----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:31:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.175255627505521 0.000000000000000 0.000000000000000 b -2.087627813752761 3.615877440713719 0.000000000000000 c 0.000000000000000 0.000000000000000 8.130427500000000 Atomic positions (fractional): *1 F 0.66666666666667 0.33333333333333 0.25000000000000 18.998 2 F 0.33333333333333 0.66666666666667 0.75000000000000 18.998 *3 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 4 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *5 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 6 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.175255627505521 0.000000000000000 0.000000000000000 b -2.087627813752761 3.615877440713719 0.000000000000000 c 0.000000000000000 0.000000000000000 8.130427500000000 Atomic positions (fractional): *1 F 0.66666666666667 0.33333333333333 0.25000000000000 18.998 > 1 2 F 0.33333333333333 0.66666666666667 0.75000000000000 18.998 > 2 *3 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 4 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 4 *5 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 > 5 6 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.525766882516564 0.000000000000000 0.000000000000000 b -6.262883441258284 10.847632322141157 0.000000000000000 c 0.000000000000000 0.000000000000000 16.260854999999999 Atomic positions (fractional): *1 F 0.22222222222222 0.11111111111111 0.12500000000000 18.998 > 1 2 F 0.55555555555556 0.11111111111111 0.12500000000000 18.998 > 1 3 F 0.88888888888889 0.11111111111111 0.12500000000000 18.998 > 1 4 F 0.22222222222222 0.44444444444444 0.12500000000000 18.998 > 1 5 F 0.55555555555556 0.44444444444444 0.12500000000000 18.998 > 1 6 F 0.88888888888889 0.44444444444444 0.12500000000000 18.998 > 1 7 F 0.22222222222222 0.77777777777778 0.12500000000000 18.998 > 1 8 F 0.55555555555556 0.77777777777778 0.12500000000000 18.998 > 1 9 F 0.88888888888889 0.77777777777778 0.12500000000000 18.998 > 1 10 F 0.22222222222222 0.11111111111111 0.62500000000000 18.998 > 1 11 F 0.55555555555556 0.11111111111111 0.62500000000000 18.998 > 1 12 F 0.88888888888889 0.11111111111111 0.62500000000000 18.998 > 1 13 F 0.22222222222222 0.44444444444444 0.62500000000000 18.998 > 1 14 F 0.55555555555556 0.44444444444444 0.62500000000000 18.998 > 1 15 F 0.88888888888889 0.44444444444444 0.62500000000000 18.998 > 1 16 F 0.22222222222222 0.77777777777778 0.62500000000000 18.998 > 1 17 F 0.55555555555556 0.77777777777778 0.62500000000000 18.998 > 1 18 F 0.88888888888889 0.77777777777778 0.62500000000000 18.998 > 1 19 F 0.11111111111111 0.22222222222222 0.37500000000000 18.998 > 2 20 F 0.44444444444444 0.22222222222222 0.37500000000000 18.998 > 2 21 F 0.77777777777778 0.22222222222222 0.37500000000000 18.998 > 2 22 F 0.11111111111111 0.55555555555556 0.37500000000000 18.998 > 2 23 F 0.44444444444444 0.55555555555556 0.37500000000000 18.998 > 2 24 F 0.77777777777778 0.55555555555556 0.37500000000000 18.998 > 2 25 F 0.11111111111111 0.88888888888889 0.37500000000000 18.998 > 2 26 F 0.44444444444444 0.88888888888889 0.37500000000000 18.998 > 2 27 F 0.77777777777778 0.88888888888889 0.37500000000000 18.998 > 2 28 F 0.11111111111111 0.22222222222222 0.87500000000000 18.998 > 2 29 F 0.44444444444444 0.22222222222222 0.87500000000000 18.998 > 2 30 F 0.77777777777778 0.22222222222222 0.87500000000000 18.998 > 2 31 F 0.11111111111111 0.55555555555556 0.87500000000000 18.998 > 2 32 F 0.44444444444444 0.55555555555556 0.87500000000000 18.998 > 2 33 F 0.77777777777778 0.55555555555556 0.87500000000000 18.998 > 2 34 F 0.11111111111111 0.88888888888889 0.87500000000000 18.998 > 2 35 F 0.44444444444444 0.88888888888889 0.87500000000000 18.998 > 2 36 F 0.77777777777778 0.88888888888889 0.87500000000000 18.998 > 2 *37 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 3 38 Se 0.33333333333333 0.00000000000000 0.25000000000000 78.960 > 3 39 Se 0.66666666666667 0.00000000000000 0.25000000000000 78.960 > 3 40 Se 0.00000000000000 0.33333333333333 0.25000000000000 78.960 > 3 41 Se 0.33333333333333 0.33333333333333 0.25000000000000 78.960 > 3 42 Se 0.66666666666667 0.33333333333333 0.25000000000000 78.960 > 3 43 Se 0.00000000000000 0.66666666666667 