 10.777 ( -1.424 -0.982 2.934) 3.407 11.221 ( -5.107 -7.327 -5.114) 10.292 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 1.599 3.271 4.002) 5.410 1.850 ( 5.218 9.175 2.473) 10.841 1.909 ( 6.452 3.789 1.752) 7.684 2.101 ( 1.783 2.961 -1.610) 3.813 2.546 ( -8.945 -6.531 1.141) 11.134 2.936 ( 8.362 3.629 -4.861) 10.331 3.859 ( 2.448 3.476 7.017) 8.205 4.500 ( -4.883 -8.029 -4.745) 10.528 4.863 ( 3.209 16.848 3.263) 17.458 5.205 ( 6.740 10.978 -1.964) 13.031 6.152 ( 14.492 8.392 5.271) 17.556 6.759 ( 19.545 10.319 -4.219) 22.501 8.416 ( -0.501 0.314 4.632) 4.669 8.771 ( -0.612 -1.490 -0.728) 1.768 10.431 ( -4.332 -1.448 0.743) 4.628 10.508 ( -2.881 -2.653 -0.512) 3.950 10.724 ( -2.637 -2.155 2.695) 4.343 11.044 ( -5.820 -8.452 -2.611) 10.589 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 0.019 2.108 9.759) 9.984 1.987 ( 1.086 7.636 2.112) 7.997 2.036 ( 4.034 2.864 2.564) 5.572 2.143 ( 0.625 1.240 -1.139) 1.796 2.363 ( -5.810 -3.585 -0.431) 6.840 3.061 ( 4.619 -0.465 -7.550) 8.863 3.901 ( -0.262 1.534 3.141) 3.505 4.389 ( -0.238 -5.729 -4.385) 7.218 5.039 ( -1.888 15.770 3.129) 16.187 5.393 ( 2.989 8.903 -2.161) 9.637 6.410 ( 8.231 3.752 6.994) 11.435 7.142 ( 14.677 4.512 -4.778) 16.081 8.414 ( -0.552 0.861 4.604) 4.716 8.751 ( 0.029 -1.523 -0.938) 1.789 10.360 ( -2.860 -0.089 0.693) 2.945 10.440 ( -1.954 -2.176 -0.587) 2.983 10.660 ( -1.680 -2.370 2.228) 3.661 10.879 ( -3.849 -6.716 -1.297) 7.848 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -0.885 1.533 12.508) 12.633 2.036 ( -3.289 5.698 2.123) 6.913 2.090 ( -0.726 1.258 3.715) 3.988 2.151 ( 0.160 -0.276 -1.507) 1.541 2.293 ( -0.020 0.035 -2.108) 2.109 3.096 ( 1.660 -2.875 -8.372) 9.006 3.901 ( -0.544 0.942 2.243) 2.493 4.362 ( 2.407 -4.168 -4.248) 6.420 5.102 ( -7.642 13.236 3.136) 15.602 5.465 ( -3.050 5.283 -2.265) 6.507 6.500 ( 0.598 -1.035 7.667) 7.759 7.298 ( 2.202 -3.815 -5.146) 6.773 8.413 ( -0.619 1.072 4.642) 4.804 8.744 ( 0.745 -1.291 -1.029) 1.811 10.335 ( -0.778 1.348 0.606) 1.670 10.410 ( 0.529 -0.917 -0.538) 1.187 10.632 ( 0.876 -1.518 1.962) 2.630 10.807 ( 1.606 -2.781 -0.843) 3.320 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 6.999 12.123 -0.197) 14.000 1.605 ( 7.462 12.925 3.104) 15.244 1.769 ( 1.108 1.919 -1.229) 2.534 2.026 ( 2.459 4.260 -2.419) 5.481 2.597 ( 8.834 15.300 2.399) 17.829 2.842 ( -6.569 -11.377 -1.580) 13.232 3.744 ( 3.194 5.532 16.644) 17.828 4.629 ( 5.365 9.293 -0.800) 10.760 4.765 ( -2.622 -4.541 0.567) 5.274 4.945 ( 7.770 13.458 -1.265) 15.592 5.647 ( 10.492 18.173 3.630) 21.296 6.252 ( 8.288 14.356 -4.766) 17.248 8.431 ( -0.367 -0.635 4.826) 4.881 8.799 ( -0.856 -1.483 -0.415) 1.763 10.556 ( -1.950 -3.378 0.524) 3.935 10.593 ( -1.839 -3.186 0.097) 3.680 10.785 ( -0.588 -1.018 2.572) 2.828 11.224 ( -4.692 -8.126 -5.551) 10.902 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 1.172 6.994 0.573) 7.115 1.801 ( 6.928 4.218 -0.328) 8.118 1.893 ( 5.408 10.767 4.047) 12.710 2.104 ( 1.835 3.514 -1.157) 4.129 2.616 ( -7.491 -8.458 0.982) 11.341 2.842 ( 7.100 5.847 -2.513) 9.535 3.856 ( 3.023 5.234 8.406) 10.353 4.496 ( -5.911 -10.914 -4.372) 13.159 4.988 ( 6.045 19.787 2.937) 20.897 5.227 ( 7.090 15.899 -1.171) 17.447 6.000 ( 12.878 11.258 4.505) 17.688 6.575 ( 13.374 12.340 -4.043) 18.641 8.426 ( -0.104 0.435 4.283) 4.306 8.766 ( -0.916 -1.981 -0.606) 2.265 10.481 ( -3.166 -2.526 0.647) 4.102 10.526 ( -2.357 -2.954 0.047) 3.780 10.745 ( -2.184 -2.262 2.078) 3.769 11.039 ( -5.390 -10.622 -2.800) 12.236 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -0.869 4.896 4.278) 6.559 1.953 ( 6.271 2.710 0.610) 6.858 2.077 ( 2.502 11.260 3.269) 11.989 2.150 ( 0.463 1.703 -0.214) 1.778 2.429 ( -6.279 -4.846 0.936) 7.986 2.967 ( 4.866 -0.720 -5.227) 7.178 3.929 ( 0.019 3.433 3.805) 5.125 4.322 ( -1.563 -9.623 -3.245) 10.275 5.262 ( 0.990 22.072 2.354) 22.220 5.468 ( 1.993 15.699 -0.586) 15.835 6.287 ( 10.634 4.908 5.292) 12.852 6.920 ( 15.175 5.447 -4.290) 16.684 8.434 ( -0.242 1.476 3.874) 4.152 8.732 ( -0.355 -2.452 -0.687) 2.571 10.409 ( -2.784 -1.124 0.694) 3.081 10.456 ( -2.657 -2.240 -0.135) 3.478 10.671 ( -2.932 -3.113 1.618) 4.572 10.855 ( -3.372 -10.095 -1.254) 10.717 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -1.962 4.425 7.366) 8.814 2.060 ( 3.260 1.653 1.484) 3.944 2.147 ( -0.649 -0.414 -0.748) 1.073 2.197 ( -1.748 10.345 4.000) 11.228 2.313 ( -3.457 -1.439 -0.672) 3.804 3.010 ( 3.658 -4.567 -6.311) 8.606 3.932 ( -1.649 1.574 2.218) 3.180 4.256 ( 2.925 -7.263 -2.377) 8.183 5.434 ( -7.779 23.070 1.898) 24.420 5.593 ( -2.792 10.898 0.244) 11.253 6.447 ( 4.895 -0.037 5.672) 7.492 7.153 ( 9.626 -3.641 -4.923) 11.408 8.443 ( -0.856 2.064 3.684) 4.309 8.710 ( 0.769 -2.564 -0.730) 2.774 10.373 ( -1.217 1.073 0.469) 1.689 10.398 ( -1.498 -1.683 0.001) 2.253 10.603 ( -0.613 -3.201 1.502) 3.588 10.745 ( 0.428 -6.433 -0.751) 6.491 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 2.159 3.739 2.047) 4.778 1.884 ( 3.137 5.433 0.572) 6.299 2.115 ( 6.103 10.572 2.823) 12.529 2.155 ( 0.832 1.441 0.025) 1.664 2.463 ( -3.685 -6.383 1.335) 7.491 2.914 ( 0.797 1.381 -3.890) 4.204 3.951 ( 2.259 3.912 4.143) 6.130 4.281 ( -5.765 -9.985 -2.718) 11.846 5.359 ( 9.828 17.023 2.855) 19.862 5.574 ( 10.189 17.649 -1.165) 20.412 6.195 ( 4.845 8.391 5.000) 10.903 6.803 ( 5.833 10.103 -4.082) 12.359 8.444 ( 0.772 1.337 3.500) 3.825 8.722 ( -1.394 -2.415 -0.555) 2.843 10.424 ( -1.723 -2.984 0.672) 3.511 10.474 ( -1.273 -2.204 0.219) 2.555 10.688 ( -1.995 -3.455 0.982) 4.108 10.823 ( -6.015 -10.419 -1.014) 12.073 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -1.639 5.931 3.720) 7.190 1.999 ( 5.317 1.886 1.122) 5.752 2.156 ( -0.963 -0.995 0.564) 1.495 2.274 ( 1.451 5.069 0.005) 5.273 2.389 ( -2.132 3.849 2.626) 5.124 2.909 ( 1.328 -4.968 -3.974) 6.499 3.988 ( -2.164 2.371 2.189) 3.885 4.139 ( 0.811 -8.286 -0.619) 8.348 5.651 ( 4.698 15.765 3.495) 16.818 5.848 ( -3.041 22.183 -0.401) 22.394 6.339 ( 6.926 0.314 4.057) 8.033 6.957 ( 7.092 -2.010 -4.634) 8.707 8.474 ( 0.240 2.573 2.747) 3.772 8.676 ( -0.502 -3.167 -0.348) 3.225 10.374 ( -0.916 -2.121 0.770) 2.435 10.438 ( -1.844 0.437 0.042) 1.896 10.604 ( -3.622 -3.586 0.680) 5.141 10.669 ( -0.353 -8.138 -0.291) 8.151 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -3.257 5.641 4.406) 7.865 2.080 ( 0.194 -0.335 2.368) 2.400 2.118 ( 0.988 -1.710 -0.271) 1.993 2.288 ( 0.190 -0.330 -1.432) 1.482 2.420 ( -5.989 10.374 3.257) 12.414 2.889 ( 4.144 -7.178 -3.755) 9.100 3.965 ( -1.147 1.987 1.909) 2.985 4.118 ( 3.608 -6.250 0.072) 7.217 5.789 ( -5.124 8.875 4.112) 11.042 5.913 ( -13.174 22.818 0.400) 26.351 6.410 ( 2.013 -3.487 2.866) 4.942 7.006 ( 5.938 -10.285 -4.974) 12.876 8.492 ( -1.579 2.734 2.407) 3.970 8.653 ( 1.733 -3.002 -0.213) 3.473 10.356 ( 0.791 -1.370 0.785) 1.766 10.423 ( -1.611 2.791 -0.087) 3.224 10.546 ( 1.227 -2.126 1.052) 2.671 10.629 ( 3.034 -5.255 -0.465) 6.085 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 2.267 3.927 2.836) 5.349 2.031 ( 1.312 2.272 1.589) 3.067 2.109 ( -2.106 -3.647 1.373) 4.429 2.284 ( -0.302 -0.523 -1.393) 1.518 2.559 ( 5.203 9.012 1.593) 10.528 2.782 ( -4.091 -7.085 -1.691) 8.354 4.018 ( -1.302 -2.256 1.345) 2.932 4.021 ( -0.147 -0.255 1.715) 1.740 5.886 ( 4.181 7.242 6.727) 10.732 6.239 ( 7.283 12.614 -0.738) 14.584 6.319 ( -0.066 -0.114 1.437) 1.443 6.856 ( -3.632 -6.291 -5.216) 8.943 8.531 ( 1.658 2.871 1.552) 3.661 8.612 ( -1.772 -3.070 0.307) 3.558 10.341 ( -0.546 -0.945 1.044) 1.511 10.465 ( 1.155 2.001 -0.354) 2.337 10.540 ( -1.717 -2.973 0.613) 3.487 10.549 ( -1.868 -3.236 -0.020) 3.736 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 0.000 0.000 22.397) 22.397 1.044 ( -0.000 -0.000 22.397) 22.397 1.598 ( 0.000 0.000 38.676) 38.676 1.672 ( 0.000 -0.000 -10.093) 10.093 1.672 ( -0.000 -0.000 -10.093) 10.093 2.952 ( 0.000 0.000 -30.392) 30.392 4.112 ( 0.000 0.000 5.997) 5.997 4.112 ( 0.000 0.000 5.997) 5.997 4.340 ( 0.000 0.000 -4.582) 4.582 4.340 ( 0.000 0.000 -4.582) 4.582 5.696 ( 0.000 0.000 16.105) 16.105 6.108 ( 0.000 0.000 -4.212) 4.212 8.854 ( -0.000 0.000 2.857) 2.857 8.898 ( 0.000 0.000 1.260) 1.260 10.722 ( 0.000 0.000 0.214) 0.214 10.722 ( 0.000 -0.000 0.214) 0.214 10.728 ( 0.000 -0.000 -0.062) 0.062 10.728 ( 0.000 0.000 -0.062) 0.062 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.233 0.135 21.490) 21.491 1.130 ( 7.062 4.077 19.306) 20.958 1.647 ( -1.705 -0.984 -10.836) 11.014 1.699 ( 2.344 1.353 -9.531) 9.908 1.842 ( 16.702 9.643 29.858) 35.545 2.949 ( -0.308 -0.178 -25.992) 25.994 4.155 ( 3.762 2.172 6.283) 7.638 4.170 ( 4.186 2.417 12.237) 13.157 4.391 ( 4.398 2.539 -4.735) 6.943 4.493 ( 12.363 7.138 -5.408) 15.265 5.596 ( -8.172 -4.718 14.559) 17.349 5.956 ( -10.279 -5.935 -2.215) 12.074 8.753 ( -6.406 -3.698 6.583) 9.902 8.876 ( -1.689 -0.975 0.205) 1.961 10.707 ( -1.291 -0.745 0.296) 1.519 10.716 ( -1.111 -0.642 -0.129) 1.290 10.761 ( 3.008 1.736 1.693) 3.864 10.898 ( 11.192 6.462 -7.365) 14.875 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 11.408 6.586 10.460) 16.820 1.336 ( 10.247 5.916 13.329) 17.823 1.622 ( 0.148 0.085 -10.322) 10.324 1.774 ( 4.052 2.339 -8.065) 9.324 2.235 ( 16.429 9.485 18.442) 26.457 2.929 ( -1.695 -0.979 -16.540) 16.655 4.234 ( 0.018 0.010 23.853) 23.853 4.285 ( 7.563 4.366 6.662) 10.984 4.532 ( 7.747 4.473 -4.918) 10.208 4.814 ( 11.381 6.571 -8.450) 15.624 5.394 ( -5.293 -3.056 12.930) 14.301 5.812 ( 0.432 0.250 -6.974) 6.992 8.634 ( -3.775 -2.180 8.055) 9.159 8.833 ( -1.863 -1.075 -1.492) 2.618 10.663 ( -2.650 -1.530 0.437) 3.091 10.677 ( -2.242 -1.295 -0.245) 2.601 10.834 ( 2.811 1.623 4.196) 5.305 11.105 ( 5.671 3.274 -10.965) 12.772 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 13.508 7.799 3.306) 15.945 1.572 ( 9.949 5.744 8.280) 14.161 1.675 ( 4.663 2.692 -6.203) 8.215 1.876 ( 4.695 2.711 -6.216) 8.248 2.560 ( 11.531 6.658 7.782) 15.423 2.858 ( -4.701 -2.714 -6.914) 8.790 4.167 ( -4.771 -2.755 23.332) 23.973 4.492 ( 10.197 5.888 6.528) 13.464 4.735 ( 9.719 5.611 -4.876) 12.236 4.770 ( -11.323 -6.537 -7.644) 15.145 5.603 ( 19.794 11.428 7.843) 24.165 5.997 ( 14.592 8.425 -9.461) 19.324 8.573 ( -1.800 -1.039 7.767) 8.040 8.794 ( -1.526 -0.881 -2.443) 3.012 10.586 ( -3.943 -2.276 0.778) 4.619 10.616 ( -3.115 -1.798 -0.597) 3.646 10.871 ( 0.209 0.121 5.483) 5.489 11.152 ( -1.122 -0.648 -8.780) 8.875 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 9.313 5.377 3.598) 11.340 1.777 ( 7.773 4.488 5.050) 10.299 1.834 ( 