----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:21:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.043596321831959 0.000000000000000 0.000000000000000 b -2.021798160915980 3.501857137355793 0.000000000000000 c 0.000000000000000 0.000000000000000 10.115077890000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 2 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 *3 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 4 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *5 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 6 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.043596321831959 0.000000000000000 0.000000000000000 b -2.021798160915980 3.501857137355793 0.000000000000000 c 0.000000000000000 0.000000000000000 10.115077890000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 > 1 2 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 > 2 *3 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 3 4 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 4 *5 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 > 5 6 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.130788965495878 0.000000000000000 0.000000000000000 b -6.065394482747941 10.505571412067379 0.000000000000000 c 0.000000000000000 0.000000000000000 20.230155780000000 Atomic positions (fractional): *1 P 0.22222222222222 0.11111111111111 0.12500000000000 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.12500000000000 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.12500000000000 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.12500000000000 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.12500000000000 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.12500000000000 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.12500000000000 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.12500000000000 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.12500000000000 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.62500000000000 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.62500000000000 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.62500000000000 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.62500000000000 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.62500000000000 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.62500000000000 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.62500000000000 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.62500000000000 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.62500000000000 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.37500000000000 30.974 > 2 20 P 0.44444444444444 0.22222222222222 0.37500000000000 30.974 > 2 21 P 0.77777777777778 0.22222222222222 0.37500000000000 30.974 > 2 22 P 0.11111111111111 0.55555555555556 0.37500000000000 30.974 > 2 23 P 0.44444444444444 0.55555555555556 0.37500000000000 30.974 > 2 24 P 0.77777777777778 0.55555555555556 0.37500000000000 30.974 > 2 25 P 0.11111111111111 0.88888888888889 0.37500000000000 30.974 > 2 26 P 0.44444444444444 0.88888888888889 0.37500000000000 30.974 > 2 27 P 0.77777777777778 0.88888888888889 0.37500000000000 30.974 > 2 28 P 0.11111111111111 0.22222222222222 0.87500000000000 30.974 > 2 29 P 0.44444444444444 0.22222222222222 0.87500000000000 30.974 > 2 30 P 0.77777777777778 0.22222222222222 0.87500000000000 30.974 > 2 31 P 0.11111111111111 0.55555555555556 0.87500000000000 30.974 > 2 32 P 0.44444444444444 0.55555555555556 0.87500000000000 30.974 > 2 33 P 0.77777777777778 0.55555555555556 0.87500000000000 30.974 > 2 34 P 0.11111111111111 0.88888888888889 0.87500000000000 30.974 > 2 35 P 0.44444444444444 0.88888888888889 0.87500000000000 30.974 > 2 36 P 0.77777777777778 0.88888888888889 0.87500000000000 30.974 > 2 *37 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 3 38 K 0.33333333333333 0.00000000000000 0.25000000000000 39.098 > 3 39 K 0.66666666666667 0.00000000000000 0.25000000000000 39.098 > 3 40 K 0.00000000000000 0.33333333333333 0.25000000000000 39.098 > 3 41 K 0.33333333333333 0.33333333333333 0.25000000000000 39.098 > 3 42 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 3 43 K 0.00000000000000 0.66666666666667 0.25000000000000 39.098 > 3 44 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 3 45 K 0.66666666666667 0.66666666666667 0.25000000000000 39.098 > 3 46 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 3 47 K 0.33333333333333 0.00000000000000 0.75000000000000 39.098 > 3 48 K 0.66666666666667 0.00000000000000 0.75000000000000 39.098 > 3 49 K 0.00000000000000 0.33333333333333 0.75000000000000 39.098 > 3 50 K 0.33333333333333 0.33333333333333 0.75000000000000 39.098 > 3 51 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 3 52 K 0.00000000000000 0.66666666666667 0.75000000000000 39.098 > 3 53 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 3 54 K 0.66666666666667 0.66666666666667 0.75000000000000 39.098 > 3 55 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 4 56 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 4 57 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 4 58 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 4 59 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 4 60 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 4 61 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 4 62 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 4 63 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 4 64 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 4 65 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 4 66 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 4 67 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 4 68 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 4 69 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 4 70 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 4 71 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 4 72 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 4 *73 Zn 0.11111111111111 0.22222222222222 0.12500000000000 65.380 > 5 74 Zn 0.44444444444444 0.22222222222222 0.12500000000000 65.380 > 5 75 Zn 0.77777777777778 0.22222222222222 0.12500000000000 65.380 > 5 76 Zn 0.11111111111111 0.55555555555556 0.12500000000000 65.380 > 5 77 Zn 0.44444444444444 0.55555555555556 0.12500000000000 65.380 > 5 78 Zn 0.77777777777778 0.55555555555556 0.12500000000000 65.380 > 5 79 Zn 0.11111111111111 0.88888888888889 0.12500000000000 65.380 > 5 80 Zn 0.44444444444444 0.88888888888889 0.12500000000000 65.380 > 5 81 Zn 0.77777777777778 0.88888888888889 0.12500000000000 65.380 > 5 82 Zn 0.11111111111111 0.22222222222222 0.62500000000000 65.380 > 5 83 Zn 0.44444444444444 0.22222222222222 0.62500000000000 65.380 > 5 84 Zn 0.77777777777778 0.22222222222222 0.62500000000000 65.380 > 5 85 Zn 0.11111111111111 0.55555555555556 0.62500000000000 65.380 > 5 86 Zn 0.44444444444444 0.55555555555556 0.62500000000000 65.380 > 5 87 Zn 0.77777777777778 0.55555555555556 0.62500000000000 65.380 > 5 88 Zn 0.11111111111111 0.88888888888889 0.62500000000000 65.380 > 5 89 Zn 0.44444444444444 0.88888888888889 0.62500000000000 65.380 > 5 90 Zn 0.77777777777778 0.88888888888889 0.62500000000000 65.380 > 5 91 Zn 0.22222222222222 0.11111111111111 0.37500000000000 65.380 > 6 92 Zn 0.55555555555556 0.11111111111111 0.37500000000000 65.380 > 6 93 Zn 0.88888888888889 0.11111111111111 0.37500000000000 65.380 > 6 94 Zn 0.22222222222222 0.44444444444444 0.37500000000000 65.380 > 6 95 Zn 0.55555555555556 0.44444444444444 0.37500000000000 65.380 > 6 96 Zn 0.88888888888889 0.44444444444444 0.37500000000000 65.380 > 6 97 Zn 0.22222222222222 0.77777777777778 0.37500000000000 65.380 > 6 98 Zn 0.55555555555556 0.77777777777778 0.37500000000000 65.380 > 6 99 Zn 0.88888888888889 0.77777777777778 0.37500000000000 65.380 > 6 100 Zn 0.22222222222222 0.11111111111111 0.87500000000000 65.380 > 6 101 Zn 0.55555555555556 0.11111111111111 0.87500000000000 65.380 > 6 102 Zn 0.88888888888889 0.11111111111111 0.87500000000000 65.380 > 6 103 Zn 0.22222222222222 0.44444444444444 0.87500000000000 65.380 > 6 104 Zn 0.55555555555556 0.44444444444444 0.87500000000000 65.380 > 6 105 Zn 0.88888888888889 0.44444444444444 0.87500000000000 65.380 > 6 106 Zn 0.22222222222222 0.77777777777778 0.87500000000000 65.380 > 6 107 Zn 0.55555555555556 0.77777777777778 0.87500000000000 65.380 > 6 108 Zn 0.88888888888889 0.77777777777778 0.87500000000000 65.380 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.0664995 -0.0000000 0.0000000 0.0000000 14.0664995 0.0000000 0.0000000 0.0000000 4.5526422 -------------------------- Born effective charges -------------------------- 1 P -3.4931137 -0.0000000 0.0000000 0.0000000 -3.4931137 0.0000000 0.0000000 0.0000000 -1.3190541 2 P -3.4931137 -0.0000000 0.0000000 0.0000000 -3.4931137 0.0000000 0.0000000 0.0000000 -1.3190541 3 K 1.1190131 0.0000000 0.0000000 0.0000000 1.1190131 0.0000000 0.0000000 0.0000000 1.4255214 4 K 1.1190131 0.0000000 0.0000000 0.0000000 1.1190131 0.0000000 0.0000000 0.0000000 1.4255214 5 Zn 2.3741005 -0.0000000 0.0000000 0.0000000 2.3741005 0.0000000 0.0000000 0.0000000 -0.1064673 6 Zn 2.3741005 -0.0000000 0.0000000 0.0000000 2.3741005 0.0000000 0.0000000 0.0000000 -0.1064673 ---------------------------------------------------------------------------- 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: 181 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): 0.003 Solver_block: 80 / 80 - Time: 0.096 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.100 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 181 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:21:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:21:53]------------------------- 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 4.043596321831959 0.000000000000000 0.000000000000000 b -2.021798160915980 3.501857137355793 0.000000000000000 c 0.000000000000000 0.000000000000000 10.115077890000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 2 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 3 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 4 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 5 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 6 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.130788965495878 0.000000000000000 0.000000000000000 b -6.065394482747941 10.505571412067379 0.000000000000000 c 0.000000000000000 0.000000000000000 20.230155780000000 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.12500000000000 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.12500000000000 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.12500000000000 