0.25000000000000 78.960 > 3 44 Se 0.33333333333333 0.66666666666667 0.25000000000000 78.960 > 3 45 Se 0.66666666666667 0.66666666666667 0.25000000000000 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 3 47 Se 0.33333333333333 0.00000000000000 0.75000000000000 78.960 > 3 48 Se 0.66666666666667 0.00000000000000 0.75000000000000 78.960 > 3 49 Se 0.00000000000000 0.33333333333333 0.75000000000000 78.960 > 3 50 Se 0.33333333333333 0.33333333333333 0.75000000000000 78.960 > 3 51 Se 0.66666666666667 0.33333333333333 0.75000000000000 78.960 > 3 52 Se 0.00000000000000 0.66666666666667 0.75000000000000 78.960 > 3 53 Se 0.33333333333333 0.66666666666667 0.75000000000000 78.960 > 3 54 Se 0.66666666666667 0.66666666666667 0.75000000000000 78.960 > 3 55 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 4 56 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 4 57 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 4 58 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 4 59 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 4 60 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 4 61 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 4 62 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 4 63 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 4 64 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 4 65 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 4 66 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 4 67 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 4 68 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 4 69 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 4 70 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 4 71 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 4 72 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 4 *73 La 0.11111111111111 0.22222222222222 0.12500000000000 138.905 > 5 74 La 0.44444444444444 0.22222222222222 0.12500000000000 138.905 > 5 75 La 0.77777777777778 0.22222222222222 0.12500000000000 138.905 > 5 76 La 0.11111111111111 0.55555555555556 0.12500000000000 138.905 > 5 77 La 0.44444444444444 0.55555555555556 0.12500000000000 138.905 > 5 78 La 0.77777777777778 0.55555555555556 0.12500000000000 138.905 > 5 79 La 0.11111111111111 0.88888888888889 0.12500000000000 138.905 > 5 80 La 0.44444444444444 0.88888888888889 0.12500000000000 138.905 > 5 81 La 0.77777777777778 0.88888888888889 0.12500000000000 138.905 > 5 82 La 0.11111111111111 0.22222222222222 0.62500000000000 138.905 > 5 83 La 0.44444444444444 0.22222222222222 0.62500000000000 138.905 > 5 84 La 0.77777777777778 0.22222222222222 0.62500000000000 138.905 > 5 85 La 0.11111111111111 0.55555555555556 0.62500000000000 138.905 > 5 86 La 0.44444444444444 0.55555555555556 0.62500000000000 138.905 > 5 87 La 0.77777777777778 0.55555555555556 0.62500000000000 138.905 > 5 88 La 0.11111111111111 0.88888888888889 0.62500000000000 138.905 > 5 89 La 0.44444444444444 0.88888888888889 0.62500000000000 138.905 > 5 90 La 0.77777777777778 0.88888888888889 0.62500000000000 138.905 > 5 91 La 0.22222222222222 0.11111111111111 0.37500000000000 138.905 > 6 92 La 0.55555555555556 0.11111111111111 0.37500000000000 138.905 > 6 93 La 0.88888888888889 0.11111111111111 0.37500000000000 138.905 > 6 94 La 0.22222222222222 0.44444444444444 0.37500000000000 138.905 > 6 95 La 0.55555555555556 0.44444444444444 0.37500000000000 138.905 > 6 96 La 0.88888888888889 0.44444444444444 0.37500000000000 138.905 > 6 97 La 0.22222222222222 0.77777777777778 0.37500000000000 138.905 > 6 98 La 0.55555555555556 0.77777777777778 0.37500000000000 138.905 > 6 99 La 0.88888888888889 0.77777777777778 0.37500000000000 138.905 > 6 100 La 0.22222222222222 0.11111111111111 0.87500000000000 138.905 > 6 101 La 0.55555555555556 0.11111111111111 0.87500000000000 138.905 > 6 102 La 0.88888888888889 0.11111111111111 0.87500000000000 138.905 > 6 103 La 0.22222222222222 0.44444444444444 0.87500000000000 138.905 > 6 104 La 0.55555555555556 0.44444444444444 0.87500000000000 138.905 > 6 105 La 0.88888888888889 0.44444444444444 0.87500000000000 138.905 > 6 106 La 0.22222222222222 0.77777777777778 0.87500000000000 138.905 > 6 107 La 0.55555555555556 0.77777777777778 0.87500000000000 138.905 > 6 108 La 0.88888888888889 