8.699 5.022 -1.549) 10.163 1.980 ( 4.209 2.430 -4.517) 6.636 2.692 ( -6.165 -3.559 1.727) 7.325 2.777 ( 4.111 2.373 -3.017) 5.625 4.063 ( -3.775 -2.179 14.355) 15.002 4.508 ( -9.946 -5.743 -8.066) 14.035 4.730 ( 10.174 5.874 6.098) 13.236 4.964 ( 10.020 5.785 -4.867) 12.553 6.080 ( 19.949 11.518 7.360) 24.182 6.413 ( 20.350 11.749 -8.045) 24.838 8.543 ( -0.911 -0.526 7.350) 7.424 8.762 ( -1.300 -0.751 -2.765) 3.146 10.490 ( -4.296 -2.481 1.170) 5.097 10.538 ( -3.615 -2.087 -1.064) 4.308 10.843 ( -2.537 -1.465 5.352) 6.102 11.074 ( -5.243 -3.027 -5.853) 8.420 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 6.892 3.979 7.495) 10.932 1.921 ( 4.825 2.786 3.279) 6.465 2.022 ( 7.060 4.076 1.017) 8.215 2.062 ( 2.853 1.647 -3.301) 4.664 2.498 ( -9.001 -5.197 5.414) 11.719 2.860 ( 2.244 1.295 -9.973) 10.304 4.000 ( -1.945 -1.123 7.796) 8.113 4.340 ( -4.818 -2.782 -8.326) 10.014 4.935 ( 7.277 4.201 5.993) 10.321 5.175 ( 7.896 4.559 -5.246) 10.519 6.472 ( 13.863 8.004 10.061) 18.906 6.861 ( 17.408 10.050 -8.388) 21.781 8.529 ( -0.397 -0.229 6.961) 6.976 8.736 ( -0.933 -0.538 -2.832) 3.030 10.400 ( -3.295 -1.902 1.338) 4.033 10.458 ( -3.137 -1.811 -1.352) 3.867 10.770 ( -3.360 -1.940 4.405) 5.870 10.937 ( -6.102 -3.523 -3.561) 7.895 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 1.626 0.939 2.508) 3.133 2.009 ( 3.229 1.864 9.331) 10.048 2.107 ( 1.002 0.579 -2.686) 2.924 2.160 ( 5.613 3.241 3.918) 7.573 2.307 ( -7.461 -4.308 6.368) 10.713 2.889 ( 0.542 0.313 -13.922) 13.936 3.969 ( -0.738 -0.426 5.519) 5.585 4.276 ( -1.168 -0.674 -8.500) 8.607 5.050 ( 2.615 1.510 6.172) 6.871 5.304 ( 3.039 1.754 -5.717) 6.707 6.693 ( 5.043 2.912 12.288) 13.598 7.150 ( 6.883 3.974 -9.460) 12.356 8.523 ( -0.089 -0.052 6.752) 6.753 8.721 ( -0.326 -0.188 -2.828) 2.853 10.348 ( -1.209 -0.698 1.284) 1.897 10.405 ( -1.294 -0.747 -1.392) 2.042 10.711 ( -1.454 -0.839 3.382) 3.776 10.826 ( -2.914 -1.682 -2.094) 3.963 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 5.149 8.918 13.544) 17.015 1.277 ( 5.794 10.036 14.856) 18.841 1.623 ( -0.484 -0.838 -10.808) 10.852 1.752 ( 2.246 3.891 -8.478) 9.594 2.132 ( 9.877 17.108 21.495) 29.194 2.938 ( -0.680 -1.177 -19.207) 19.255 4.215 ( 0.774 1.340 20.628) 20.686 4.258 ( 4.461 7.727 6.057) 10.784 4.493 ( 4.228 7.324 -3.599) 9.191 4.726 ( 8.139 14.097 -7.296) 17.838 5.443 ( -5.051 -8.748 12.888) 16.375 5.819 ( -2.509 -4.346 -5.076) 7.138 8.659 ( -2.651 -4.591 7.982) 9.582 8.844 ( -1.125 -1.949 -1.093) 2.501 10.679 ( -1.211 -2.097 0.427) 2.459 10.692 ( -1.036 -1.794 -0.178) 2.079 10.815 ( 1.796 3.111 3.506) 5.020 11.061 ( 4.300 7.448 -10.845) 13.841 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 10.525 11.484 4.697) 16.270 1.495 ( 7.569 9.297 8.979) 14.978 1.642 ( 2.401 2.604 -7.317) 8.130 1.846 ( 3.470 4.890 -6.677) 8.974 2.456 ( 10.268 11.585 11.586) 19.336 2.891 ( -2.644 -3.138 -10.021) 10.828 4.189 ( -2.248 -3.910 24.504) 24.916 4.447 ( 6.365 10.896 5.492) 13.762 4.671 ( 6.482 9.419 -3.623) 11.994 4.850 ( -4.082 -4.749 -8.077) 10.220 5.449 ( 10.279 10.571 10.056) 17.848 5.880 ( 8.116 7.624 -9.489) 14.631 8.589 ( -1.745 -2.095 7.861) 8.321 8.806 ( -1.242 -1.566 -2.210) 2.980 10.624 ( -2.697 -2.341 0.621) 3.625 10.644 ( -2.288 -2.135 -0.301) 3.144 10.863 ( 0.981 0.872 4.989) 5.158 11.144 ( 0.877 0.030 -9.721) 9.761 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 9.170 7.874 1.960) 12.245 1.696 ( 7.919 5.430 1.360) 9.698 1.773 ( 5.844 8.288 1.309) 10.225 1.959 ( 3.392 5.522 -4.526) 7.904 2.688 ( 5.958 5.475 2.433) 8.450 2.781 ( -4.733 -4.865 -2.216) 7.140 4.096 ( -3.187 -3.641 17.471) 18.128 4.575 ( -5.609 -8.165 -6.350) 11.766 4.722 ( 2.754 12.990 4.183) 13.922 4.911 ( 7.232 11.633 -3.876) 14.236 5.861 ( 18.931 13.750 7.053) 24.438 6.206 ( 16.703 12.244 -8.527) 22.397 8.552 ( -0.939 -1.001 7.386) 7.512 8.771 ( -1.090 -1.460 -2.676) 3.237 10.542 ( -4.071 -2.184 0.912) 4.709 10.574 ( -3.144 -2.380 -0.604) 3.990 10.857 ( -1.191 -1.688 5.176) 5.573 11.101 ( -2.772 -4.744 -6.771) 8.720 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 6.628 3.573 4.130) 8.588 1.889 ( 7.817 4.329 0.478) 8.948 1.954 ( 4.749 8.509 2.837) 10.149 2.063 ( 2.199 5.251 -2.209) 6.107 2.593 ( -7.967 -5.675 3.967) 10.555 2.823 ( 3.482 1.602 -6.439) 7.493 4.026 ( -2.223 -1.221 9.486) 9.819 4.376 ( -5.199 -7.156 -7.728) 11.746 4.948 ( 3.620 15.622 5.216) 16.863 5.147 ( 5.660 12.390 -4.037) 14.207 6.290 ( 16.659 9.256 8.502) 20.868 6.639 ( 19.137 10.389 -7.850) 23.147 8.533 ( -0.472 -0.383 6.850) 6.877 8.740 ( -0.782 -1.480 -2.749) 3.218 10.450 ( -4.196 -1.541 1.137) 4.612 10.494 ( -3.342 -2.294 -0.936) 4.160 10.795 ( -2.729 -3.318 4.449) 6.185 10.976 ( -4.426 -6.728 -4.187) 9.077 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 4.927 1.018 6.286) 8.051 2.029 ( 4.064 3.379 1.114) 5.401 2.085 ( 1.873 4.927 0.879) 5.344 2.141 ( 1.964 4.893 1.246) 5.417 2.404 ( -8.018 -3.743 6.866) 11.200 2.870 ( 1.618 -0.323 -11.653) 11.769 3.987 ( -1.653 -0.128 5.699) 5.935 4.270 ( -1.002 -4.066 -7.441) 8.539 5.122 ( -1.104 14.467 5.195) 15.411 5.329 ( 1.607 10.763 -4.364) 11.725 6.590 ( 10.323 3.548 10.923) 15.442 7.008 ( 13.808 4.260 -8.841) 16.940 8.526 ( -0.217 0.056 6.420) 6.424 8.717 ( -0.163 -1.350 -2.687) 