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.12500000000000 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.12500000000000 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.12500000000000 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.12500000000000 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.12500000000000 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.12500000000000 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.62500000000000 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.62500000000000 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.62500000000000 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.62500000000000 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.62500000000000 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.62500000000000 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.62500000000000 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.62500000000000 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.62500000000000 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.37500000000000 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.37500000000000 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.37500000000000 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.37500000000000 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.37500000000000 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.37500000000000 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.37500000000000 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.37500000000000 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.37500000000000 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.87500000000000 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.87500000000000 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.87500000000000 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.87500000000000 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.87500000000000 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.87500000000000 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.87500000000000 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.87500000000000 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.87500000000000 30.974 > 19 37 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 37 38 K 0.33333333333333 0.00000000000000 0.25000000000000 39.098 > 37 39 K 0.66666666666667 0.00000000000000 0.25000000000000 39.098 > 37 40 K 0.00000000000000 0.33333333333333 0.25000000000000 39.098 > 37 41 K 0.33333333333333 0.33333333333333 0.25000000000000 39.098 > 37 42 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 37 43 K 0.00000000000000 0.66666666666667 0.25000000000000 39.098 > 37 44 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 37 45 K 0.66666666666667 0.66666666666667 0.25000000000000 39.098 > 37 46 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 37 47 K 0.33333333333333 0.00000000000000 0.75000000000000 39.098 > 37 48 K 0.66666666666667 0.00000000000000 0.75000000000000 39.098 > 37 49 K 0.00000000000000 0.33333333333333 0.75000000000000 39.098 > 37 50 K 0.33333333333333 0.33333333333333 0.75000000000000 39.098 > 37 51 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 37 52 K 0.00000000000000 0.66666666666667 0.75000000000000 39.098 > 37 53 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 37 54 K 0.66666666666667 0.66666666666667 0.75000000000000 39.098 > 37 55 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 55 56 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 55 57 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 55 58 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 55 59 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 55 60 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 55 61 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 55 62 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 55 63 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 55 64 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 65 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 55 66 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 55 67 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 55 68 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 55 69 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 55 70 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 55 71 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 55 72 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 55 73 Zn 0.11111111111111 0.22222222222222 0.12500000000000 65.380 > 73 74 Zn 0.44444444444444 0.22222222222222 0.12500000000000 65.380 > 73 75 Zn 0.77777777777778 0.22222222222222 0.12500000000000 65.380 > 73 76 Zn 0.11111111111111 0.55555555555556 0.12500000000000 65.380 > 73 77 Zn 0.44444444444444 0.55555555555556 0.12500000000000 65.380 > 73 78 Zn 0.77777777777778 0.55555555555556 0.12500000000000 65.380 > 73 79 Zn 0.11111111111111 0.88888888888889 0.12500000000000 65.380 > 73 80 Zn 0.44444444444444 0.88888888888889 0.12500000000000 65.380 > 73 81 Zn 0.77777777777778 0.88888888888889 0.12500000000000 65.380 > 73 82 Zn 0.11111111111111 0.22222222222222 0.62500000000000 65.380 > 73 83 Zn 0.44444444444444 0.22222222222222 0.62500000000000 65.380 > 73 84 Zn 0.77777777777778 0.22222222222222 0.62500000000000 65.380 > 73 85 Zn 0.11111111111111 0.55555555555556 0.62500000000000 65.380 > 73 86 Zn 0.44444444444444 0.55555555555556 0.62500000000000 65.380 > 73 87 Zn 0.77777777777778 0.55555555555556 0.62500000000000 65.380 > 73 88 Zn 0.11111111111111 0.88888888888889 0.62500000000000 65.380 > 73 89 Zn 0.44444444444444 0.88888888888889 0.62500000000000 65.380 > 73 90 Zn 0.77777777777778 0.88888888888889 0.62500000000000 65.380 > 73 91 Zn 0.22222222222222 0.11111111111111 0.37500000000000 65.380 > 91 92 Zn 0.55555555555556 0.11111111111111 0.37500000000000 65.380 > 91 93 Zn 0.88888888888889 0.11111111111111 0.37500000000000 65.380 > 91 94 Zn 0.22222222222222 0.44444444444444 0.37500000000000 65.380 > 91 95 Zn 0.55555555555556 0.44444444444444 0.37500000000000 65.380 > 91 96 Zn 0.88888888888889 0.44444444444444 0.37500000000000 65.380 > 91 97 Zn 0.22222222222222 0.77777777777778 0.37500000000000 65.380 > 91 98 Zn 0.55555555555556 0.77777777777778 0.37500000000000 65.380 > 91 99 Zn 0.88888888888889 0.77777777777778 0.37500000000000 65.380 > 91 100 Zn 0.22222222222222 0.11111111111111 0.87500000000000 65.380 > 91 101 Zn 0.55555555555556 0.11111111111111 0.87500000000000 65.380 > 91 102 Zn 0.88888888888889 0.11111111111111 0.87500000000000 65.380 > 91 103 Zn 0.22222222222222 0.44444444444444 0.87500000000000 65.380 > 91 104 Zn 0.55555555555556 0.44444444444444 0.87500000000000 65.380 > 91 105 Zn 0.88888888888889 0.44444444444444 0.87500000000000 65.380 > 91 106 Zn 0.22222222222222 0.77777777777778 0.87500000000000 65.380 > 91 107 Zn 0.55555555555556 0.77777777777778 0.87500000000000 65.380 > 91 108 Zn 0.88888888888889 0.77777777777778 0.87500000000000 65.380 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.0664995 -0.0000000 0.0000000 0.0000000 14.0664995 0.0000000 0.0000000 0.0000000 4.5526422 -------------------------- Born effective charges -------------------------- 1 P -3.4931137 -0.0000000 0.0000000 0.0000000 -3.4931137 0.0000000 0.0000000 0.0000000 -1.3190541 2 P -3.4931137 -0.0000000 0.0000000 0.0000000 -3.4931137 0.0000000 0.0000000 0.0000000 -1.3190541 3 K 1.1190131 0.0000000 0.0000000 0.0000000 1.1190131 0.0000000 0.0000000 0.0000000 1.4255214 4 K 1.1190131 0.0000000 0.0000000 0.0000000 1.1190131 0.0000000 0.0000000 0.0000000 1.4255214 5 Zn 2.3741005 -0.0000000 0.0000000 0.0000000 2.3741005 0.0000000 0.0000000 0.0000000 -0.1064673 6 Zn 2.3741005 -0.0000000 0.0000000 0.0000000 2.3741005 0.0000000 0.0000000 0.0000000 -0.1064673 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-07 22:21:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:21:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.043596321831959 0.000000000000000 0.000000000000000 b -2.021798160915980 3.501857137355793 0.000000000000000 c 0.000000000000000 0.000000000000000 10.115077890000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 2 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 3 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 4 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 5 Zn 0.33333333333333 0.66666666666667 0.25000000000000 65.380 6 Zn 0.66666666666667 0.33333333333333 0.75000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.130788965495878 0.000000000000000 0.000000000000000 b -6.065394482747941 10.505571412067379 0.000000000000000 c 0.000000000000000 0.000000000000000 20.230155780000000 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.12500000000000 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.12500000000000 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.12500000000000 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.12500000000000 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.12500000000000 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.12500000000000 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.12500000000000 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.12500000000000 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.12500000000000 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.62500000000000 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.62500000000000 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.62500000000000 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.62500000000000 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.62500000000000 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.62500000000000 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.62500000000000 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.62500000000000 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.62500000000000 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.37500000000000 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.37500000000000 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.37500000000000 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.37500000000000 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.37500000000000 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.37500000000000 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.37500000000000 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.37500000000000 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.37500000000000 