0.77777777777778 0.87500000000000 138.905 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4597053 -0.0000000 0.0000000 0.0000000 6.4597053 0.0000000 0.0000000 0.0000000 7.3898470 -------------------------- Born effective charges -------------------------- 1 F -2.1949942 0.0000000 0.0000000 0.0000000 -2.1949942 0.0000000 0.0000000 0.0000000 -1.1050210 2 F -2.1949942 0.0000000 0.0000000 0.0000000 -2.1949942 0.0000000 0.0000000 0.0000000 -1.1050210 3 Se -2.3354774 0.0000000 0.0000000 -0.0000000 -2.3354774 0.0000000 0.0000000 0.0000000 -3.0351750 4 Se -2.3354774 0.0000000 0.0000000 -0.0000000 -2.3354774 0.0000000 0.0000000 0.0000000 -3.0351750 5 La 4.5304716 -0.0000000 0.0000000 0.0000000 4.5304716 0.0000000 0.0000000 0.0000000 4.1401961 6 La 4.5304716 -0.0000000 0.0000000 0.0000000 4.5304716 0.0000000 0.0000000 0.0000000 4.1401961 ---------------------------------------------------------------------------- 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: 170 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (175, 169), data: False |-- (38, 38), data: True |-- (49, 46), data: True |-- (88, 85), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.078 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.084 --------------------------------- 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: 170 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 22:31:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:31:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.175255627505521 0.000000000000000 0.000000000000000 b -2.087627813752761 3.615877440713719 0.000000000000000 c 0.000000000000000 0.000000000000000 8.130427500000000 Atomic positions (fractional): 1 F 0.66666666666667 0.33333333333333 0.25000000000000 18.998 2 F 0.33333333333333 0.66666666666667 0.75000000000000 18.998 3 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 4 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 5 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 6 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.525766882516564 0.000000000000000 0.000000000000000 b -6.262883441258284 10.847632322141157 0.000000000000000 c 0.000000000000000 0.000000000000000 16.260854999999999 Atomic positions (fractional): 1 F 0.22222222222222 0.11111111111111 0.12500000000000 18.998 > 1 2 F 0.55555555555556 0.11111111111111 0.12500000000000 18.998 > 1 3 F 0.88888888888889 0.11111111111111 0.12500000000000 18.998 > 1 4 F 0.22222222222222 0.44444444444444 0.12500000000000 18.998 > 1 5 F 0.55555555555556 0.44444444444444 0.12500000000000 18.998 > 1 6 F 0.88888888888889 0.44444444444444 0.12500000000000 18.998 > 1 7 F 0.22222222222222 0.77777777777778 0.12500000000000 18.998 > 1 8 F 0.55555555555556 0.77777777777778 0.12500000000000 18.998 > 1 9 F 0.88888888888889 0.77777777777778 0.12500000000000 18.998 > 1 10 F 0.22222222222222 0.11111111111111 0.62500000000000 18.998 > 1 11 F 0.55555555555556 0.11111111111111 0.62500000000000 18.998 > 1 12 F 0.88888888888889 0.11111111111111 0.62500000000000 18.998 > 1 13 F 0.22222222222222 0.44444444444444 0.62500000000000 18.998 > 1 14 F 0.55555555555556 0.44444444444444 0.62500000000000 18.998 > 1 15 F 0.88888888888889 0.44444444444444 0.62500000000000 18.998 > 1 16 F 0.22222222222222 0.77777777777778 0.62500000000000 18.998 > 1 17 F 0.55555555555556 0.77777777777778 0.62500000000000 18.998 > 1 18 F 0.88888888888889 0.77777777777778 0.62500000000000 18.998 > 1 19 F 0.11111111111111 0.22222222222222 0.37500000000000 18.998 > 19 20 F 0.44444444444444 0.22222222222222 0.37500000000000 18.998 > 19 21 F 0.77777777777778 0.22222222222222 0.37500000000000 18.998 > 19 22 F 0.11111111111111 0.55555555555556 0.37500000000000 18.998 > 19 23 F 0.44444444444444 0.55555555555556 0.37500000000000 18.998 > 19 24 F 0.77777777777778 0.55555555555556 0.37500000000000 18.998 > 19 25 F 0.11111111111111 0.88888888888889 0.37500000000000 18.998 > 19 26 F 0.44444444444444 0.88888888888889 0.37500000000000 18.998 > 19 27 F 0.77777777777778 0.88888888888889 0.37500000000000 18.998 > 19 28 F 0.11111111111111 0.22222222222222 0.87500000000000 18.998 > 19 29 F 0.44444444444444 0.22222222222222 0.87500000000000 18.998 > 19 30 F 0.77777777777778 0.22222222222222 0.87500000000000 18.998 > 19 31 F 