3.011 10.378 ( -2.835 -0.371 1.122) 3.072 10.424 ( -2.251 -1.604 -1.035) 2.952 10.717 ( -1.876 -3.347 3.467) 5.172 10.842 ( -3.118 -5.775 -2.445) 7.004 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 0.957 -1.657 6.831) 7.094 2.090 ( -1.732 3.000 3.277) 4.769 2.110 ( 0.117 -0.202 -2.680) 2.691 2.236 ( -0.348 0.603 -3.612) 3.679 2.266 ( -2.334 4.043 15.013) 15.722 2.881 ( 0.651 -1.127 -13.341) 13.405 3.970 ( -0.351 0.608 4.977) 5.026 4.245 ( 1.365 -2.365 -7.482) 7.965 5.186 ( -6.821 11.814 5.266) 14.623 5.398 ( -4.334 7.506 -4.557) 9.792 6.698 ( 1.377 -2.385 12.008) 12.320 7.154 ( 2.116 -3.665 -9.523) 10.421 8.525 ( -0.133 0.231 6.270) 6.275 8.709 ( 0.590 -1.023 -2.645) 2.896 10.351 ( -0.601 1.042 1.039) 1.589 10.395 ( 0.144 -0.249 -0.992) 1.033 10.682 ( 1.125 -1.948 2.963) 3.720 10.782 ( 1.527 -2.644 -1.763) 3.526 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 6.767 11.721 1.166) 13.584 1.649 ( 3.500 6.063 -0.432) 7.014 1.768 ( 5.736 9.935 2.755) 11.798 1.959 ( 3.569 6.181 -4.395) 8.382 2.660 ( 4.884 8.459 3.819) 10.487 2.799 ( -3.575 -6.192 -2.824) 7.688 4.104 ( -2.334 -4.042 18.302) 18.888 4.576 ( -3.459 -5.991 -5.330) 8.733 4.791 ( 5.163 8.943 2.216) 10.562 4.906 ( 7.870 13.632 -2.648) 15.962 5.755 ( 10.598 18.357 7.462) 22.472 6.117 ( 8.983 15.558 -8.871) 20.036 8.555 ( -0.759 -1.314 7.330) 7.486 8.773 ( -1.015 -1.758 -2.634) 3.326 10.569 ( -1.885 -3.264 0.767) 3.846 10.592 ( -1.795 -3.110 -0.241) 3.599 10.858 ( -0.874 -1.515 4.793) 5.102 11.096 ( -2.753 -4.769 -7.001) 8.907 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 3.735 7.077 1.157) 8.086 1.793 ( 7.436 4.870 -0.696) 8.915 1.973 ( 5.258 10.768 3.881) 12.596 2.076 ( 2.751 5.632 -1.682) 6.490 2.651 ( -5.713 -6.602 2.666) 9.128 2.784 ( 3.125 2.757 -3.330) 5.334 4.046 ( -1.378 -1.235 10.168) 10.336 4.383 ( -5.600 -9.665 -6.948) 13.155 5.058 ( 5.889 18.907 3.936) 20.191 5.192 ( 7.061 16.477 -2.490) 18.099 6.123 ( 13.491 12.263 7.865) 19.856 6.460 ( 13.629 12.761 -7.665) 20.183 8.536 ( -0.377 -0.495 6.550) 6.579 8.737 ( -0.963 -1.929 -2.645) 3.412 10.496 ( -3.021 -2.532 0.901) 4.044 10.523 ( -2.740 -2.636 -0.316) 3.815 10.803 ( -2.339 -3.709 3.764) 5.779 10.969 ( -4.011 -8.189 -4.181) 10.032 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 3.288 4.640 3.747) 6.810 1.956 ( 6.563 3.136 -0.649) 7.302 2.131 ( 1.055 6.687 1.545) 6.944 2.161 ( 2.101 5.416 1.034) 5.900 2.492 ( -6.151 -3.735 6.302) 9.566 2.834 ( 1.781 -0.530 -8.206) 8.414 4.020 ( -1.731 0.492 5.218) 5.519 4.237 ( -1.661 -6.727 -5.308) 8.729 5.322 ( 0.926 21.144 3.515) 21.454 5.443 ( 1.956 17.360 -2.048) 17.589 6.430 ( 11.934 4.570 9.094) 15.685 6.799 ( 14.393 5.179 -8.011) 17.267 8.531 ( -0.142 0.202 5.680) 5.686 8.704 ( -0.455 -2.094 -2.385) 3.206 10.425 ( -2.860 -1.235 0.880) 3.237 10.451 ( -2.949 -1.782 -0.392) 3.468 10.715 ( -2.636 -4.607 2.737) 5.973 10.821 ( -2.919 -8.514 -2.216) 9.269 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 1.234 2.372 5.879) 6.459 2.075 ( 4.156 2.096 -0.822) 4.727 2.145 ( -2.093 0.671 1.233) 2.520 2.238 ( 0.655 2.666 -1.656) 3.206 2.390 ( -5.178 3.814 10.320) 12.160 2.846 ( 1.425 -2.046 -10.198) 10.498 3.993 ( -1.567 0.736 4.100) 4.450 4.187 ( 1.465 -4.214 -4.667) 6.457 5.483 ( -7.110 21.150 3.001) 22.514 5.584 ( -4.190 14.525 -1.334) 15.176 6.604 ( 6.547 -2.179 10.085) 12.220 7.015 ( 9.010 -3.686 -8.994) 13.253 8.533 ( -0.237 0.603 5.094) 5.135 8.684 ( 0.501 -1.999 -2.120) 2.956 10.383 ( -1.473 0.710 0.551) 1.725 10.397 ( -1.487 -0.909 -0.117) 1.746 10.642 ( -0.225 -4.012 2.340) 4.650 10.723 ( 0.359 -5.901 -1.490) 6.097 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 3.233 5.600 1.376) 6.611 1.894 ( 3.367 5.832 0.341) 6.742 2.161 ( 1.541 2.669 0.622) 3.144 2.167 ( 4.604 7.974 1.706) 9.365 2.529 ( -2.848 -4.934 5.735) 8.084 2.812 ( 0.147 0.255 -6.423) 6.430 4.041 ( 0.229 0.396 4.730) 4.752 4.213 ( -4.150 -7.187 -4.108) 9.260 5.425 ( 10.085 17.468 3.622) 20.493 5.541 ( 10.217 17.696 -2.153) 20.547 6.332 ( 4.942 8.559 8.682) 13.155 6.687 ( 5.575 9.657 -7.716) 13.560 8.534 ( 0.119 0.206 5.283) 5.288 8.697 ( -1.194 -2.068 -2.217) 3.258 10.442 ( -1.629 -2.822 1.046) 3.422 10.474 ( -1.335 -2.313 -0.302) 2.687 10.717 ( -2.743 -4.751 1.935) 5.817 10.796 ( -4.971 -8.610 -1.727) 10.091 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 0.725 5.190 3.164) 6.122 2.017 ( 5.140 2.946 0.434) 5.941 2.176 ( -1.102 -0.137 1.559) 1.915 2.255 ( 0.066 1.281 -1.800) 2.210 2.491 ( -1.108 4.236 7.481) 8.668 2.803 ( 0.386 -2.546 -6.772) 7.245 4.037 ( -2.168 1.008 2.582) 3.519 4.119 ( 0.700 -4.912 -1.442) 5.167 5.728 ( 3.539 18.654 3.951) 19.393 5.832 ( -0.611 21.431 -1.363) 21.483 6.460 ( 6.174 -1.704 8.282) 10.470 6.828 ( 6.583 -2.492 -8.414) 10.970 8.543 ( 0.128 0.963 3.935) 4.054 8.660 ( -0.456 -2.369 -1.508) 2.845 10.394 ( -1.116 -1.639 1.214) 2.325 10.434 ( -1.857 0.041 -0.520) 1.929 10.622 ( -2.616 -4.475 1.166) 5.313 10.660 ( -1.020 -7.170 -0.593) 7.266 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( -1.850 3.205 4.422) 5.766 2.105 ( 0.057 -0.099 -1.126) 1.131 2.137 ( 0.156 -0.270 3.227) 3.242 2.249 ( 0.136 -0.235 -2.439) 2.454 2.516 ( -3.951 6.844 6.462) 10.208 2.790 ( 2.018 -3.496 -6.248) 7.438 4.015 ( -0.814 1.409 2.964) 