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.87500000000000 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.87500000000000 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.87500000000000 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.87500000000000 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.87500000000000 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.87500000000000 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.87500000000000 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.87500000000000 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.87500000000000 30.974 > 19 37 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 37 38 K 0.33333333333333 0.00000000000000 0.25000000000000 39.098 > 37 39 K 0.66666666666667 0.00000000000000 0.25000000000000 39.098 > 37 40 K 0.00000000000000 0.33333333333333 0.25000000000000 39.098 > 37 41 K 0.33333333333333 0.33333333333333 0.25000000000000 39.098 > 37 42 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 37 43 K 0.00000000000000 0.66666666666667 0.25000000000000 39.098 > 37 44 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 37 45 K 0.66666666666667 0.66666666666667 0.25000000000000 39.098 > 37 46 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 37 47 K 0.33333333333333 0.00000000000000 0.75000000000000 39.098 > 37 48 K 0.66666666666667 0.00000000000000 0.75000000000000 39.098 > 37 49 K 0.00000000000000 0.33333333333333 0.75000000000000 39.098 > 37 50 K 0.33333333333333 0.33333333333333 0.75000000000000 39.098 > 37 51 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 37 52 K 0.00000000000000 0.66666666666667 0.75000000000000 39.098 > 37 53 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 37 54 K 0.66666666666667 0.66666666666667 0.75000000000000 39.098 > 37 55 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 55 56 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 55 57 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 55 58 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 55 59 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 55 60 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 55 61 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 55 62 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 55 63 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 55 64 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 65 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 55 66 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 55 67 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 55 68 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 55 69 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 55 70 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 55 71 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 55 72 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 55 73 Zn 0.11111111111111 0.22222222222222 0.12500000000000 65.380 > 73 74 Zn 0.44444444444444 0.22222222222222 0.12500000000000 65.380 > 73 75 Zn 0.77777777777778 0.22222222222222 0.12500000000000 65.380 > 73 76 Zn 0.11111111111111 0.55555555555556 0.12500000000000 65.380 > 73 77 Zn 0.44444444444444 0.55555555555556 0.12500000000000 65.380 > 73 78 Zn 0.77777777777778 0.55555555555556 0.12500000000000 65.380 > 73 79 Zn 0.11111111111111 0.88888888888889 0.12500000000000 65.380 > 73 80 Zn 0.44444444444444 0.88888888888889 0.12500000000000 65.380 > 73 81 Zn 0.77777777777778 0.88888888888889 0.12500000000000 65.380 > 73 82 Zn 0.11111111111111 0.22222222222222 0.62500000000000 65.380 > 73 83 Zn 0.44444444444444 0.22222222222222 0.62500000000000 65.380 > 73 84 Zn 0.77777777777778 0.22222222222222 0.62500000000000 65.380 > 73 85 Zn 0.11111111111111 0.55555555555556 0.62500000000000 65.380 > 73 86 Zn 0.44444444444444 0.55555555555556 0.62500000000000 65.380 > 73 87 Zn 0.77777777777778 0.55555555555556 0.62500000000000 65.380 > 73 88 Zn 0.11111111111111 0.88888888888889 0.62500000000000 65.380 > 73 89 Zn 0.44444444444444 0.88888888888889 0.62500000000000 65.380 > 73 90 Zn 0.77777777777778 0.88888888888889 0.62500000000000 65.380 > 73 91 Zn 0.22222222222222 0.11111111111111 0.37500000000000 65.380 > 91 92 Zn 0.55555555555556 0.11111111111111 0.37500000000000 65.380 > 91 93 Zn 0.88888888888889 0.11111111111111 0.37500000000000 65.380 > 91 94 Zn 0.22222222222222 0.44444444444444 0.37500000000000 65.380 > 91 95 Zn 0.55555555555556 0.44444444444444 0.37500000000000 65.380 > 91 96 Zn 0.88888888888889 0.44444444444444 0.37500000000000 65.380 > 91 97 Zn 0.22222222222222 0.77777777777778 0.37500000000000 65.380 > 91 98 Zn 0.55555555555556 0.77777777777778 0.37500000000000 65.380 > 91 99 Zn 0.88888888888889 0.77777777777778 0.37500000000000 65.380 > 91 100 Zn 0.22222222222222 0.11111111111111 0.87500000000000 65.380 > 91 101 Zn 0.55555555555556 0.11111111111111 0.87500000000000 65.380 > 91 102 Zn 0.88888888888889 0.11111111111111 0.87500000000000 65.380 > 91 103 Zn 0.22222222222222 0.44444444444444 0.87500000000000 65.380 > 91 104 Zn 0.55555555555556 0.44444444444444 0.87500000000000 65.380 > 91 105 Zn 0.88888888888889 0.44444444444444 0.87500000000000 65.380 > 91 106 Zn 0.22222222222222 0.77777777777778 0.87500000000000 65.380 > 91 107 Zn 0.55555555555556 0.77777777777778 0.87500000000000 65.380 > 91 108 Zn 0.88888888888889 0.77777777777778 0.87500000000000 65.380 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.0664995 -0.0000000 0.0000000 0.0000000 14.0664995 0.0000000 0.0000000 0.0000000 4.5526422 -------------------------- Born effective charges -------------------------- 1 P -3.4931137 -0.0000000 0.0000000 0.0000000 -3.4931137 0.0000000 0.0000000 0.0000000 -1.3190541 2 P -3.4931137 -0.0000000 0.0000000 0.0000000 -3.4931137 0.0000000 0.0000000 0.0000000 -1.3190541 3 K 1.1190131 0.0000000 0.0000000 0.0000000 1.1190131 0.0000000 0.0000000 0.0000000 1.4255214 4 K 1.1190131 0.0000000 0.0000000 0.0000000 1.1190131 0.0000000 0.0000000 0.0000000 1.4255214 5 Zn 2.3741005 -0.0000000 0.0000000 0.0000000 2.3741005 0.0000000 0.0000000 0.0000000 -0.1064673 6 Zn 2.3741005 -0.0000000 0.0000000 0.0000000 2.3741005 0.0000000 0.0000000 0.0000000 -0.1064673 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 5 ] 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: 0.79, Number of G-points: 311, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 72 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 1.747 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.723 ( 0.000 0.000 0.000) 0.000 4.922 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 9.779 ( 0.000 0.000 0.000) 0.000 9.779 ( 0.000 0.000 0.000) 0.000 9.792 ( 0.000 0.000 0.000) 0.000 9.792 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 18.224 10.522 0.000) 21.043 0.613 ( 25.459 14.699 0.000) 29.398 1.238 ( 51.553 29.764 0.000) 59.529 1.840 ( 7.516 4.339 0.000) 8.679 2.134 ( 28.221 16.293 0.000) 32.587 2.575 ( -5.776 -3.335 0.000) 6.669 2.721 ( 0.972 0.561 0.000) 1.122 2.906 ( 10.741 6.201 0.000) 12.403 3.169 ( 0.658 0.380 0.000) 0.760 3.411 ( 4.931 2.847 0.000) 5.694 4.356 ( 0.048 0.028 0.000) 0.055 4.690 ( -2.791 -1.611 0.000) 3.223 4.740 ( -12.453 -7.190 0.000) 14.379 5.098 ( -5.753 -3.321 0.000) 6.643 9.784 ( 0.534 0.308 0.000) 0.617 9.803 ( 0.886 0.512 0.000) 1.024 9.989 ( 13.712 7.916 0.000) 15.833 10.806 ( -0.411 -0.238 0.000) 0.475 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 20.476 11.822 0.000) 23.644 1.187 ( 23.038 13.301 0.000) 26.602 2.071 ( 11.368 6.563 0.000) 13.126 2.392 ( 45.141 26.062 0.000) 52.124 2.434 ( -5.755 -3.323 0.000) 6.646 2.755 ( 1.878 1.084 0.000) 2.169 2.845 ( 28.125 16.238 0.000) 32.476 3.188 ( 0.884 0.510 0.000) 1.021 3.206 ( 14.147 8.168 0.000) 16.336 3.595 ( 11.460 6.617 0.000) 13.233 4.353 ( -0.502 -0.290 0.000) 0.579 4.501 ( -4.823 -2.784 0.000) 5.569 4.597 ( -4.898 -2.828 0.000) 5.656 4.964 ( -4.877 -2.816 0.000) 5.632 9.807 ( 1.434 0.828 0.000) 1.656 9.832 ( 1.568 0.905 0.000) 1.810 10.290 ( 9.876 5.702 0.000) 11.404 10.783 ( -1.736 -1.002 0.000) 2.004 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 22.218 12.827 0.000) 25.655 1.688 ( 19.407 11.205 0.000) 22.410 2.331 ( -2.564 -1.480 0.000) 2.960 2.344 ( 11.320 6.536 0.000) 13.072 2.808 ( 2.559 1.478 0.000) 2.955 3.205 ( 0.407 0.235 0.000) 0.470 3.219 ( 18.625 10.753 0.000) 21.506 3.358 ( 18.665 10.776 0.000) 21.552 3.542 ( 13.723 7.923 0.000) 15.846 4.025 ( 26.394 15.239 0.000) 30.477 4.314 ( -3.386 -1.955 0.000) 3.909 4.479 ( -4.485 -2.590 0.000) 5.179 4.620 ( 15.438 8.913 0.000) 17.826 4.868 ( -3.728 -2.152 0.000) 4.305 9.852 ( 2.364 1.365 0.000) 2.729 9.877 ( 2.246 1.297 0.000) 2.593 10.425 ( 1.821 1.051 0.000) 2.102 10.718 ( -3.873 -2.236 0.000) 4.472 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 22.625 13.062 0.000) 26.125 2.097 ( 15.225 8.790 0.000) 17.580 2.326 ( 2.231 1.288 0.000) 2.576 2.585 ( 8.853 5.111 0.000) 10.222 2.872 ( 2.786 1.609 0.000) 3.217 3.202 ( -0.733 -0.423 0.000) 0.846 3.408 ( 3.575 2.064 0.000) 4.128 3.705 ( 10.045 5.800 0.000) 11.600 3.826 ( 9.790 5.652 0.000) 11.304 4.183 ( -7.099 -4.099 0.000) 8.197 4.401 ( -2.479 -1.431 0.000) 2.863 4.757 ( 32.239 18.613 0.000) 37.226 4.769 ( -4.915 -2.838 0.000) 5.676 5.121 ( 23.966 13.837 0.000) 27.674 9.915 ( 2.857 1.650 0.000) 3.299 9.937 ( 2.809 1.622 0.000) 3.244 10.401 ( -3.202 -1.849 0.000) 3.697 10.601 ( -5.927 -3.422 0.000) 6.844 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 10.399 6.004 0.000) 12.008 2.407 ( 11.135 6.429 0.000) 12.858 2.477 ( 16.929 9.774 0.000) 19.548 2.754 ( 5.470 3.158 0.000) 6.316 2.934 ( 2.388 1.379 0.000) 2.757 3.169 ( -2.040 -1.178 0.000) 2.356 3.471 ( 2.186 1.262 0.000) 2.524 3.883 ( 5.590 3.227 0.000) 6.455 3.947 ( -2.878 -1.662 0.000) 3.323 4.037 ( -2.037 -1.176 0.000) 2.353 4.335 ( -3.781 -2.183 0.000) 4.366 4.652 ( -4.033 -2.328 0.000) 4.657 5.436 ( 24.161 13.949 0.000) 27.898 5.658 ( 20.646 11.920 0.000) 23.840 9.980 ( 2.559 1.477 0.000) 2.955 10.005 ( 2.813 1.624 0.000) 3.248 10.305 ( -4.371 -2.524 0.000) 5.047 10.449 ( -6.660 -3.845 0.000) 7.690 ======================= Grid point 6 (7/72) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 4.395 2.538 0.000) 5.075 2.621 ( 6.979 4.029 0.000) 8.058 2.843 ( 2.064 1.192 0.000) 2.383 2.961 ( 20.343 11.745 0.000) 23.490 2.979 ( 1.381 0.797 0.000) 1.595 3.113 ( -2.346 -1.355 0.000) 2.709 3.514 ( 1.358 0.784 0.000) 1.568 3.766 ( -10.093 -5.827 0.000) 11.655 3.979 ( 2.686 1.551 0.000) 3.101 4.006 ( -2.900 -1.674 0.000) 3.348 4.223 ( -4.438 -2.562 0.000) 5.125 4.611 ( 0.105 0.061 0.000) 0.121 5.864 ( 11.972 6.912 0.000) 13.824 6.058 ( 12.499 7.216 0.000) 14.433 10.030 ( 1.534 0.885 0.000) 1.771 10.062 ( 