3.382 4.109 ( 2.002 -3.468 -1.180) 4.174 5.872 ( -8.028 13.905 3.648) 16.465 5.921 ( -12.243 21.206 0.293) 24.488 6.507 ( 4.182 -7.243 7.231) 11.056 6.869 ( 5.965 -10.331 -8.816) 14.834 8.550 ( -0.654 1.133 3.272) 3.524 8.642 ( 1.201 -2.080 -1.080) 2.634 10.376 ( 0.348 -0.603 1.233) 1.416 10.417 ( -1.148 1.988 -0.583) 2.369 10.572 ( 1.547 -2.680 1.473) 3.427 10.617 ( 2.687 -4.655 -0.779) 5.431 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 1.724 2.987 2.501) 4.260 2.067 ( 1.703 2.950 1.764) 3.836 2.144 ( -1.634 -2.829 2.201) 3.939 2.246 ( -0.468 -0.811 -2.469) 2.641 2.605 ( 3.242 5.615 3.024) 7.154 2.736 ( -2.257 -3.910 -2.989) 5.414 4.048 ( -0.616 -1.067 1.524) 1.960 4.055 ( -0.177 -0.306 1.430) 1.473 6.043 ( 6.967 12.068 8.228) 16.183 6.216 ( 8.012 13.878 -1.701) 16.115 6.375 ( -3.012 -5.216 4.862) 7.741 6.713 ( -4.310 -7.465 -9.204) 12.610 8.568 ( 0.844 1.461 2.014) 2.627 8.614 ( -1.152 -1.995 -0.162) 2.309 10.370 ( -0.385 -0.668 1.845) 2.000 10.446 ( 0.523 0.906 -1.536) 1.858 10.553 ( -1.533 -2.654 0.613) 3.126 10.553 ( -1.566 -2.712 0.417) 3.159 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.000 0.000 -16.129) 16.129 1.418 ( 0.000 -0.000 -16.129) 16.129 1.418 ( 0.000 0.000 16.129) 16.129 1.418 ( 0.000 -0.000 16.129) 16.129 2.314 ( 0.000 -0.000 -35.010) 35.010 2.314 ( 0.000 0.000 35.010) 35.010 4.233 ( -0.000 0.000 -6.154) 6.154 4.233 ( 0.000 0.000 -6.154) 6.154 4.233 ( 0.000 0.000 6.154) 6.154 4.233 ( 0.000 0.000 6.154) 6.154 5.963 ( 0.000 0.000 -10.857) 10.857 5.963 ( 0.000 0.000 10.857) 10.857 8.898 ( 0.000 0.000 -1.294) 1.294 8.898 ( 0.000 0.000 1.294) 1.294 10.726 ( 0.000 -0.000 -0.156) 0.156 10.726 ( 0.000 0.000 -0.156) 0.156 10.726 ( 0.000 0.000 0.156) 0.156 10.726 ( 0.000 0.000 0.156) 0.156 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -2.230 -1.288 -17.153) 17.345 1.376 ( -2.230 -1.288 17.153) 17.345 1.463 ( 3.819 2.205 -14.766) 15.411 1.463 ( 3.819 2.205 14.766) 15.411 2.413 ( 7.373 4.257 -28.792) 30.024 2.413 ( 7.373 4.257 28.792) 30.024 4.281 ( 4.133 2.386 -6.392) 7.977 4.281 ( 4.133 2.386 6.392) 7.977 4.361 ( 10.150 5.860 -8.133) 14.266 4.361 ( 10.150 5.860 8.133) 14.266 5.838 ( -9.740 -5.624 -9.704) 14.855 5.838 ( -9.740 -5.624 9.704) 14.855 8.849 ( -3.599 -2.078 -3.173) 5.228 8.849 ( -3.599 -2.078 3.173) 5.228 10.713 ( -1.195 -0.690 -0.243) 1.401 10.713 ( -1.195 -0.690 0.243) 1.401 10.806 ( 5.899 3.406 -3.089) 7.479 10.806 ( 5.899 3.406 3.089) 7.479 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 3.717 2.146 -13.579) 14.241 1.384 ( 3.717 2.146 13.579) 14.241 1.582 ( 6.253 3.610 -11.566) 13.634 1.582 ( 6.253 3.610 11.566) 13.634 2.591 ( 7.193 4.153 -18.040) 19.860 2.591 ( 7.193 4.153 18.040) 19.860 4.418 ( 7.676 4.432 -6.681) 11.099 4.418 ( 7.676 4.432 6.681) 11.099 4.596 ( 6.688 3.861 -14.345) 16.292 4.596 ( 6.688 3.861 14.345) 16.292 5.634 ( -4.010 -2.315 -11.181) 12.102 5.634 ( -4.010 -2.315 11.181) 12.102 8.768 ( -3.070 -1.773 -5.321) 6.394 8.768 ( -3.070 -1.773 5.321) 6.394 10.671 ( -2.443 -1.410 -0.392) 2.848 10.671 ( -2.443 -1.410 0.392) 2.848 10.938 ( 4.662 2.691 -6.647) 8.553 10.938 ( 4.662 2.691 6.647) 8.553 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 9.452 5.457 -6.769) 12.842 1.542 ( 9.452 5.457 6.769) 12.842 1.735 ( 6.804 3.928 -8.136) 11.310 1.735 ( 6.804 3.928 8.136) 11.310 2.713 ( 3.151 1.819 -7.847) 8.650 2.713 ( 3.151 1.819 7.847) 8.650 4.548 ( -9.152 -5.284 -15.518) 18.774 4.548 ( -9.152 -5.284 15.518) 18.774 4.622 ( 9.891 5.711 -6.553) 13.168 4.622 ( 9.891 5.711 6.553) 13.168 5.792 ( 16.356 9.443 -10.963) 21.837 5.792 ( 16.356 9.443 10.963) 21.837 8.712 ( -1.876 -1.083 -6.013) 6.391 8.712 ( -1.876 -1.083 6.013) 6.391 10.602 ( -3.538 -2.043 -0.793) 4.162 10.602 ( -3.538 -2.043 0.793) 4.162 10.996 ( 0.282 0.163 -7.284) 7.291 10.996 ( 0.282 0.163 7.284) 7.291 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 10.488 6.055 -3.824) 12.700 1.779 ( 10.488 6.055 3.824) 12.700 1.881 ( 5.778 3.336 -5.466) 8.625 1.881 ( 5.778 3.336 5.466) 8.625 2.729 ( -1.663 -0.960 -2.107) 2.851 2.729 ( -1.663 -0.960 2.107) 2.851 4.319 ( -8.988 -5.189 -11.559) 15.534 4.319 ( -8.988 -5.189 11.559) 15.534 4.854 ( 9.979 5.761 -6.299) 13.132 4.854 ( 9.979 5.761 6.299) 13.132 6.242 ( 20.774 11.994 -9.046) 25.637 6.242 ( 20.774 11.994 9.046) 25.637 8.678 ( -1.243 -0.718 -5.942) 6.113 8.678 ( -1.243 -0.718 5.942) 6.113 10.514 ( -3.981 -2.298 -1.290) 4.774 10.514 ( -3.981 -2.298 1.290) 4.774 10.956 ( -3.440 -1.986 -6.131) 7.306 10.956 ( -3.440 -1.986 6.131) 7.306 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 3.772 2.177 -3.787) 5.771 1.991 ( 3.772 2.177 3.787) 5.771 1.994 ( 7.921 4.573 -3.755) 9.887 1.994 ( 7.921 4.573 3.755) 9.887 2.659 ( -3.748 -2.164 -10.182) 11.064 2.659 ( -3.748 -2.164 10.182) 11.064 4.167 ( -4.394 -2.537 -9.125) 10.441 4.167 ( -4.394 -2.537 9.125) 10.441 5.059 ( 7.490 4.324 -6.469) 10.800 5.059 ( 7.490 4.324 6.469) 10.800 6.675 ( 16.075 9.281 -10.426) 21.289 6.675 ( 16.075 9.281 10.426) 21.289 8.655 ( -0.751 -0.433 -5.571) 5.638 8.655 ( -0.751 -0.433 5.571) 5.638 10.429 ( -3.245 -1.873 -1.553) 4.056 10.429 ( -3.245 -1.873 1.553) 4.056 10.858 ( -4.551 -2.627 -4.473) 6.901 10.858 ( -4.551 -2.627 4.473) 6.901 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 1.300 0.751 -3.001) 3.356 2.050 ( 1.300 0.751 3.001) 3.356 2.124 ( 3.097 1.788 -4.378) 5.653 2.124 ( 3.097 1.788 4.378) 5.653 2.588 ( -1.928 -1.113 -16.808) 16.955 2.588 ( -1.928 -1.113 16.808) 16.955 4.106 ( -1.199 -0.692 -8.377) 8.491 4.106 ( -1.199 -0.692 8.377) 8.491 5.179 ( 2.791 1.612 -6.854) 7.574 5.179 ( 2.791 1.612 6.854) 7.574 6.936 ( 6.093 3.518 -12.252) 14.128 6.936 ( 6.093 3.518 12.252) 14.128 8.644 ( -0.231 -0.133 -5.249) 5.256 8.644 ( -0.231 -0.133 5.249) 5.256 10.376 ( -1.264 -0.730 -1.545) 2.126 10.376 ( -1.264 -0.730 1.545) 2.126 10.776 ( -2.142 -1.237 -3.093) 3.960 10.776 ( -2.142 -1.237 3.093) 3.960 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 0.839 1.453 -15.037) 15.130 1.364 ( 0.839 1.453 15.037) 15.130 1.548 ( 3.530 6.115 -12.342) 14.219 1.548 ( 3.530 6.115 12.342) 14.219 2.545 ( 4.482 7.763 -20.943) 22.781 2.545 ( 4.482 7.763 20.943) 22.781 4.375 ( 4.002 6.932 -5.120) 9.502 4.375 ( 4.002 6.932 5.120) 9.502 4.544 ( 5.839 10.113 -11.260) 16.222 4.544 ( 5.839 10.113 11.260) 16.222 5.671 ( -4.797 -8.308 -10.037) 13.884 5.671 ( -4.797 -8.308 10.037) 13.884 8.788 ( -1.989 -3.445 -4.906) 6.316 8.788 ( -1.989 -3.445 4.906) 6.316 10.687 ( -1.109 -1.922 -0.364) 2.249 10.687 ( -1.109 -1.922 0.364) 2.249 10.904 ( 3.086 5.346 -5.914) 8.549 10.904 ( 3.086 5.346 5.914) 8.549 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 5.998 5.668 -8.620) 11.934 1.459 ( 5.998 5.668 8.620) 11.934 1.693 ( 5.152 7.369 -8.858) 12.622 1.693 ( 5.152 7.369 8.858) 12.622 2.681 ( 3.658 4.205 -11.393) 12.683 2.681 ( 3.658 4.205 11.393) 12.683 4.521 ( 3.317 2.042 -4.072) 5.635 4.521 ( 3.317 2.042 4.072) 5.635 4.648 ( 0.021 3.754 -8.549) 9.337 4.648 ( 0.021 3.754 8.549) 9.337 5.668 ( 7.831 7.579 -11.784) 16.051 5.668 ( 7.831 7.579 11.784) 16.051 8.728 ( -1.685 -2.082 -5.882) 6.463 8.728 ( -1.685 -2.082 5.882) 6.463 10.636 ( -2.512 -2.184 -0.546) 3.373 10.636 ( -2.512 -2.184 0.546) 3.373 10.981 ( 1.516 1.044 -7.184) 7.417 10.981 ( 1.516 1.044 7.184) 7.417 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 9.189 5.762 -3.424) 11.374 1.655 ( 9.189 5.762 3.424) 11.374 1.859 ( 4.832 8.321 -5.572) 11.119 1.859 ( 4.832 8.321 5.572) 11.119 2.736 ( 0.115 0.141 -2.415) 2.422 2.736 ( 0.115 0.141 2.415) 2.422 4.391 ( -7.312 -8.862 -12.465) 16.952 4.391 ( -7.312 -8.862 12.465) 16.952 4.820 ( 6.090 13.323 -5.265) 15.566 4.820 ( 6.090 13.323 5.265) 15.566 6.025 ( 18.066 13.383 -9.448) 24.388 6.025 ( 18.066 13.383 9.448) 24.388 8.687 ( -1.130 -1.426 -5.970) 6.242 8.687 ( -1.130 -1.426 5.970) 6.242 10.560 ( -3.664 -2.219 -0.870) 4.371 10.560 ( -3.664 -2.219 0.870) 4.371 10.971 ( -1.454 -2.835 -6.405) 7.154 10.971 ( -1.454 -2.835 6.405) 7.154 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 8.647 2.997 -3.222) 9.703 1.857 ( 8.647 2.997 3.222) 9.703 2.013 ( 3.245 8.328 -2.970) 9.418 2.013 ( 3.245 8.328 2.970) 9.418 2.696 ( -2.916 -2.140 -6.318) 7.280 2.696 ( -2.916 -2.140 6.318) 7.280 4.210 ( -4.909 -5.180 -9.236) 11.672 4.210 ( -4.909 -5.180 9.236) 11.672 5.053 ( 4.496 14.026 -5.381) 15.681 5.053 ( 4.496 14.026 5.381) 15.681 6.468 ( 18.357 10.144 -9.425) 22.994 6.468 ( 18.357 10.144 9.425) 22.994 8.659 ( -0.683 -1.118 -5.596) 5.747 8.659 ( -0.683 -1.118 5.596) 5.747 10.473 ( -3.842 -1.860 -1.173) 4.427 10.473 ( -3.842 -1.860 1.173) 4.427 10.887 ( -3.284 -4.894 -4.827) 7.618 10.887 ( -3.284 -4.894 4.827) 7.618 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 5.194 1.052 -3.485) 6.343 1.998 ( 5.194 1.052 3.485) 6.343 2.123 ( 1.388 5.270 -2.504) 5.998 2.123 ( 1.388 5.270 2.504) 5.998 2.623 ( -3.015 -1.120 -13.315) 13.698 2.623 ( -3.015 -1.120 13.315) 13.698 4.119 ( -1.872 -2.110 -7.686) 8.187 4.119 ( -1.872 -2.110 7.686) 8.187 5.230 ( 0.119 12.708 -5.595) 13.886 5.230 ( 0.119 12.708 5.595) 13.886 6.810 ( 12.369 3.866 -11.236) 17.152 6.810 ( 12.369 3.866 11.236) 17.152 8.642 ( -0.173 -0.816 -5.106) 5.174 8.642 ( -0.173 -0.816 5.106) 5.174 10.401 ( -2.607 -0.921 -1.229) 3.026 10.401 ( -2.607 -0.921 1.229) 3.026 10.785 ( -2.372 -4.568 -3.349) 6.141 10.785 ( -2.372 -4.568 3.349) 6.141 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 0.296 -0.512 -3.587) 3.636 2.049 ( 0.296 -0.512 3.587) 3.636 2.160 ( -0.858 1.485 -3.907) 4.267 2.160 ( -0.858 1.485 3.907) 4.267 2.589 ( -0.720 1.247 -16.519) 16.581 2.589 ( -0.720 1.247 16.519) 16.581 4.094 ( 0.282 -0.489 -7.506) 7.528 4.094 ( 0.282 -0.489 7.506) 7.528 5.295 ( -5.662 9.807 -5.762) 12.706 5.295 ( -5.662 9.807 5.762) 12.706 6.939 ( 1.884 -3.263 -12.234) 12.801 6.939 ( 1.884 -3.263 12.234) 12.801 8.637 ( 0.312 -0.540 -4.880) 4.920 8.637 ( 0.312 -0.540 4.880) 4.920 10.373 ( -0.278 0.481 -1.178) 1.303 10.373 ( -0.278 0.481 1.178) 1.303 10.739 ( 1.364 -2.363 -2.678) 3.824 10.739 ( 1.364 -2.363 2.678) 3.824 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 4.824 8.355 -3.007) 10.106 1.602 ( 4.824 8.355 3.007) 10.106 1.860 ( 5.285 9.153 -5.521) 11.924 1.860 ( 5.285 9.153 5.521) 11.924 2.735 ( 0.510 0.883 -3.717) 3.855 2.735 ( 0.510 0.883 3.717) 3.855 4.406 ( -5.524 -9.568 -12.334) 16.559 4.406 ( -5.524 -9.568 12.334) 16.559 4.847 ( 7.864 13.621 -3.267) 16.064 4.847 ( 7.864 13.621 3.267) 16.064 5.928 ( 9.927 17.194 -9.895) 22.183 5.928 ( 