1.782 1.029 0.000) 2.057 10.219 ( -2.485 -1.434 0.000) 2.869 10.307 ( -4.995 -2.884 0.000) 5.768 ======================= Grid point 7 (8/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( -0.000 -0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.081 ( -0.000 -0.000 0.000) 0.000 3.326 ( -0.003 -0.002 0.000) 0.003 3.530 ( 0.004 0.003 0.000) 0.005 3.531 ( 0.000 0.000 0.000) 0.000 3.954 ( -0.000 -0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.618 ( -0.000 -0.000 0.000) 0.000 6.004 ( -0.000 -0.000 0.000) 0.000 6.210 ( -0.000 -0.000 0.000) 0.000 10.048 ( 0.000 0.000 0.000) 0.000 10.083 ( 0.000 0.000 0.000) 0.000 10.193 ( -0.000 -0.000 0.000) 0.000 10.240 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/72) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 11.436 19.807 0.000) 22.871 1.073 ( 14.923 25.847 0.000) 29.846 1.999 ( 13.538 23.449 0.000) 27.077 2.132 ( 21.030 36.426 0.000) 42.061 2.471 ( -3.507 -6.075 0.000) 7.015 2.606 ( 15.632 27.075 0.000) 31.263 2.745 ( 1.023 1.772 0.000) 2.047 3.118 ( 7.822 13.548 0.000) 15.644 3.205 ( 2.039 3.532 0.000) 4.078 3.524 ( 4.881 8.455 0.000) 9.763 4.355 ( -0.138 -0.239 0.000) 0.275 4.540 ( -5.211 -9.026 0.000) 10.422 4.626 ( -2.597 -4.499 0.000) 5.194 4.997 ( -3.158 -5.470 0.000) 6.317 9.810 ( 0.958 1.659 0.000) 1.916 9.815 ( 0.723 1.252 0.000) 1.446 10.220 ( 6.806 11.788 0.000) 13.612 10.791 ( -0.830 -1.437 0.000) 1.660 ======================= Grid point 17 (10/72) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 16.406 18.639 0.000) 24.831 1.586 ( 14.000 23.291 0.000) 27.175 2.312 ( 7.041 15.445 0.000) 16.974 2.356 ( -3.044 -3.711 0.000) 4.800 2.792 ( 1.751 2.541 0.000) 3.086 2.984 ( 22.289 24.784 0.000) 33.332 3.049 ( 15.586 7.219 0.000) 17.177 3.346 ( 3.974 13.386 0.000) 13.963 3.423 ( 10.848 12.375 0.000) 16.457 3.798 ( 15.656 14.261 0.000) 21.178 4.336 ( -1.455 -1.709 0.000) 2.245 4.502 ( 6.113 4.986 0.000) 7.889 4.517 ( -3.897 -4.716 0.000) 6.118 4.898 ( -2.910 -3.519 0.000) 4.566 9.845 ( 0.959 2.561 0.000) 2.735 9.859 ( 1.873 1.898 0.000) 2.666 10.396 ( 3.489 3.745 0.000) 5.118 10.742 ( -2.190 -3.060 0.000) 3.763 ======================= Grid point 18 (11/72) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 18.990 17.241 0.000) 25.649 2.028 ( 10.590 20.414 0.000) 22.997 2.310 ( 0.360 -0.212 0.000) 0.417 2.574 ( 4.821 14.805 0.000) 15.570 2.855 ( 2.033 3.163 0.000) 3.760 3.153 ( 4.393 -1.873 0.000) 4.776 3.437 ( 1.459 9.277 0.000) 9.391 3.583 ( 10.697 8.693 0.000) 13.784 3.725 ( 9.897 9.448 0.000) 13.682 4.244 ( -5.123 -5.129 0.000) 7.249 4.408 ( 29.228 21.822 0.000) 36.475 4.420 ( -2.306 -2.947 0.000) 3.742 4.807 ( -3.538 -4.004 0.000) 5.343 4.862 ( 20.294 14.336 0.000) 24.847 9.894 ( 1.624 2.254 0.000) 2.778 9.914 ( 1.858 1.974 0.000) 2.711 10.426 ( -1.076 -0.762 0.000) 1.319 10.651 ( -3.889 -3.981 0.000) 5.566 ======================= Grid point 19 (12/72) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 19.309 14.872 0.000) 24.373 2.367 ( 4.834 2.895 0.000) 5.635 2.373 ( 6.880 17.143 0.000) 18.472 2.775 ( 1.895 12.574 0.000) 12.716 2.923 ( 1.735 3.291 0.000) 3.720 3.184 ( 0.582 -0.288 0.000) 0.649 3.496 ( -1.305 5.761 0.000) 5.907 3.799 ( 7.306 3.257 0.000) 7.999 3.935 ( 4.366 4.228 0.000) 6.078 4.080 ( -5.594 -5.518 0.000) 7.857 4.358 ( -2.106 -2.992 0.000) 3.658 4.687 ( -4.222 -5.173 0.000) 6.677 5.131 ( 27.426 17.427 0.000) 32.494 5.393 ( 22.272 12.410 0.000) 25.496 9.934 ( 1.659 -0.929 0.000) 1.901 9.957 ( 2.099 -0.786 0.000) 2.241 10.377 ( -3.440 0.687 0.000) 3.508 10.535 ( -5.331 -2.051 0.000) 5.712 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 5.088 3.901 0.000) 6.411 2.622 ( 3.495 13.720 0.000) 14.158 2.716 ( 20.229 12.020 0.000) 23.531 2.895 ( -1.169 9.700 0.000) 9.771 2.978 ( 1.018 2.704 0.000) 2.890 3.173 ( -2.663 2.218 0.000) 3.466 3.529 ( -0.725 4.259 0.000) 4.320 3.855 ( -7.316 -6.414 0.000) 9.729 3.923 ( 4.716 0.698 0.000) 4.767 4.040 ( -0.981 0.593 0.000) 1.147 4.256 ( -4.517 -5.771 0.000) 7.329 4.597 ( -0.247 -2.834 0.000) 2.845 5.677 ( 18.013 9.382 0.000) 20.309 5.858 ( 17.931 7.443 0.000) 19.415 9.926 ( 2.349 -7.030 0.000) 7.412 9.962 ( 2.648 -6.600 0.000) 7.111 10.344 ( -4.252 6.519 0.000) 7.783 10.440 ( -6.018 3.863 0.000) 7.151 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( 2.105 2.181 0.000) 3.031 2.772 ( -0.677 9.931 0.000) 9.954 2.934 ( -3.583 6.861 0.000) 7.741 3.000 ( 0.389 1.228 0.000) 1.288 3.148 ( -3.961 5.212 0.000) 6.546 3.175 ( 17.037 8.055 0.000) 18.846 3.553 ( -1.045 3.115 0.000) 3.285 3.623 ( -10.627 -7.486 0.000) 12.999 3.983 ( 2.352 -1.186 0.000) 2.635 3.987 ( -3.592 0.175 0.000) 3.596 4.145 ( -0.172 -5.075 0.000) 5.078 4.597 ( 1.478 -1.447 0.000) 2.068 5.950 ( 6.734 1.621 0.000) 6.926 6.139 ( 8.160 0.699 0.000) 8.190 9.897 ( 4.644 -9.868 0.000) 10.906 9.931 ( 4.448 -10.366 0.000) 11.280 10.349 ( -5.165 9.768 0.000) 11.049 10.401 ( -6.127 8.947 0.000) 10.844 ======================= Grid point 31 (15/72) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 12.526 21.696 0.000) 25.053 2.058 ( 12.629 21.874 0.000) 25.258 2.306 ( -0.465 -0.805 0.000) 0.930 2.633 ( 8.637 14.960 0.000) 17.274 2.855 ( 2.050 3.551 0.000) 4.100 3.083 ( 1.376 2.384 0.000) 2.753 3.455 ( 8.783 15.212 0.000) 17.565 3.559 ( 3.691 6.394 0.000) 7.383 3.683 ( 7.194 12.461 0.000) 14.388 4.242 ( 16.799 29.096 0.000) 33.597 4.262 ( -3.381 -5.857 0.000) 6.763 4.425 ( -2.194 -3.800 0.000) 4.388 4.746 ( 10.539 18.254 0.000) 21.077 4.817 ( -2.702 -4.680 0.000) 5.405 9.894 ( 1.190 2.061 0.000) 2.380 9.908 ( 1.364 2.362 0.000) 2.728 10.430 ( -0.070 -0.121 0.000) 0.139 10.663 ( -2.523 -4.370 0.000) 5.046 ======================= Grid point 32 (16/72) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 15.088 18.708 0.000) 24.034 2.332 ( 2.400 2.466 0.000) 3.442 2.455 ( 7.746 20.182 0.000) 21.617 2.895 ( 2.912 15.603 0.000) 15.872 2.930 ( 1.889 3.884 0.000) 4.319 3.139 ( 3.450 0.347 0.000) 3.468 3.608 ( -2.156 7.649 0.000) 7.947 3.706 ( 7.185 3.894 0.000) 8.172 3.906 ( 5.459 7.762 0.000) 9.489 4.109 ( -5.270 -7.785 0.000) 9.401 4.359 ( -1.768 -3.164 0.000) 3.624 4.699 ( -4.076 -6.627 0.000) 7.780 4.882 ( 22.392 23.787 0.000) 32.669 5.178 ( 16.657 16.091 0.000) 23.160 9.914 ( -0.319 -1.126 0.000) 1.170 9.927 ( -0.132 -1.733 0.000) 1.738 10.422 ( -0.468 1.371 0.000) 1.449 10.583 ( -2.378 -1.902 0.000) 3.045 ======================= Grid point 33 (17/72) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 4.650 5.026 0.000) 6.847 2.517 ( 16.540 13.981 0.000) 21.657 2.741 ( 2.853 17.674 0.000) 17.903 2.992 ( 0.928 2.919 0.000) 3.063 3.044 ( -1.925 11.730 0.000) 11.887 3.213 ( 2.286 4.121 0.000) 4.712 3.633 ( -3.369 7.476 0.000) 8.200 3.840 ( 5.280 0.901 0.000) 5.357 3.909 ( -6.306 -6.212 0.000) 8.852 4.038 ( 1.744 0.493 0.000) 1.812 4.278 ( -3.999 -4.541 0.000) 6.051 4.568 ( -1.757 -6.012 0.000) 6.263 5.455 ( 19.212 14.192 0.000) 23.886 5.617 ( 17.441 9.406 0.000) 19.816 9.845 ( -1.649 -7.450 0.000) 7.631 9.871 ( -0.665 -7.548 0.000) 7.577 10.457 ( -0.586 6.672 0.000) 6.698 10.555 ( -2.078 4.086 0.000) 4.585 ======================= Grid point 34 (18/72) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 3.677 3.946 0.000) 5.394 2.919 ( -1.057 14.428 0.000) 14.467 2.945 ( 16.274 10.377 0.000) 19.301 3.018 ( 0.772 0.331 0.000) 0.840 3.083 ( -3.757 6.939 0.000) 7.891 3.288 ( -2.238 9.546 0.000) 9.805 3.645 ( -3.496 6.933 0.000) 7.765 3.716 ( -8.350 -6.652 0.000) 10.676 3.914 ( 3.449 -1.268 0.000) 3.675 4.035 ( 0.291 -3.134 0.000) 3.147 4.121 ( -6.397 -4.672 0.000) 7.921 4.539 ( 2.464 -3.036 0.000) 3.911 5.819 ( 10.876 4.714 0.000) 11.854 5.958 ( 13.167 2.494 0.000) 13.401 9.743 ( 0.969 -9.815 0.000) 9.863 9.773 ( 1.013 -10.616 0.000) 10.664 10.516 ( -2.419 9.193 0.000) 9.506 10.575 ( -3.276 8.084 0.000) 8.723 ======================= Grid point 35 (19/72) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( -0.866 1.500 0.000) 1.732 2.990 ( -6.228 10.787 0.000) 12.456 3.013 ( 0.223 -0.386 0.000) 0.445 3.076 ( -3.583 6.205 0.000) 7.165 3.234 ( 1.782 -3.085 0.000) 3.563 3.318 ( -5.990 10.375 0.000) 11.980 3.530 ( -0.101 0.172 0.000) 0.200 3.650 ( -3.628 6.284 0.000) 7.257 3.938 ( 1.577 -2.731 0.000) 3.154 4.021 ( 3.922 -6.791 0.000) 7.843 4.028 ( -2.308 3.995 0.000) 4.614 4.550 ( 1.877 -3.251 0.000) 3.754 5.938 ( 1.365 -2.365 0.000) 2.730 6.093 ( 2.803 -4.856 0.000) 5.607 9.700 ( 5.067 -8.776 0.000) 10.134 9.722 ( 5.373 -9.306 0.000) 10.745 10.544 ( -5.051 8.749 0.000) 10.103 10.589 ( -5.007 8.672 0.000) 10.013 ======================= Grid point 47 (20/72) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 2.882 4.992 0.000) 5.764 2.437 ( 10.640 18.429 0.000) 21.280 2.818 ( 8.668 15.014 0.000) 17.336 2.999 ( 1.447 2.506 0.000) 2.894 3.155 ( 0.905 1.568 0.000) 1.810 3.183 ( 6.742 11.677 0.000) 13.484 3.750 ( 2.954 5.117 0.000) 5.909 3.760 ( 1.575 2.728 0.000) 3.150 3.942 ( -4.543 -7.869 0.000) 9.086 4.013 ( 0.916 1.587 0.000) 1.833 4.293 ( -1.823 -3.157 0.000) 3.645 4.550 ( -4.098 -7.099 0.000) 8.197 5.346 ( 12.140 21.027 0.000) 24.280 5.498 ( 8.584 14.868 0.000) 17.168 9.827 ( -4.170 -7.222 0.000) 8.340 9.835 ( -3.766 -6.524 0.000) 7.533 10.496 ( 3.103 5.375 0.000) 6.206 10.594 ( 1.641 2.843 0.000) 3.283 ======================= Grid point 48 (21/72) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 3.774 5.233 0.000) 6.452 2.802 ( 12.127 13.097 0.000) 17.849 3.019 ( -0.323 -0.367 0.000) 0.489 3.059 ( 2.484 12.712 0.000) 12.953 3.177 ( -0.859 3.491 0.000) 3.595 3.389 ( 3.270 10.572 0.000) 11.066 3.764 ( -2.241 2.575 0.000) 3.414 3.791 ( -6.094 -4.457 0.000) 7.550 3.867 ( 2.835 4.267 0.000) 5.123 3.960 ( -1.216 -9.077 0.000) 9.158 4.217 ( -4.858 -0.676 0.000) 4.905 4.462 ( 1.170 -4.098 0.000) 4.261 5.706 ( 9.351 10.374 0.000) 13.967 5.776 ( 10.641 6.220 0.000) 12.326 9.668 ( -3.294 -9.010 0.000) 9.594 9.684 ( -2.857 -9.656 0.000) 10.070 10.611 ( 1.602 7.562 0.000) 7.730 10.671 ( 0.892 6.371 0.000) 6.433 ======================= Grid point 49 (22/72) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 1.503 4.062 0.000) 4.331 2.969 ( 1.370 -4.983 0.000) 5.168 3.142 ( 9.174 8.972 0.000) 12.832 3.158 ( -0.835 4.371 0.000) 4.450 3.205 ( -4.093 10.224 0.000) 11.013 3.512 ( -1.936 10.626 0.000) 10.801 3.599 ( -8.891 -4.859 0.000) 10.132 3.739 ( -0.913 -1.031 0.000) 1.377 3.874 ( 3.205 -9.207 0.000) 9.749 3.933 ( -1.203 5.472 0.000) 5.602 4.139 ( -4.855 3.863 0.000) 6.204 4.467 ( 2.982 -4.076 0.000) 5.050 5.880 ( 3.845 1.643 0.000) 4.182 5.968 ( 6.762 -1.123 0.000) 6.855 9.558 ( 1.098 -7.759 0.000) 7.836 9.570 ( 1.195 -8.482 0.000) 8.566 10.688 ( -1.713 7.061 0.000) 7.266 10.732 ( -1.930 6.686 0.000) 6.959 ======================= Grid point 62 (23/72) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( 3.114 5.393 0.000) 6.227 2.919 ( -2.063 -3.573 0.000) 4.126 3.110 ( 6.776 11.737 0.000) 13.552 3.182 ( 0.764 1.323 0.000) 1.528 3.317 ( 4.946 8.567 0.000) 9.893 3.565 ( 3.591 6.220 0.000) 7.182 3.714 ( -7.097 -12.292 0.000) 14.194 3.732 ( -2.056 -3.560 0.000) 4.111 3.738 ( -1.327 -2.298 0.000) 2.654 3.996 ( 3.344 5.792 0.000) 6.688 4.226 ( 0.573 0.992 0.000) 1.146 4.398 ( -1.321 -2.288 0.000) 2.641 5.870 ( 2.134 3.696 0.000) 4.268 5.873 ( 2.967 5.138 0.000) 5.933 9.509 ( -3.417 -5.918 0.000) 6.834 9.514 ( -3.639 -6.303 0.000) 7.278 10.740 ( 2.688 4.656 0.000) 5.377 10.785 ( 2.432 4.212 0.000) 4.864 ======================= Grid point 63 (24/72) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.712 ( -2.398 4.153 0.000) 4.795 2.849 ( 3.215 -5.569 0.000) 6.431 3.193 ( -0.350 0.606 0.000) 0.700 3.306 ( -3.711 6.428 0.000) 7.423 3.422 ( -5.425 9.396 0.000) 10.850 3.505 ( 2.475 -4.288 0.000) 4.951 3.635 ( 3.802 -6.585 0.000) 7.604 3.674 ( -2.289 3.965 0.000) 4.578 3.726 ( 2.476 -4.290 0.000) 4.954 4.059 ( -2.438 4.222 0.000) 4.875 4.240 ( -3.074 5.324 0.000) 6.147 4.372 ( 2.860 -4.955 0.000) 5.721 5.902 ( -0.536 0.929 0.000) 1.073 5.933 ( 1.062 -1.840 0.000) 2.125 9.445 ( 1.671 -2.894 0.000) 3.342 9.448 ( 1.845 -3.196 0.000) 3.691 10.789 ( -1.507 2.611 0.000) 3.015 10.829 ( -1.454 2.518 0.000) 2.907 ======================= Grid point 211 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -0.000 0.000 23.318) 23.318 0.468 ( 0.000 0.000 23.318) 23.318 0.797 ( 0.000 -0.000 39.337) 39.337 1.619 ( 0.000 -0.000 -11.983) 11.983 1.619 ( 0.000 0.000 -11.983) 11.983 2.564 ( 0.000 0.000 -14.617) 14.617 2.781 ( 0.000 -0.000 6.315) 6.315 2.781 ( -0.000 0.000 6.315) 6.315 3.132 ( -0.000 0.000 -2.877) 2.877 3.132 ( -0.000 0.000 -2.877) 2.877 4.386 ( 0.000 -0.000 1.863) 1.863 4.742 ( 0.000 -0.000 -11.129) 11.129 5.397 ( 0.000 0.000 14.900) 14.900 6.030 ( 0.000 -0.000 -4.443) 4.443 9.780 ( 0.000 0.000 0.134) 0.134 9.780 ( 0.000 -0.000 0.134) 0.134 9.791 ( -0.000 0.000 -0.119) 0.119 9.791 ( 0.000 -0.000 -0.119) 0.119 ======================= Grid point 212 (26/72) ======================= q-point: ( 0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 20.037 11.568 13.900) 26.991 0.806 ( 8.974 5.181 27.917) 29.778 1.362 ( 45.372 26.196 12.696) 53.908 1.719 ( 8.023 4.632 -11.254) 14.577 1.982 ( 24.237 13.994 -13.061) 30.885 2.531 ( 0.420 0.242 -8.422) 8.436 2.793 ( 0.996 0.575 6.313) 6.417 2.921 ( 10.199 5.888 3.634) 12.325 3.140 ( 0.689 0.398 -2.843) 2.952 3.330 ( 8.932 5.157 -6.278) 12.074 4.377 ( -0.472 -0.273 1.896) 1.973 4.647 ( -7.369 -4.254 -6.977) 11.004 4.945 ( -21.759 -12.563 18.896) 31.438 5.194 ( -12.661 -7.310 6.962) 16.192 9.786 ( 0.561 0.324 0.181) 0.672 9.802 ( 0.846 0.488 -0.181) 0.994 10.017 ( 15.020 8.672 2.865) 17.579 10.603 ( 13.347 7.706 -16.420) 22.520 ======================= Grid point 213 (27/72) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 14.441 8.337 18.446) 24.866 1.268 ( 21.237 12.261 7.845) 25.746 1.964 ( 11.983 6.919 -9.722) 16.911 2.257 ( -0.634 -0.366 -14.864) 14.882 2.440 ( 43.228 24.958 4.897) 50.155 2.827 ( 1.876 1.083 6.245) 6.610 2.895 ( 27.220 15.716 0.255) 31.433 3.161 ( 0.973 0.562 -2.706) 2.930 3.201 ( 12.502 7.218 1.601) 14.525 3.555 ( 11.700 6.755 -3.849) 14.048 4.367 ( -0.462 -0.267 1.368) 1.468 4.483 ( -3.656 -2.111 -1.597) 4.514 4.667 ( -7.101 -4.100 6.316) 10.350 4.960 ( -6.689 -3.862 -0.769) 7.762 9.809 ( 1.439 0.831 0.223) 1.677 9.830 ( 1.548 0.894 -0.255) 1.805 10.326 ( 9.565 5.522 3.674) 11.640 10.723 ( 0.615 0.355 -5.749) 5.793 ======================= Grid point 214 (28/72) ======================= q-point: ( 0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 18.935 10.932 9.646) 23.897 1.740 ( 18.508 10.686 5.056) 21.961 2.229 ( -0.034 -0.020 -9.472) 9.472 2.251 ( 11.902 6.872 -8.137) 15.972 2.878 ( 2.418 1.396 5.934) 6.559 3.181 ( 0.578 0.334 -2.402) 2.493 3.244 ( 20.496 11.833 2.182) 23.767 3.425 ( 13.865 8.005 6.438) 17.256 3.502 ( 15.981 9.227 -3.710) 18.823 3.944 ( 19.983 11.537 -7.003) 24.114 4.372 ( 3.209 1.853 4.558) 5.874 4.531 ( -3.970 -2.292 4.883) 6.697 4.599 ( 13.775 7.953 -1.850) 16.013 4.848 ( -3.423 -1.976 -2.123) 4.487 9.854 ( 2.353 1.359 0.214) 2.725 9.875 ( 2.258 1.303 -0.261) 2.620 10.451 ( 1.359 0.785 2.546) 2.991 10.688 ( -3.230 -1.865 -2.939) 4.749 ======================= Grid point 215 (29/72) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 20.715 11.960 4.110) 24.270 2.131 ( 14.671 8.470 3.451) 17.288 2.282 ( 4.617 2.665 -4.177) 6.772 2.507 ( 9.543 5.510 -6.558) 12.824 2.936 ( 2.336 1.348 5.147) 5.810 3.183 ( -0.488 -0.282 -1.908) 1.990 3.457 ( 3.223 1.861 4.447) 5.799 3.675 ( 8.122 4.689 -2.336) 9.665 3.841 ( 10.992 6.346 1.114) 12.742 4.117 ( -3.394 -1.959 -5.979) 7.149 4.441 ( -2.976 -1.718 3.875) 5.179 4.735 ( -4.148 -2.395 -3.149) 5.732 4.820 ( 28.811 16.634 5.446) 33.711 5.104 ( 23.693 13.679 -1.816) 27.419 9.917 ( 2.864 1.654 0.201) 3.313 9.935 ( 2.825 1.631 -0.222) 3.270 10.418 ( -3.482 -2.010 1.706) 4.367 10.580 ( -5.686 -3.283 -2.041) 6.875 ======================= Grid point 216 (30/72) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 11.378 6.569 1.357) 13.208 2.430 ( 10.744 6.203 2.375) 12.631 2.478 ( 16.646 9.611 -0.131) 19.222 2.695 ( 6.431 3.713 -4.812) 8.849 2.983 ( 1.542 0.890 3.791) 4.189 3.156 ( -1.771 -1.023 -1.289) 2.417 3.503 ( 1.194 0.689 3.108) 3.401 3.808 ( 3.105 1.793 -5.292) 6.393 3.966 ( -5.134 -2.964 0.550) 5.954 4.049 ( 3.704 2.139 0.248) 4.284 4.364 ( -4.105 -2.370 3.105) 5.666 4.626 ( -3.853 -2.224 -2.589) 5.147 5.463 ( 23.519 13.579 2.584) 27.280 5.642 ( 20.738 11.973 -1.590) 23.998 9.983 ( 2.600 1.501 0.256) 3.013 10.003 ( 2.805 1.620 -0.216) 3.247 10.316 ( -4.598 -2.655 1.150) 5.433 10.433 ( -6.450 -3.724 -1.553) 7.608 ======================= Grid point 217 (31/72) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 5.870 3.389 5.111) 8.489 2.637 ( 6.682 3.858 1.571) 7.874 2.808 ( 3.070 1.772 -2.948) 4.610 2.932 ( 18.789 10.848 -2.958) 21.897 3.006 ( 0.491 0.284 2.168) 2.241 3.106 ( -2.161 -1.247 -0.722) 2.597 3.519 ( 0.153 0.088 0.543) 0.572 3.748 ( -8.959 -5.172 -4.539) 11.297 3.871 ( -0.990 -0.572 -0.286) 1.178 4.119 ( 1.722 0.994 1.104) 2.274 4.246 ( -4.897 -2.827 4.716) 7.363 4.584 ( -0.093 -0.054 -2.705) 2.707 5.884 ( 11.944 6.896 2.006) 13.937 6.041 ( 12.374 7.144 -1.636) 14.382 10.033 ( 1.570 0.906 0.350) 1.846 10.059 ( 1.770 1.022 -0.245) 2.059 10.225 ( -2.720 -1.570 0.614) 3.200 10.296 ( -4.750 -2.742 -1.019) 5.579 ======================= Grid point 218 (32/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( -0.000 -0.000 7.052) 7.052 2.725 ( 0.000 0.000 1.131) 1.131 2.841 ( 0.000 0.000 -1.817) 1.817 3.011 ( 0.000 0.000 1.262) 1.262 3.076 ( -0.000 -0.000 -0.500) 0.500 3.244 ( -0.002 -0.001 -7.145) 7.145 3.519 ( 0.002 0.001 -0.968) 0.968 3.551 ( 0.001 0.000 -0.379) 0.379 3.857 ( 0.000 0.000 -1.088) 1.088 4.139 ( -0.000 -0.000 -3.167) 3.167 4.183 ( 0.000 0.000 9.810) 9.810 4.588 ( -0.000 -0.000 -3.005) 3.005 6.025 ( -0.000 -0.000 2.046) 2.046 6.192 ( -0.000 -0.000 -1.823) 1.823 10.052 ( 0.000 0.000 0.393) 0.393 10.081 ( 0.000 0.000 -0.261) 0.261 10.196 ( -0.000 -0.000 0.235) 0.235 10.233 ( 0.000 0.000 -0.624) 0.624 ======================= Grid point 227 (33/72) ======================= q-point: ( 0.07 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 7.364 12.754 21.178) 25.796 1.164 ( 13.566 23.497 8.795) 28.522 1.915 ( 8.387 14.527 -9.367) 19.212 2.158 ( 25.035 43.362 4.892) 50.308 2.240 ( 2.306 3.995 -16.152) 16.797 2.695 ( 11.850 20.524 0.316) 23.701 2.821 ( 1.242 2.150 6.546) 7.001 3.108 ( 5.992 10.379 0.292) 11.988 3.186 ( 3.134 5.428 -1.364) 6.414 3.481 ( 5.434 9.413 -4.124) 11.625 4.370 ( -0.272 -0.471 1.419) 1.520 4.513 ( -3.880 -6.720 -2.414) 8.126 4.715 ( -4.964 -8.599 7.855) 12.660 5.007 ( -4.862 -8.422 0.459) 9.735 9.811 ( 0.929 1.610 0.039) 1.859 9.815 ( 0.740 1.282 -0.057) 1.481 10.258 ( 6.786 11.754 3.809) 14.097 10.712 ( 1.207 2.090 -7.334) 7.720 ======================= Grid point 228 (34/72) ======================= q-point: ( 0.14 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 13.370 15.023 12.217) 23.531 1.643 ( 13.255 22.083 5.574) 26.352 2.205 ( 5.854 12.935 -9.493) 17.080 2.236 ( 0.952 1.257 -10.779) 10.893 2.859 ( 3.341 3.783 5.487) 7.456 3.015 ( 20.339 23.719 3.046) 31.393 3.085 ( 12.041 4.954 1.992) 13.172 3.356 ( 10.543 17.654 -1.518) 20.618 3.390 ( 7.220 9.886 0.046) 12.242 3.752 ( 14.274 13.104 -4.431) 19.877 4.359 ( -0.062 -0.394 2.095) 2.133 4.489 ( 5.487 4.573 -1.231) 7.248 4.571 ( -3.924 -4.902 5.062) 8.065 4.878 ( -3.178 -3.881 -2.105) 5.440 9.846 ( 1.043 2.490 0.112) 2.702 9.858 ( 1.782 1.954 -0.163) 2.649 10.426 ( 3.113 3.288 2.934) 5.396 10.705 ( -1.442 -2.169 -3.553) 4.406 ======================= Grid point 229 (35/72) ======================= q-point: ( 0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 17.088 15.298 5.848) 23.669 2.063 ( 10.165 19.064 3.355) 21.864 2.244 ( 2.478 2.293 -5.973) 6.861 2.485 ( 5.630 14.607 -7.293) 17.270 2.929 ( 1.570 3.728 5.779) 7.055 3.157 ( 2.952 -0.900 -0.176) 3.091 3.458 ( 3.670 8.675 2.001) 9.630 3.581 ( 7.957 6.651 -0.189) 10.372 3.724 ( 11.163 10.650 0.447) 15.434 4.115 ( 4.036 2.390 -9.050) 10.193 4.461 ( -0.793 -1.706 3.887) 4.319 4.531 ( 18.628 13.320 8.379) 24.385 4.758 ( 1.157 -0.417 -4.026) 4.209 4.861 ( 15.425 10.597 -0.940) 18.738 9.896 ( 1.656 2.223 0.154) 2.776 9.911 ( 1.845 1.996 -0.209) 2.726 10.446 ( -1.352 -1.064 1.955) 2.604 10.628 ( -3.626 -3.666 -2.252) 5.626 ======================= Grid point 230 (36/72) ======================= q-point: ( 0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 17.857 13.479 1.606) 22.430 2.341 ( 7.608 5.338 -1.645) 9.438 2.412 ( 6.016 15.765 2.875) 17.117 2.700 ( 3.072 12.349 -5.555) 13.884 2.990 ( 0.625 4.060 4.844) 6.351 3.179 ( -0.144 0.474 -0.704) 0.861 3.525 ( -0.941 4.510 2.875) 5.430 3.755 ( 5.444 3.022 -3.341) 7.066 3.955 ( 5.638 4.040 1.061) 7.017 4.048 ( -4.088 -4.142 -2.895) 6.500 4.391 ( -2.452 -3.261 3.326) 5.263 4.658 ( -3.951 -4.949 -2.793) 6.922 5.167 ( 26.328 16.475 3.352) 31.238 5.377 ( 22.359 12.585 -1.665) 25.712 9.936 ( 1.719 -0.919 0.206) 1.961 9.955 ( 2.076 -0.801 -0.218) 2.236 10.390 ( -3.639 0.433 1.299) 3.888 10.518 ( -5.169 -1.785 -1.652) 5.713 ======================= Grid point 231 (37/72) ======================= q-point: ( 0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 7.095 4.572 2.416) 8.779 2.645 ( 3.662 13.116 2.052) 13.771 2.699 ( 17.945 11.129 -1.638) 21.179 2.846 ( 0.955 9.885 -3.315) 10.469 3.029 ( -0.742 3.616 3.484) 5.076 3.165 ( -2.811 2.444 -0.777) 3.805 3.543 ( -1.397 3.196 1.449) 3.777 3.817 ( -2.065 -1.664 -6.748) 7.250 3.881 ( -3.496 -4.029 1.993) 5.694 4.081 ( 2.906 0.258 0.380) 2.942 4.289 ( -4.462 -4.861 3.920) 7.675 4.573 ( -0.354 -2.802 -2.459) 3.745 5.697 ( 17.878 9.099 1.977) 20.157 5.843 ( 17.820 7.540 -1.419) 19.401 9.930 ( 2.385 -7.030 0.331) 7.431 9.959 ( 2.628 -6.679 -0.332) 7.185 10.352 ( -4.415 6.327 0.743) 7.751 10.429 ( -5.845 4.176 -1.060) 7.261 ======================= Grid point 232 (38/72) ======================= q-point: ( 0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( 3.291 2.184 5.567) 6.826 2.788 ( -0.907 9.744 1.677) 9.929 2.898 ( -1.733 5.932 -2.708) 6.748 3.032 ( -0.968 2.751 2.080) 3.583 3.129 ( 13.606 6.879 -4.158) 15.803 3.141 ( -3.572 5.156 -0.796) 6.323 3.538 ( -2.135 1.291 -0.949) 2.669 3.635 ( -9.070 -4.353 -1.053) 10.116 3.851 ( -0.160 -1.206 -2.155) 2.475 4.103 ( 1.740 -3.175 -2.090) 4.180 4.186 ( -1.566 -2.260 8.488) 8.922 4.569 ( 1.304 -1.490 -2.873) 3.489 5.970 ( 6.840 1.509 1.895) 7.256 6.123 ( 7.995 0.765 -1.645) 8.198 9.900 ( 4.633 -9.944 0.290) 10.975 9.927 ( 4.472 -10.351 -0.345) 11.281 10.352 ( -5.261 9.740 0.396) 11.077 10.395 ( -6.036 9.080 -0.583) 10.919 ======================= Grid point 242 (39/72) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 11.067 19.169 6.538) 23.080 2.086 ( 11.227 19.446 2.240) 22.566 2.238 ( 1.868 3.235 -5.703) 6.817 2.529 ( 8.461 14.655 -8.015) 18.724 2.941 ( 2.579 4.467 6.128) 8.010 3.108 ( 1.182 2.048 1.719) 2.924 3.457 ( 8.283 14.346 0.492) 16.573 3.558 ( 3.448 5.972 -0.350) 6.904 3.683 ( 7.725 13.381 0.694) 15.466 4.068 ( 6.414 11.109 -9.276) 15.830 4.419 ( 6.581 11.399 6.795) 14.813 4.479 ( -1.596 -2.765 5.805) 6.625 4.706 ( 7.664 13.275 -3.471) 15.717 4.809 ( -0.081 -0.141 -1.372) 1.382 9.895 ( 1.204 2.086 0.089) 2.411 9.906 ( 1.345 2.329 -0.167) 2.695 10.451 ( -0.295 -0.510 2.043) 2.126 10.640 ( -2.278 -3.945 -2.324) 5.114 ======================= Grid point 243 (40/72) ======================= q-point: ( 0.21 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 13.918 17.144 2.395) 22.211 2.288 ( 4.224 4.730 -3.540) 7.262 2.492 ( 7.209 19.147 3.187) 20.706 2.784 ( 4.053 13.079 -6.244) 15.049 3.035 ( 1.193 6.855 5.541) 8.895 3.157 ( 2.688 0.781 1.377) 3.120 3.612 ( -1.306 6.715 0.478) 6.857 3.688 ( 5.966 3.833 -1.483) 7.245 3.908 ( 5.654 7.231 0.247) 9.182 4.069 ( -3.552 -5.210 -3.701) 7.311 4.394 ( -2.056 -3.604 3.468) 5.407 4.668 ( -3.776 -6.284 -2.995) 7.920 4.927 ( 20.923 21.940 4.137) 30.598 5.163 ( 16.681 16.215 -1.631) 23.320 9.915 ( -0.291 -1.185 0.090) 1.224 9.925 ( -0.139 -1.677 -0.156) 1.690 10.436 ( -0.660 1.062 1.350) 1.840 10.566 ( -2.206 -1.588 -1.644) 3.177 ======================= Grid point 244 (41/72) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 6.157 6.038 0.363) 8.631 2.510 ( 15.439 12.877 -0.896) 20.124 2.767 ( 2.764 17.188 2.405) 17.574 2.937 ( 0.902 8.620 -3.213) 9.244 3.106 ( -1.477 6.943 3.931) 8.114 3.219 ( 1.292 4.344 0.381) 4.548 3.636 ( -3.038 6.288 0.505) 7.002 3.795 ( 3.126 0.927 -3.742) 4.963 3.915 ( -5.391 -5.618 0.678) 7.816 4.032 ( 2.614 -0.020 -1.109) 2.840 4.312 ( -3.465 -4.146 3.280) 6.320 4.545 ( -1.640 -5.696 -2.254) 6.341 5.475 ( 18.877 13.549 1.902) 23.314 5.606 ( 17.456 9.705 -1.135) 20.005 9.847 ( -1.555 -7.482 0.202) 7.645 9.868 ( -0.756 -7.562 -0.271) 7.604 10.465 ( -0.716 6.474 0.796) 6.562 10.544 ( -1.925 4.382 -1.042) 4.898 ======================= Grid point 245 (42/72) ======================= q-point: ( 0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 5.119 4.375 3.541) 7.608 2.888 ( 10.747 9.883 -3.763) 15.078 2.947 ( 0.984 12.531 0.912) 12.603 3.006 ( 1.790 4.019 -0.404) 4.418 3.126 ( -2.951 5.089 3.179) 6.687 3.280 ( -2.624 9.145 -0.938) 9.560 3.626 ( -4.766 3.403 -1.042) 5.948 3.743 ( -6.894 -2.090 0.471) 7.219 3.838 ( 0.392 -1.163 -3.294) 3.516 4.027 ( 1.221 -6.084 -2.105) 6.553 4.202 ( -3.370 -2.463 6.579) 7.791 4.514 ( 2.137 -3.056 -2.461) 4.468 5.834 ( 11.047 4.455 1.464) 12.001 5.947 ( 12.898 2.660 -1.150) 13.220 9.745 ( 0.976 -9.896 0.230) 9.946 9.769 ( 1.012 -10.547 -0.324) 10.600 10.521 ( -2.493 9.128 0.491) 9.475 10.569 ( -3.185 8.234 -0.610) 8.849 ======================= Grid point 246 (43/72) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( -0.620 1.073 5.281) 5.425 2.987 ( -1.233 2.135 -1.792) 3.048 2.994 ( -5.622 9.738 0.380) 11.251 3.119 ( -2.891 5.007 2.646) 6.358 3.174 ( 1.661 -2.876 -4.876) 5.900 3.302 ( -5.526 9.571 -1.574) 11.163 3.535 ( -0.749 1.295 0.560) 1.598 3.678 ( -4.007 6.940 1.044) 8.082 3.830 ( 0.412 -0.714 -4.262) 4.341 4.000 ( 3.516 -6.090 -2.159) 7.356 4.163 ( 0.046 -0.080 8.276) 8.277 4.522 ( 1.824 -3.159 -2.817) 4.609 5.954 ( 1.504 -2.605 1.549) 3.384 6.079 ( 2.668 -4.620 -1.344) 5.502 9.701 ( 5.095 -8.824 0.159) 10.191 9.719 ( 5.342 -9.253 -0.248) 10.687 10.548 ( -5.060 8.765 0.389) 10.128 10.584 ( -5.024 8.702 -0.456) 10.058 ======================= Grid point 258 (44/72) ======================= q-point: ( 0.21 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 3.755 6.505 -0.441) 7.524 2.433 ( 9.881 17.114 -0.440) 19.766 2.842 ( 8.360 14.479 2.134) 16.855 2.973 ( 3.146 5.450 -2.080) 6.628 3.177 ( 0.874 1.514 2.097) 2.730 3.214 ( 5.362 9.288 2.260) 10.960 3.737 ( 2.703 4.681 -1.213) 5.540 3.740 ( 1.214 2.103 -1.722) 2.977 3.941 ( -3.738 -6.475 0.024) 7.477 4.001 ( 0.629 1.089 -1.112) 1.679 4.323 ( -1.888 -3.271 2.786) 4.693 4.527 ( -3.813 -6.605 -2.177) 7.931 5.366 ( 11.647 20.173 1.859) 23.368 5.488 ( 8.793 15.230 -0.986) 17.613 9.827 ( -4.138 -7.168 0.027) 8.277 9.833 ( -3.812 -6.602 -0.120) 7.624 10.505 ( 2.985 5.171 0.806) 6.025 10.584 ( 1.802 3.122 -1.025) 3.748 ======================= Grid point 259 (45/72) ======================= q-point: ( 0.29 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 4.718 5.976 2.081) 7.893 2.773 ( 11.284 12.464 -2.937) 17.068 3.025 ( -0.413 0.668 0.845) 1.153 3.074 ( 2.416 12.316 1.071) 12.597 3.197 ( -0.597 2.347 2.155) 3.242 3.387 ( 2.294 9.675 -0.635) 9.964 3.729 ( -3.212 0.088 -1.580) 3.581 3.827 ( -3.139 -2.288 1.221) 4.072 3.835 ( 0.665 5.362 -1.917) 5.733 3.948 ( -1.213 -8.003 -1.298) 8.198 4.251 ( -3.541 -1.460 3.141) 4.954 4.444 ( 0.858 -3.971 -1.762) 4.428 5.715 ( 9.433 9.911 0.835) 13.708 5.771 ( 10.466 6.551 -0.470) 12.356 9.669 ( -3.248 -9.066 0.101) 9.631 9.682 ( -2.894 -9.591 -0.207) 10.020 10.616 ( 1.549 7.484 0.524) 7.661 10.665 ( 0.976 6.523 -0.610) 6.623 ======================= Grid point 260 (46/72) ======================= q-point: ( 0.36 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( 2.367 4.167 4.125) 6.323 2.988 ( 0.344 -3.825 1.941) 4.303 3.071 ( 8.030 8.147 -6.055) 12.943 3.179 ( -2.229 7.871 -0.304) 8.187 3.202 ( -2.277 3.056 1.475) 4.086 3.473 ( -2.784 7.178 -3.685) 8.536 3.618 ( -6.529 -0.338 2.154) 6.884 3.772 ( -0.233 -1.864 2.376) 3.028 3.878 ( 2.356 -5.700 0.062) 6.169 3.884 ( -3.573 7.397 -3.699) 9.009 4.191 ( -2.540 1.109 4.308) 5.123 4.443 ( 2.662 -4.015 -2.404) 5.384 5.890 ( 4.111 1.371 0.940) 4.434 5.961 ( 6.468 -0.866 -0.719) 6.565 9.558 ( 1.109 -7.815 0.083) 7.893 9.569 ( 1.187 -8.400 -0.154) 8.485 10.692 ( -1.734 7.047 0.415) 7.269 10.728 ( -1.909 6.744 -0.423) 7.022 ======================= Grid point 273 (47/72) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 3.412 5.910 3.300) 7.580 2.947 ( -0.897 -1.554 2.230) 2.862 3.050 ( 4.945 8.565 -4.716) 10.956 3.213 ( 0.675 1.170 3.003) 3.293 3.276 ( 3.013 5.219 -3.923) 7.190 3.529 ( 2.096 3.631 -4.514) 6.161 3.708 ( -0.871 -1.508 2.010) 2.659 3.733 ( -5.123 -8.874 1.673) 10.383 3.813 ( 0.036 0.062 3.317) 3.318 3.978 ( 3.291 5.701 -1.823) 6.830 4.238 ( -0.037 -0.064 1.286) 1.288 4.380 ( -1.397 -2.420 -1.745) 3.294 5.872 ( 2.207 3.822 0.154) 4.416 5.874 ( 2.881 4.989 0.088) 5.762 9.509 ( -3.429 -5.940 0.016) 6.859 9.513 ( -3.609 -6.252 -0.077) 7.219 10.744 ( 2.674 4.632 0.425) 5.365 10.780 ( 2.467 4.273 -0.413) 4.951 ======================= Grid point 274 (48/72) ======================= q-point: ( 0.36 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -2.285 3.957 4.064) 6.115 2.884 ( 2.928 -5.072 3.438) 6.791 3.210 ( -2.658 4.602 -7.730) 9.381 3.222 ( -0.291 0.504 2.635) 2.699 3.295 ( -1.209 2.095 -8.185) 8.535 3.551 ( -0.949 1.642 -5.966) 6.260 3.623 ( -0.184 0.320 5.377) 5.389 3.697 ( 2.398 -4.153 4.506) 6.581 3.825 ( -0.324 0.561 5.468) 5.506 4.039 ( -2.829 4.899 -1.956) 5.986 4.242 ( -2.042 3.536 0.271) 4.092 4.351 ( 2.666 -4.617 -2.003) 5.695 5.906 ( -0.386 0.669 0.402) 0.871 5.931 ( 0.905 -1.567 -0.171) 1.817 9.446 ( 1.683 -2.916 0.009) 3.367 9.448 ( 1.825 -3.160 -0.039) 3.649 10.793 ( -1.506 2.609 0.400) 3.039 10.826 ( -1.463 2.534 -0.356) 2.947 ======================= Grid point 422 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 0.000 21.592) 21.592 0.914 ( -0.000 0.000 21.592) 21.592 1.312 ( 0.000 -0.000 -18.311) 18.311 1.312 ( 0.000 0.000 -18.311) 18.311 1.535 ( -0.000 0.000 34.808) 34.808 2.150 ( 0.000 -0.000 -26.685) 26.685 2.921 ( 0.000 -0.000 7.194) 7.194 2.921 ( -0.000 0.000 7.194) 7.194 3.049 ( 0.000 0.000 -5.474) 5.474 3.049 ( -0.000 0.000 -5.474) 5.474 4.444 ( 0.000 0.000 4.158) 4.158 4.557 ( 0.000 -0.000 -7.427) 7.427 5.679 ( 0.000 -0.000 13.002) 13.002 5.898 ( 0.000 -0.000 -8.947) 8.947 9.784 ( 0.000 -0.000 0.209) 0.209 9.784 ( 0.000 -0.000 0.209) 0.209 9.788 ( 0.000 0.000 -0.200) 0.200 9.788 ( -0.000 0.000 -0.200) 0.200 ======================= Grid point 423 (50/72) ======================= q-point: ( 0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 13.575 7.838 17.712) 23.652 1.304 ( 14.984 8.651 21.346) 27.477 1.437 ( 9.862 5.694 -16.483) 20.034 1.677 ( 21.106 12.185 -17.144) 29.797 1.737 ( 25.228 14.566 23.978) 37.730 2.214 ( 9.644 5.568 -21.947) 24.610 2.932 ( 0.915 0.528 7.123) 7.201 3.047 ( 9.473 5.469 7.698) 13.375 3.058 ( 0.783 0.452 -5.408) 5.483 3.196 ( 9.861 5.693 -7.185) 13.464 4.430 ( -1.122 -0.648 3.510) 3.742 4.519 ( -3.031 -1.750 -5.541) 6.554 5.235 ( -29.153 -16.832 8.778) 34.789 5.295 ( -22.130 -12.777 1.993) 25.632 9.791 ( 0.638 0.368 0.292) 0.793 9.797 ( 0.747 0.431 -0.293) 0.911 10.110 ( 18.491 10.676 6.809) 22.411 10.299 ( 21.168 12.221 -12.712) 27.550 ======================= Grid point 424 (51/72) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 17.521 10.116 12.319) 23.687 1.494 ( 6.994 4.038 22.059) 23.491 1.730 ( 14.123 8.154 -13.038) 20.879 1.911 ( 2.846 1.643 -19.649) 19.921 2.583 ( 38.095 21.994 9.328) 44.967 2.782 ( 31.780 18.348 -9.695) 37.956 2.962 ( 1.597 0.922 6.839) 7.083 3.083 ( 1.230 0.710 -5.151) 5.343 3.306 ( 11.642 6.721 7.462) 15.375 3.450 ( 11.846 6.839 -6.597) 15.186 4.402 ( -0.687 -0.397 2.074) 2.220 4.445 ( -1.755 -1.013 -2.137) 2.945 4.808 ( -9.969 -5.756 