9.927 17.194 9.895) 22.183 8.689 ( -1.021 -1.769 -5.942) 6.284 8.689 ( -1.021 -1.769 5.942) 6.284 10.583 ( -1.817 -3.147 -0.633) 3.688 10.583 ( -1.817 -3.147 0.633) 3.688 10.966 ( -1.488 -2.577 -6.253) 6.925 10.966 ( -1.488 -2.577 6.253) 6.925 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 6.182 6.103 -1.332) 8.788 1.772 ( 6.182 6.103 1.332) 8.788 2.036 ( 4.219 8.740 -2.556) 10.036 2.036 ( 4.219 8.740 2.556) 10.036 2.715 ( -1.718 -2.106 -3.656) 4.556 2.715 ( -1.718 -2.106 3.656) 4.556 4.231 ( -4.484 -6.785 -8.745) 11.942 4.231 ( -4.484 -6.785 8.745) 11.942 5.132 ( 6.478 17.662 -3.569) 19.148 5.132 ( 6.478 17.662 3.569) 19.148 6.292 ( 13.805 12.934 -9.141) 21.010 6.292 ( 13.805 12.934 9.141) 21.010 8.658 ( -0.763 -1.448 -5.474) 5.713 8.658 ( -0.763 -1.448 5.474) 5.713 10.513 ( -2.932 -2.519 -0.742) 3.936 10.513 ( -2.932 -2.519 0.742) 3.936 10.884 ( -2.904 -5.725 -4.433) 7.802 10.884 ( -2.904 -5.725 4.433) 7.802 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 5.600 3.904 -2.463) 7.257 1.925 ( 5.600 3.904 2.463) 7.257 2.157 ( 1.284 5.456 -1.158) 5.723 2.157 ( 1.284 5.456 1.158) 5.723 2.657 ( -2.259 -1.379 -9.595) 9.953 2.657 ( -2.259 -1.379 9.595) 9.953 4.127 ( -2.106 -3.131 -5.756) 6.882 4.127 ( -2.106 -3.131 5.756) 6.882 5.390 ( 1.403 19.390 -3.320) 19.722 5.390 ( 1.403 19.390 3.320) 19.722 6.620 ( 13.317 4.813 -9.978) 17.322 6.620 ( 13.317 4.813 9.978) 17.322 8.635 ( -0.315 -1.193 -4.687) 4.847 8.635 ( -0.315 -1.193 4.687) 4.847 10.440 ( -2.981 -1.428 -0.695) 3.378 10.440 ( -2.981 -1.428 0.695) 3.378 10.771 ( -2.613 -6.539 -2.838) 7.592 10.771 ( -2.613 -6.539 2.838) 7.592 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 2.666 2.032 -3.469) 4.824 2.030 ( 2.666 2.032 3.469) 4.824 2.189 ( -0.880 1.478 -2.785) 3.273 2.189 ( -0.880 1.478 2.785) 3.273 2.624 ( -1.493 1.196 -12.389) 12.536 2.624 ( -1.493 1.196 12.389) 12.536 4.086 ( -0.384 -1.149 -5.287) 5.424 4.086 ( -0.384 -1.149 5.287) 5.424 5.542 ( -5.814 18.188 -2.832) 19.303 5.542 ( -5.814 18.188 2.832) 19.303 6.816 ( 8.014 -3.381 -11.140) 14.134 6.816 ( 8.014 -3.381 11.140) 14.134 8.624 ( 0.213 -0.929 -4.035) 4.146 8.624 ( 0.213 -0.929 4.035) 4.146 10.392 ( -1.539 0.004 -0.346) 1.578 10.392 ( -1.539 0.004 0.346) 1.578 10.688 ( 0.144 -5.028 -2.177) 5.481 10.688 ( 0.144 -5.028 2.177) 5.481 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 3.547 6.144 -0.362) 7.104 1.895 ( 3.547 6.144 0.362) 7.104 2.175 ( 2.712 4.698 -0.543) 5.451 2.175 ( 2.712 4.698 0.543) 5.451 2.670 ( -1.089 -1.887 -7.961) 8.254 2.670 ( -1.089 -1.887 7.961) 8.254 4.129 ( -2.041 -3.535 -4.401) 6.002 4.129 ( -2.041 -3.535 4.401) 6.002 5.491 ( 10.209 17.683 -3.029) 20.642 5.491 ( 10.209 17.683 3.029) 20.642 6.514 ( 5.255 9.102 -9.637) 14.260 6.514 ( 5.255 9.102 9.637) 14.260 8.632 ( -0.663 -1.149 -4.448) 4.641 8.632 ( -0.663 -1.149 4.448) 4.641 10.462 ( -1.477 -2.559 -0.919) 3.094 10.462 ( -1.477 -2.559 0.919) 3.094 10.758 ( -3.786 -6.557 -2.151) 7.871 10.758 ( -3.786 -6.557 2.151) 7.871 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 3.297 4.329 -1.421) 5.624 2.008 ( 3.297 4.329 1.421) 5.624 2.214 ( -0.673 0.398 -2.178) 2.314 2.214 ( -0.673 0.398 2.178) 2.314 2.652 ( -0.458 0.756 -8.500) 8.546 2.652 ( -0.458 0.756 8.500) 8.546 4.083 ( -0.713 -1.383 -2.178) 2.677 4.083 ( -0.713 -1.383 2.178) 2.677 5.793 ( 1.710 20.533 -2.707) 20.781 5.793 ( 1.710 20.533 2.707) 20.781 6.644 ( 6.134 -2.663 -10.063) 12.083 6.644 ( 6.134 -2.663 10.063) 12.083 8.614 ( -0.189 -0.918 -3.162) 3.298 8.614 ( -0.189 -0.918 3.162) 3.298 10.418 ( -1.508 -0.801 -1.131) 2.048 10.418 ( -1.508 -0.801 1.131) 2.048 10.645 ( -1.768 -5.782 -1.026) 6.132 10.645 ( -1.768 -5.782 1.026) 6.132 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( -0.920 1.594 -2.770) 3.326 2.068 ( -0.920 1.594 2.770) 3.326 2.197 ( 0.119 -0.206 -2.872) 2.882 2.197 ( 0.119 -0.206 2.872) 2.882 2.655 ( -0.843 1.460 -7.427) 7.616 2.655 ( -0.843 1.460 7.427) 7.616 4.071 ( 0.257 -0.444 -2.642) 2.691 4.071 ( 0.257 -0.444 2.642) 2.691 5.916 ( -10.649 18.445 -1.017) 21.322 5.916 ( -10.649 18.445 1.017) 21.322 6.681 ( 5.636 -9.762 -10.016) 15.079 6.681 ( 5.636 -9.762 10.016) 15.079 8.608 ( 0.373 -0.645 -2.456) 2.567 8.608 ( 0.373 -0.645 2.456) 2.567 10.400 ( -0.380 0.658 -1.146) 1.376 10.400 ( -0.380 0.658 1.146) 1.376 10.599 ( 2.096 -3.631 -1.181) 4.356 10.599 ( 2.096 -3.631 1.181) 4.356 ======================= 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 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 1.718 2.976 -0.153) 3.440 2.085 ( 1.718 2.976 0.153) 3.440 2.193 ( -0.971 -1.683 -2.769) 3.383 2.193 ( -0.971 -1.683 2.769) 3.383 2.671 ( 0.393 0.680 -3.562) 3.648 2.671 ( 0.393 0.680 3.562) 3.648 4.067 ( -0.209 -0.361 -0.255) 0.489 4.067 ( -0.209 -0.361 0.255) 0.489 6.164 ( 8.817 15.271 -4.044) 18.091 6.164 ( 8.817 15.271 4.044) 18.091 6.521 ( -5.014 -8.684 -9.682) 13.939 6.521 ( -5.014 -8.684 9.682) 13.939 8.601 ( -0.204 -0.354 -1.261) 1.325 8.601 ( -0.204 -0.354 1.261) 1.325 10.409 ( -0.059 -0.102 -2.115) 2.119 10.409 ( -0.059 -0.102 2.115) 2.119 10.559 ( -1.418 -2.456 -0.033) 2.836 10.559 ( -1.418 -2.456 0.033) 2.836 =================== 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 10.0 915.399 915.399 