6.999) 13.472 4.918 ( -9.573 -5.527 -3.810) 11.693 9.815 ( 1.462 0.844 0.377) 1.729 9.823 ( 1.503 0.868 -0.396) 1.780 10.431 ( 8.220 4.746 6.716) 11.627 10.580 ( 5.061 2.922 -7.954) 9.870 ======================= Grid point 425 (52/72) ======================= q-point: ( 0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 12.101 6.986 13.866) 19.685 1.878 ( 16.310 9.417 8.617) 20.711 1.993 ( 5.359 3.094 -13.554) 14.899 2.066 ( 13.803 7.969 -9.933) 18.780 3.003 ( 1.774 1.024 6.179) 6.510 3.111 ( 1.065 0.615 -4.588) 4.750 3.305 ( 19.833 11.451 4.104) 23.266 3.402 ( 16.545 9.552 -5.382) 19.848 3.593 ( 13.875 8.011 9.412) 18.581 3.780 ( 14.962 8.638 -9.149) 19.550 4.463 ( 8.349 4.820 4.350) 10.577 4.540 ( 11.405 6.585 -3.348) 13.588 4.660 ( -3.425 -1.977 6.677) 7.760 4.779 ( -3.159 -1.824 -4.937) 6.138 9.860 ( 2.325 1.342 0.370) 2.710 9.868 ( 2.288 1.321 -0.399) 2.672 10.520 ( 0.082 0.047 4.306) 4.307 10.611 ( -1.661 -0.959 -4.548) 4.936 ======================= Grid point 426 (53/72) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 15.920 9.191 6.142) 19.381 2.176 ( 9.995 5.770 -6.137) 13.071 2.228 ( 13.202 7.622 6.098) 16.419 2.364 ( 11.287 6.517 -7.390) 14.983 3.040 ( 1.249 0.721 5.046) 5.248 3.127 ( 0.211 0.122 -3.673) 3.681 3.555 ( 4.025 2.324 4.682) 6.597 3.627 ( 5.891 3.401 -2.711) 7.322 3.878 ( 8.828 5.097 3.339) 10.727 3.983 ( 2.483 1.434 -6.766) 7.349 4.540 ( -3.490 -2.015 5.682) 6.966 4.651 ( -3.780 -2.182 -5.177) 6.771 4.940 ( 25.462 14.701 6.084) 30.024 5.045 ( 23.835 13.761 -4.213) 27.843 9.922 ( 2.871 1.657 0.335) 3.332 9.929 ( 2.856 1.649 -0.348) 3.316 10.465 ( -4.194 -2.421 2.928) 5.659 10.527 ( -5.035 -2.907 -3.135) 6.605 ======================= Grid point 427 (54/72) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 13.551 7.823 2.147) 15.793 2.463 ( 15.567 8.987 -1.451) 18.033 2.497 ( 9.656 5.575 4.244) 11.931 2.593 ( 8.102 4.678 -5.235) 10.721 3.058 ( 0.174 0.101 3.552) 3.558 3.118 ( -0.998 -0.576 -2.521) 2.772 3.587 ( -0.480 -0.277 5.187) 5.216 3.698 ( -0.002 -0.001 -5.761) 5.761 3.984 ( -1.084 -0.626 1.660) 2.079 4.027 ( 3.555 2.052 -2.186) 4.650 4.452 ( -3.727 -2.152 5.259) 6.795 4.553 ( -3.579 -2.066 -4.630) 6.206 5.528 ( 22.220 12.829 3.620) 25.912 5.596 ( 21.192 12.235 -3.020) 24.656 9.989 ( 2.691 1.554 0.394) 3.132 9.997 ( 2.769 1.599 -0.369) 3.219 10.349 ( -5.185 -2.993 2.063) 6.332 10.393 ( -5.892 -3.402 -2.312) 7.186 ======================= Grid point 428 (55/72) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 5.837 3.370 2.780) 7.291 2.701 ( 9.838 5.680 7.495) 13.609 2.743 ( 4.568 2.637 -3.366) 6.257 2.842 ( 14.830 8.562 -6.172) 18.203 3.050 ( -0.705 -0.407 2.072) 2.226 3.085 ( -1.608 -0.928 -1.444) 2.352 3.545 ( -2.763 -1.595 2.529) 4.071 3.627 ( -5.669 -3.273 -5.698) 8.679 3.946 ( -1.573 -0.908 5.712) 5.994 4.060 ( -0.304 -0.175 -5.189) 5.201 4.381 ( -1.866 -1.077 7.147) 7.465 4.505 ( -0.676 -0.390 -5.222) 5.280 5.936 ( 11.953 6.901 3.043) 14.134 5.996 ( 12.120 6.997 -2.816) 14.276 10.042 ( 1.652 0.954 0.514) 1.975 10.052 ( 1.728 0.998 -0.449) 2.046 10.243 ( -3.339 -1.928 1.198) 4.037 10.270 ( -4.114 -2.375 -1.448) 4.966 ======================= Grid point 429 (56/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( 0.000 0.000 1.960) 1.960 2.799 ( 0.000 0.000 -2.279) 2.279 2.833 ( -0.000 -0.000 11.253) 11.253 3.038 ( 0.000 0.000 1.345) 1.345 3.061 ( -0.000 -0.000 -0.979) 0.979 3.061 ( -0.001 -0.000 -11.034) 11.034 3.501 ( 0.005 0.003 -0.501) 0.501 3.513 ( -0.003 -0.002 -1.849) 1.849 3.926 ( 0.001 0.001 6.145) 6.145 4.050 ( 0.000 0.000 -5.733) 5.733 4.362 ( 0.000 0.000 8.168) 8.168 4.501 ( -0.000 -0.000 -5.774) 5.774 6.078 ( -0.000 -0.000 3.185) 3.185 6.142 ( -0.000 -0.000 -3.048) 3.048 10.062 ( 0.000 0.000 0.570) 0.570 10.073 ( 0.000 0.000 -0.489) 0.489 10.204 ( -0.000 -0.000 0.580) 0.580 10.218 ( 0.000 0.000 -0.821) 0.821 ======================= Grid point 438 (57/72) ======================= q-point: ( 0.07 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 10.924 18.921 13.341) 25.599 1.445 ( 3.617 6.264 22.692) 23.817 1.675 ( 8.884 15.388 -13.227) 22.151 1.883 ( 2.763 4.786 -19.884) 20.638 2.325 ( 21.818 37.789 11.263) 45.066 2.564 ( 16.512 28.599 -11.444) 34.950 2.961 ( 1.286 2.227 6.912) 7.375 3.078 ( 1.235 2.139 -4.523) 5.153 3.236 ( 6.624 11.473 6.478) 14.747 3.372 ( 6.148 10.648 -6.576) 13.943 4.408 ( -0.746 -1.292 2.343) 2.778 4.459 ( -1.905 -3.300 -2.795) 4.726 4.880 ( -7.777 -13.470 7.611) 17.316 4.987 ( -7.414 -12.842 -2.998) 15.128 9.812 ( 0.862 1.492 0.067) 1.724 9.813 ( 0.790 1.368 -0.079) 1.581 10.369 ( 6.346 10.991 7.322) 14.652 10.538 ( 4.549 7.879 -9.362) 13.055 ======================= Grid point 439 (58/72) ======================= q-point: ( 0.14 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 7.905 8.371 16.477) 20.102 1.790 ( 11.288 18.077 8.109) 22.803 1.956 ( 3.213 5.170 -14.267) 15.512 2.012 ( 9.108 16.435 -10.906) 21.726 2.970 ( 6.593 5.379 5.359) 10.056 3.056 ( 7.253 5.068 -2.272) 9.135 3.125 ( 16.591 19.996 5.103) 26.479 3.249 ( 14.085 18.341 -6.658) 24.064 3.488 ( 9.077 11.065 7.214) 16.027 3.635 ( 11.749 11.448 -7.059) 17.859 4.407 ( 2.287 1.771 2.601) 3.890 4.455 ( 4.195 3.469 -2.126) 5.844 4.693 ( -4.020 -5.006 6.592) 9.202 4.810 ( -3.710 -4.588 -4.827) 7.624 9.849 ( 1.266 2.311 0.207) 2.644 9.854 ( 1.548 2.107 -0.239) 2.625 10.507 ( 1.990 1.933 5.024) 5.739 10.613 ( 0.274 -0.123 -5.404) 5.412 ======================= Grid point 440 (59/72) ======================= q-point: ( 0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 12.576 10.608 8.679) 18.601 2.066 ( 7.967 6.058 -7.418) 12.458 2.188 ( 8.124 17.791 5.136) 20.221 2.329 ( 7.187 16.232 -7.991) 19.467 3.043 ( 1.049 3.053 5.245) 6.158 3.126 ( 1.283 1.378 -3.013) 3.553 3.507 ( 6.992 7.825 2.760) 10.851 3.560 ( 6.616 5.993 -2.195) 9.193 3.781 ( 9.425 8.869 5.814) 14.188 3.933 ( 6.623 5.265 -8.917) 12.293 4.557 ( 0.320 -0.927 5.411) 5.500 4.662 ( 2.621 0.991 -4.268) 5.106 4.694 ( 14.763 9.955 6.364) 18.909 4.809 ( 14.567 9.957 -4.386) 18.182 9.900 ( 1.729 2.145 0.277) 2.769 9.906 ( 1.802 2.059 -0.312) 2.754 10.500 ( -2.065 -1.858 3.311) 4.321 10.569 ( -2.932 -2.850 -3.494) 5.378 ======================= Grid point 441 (60/72) ======================= q-point: ( 0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 14.762 10.271 2.400) 18.143 2.301 ( 11.352 7.014 -2.348) 13.550 2.486 ( 5.610 16.027 4.587) 17.589 2.588 ( 4.512 14.211 -5.568) 15.916 3.082 ( -0.481 3.411 4.141) 5.386 3.148 ( -0.849 2.088 -2.480) 3.351 3.602 ( 0.067 2.401 4.475) 5.078 3.686 ( 2.588 2.195 -3.795) 5.091 3.965 ( 4.693 2.785 0.345) 5.468 3.990 ( 0.236 -0.577 -2.384) 2.464 4.480 ( -2.951 -3.831 5.231) 7.124 4.582 ( -3.419 -4.435 -4.774) 7.359 5.247 ( 24.332 14.679 4.390) 28.754 5.327 ( 22.918 13.280 -3.404) 26.706 9.942 ( 1.860 -0.888 0.341) 2.089 9.949 ( 1.997 -0.841 -0.349) 2.195 10.426 ( -4.142 -0.242 2.277) 4.733 10.475 ( -4.727 -1.091 -2.496) 5.456 ======================= Grid point 442 (61/72) ======================= q-point: ( 0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 10.955 6.030 3.867) 13.089 2.632 ( 14.099 7.829 -3.633) 16.531 2.713 ( 3.403 13.355 3.343) 14.181 2.781 ( 2.823 12.075 -3.317) 12.837 3.093 ( -2.098 3.440 2.890) 4.959 3.140 ( -2.794 2.955 -1.818) 4.455 3.591 ( -2.879 0.794 3.571) 4.655 3.686 ( -3.302 -0.991 -5.950) 6.876 3.947 ( -1.137 -3.000 4.327) 5.386 4.036 ( 1.588 -1.560 -4.094) 4.660 4.395 ( -2.112 -3.176 5.921) 7.043 4.502 ( -0.819 -2.787 -4.644) 5.478 5.748 ( 17.662 8.466 2.897) 19.799 5.803 ( 17.644 7.876 -2.556) 19.491 9.939 ( 2.472 -6.986 0.546) 7.431 9.950 ( 2.566 -6.851 -0.546) 7.336 10.373 ( -4.848 5.762 1.353) 7.650 10.402 ( -5.395 4.938 -1.549) 7.476 ======================= Grid point 443 (62/72) ======================= q-point: ( 0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( 4.677 3.425 5.981) 8.329 2.833 ( 1.338 6.355 -1.536) 6.673 2.857 ( -0.494 7.637 3.695) 8.498 2.994 ( 7.524 5.532 -7.194) 11.789 3.088 ( -1.976 4.136 1.579) 4.848 3.120 ( -3.435 4.582 -1.411) 5.897 3.530 ( -3.534 0.178 0.516) 3.576 3.570 ( -6.144 -1.287 -3.519) 7.196 3.907 ( 0.320 -2.727 5.640) 6.273 4.022 ( 0.921 -3.397 -5.365) 6.416 4.354 ( 0.019 -1.594 7.751) 7.913 4.485 ( 0.814 -1.562 -5.509) 5.783 6.019 ( 7.149 1.242 2.927) 7.824 6.078 ( 7.590 0.958 -2.774) 8.138 9.908 ( 4.595 -10.118 0.502) 11.124 9.918 ( 4.531 -10.276 -0.537) 11.243 10.364 ( -5.505 9.619 0.732) 11.107 10.380 ( -5.799 9.370 -0.847) 11.052 ======================= Grid point 453 (63/72) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 7.662 13.271 9.615) 18.090 2.027 ( 4.434 7.681 -8.716) 12.434 2.225 ( 10.583 18.331 5.384) 21.841 2.365 ( 9.623 16.668 -8.099) 20.881 3.052 ( 2.251 3.899 4.702) 6.510 3.115 ( 1.553 2.689 -1.454) 3.429 3.482 ( 6.909 11.966 2.019) 13.964 3.530 ( 4.895 8.478 -2.414) 10.082 3.744 ( 6.857 11.877 5.666) 14.838 3.890 ( 5.991 10.378 -8.542) 14.716 4.528 ( 4.266 7.388 5.050) 9.914 4.624 ( 5.317 9.210 -4.639) 11.602 4.625 ( 1.852 3.207 7.496) 8.361 4.749 ( 1.631 2.826 -4.754) 5.766 9.898 ( 1.244 2.155 0.183) 2.495 9.902 ( 1.298 2.248 -0.231) 2.606 10.506 ( -0.891 -1.544 3.443) 3.877 10.579 ( -1.648 -2.854 -3.616) 4.892 ======================= Grid point 454 (64/72) ======================= q-point: ( 0.21 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 10.959 13.111 3.429) 17.429 2.213 ( 7.409 8.392 -3.831) 11.832 2.569 ( 6.699 18.050 4.461) 19.763 2.667 ( 5.620 15.707 -5.470) 17.556 3.127 ( 0.831 5.102 3.594) 6.296 3.170 ( 1.385 2.691 -0.591) 3.083 3.630 ( 1.026 4.622 1.275) 4.903 3.658 ( 3.718 3.634 -1.476) 5.405 3.924 ( 3.977 4.988 1.759) 6.617 3.985 ( 0.150 0.097 -4.166) 4.170 4.484 ( -2.658 -4.616 5.265) 7.490 4.588 ( -3.210 -5.544 -4.900) 8.065 5.023 ( 18.616 18.979 5.033) 27.057 5.111 ( 17.167 17.011 -3.636) 24.439 9.917 ( -0.228 -1.339 0.180) 1.370 9.921 ( -0.169 -1.526 -0.220) 1.552 10.473 ( -1.154 0.247 2.330) 2.612 10.523 ( -1.746 -0.765 -2.512) 3.153 ======================= Grid point 455 (65/72) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 9.317 8.082 1.537) 12.429 2.480 ( 12.685 10.470 -1.933) 16.561 2.823 ( 2.602 15.673 2.995) 16.167 2.880 ( 1.970 12.707 -2.742) 13.148 3.176 ( -1.456 5.387 2.958) 6.316 3.216 ( -0.543 4.822 -0.980) 4.950 3.660 ( -1.998 3.437 2.008) 4.454 3.717 ( 0.028 1.192 -3.696) 3.883 3.941 ( -2.171 -3.297 2.064) 4.455 3.991 ( 1.208 -1.370 -2.671) 3.236 4.394 ( -2.197 -4.149 4.647) 6.606 4.482 ( -1.594 -4.912 -3.986) 6.524 5.522 ( 18.183 12.083 2.672) 21.994 5.572 ( 17.647 10.631 -2.204) 20.719 9.853 ( -1.307 -7.544 0.368) 7.666 9.861 ( -1.000 -7.575 -0.411) 7.652 10.487 ( -1.070 5.906 1.405) 6.165 10.517 ( -1.533 5.107 -1.557) 5.555 ======================= Grid point 456 (66/72) ======================= q-point: ( 0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( 8.236 5.632 5.570) 11.428 2.790 ( 10.701 7.427 -5.749) 14.238 2.975 ( -1.252 10.381 1.581) 10.575 2.998 ( 0.457 7.569 -0.664) 7.611 3.190 ( -2.877 5.463 3.210) 6.959 3.247 ( -3.057 7.488 -2.372) 8.429 3.625 ( -5.340 2.176 1.190) 5.888 3.679 ( -5.432 1.707 -4.145) 7.043 3.873 ( -0.618 -3.621 4.332) 5.680 3.961 ( 0.524 -5.184 -4.206) 6.696 4.334 ( -0.480 -2.691 6.307) 6.874 4.443 ( 1.177 -2.998 -4.642) 5.650 5.872 ( 11.542 3.826 2.199) 12.357 5.915 ( 12.248 3.141 -2.007) 12.802 9.752 ( 0.992 -10.105 0.424) 10.163 9.761 ( 1.005 -10.356 -0.482) 10.416 10.535 ( -2.694 8.919 0.851) 9.355 10.553 ( -2.957 8.579 -0.924) 9.121 ======================= Grid point 457 (67/72) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( -0.329 0.571 8.016) 8.043 2.935 ( -1.684 2.918 -4.633) 5.729 3.005 ( -3.679 6.373 0.852) 7.408 3.049 ( 0.091 -0.158 -4.545) 4.549 3.196 ( -3.294 5.706 3.421) 7.423 3.258 ( -4.487 7.771 -2.765) 9.390 3.560 ( -2.270 3.928 2.228) 5.055 3.627 ( -3.751 6.498 -4.324) 8.660 3.851 ( 1.293 -2.241 4.272) 4.995 3.938 ( 2.451 -4.246 -3.989) 6.320 4.317 ( 1.080 -1.870 7.151) 7.470 4.441 ( 1.607 -2.783 -5.252) 6.157 5.995 ( 1.866 -3.233 2.390) 4.432 6.042 ( 2.311 -4.002 -2.265) 5.146 9.706 ( 5.169 -8.953 0.304) 10.342 9.713 ( 5.263 -9.117 -0.360) 10.533 10.559 ( -5.070 8.782 0.663) 10.162 10.573 ( -5.056 8.757 -0.704) 10.137 ======================= Grid point 469 (68/72) ======================= q-point: ( 0.21 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( 5.696 9.865 0.454) 11.400 2.418 ( 7.948 13.766 -1.013) 15.928 2.889 ( 7.410 12.834 2.379) 15.009 2.932 ( 5.592 9.686 -2.020) 11.365 3.224 ( 1.507 2.611 2.163) 3.710 3.244 ( 3.332 5.771 0.366) 6.674 3.710 ( 1.071 1.855 -0.922) 2.332 3.712 ( 1.919 3.325 -1.007) 3.969 3.949 ( -1.919 -3.324 0.849) 3.930 3.974 ( -0.298 -0.516 -1.495) 1.610 4.392 ( -2.329 -4.034 3.921) 6.088 4.469 ( -3.103 -5.375 -3.602) 7.176 5.412 ( 10.537 18.251 2.555) 21.228 5.459 ( 9.460 16.385 -2.024) 19.028 9.828 ( -4.049 -7.013 0.093) 8.098 9.831 ( -3.924 -6.796 -0.151) 7.849 10.527 ( 2.655 4.599 1.409) 5.494 10.557 ( 2.203 3.816 -1.544) 4.669 ======================= Grid point 470 (69/72) ======================= q-point: ( 0.29 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( 6.820 7.836 3.982) 11.125 2.694 ( 9.141 10.234 -4.675) 14.496 3.054 ( 0.370 4.119 1.816) 4.517 3.081 ( 1.618 8.885 -0.587) 9.050 3.263 ( -0.234 2.979 4.257) 5.201 3.346 ( 0.528 6.181 -3.526) 7.135 3.726 ( -1.863 2.547 1.323) 3.421 3.772 ( -0.724 4.583 -3.027) 5.540 3.870 ( -2.251 -2.638 2.095) 4.052 3.913 ( -1.598 -5.456 -2.125) 6.070 4.324 ( -1.548 -2.708 3.864) 4.966 4.395 ( -0.059 -3.546 -3.162) 4.752 5.736 ( 9.679 8.767 1.167) 13.112 5.757 ( 10.068 7.485 -0.942) 12.580 9.672 ( -3.131 -9.220 0.219) 9.739 9.677 ( -2.996 -9.422 -0.284) 9.890 10.630 ( 1.397 7.246 0.888) 7.432 10.649 ( 1.178 6.880 -0.941) 7.043 ======================= Grid point 471 (70/72) ======================= q-point: ( 0.36 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( 4.497 4.732 6.952) 9.537 2.930 ( 6.772 6.123 -7.760) 11.982 3.044 ( -1.896 -1.078 3.636) 4.240 3.122 ( -3.515 3.027 -3.927) 6.078 3.280 ( -1.030 2.577 4.985) 5.705 3.383 ( -1.887 4.156 -5.162) 6.891 3.680 ( -5.142 3.508 3.971) 7.383 3.764 ( -2.566 2.348 -3.870) 5.204 3.852 ( -2.135 4.393 1.267) 5.046 3.875 ( 0.924 -1.364 -0.657) 1.773 4.285 ( 0.015 -2.060 4.905) 5.320 4.377 ( 1.695 -3.581 -4.162) 5.746 5.914 ( 4.816 0.667 1.399) 5.059 5.941 ( 5.715 -0.187 -1.264) 5.856 9.561 ( 1.135 -7.974 0.172) 8.056 9.565 ( 1.165 -8.198 -0.216) 8.284 10.703 ( -1.788 6.989 0.675) 7.245 10.717 ( -1.854 6.873 -0.680) 7.152 ======================= Grid point 484 (71/72) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( 4.184 7.248 5.960) 10.274 2.892 ( 5.099 8.833 -6.776) 12.245 3.061 ( -1.546 -2.677 5.089) 5.955 3.175 ( 0.184 0.318 -5.810) 5.822 3.298 ( 0.339 0.587 5.291) 5.334 3.415 ( 0.531 0.920 -6.275) 6.364 3.763 ( -0.112 -0.193 2.011) 2.023 3.766 ( -2.025 -3.508 1.261) 4.242 3.867 ( 1.845 3.196 2.637) 4.536 3.927 ( 3.004 5.204 -3.136) 6.778 4.278 ( -1.063 -1.841 2.617) 3.372 4.334 ( -1.460 -2.529 -2.811) 4.053 5.875 ( 2.404 4.164 0.125) 4.810 5.876 ( 2.662 4.610 0.024) 5.324 9.510 ( -3.471 -6.012 0.056) 6.942 9.512 ( -3.540 -6.131 -0.094) 7.080 10.755 ( 2.627 4.550 0.681) 5.297 10.769 ( 2.548 4.413 -0.674) 5.140 ======================= Grid point 485 (72/72) ======================= q-point: ( 0.36 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.866 ( -1.988 3.445 7.125) 8.160 2.972 ( 1.713 -2.971 3.451) 4.865 3.048 ( -1.812 3.138 -6.060) 7.061 3.134 ( 0.538 -0.931 -7.798) 7.872 3.301 ( -0.101 0.174 5.130) 5.134 3.419 ( -0.095 0.163 -6.555) 6.558 3.726 ( -0.863 1.495 3.943) 4.304 3.759 ( 0.625 -1.083 0.940) 1.565 3.919 ( -1.779 3.080 4.021) 5.368 3.988 ( -2.950 5.109 -3.060) 6.646 4.258 ( 0.155 -0.268 1.518) 1.550 4.302 ( 1.899 -3.290 -2.709) 4.666 5.916 ( 0.007 -0.012 0.529) 0.529 5.926 ( 0.498 -0.863 -0.388) 1.069 9.446 ( 1.720 -2.979 0.030) 3.440 9.447 ( 1.774 -3.073 -0.049) 3.549 10.803 ( -1.500 2.597 0.625) 3.064 10.816 ( -1.483 2.569 -0.598) 3.026 =================== 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 3/17640 10.0 473.656 473.656 319.704 -0.000 -0.000 0.000 3/17640 20.0 189.584 189.584 129.237 0.000 -0.000 0.000 3/17640 30.0 81.535 81.535 42.128 -0.000 -0.000 0.000 3/17640 40.0 52.794 52.794 22.995 -0.000 -0.000 0.000 3/17640 50.0 40.809 40.809 16.031 -0.000 0.000 0.000 3/17640 60.0 34.012 34.012 12.532 0.000 0.000 0.000 3/17640 70.0 29.484 29.484 10.419 0.000 0.000 0.000 3/17640 80.0 26.183 26.183 8.991 0.000 0.000 0.000 3/17640 90.0 23.642 23.642 7.952 0.000 0.000 0.000 3/17640 100.0 21.610 21.610 7.157 0.000 0.000 0.000 3/17640 110.0 19.939 19.939 6.526 0.000 0.000 0.000 3/17640 120.0 18.536 18.536 6.009 0.000 0.000 0.000 3/17640 130.0 17.336 17.336 5.578 0.000 0.000 0.000 3/17640 140.0 16.295 16.295 5.211 0.000 0.000 0.000 3/17640 150.0 15.382 15.382 4.893 0.000 0.000 0.000 3/17640 160.0 14.571 14.571 4.616 0.000 0.000 0.000 3/17640 170.0 13.847 13.847 4.370 0.000 0.000 0.000 3/17640 180.0 13.194 13.194 4.152 0.000 0.000 0.000 3/17640 190.0 12.602 12.602 3.955 0.000 0.000 0.000 3/17640 200.0 12.063 12.063 3.777 0.000 -0.000 0.000 3/17640 210.0 11.568 11.568 3.616 0.000 -0.000 0.000 3/17640 220.0 11.114 11.114 3.468 0.000 -0.000 0.000 3/17640 230.0 10.694 10.694 3.332 0.000 -0.000 0.000 3/17640 240.0 10.305 10.305 3.207 0.000 -0.000 0.000 3/17640 250.0 9.944 9.944 3.091 0.000 -0.000 0.000 3/17640 260.0 9.607 9.607 2.984 0.000 -0.000 0.000 3/17640 270.0 9.292 9.292 2.884 0.000 -0.000 0.000 3/17640 280.0 8.998 8.998 2.790 0.000 -0.000 0.000 3/17640 290.0 8.721 8.721 2.703 0.000 -0.000 0.000 3/17640 300.0 8.461 8.461 2.621 0.000 -0.000 0.000 3/17640 310.0 8.216 8.216 2.544 0.000 -0.000 0.000 3/17640 320.0 7.984 7.984 2.471 0.000 -0.000 0.000 3/17640 330.0 7.766 7.766 2.403 0.000 -0.000 0.000 3/17640 340.0 7.559 7.559 2.338 0.000 -0.000 0.000 3/17640 350.0 7.362 7.362 2.276 0.000 -0.000 0.000 3/17640 360.0 7.176 7.176 2.218 0.000 -0.000 0.000 3/17640 370.0 6.998 6.998 2.163 0.000 -0.000 0.000 3/17640 380.0 6.830 6.830 2.110 0.000 -0.000 0.000 3/17640 390.0 6.669 6.669 2.060 0.000 -0.000 0.000 3/17640 400.0 6.515 6.515 2.013 0.000 -0.000 0.000 3/17640 410.0 6.369 6.369 1.967 0.000 -0.000 0.000 3/17640 420.0 6.228 6.228 1.924 0.000 -0.000 0.000 3/17640 430.0 6.094 6.094 1.882 0.000 -0.000 0.000 3/17640 440.0 5.966 5.966 1.842 0.000 -0.000 0.000 3/17640 450.0 5.842 5.842 1.804 0.000 -0.000 0.000 3/17640 460.0 5.724 5.724 1.767 0.000 -0.000 0.000 3/17640 470.0 5.610 5.610 1.732 0.000 -0.000 0.000 3/17640 480.0 5.501 5.501 1.699 0.000 -0.000 0.000 3/17640 490.0 5.396 5.396 1.666 0.000 -0.000 0.000 3/17640 500.0 5.295 5.295 1.635 0.000 -0.000 0.000 3/17640 510.0 5.197 5.197 1.605 0.000 -0.000 0.000 3/17640 520.0 5.103 5.103 1.576 0.000 -0.000 0.000 3/17640 530.0 5.013 5.013 1.548 0.000 -0.000 0.000 3/17640 540.0 4.925 4.925 1.521 0.000 -0.000 0.000 3/17640 550.0 4.841 4.841 1.495 0.000 -0.000 0.000 3/17640 560.0 4.759 4.759 1.470 0.000 -0.000 0.000 3/17640 570.0 4.680 4.680 1.445 0.000 -0.000 0.000 3/17640 580.0 4.604 4.604 1.422 0.000 -0.000 0.000 3/17640 590.0 4.530 4.530 1.399 0.000 -0.000 0.000 3/17640 600.0 4.458 4.458 1.377 0.000 -0.000 0.000 3/17640 610.0 4.389 4.389 1.355 0.000 -0.000 0.000 3/17640 620.0 4.322 4.322 1.335 0.000 -0.000 0.000 3/17640 630.0 4.256 4.256 1.315 0.000 -0.000 0.000 3/17640 640.0 4.193 4.193 1.295 0.000 -0.000 0.000 3/17640 650.0 4.132 4.132 1.276 0.000 -0.000 0.000 3/17640 660.0 4.072 4.072 1.258 0.000 -0.000 0.000 3/17640 670.0 4.014 4.014 1.240 0.000 -0.000 0.000 3/17640 680.0 3.958 3.958 1.223 0.000 -0.000 0.000 3/17640 690.0 3.903 3.903 1.206 0.000 -0.000 0.000 3/17640 700.0 3.849 3.849 1.189 0.000 -0.000 0.000 3/17640 710.0 3.798 3.798 1.173 0.000 -0.000 0.000 3/17640 720.0 3.747 3.747 1.158 0.000 -0.000 0.000 3/17640 730.0 3.698 3.698 1.143 0.000 -0.000 0.000 3/17640 740.0 3.650 3.650 1.128 0.000 -0.000 0.000 3/17640 750.0 3.603 3.603 1.113 0.000 -0.000 0.000 3/17640 760.0 3.558 3.558 1.099 0.000 -0.000 0.000 3/17640 770.0 3.513 3.513 1.086 0.000 -0.000 0.000 3/17640 780.0 3.470 3.470 1.072 0.000 -0.000 0.000 3/17640 790.0 3.428 3.428 1.059 0.000 -0.000 0.000 3/17640 800.0 3.387 3.387 1.047 0.000 -0.000 0.000 3/17640 810.0 3.346 3.346 1.034 0.000 -0.000 0.000 3/17640 820.0 3.307 3.307 1.022 0.000 -0.000 0.000 3/17640 830.0 3.269 3.269 1.010 0.000 -0.000 0.000 3/17640 840.0 3.231 3.231 0.999 0.000 -0.000 0.000 3/17640 850.0 3.194 3.194 0.988 0.000 -0.000 0.000 3/17640 860.0 3.159 3.159 0.977 0.000 -0.000 0.000 3/17640 870.0 3.124 3.124 0.966 0.000 -0.000 0.000 3/17640 880.0 3.089 3.089 0.955 0.000 -0.000 0.000 3/17640 890.0 3.056 3.056 0.945 0.000 -0.000 0.000 3/17640 900.0 3.023 3.023 0.935 0.000 -0.000 0.000 3/17640 910.0 2.991 2.991 0.925 0.000 -0.000 0.000 3/17640 920.0 2.959 2.959 0.915 0.000 -0.000 0.000 3/17640 930.0 2.929 2.929 0.906 0.000 -0.000 0.000 3/17640 940.0 2.898 2.898 0.896 0.000 -0.000 0.000 3/17640 950.0 2.869 2.869 0.887 0.000 -0.000 0.000 3/17640 960.0 2.840 2.840 0.878 0.000 -0.000 0.000 3/17640 970.0 2.811 2.811 0.870 0.000 -0.000 0.000 3/17640 980.0 2.784 2.784 0.861 0.000 -0.000 0.000 3/17640 990.0 2.756 2.756 0.853 0.000 -0.000 0.000 3/17640 1000.0 2.730 2.730 0.844 0.000 -0.000 0.000 3/17640 Thermal conductivity related properties were written into "kappa-m14145.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:22:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|