768.354 -0.000 -0.000 0.000 3/18252 20.0 156.579 156.579 125.803 -0.000 -0.000 0.000 3/18252 30.0 64.010 64.010 50.872 -0.000 -0.000 0.000 3/18252 40.0 36.173 36.173 29.025 -0.000 -0.000 0.000 3/18252 50.0 24.243 24.243 19.679 -0.000 -0.000 0.000 3/18252 60.0 18.008 18.008 14.772 -0.000 -0.000 0.000 3/18252 70.0 14.282 14.282 11.819 -0.000 -0.000 0.000 3/18252 80.0 11.834 11.834 9.865 -0.000 -0.000 0.000 3/18252 90.0 10.109 10.109 8.479 -0.000 -0.000 0.000 3/18252 100.0 8.832 8.832 7.445 -0.000 -0.000 0.000 3/18252 110.0 7.847 7.847 6.644 0.000 -0.000 0.000 3/18252 120.0 7.066 7.066 6.005 0.000 -0.000 0.000 3/18252 130.0 6.430 6.430 5.482 0.000 -0.000 0.000 3/18252 140.0 5.902 5.902 5.046 0.000 -0.000 0.000 3/18252 150.0 5.457 5.457 4.676 0.000 -0.000 0.000 3/18252 160.0 5.077 5.077 4.359 0.000 -0.000 0.000 3/18252 170.0 4.747 4.747 4.083 0.000 -0.000 0.000 3/18252 180.0 4.459 4.459 3.842 0.000 -0.000 0.000 3/18252 190.0 4.205 4.205 3.628 0.000 -0.000 0.000 3/18252 200.0 3.979 3.979 3.437 0.000 -0.000 0.000 3/18252 210.0 3.777 3.777 3.266 0.000 -0.000 0.000 3/18252 220.0 3.595 3.595 3.112 0.000 -0.000 0.000 3/18252 230.0 3.430 3.430 2.971 0.000 -0.000 0.000 3/18252 240.0 3.280 3.280 2.844 0.000 -0.000 0.000 3/18252 250.0 3.142 3.142 2.727 0.000 -0.000 0.000 3/18252 260.0 3.016 3.016 2.619 0.000 -0.000 0.000 3/18252 270.0 2.900 2.900 2.520 0.000 -0.000 0.000 3/18252 280.0 2.793 2.793 2.428 0.000 -0.000 0.000 3/18252 290.0 2.693 2.693 2.343 0.000 -0.000 0.000 3/18252 300.0 2.601 2.601 2.263 0.000 -0.000 0.000 3/18252 310.0 2.515 2.515 2.189 0.000 -0.000 0.000 3/18252 320.0 2.434 2.434 2.120 0.000 -0.000 0.000 3/18252 330.0 2.358 2.358 2.055 0.000 -0.000 0.000 3/18252 340.0 2.287 2.287 1.994 0.000 -0.000 0.000 3/18252 350.0 2.221 2.221 1.936 0.000 -0.000 0.000 3/18252 360.0 2.158 2.158 1.882 0.000 -0.000 0.000 3/18252 370.0 2.098 2.098 1.830 0.000 -0.000 0.000 3/18252 380.0 2.042 2.042 1.782 0.000 -0.000 0.000 3/18252 390.0 1.989 1.989 1.736 0.000 -0.000 0.000 3/18252 400.0 1.938 1.938 1.692 0.000 -0.000 0.000 3/18252 410.0 1.890 1.890 1.651 0.000 -0.000 0.000 3/18252 420.0 1.845 1.845 1.611 0.000 -0.000 0.000 3/18252 430.0 1.801 1.801 1.574 0.000 -0.000 0.000 3/18252 440.0 1.760 1.760 1.538 0.000 -0.000 0.000 3/18252 450.0 1.720 1.720 1.503 0.000 -0.000 0.000 3/18252 460.0 1.683 1.683 1.471 0.000 -0.000 0.000 3/18252 470.0 1.646 1.646 1.439 0.000 -0.000 0.000 3/18252 480.0 1.612 1.612 1.409 0.000 -0.000 0.000 3/18252 490.0 1.579 1.579 1.380 0.000 -0.000 0.000 3/18252 500.0 1.547 1.547 1.353 0.000 -0.000 0.000 3/18252 510.0 1.516 1.516 1.326 0.000 -0.000 0.000 3/18252 520.0 1.487 1.487 1.301 0.000 -0.000 0.000 3/18252 530.0 1.458 1.458 1.276 0.000 -0.000 0.000 3/18252 540.0 1.431 1.431 1.253 0.000 -0.000 0.000 3/18252 550.0 1.405 1.405 1.230 0.000 -0.000 0.000 3/18252 560.0 1.380 1.380 1.208 0.000 -0.000 0.000 3/18252 570.0 1.356 1.356 1.187 0.000 -0.000 0.000 3/18252 580.0 1.332 1.332 1.166 0.000 -0.000 0.000 3/18252 590.0 1.309 1.309 1.146 0.000 -0.000 0.000 3/18252 600.0 1.287 1.287 1.127 0.000 -0.000 0.000 3/18252 610.0 1.266 1.266 1.109 0.000 -0.000 0.000 3/18252 620.0 1.246 1.246 1.091 0.000 -0.000 0.000 3/18252 630.0 1.226 1.226 1.074 0.000 -0.000 0.000 3/18252 640.0 1.207 1.207 1.057 0.000 -0.000 0.000 3/18252 650.0 1.188 1.188 1.041 0.000 -0.000 0.000 3/18252 660.0 1.170 1.170 1.025 0.000 -0.000 0.000 3/18252 670.0 1.152 1.152 1.010 0.000 -0.000 0.000 3/18252 680.0 1.135 1.135 0.995 0.000 -0.000 0.000 3/18252 690.0 1.119 1.119 0.980 0.000 -0.000 0.000 3/18252 700.0 1.103 1.103 0.966 0.000 -0.000 0.000 3/18252 710.0 1.087 1.087 0.953 0.000 -0.000 0.000 3/18252 720.0 1.072 1.072 0.940 0.000 -0.000 0.000 3/18252 730.0 1.057 1.057 0.927 0.000 -0.000 0.000 3/18252 740.0 1.043 1.043 0.914 0.000 -0.000 0.000 3/18252 750.0 1.029 1.029 0.902 0.000 -0.000 0.000 3/18252 760.0 1.016 1.016 0.890 0.000 -0.000 0.000 3/18252 770.0 1.002 1.002 0.879 0.000 -0.000 0.000 3/18252 780.0 0.989 0.989 0.867 0.000 -0.000 0.000 3/18252 790.0 0.977 0.977 0.856 0.000 -0.000 0.000 3/18252 800.0 0.965 0.965 0.846 0.000 -0.000 0.000 3/18252 810.0 0.953 0.953 0.835 0.000 -0.000 0.000 3/18252 820.0 0.941 0.941 0.825 0.000 -0.000 0.000 3/18252 830.0 0.930 0.930 0.815 0.000 -0.000 0.000 3/18252 840.0 0.919 0.919 0.806 0.000 -0.000 0.000 3/18252 850.0 0.908 0.908 0.796 0.000 -0.000 0.000 3/18252 860.0 0.897 0.897 0.787 0.000 -0.000 0.000 3/18252 870.0 0.887 0.887 0.778 0.000 -0.000 0.000 3/18252 880.0 0.877 0.877 0.769 0.000 -0.000 0.000 3/18252 890.0 0.867 0.867 0.760 0.000 -0.000 0.000 3/18252 900.0 0.857 0.857 0.752 0.000 -0.000 0.000 3/18252 910.0 0.848 0.848 0.744 0.000 -0.000 0.000 3/18252 920.0 0.839 0.839 0.736 0.000 -0.000 0.000 3/18252 930.0 0.830 0.830 0.728 0.000 -0.000 0.000 3/18252 940.0 0.821 0.821 0.720 0.000 -0.000 0.000 3/18252 950.0 0.812 0.812 0.713 0.000 -0.000 0.000 3/18252 960.0 0.804 0.804 0.705 0.000 -0.000 0.000 3/18252 970.0 0.795 0.795 0.698 0.000 -0.000 0.000 3/18252 980.0 0.787 0.787 0.691 0.000 -0.000 0.000 3/18252 990.0 0.779 0.779 0.684 0.000 -0.000 0.000 3/18252 1000.0 0.772 0.772 0.677 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 00:14:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|