0.11111111111111 0.55555555555556 0.87500000000000 18.998 > 19 32 F 0.44444444444444 0.55555555555556 0.87500000000000 18.998 > 19 33 F 0.77777777777778 0.55555555555556 0.87500000000000 18.998 > 19 34 F 0.11111111111111 0.88888888888889 0.87500000000000 18.998 > 19 35 F 0.44444444444444 0.88888888888889 0.87500000000000 18.998 > 19 36 F 0.77777777777778 0.88888888888889 0.87500000000000 18.998 > 19 37 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.25000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.25000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.25000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.25000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.25000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.25000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.25000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.25000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.75000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.75000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.75000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.75000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.75000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.75000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.75000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.75000000000000 78.960 > 37 55 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 55 56 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 55 57 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 55 58 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 55 59 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 55 60 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 55 61 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 55 62 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 55 63 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 55 64 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 55 65 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 55 66 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 55 67 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 55 68 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 55 69 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 55 70 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 55 71 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 55 72 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 55 73 La 0.11111111111111 0.22222222222222 0.12500000000000 138.905 > 73 74 La 0.44444444444444 0.22222222222222 0.12500000000000 138.905 > 73 75 La 0.77777777777778 0.22222222222222 0.12500000000000 138.905 > 73 76 La 0.11111111111111 0.55555555555556 0.12500000000000 138.905 > 73 77 La 0.44444444444444 0.55555555555556 0.12500000000000 138.905 > 73 78 La 0.77777777777778 0.55555555555556 0.12500000000000 138.905 > 73 79 La 0.11111111111111 0.88888888888889 0.12500000000000 138.905 > 73 80 La 0.44444444444444 0.88888888888889 0.12500000000000 138.905 > 73 81 La 0.77777777777778 0.88888888888889 0.12500000000000 138.905 > 73 82 La 0.11111111111111 0.22222222222222 0.62500000000000 138.905 > 73 83 La 0.44444444444444 0.22222222222222 0.62500000000000 138.905 > 73 84 La 0.77777777777778 0.22222222222222 0.62500000000000 138.905 > 73 85 La 0.11111111111111 0.55555555555556 0.62500000000000 138.905 > 73 86 La 0.44444444444444 0.55555555555556 0.62500000000000 138.905 > 73 87 La 0.77777777777778 0.55555555555556 0.62500000000000 138.905 > 73 88 La 0.11111111111111 0.88888888888889 0.62500000000000 138.905 > 73 89 La 0.44444444444444 0.88888888888889 0.62500000000000 138.905 > 73 90 La 0.77777777777778 0.88888888888889 0.62500000000000 138.905 > 73 91 La 0.22222222222222 0.11111111111111 0.37500000000000 138.905 > 91 92 La 0.55555555555556 0.11111111111111 0.37500000000000 138.905 > 91 93 La 0.88888888888889 0.11111111111111 0.37500000000000 138.905 > 91 94 La 0.22222222222222 0.44444444444444 0.37500000000000 138.905 > 91 95 La 0.55555555555556 0.44444444444444 0.37500000000000 138.905 > 91 96 La 0.88888888888889 0.44444444444444 0.37500000000000 138.905 > 91 97 La 0.22222222222222 0.77777777777778 0.37500000000000 138.905 > 91 98 La 0.55555555555556 0.77777777777778 0.37500000000000 138.905 > 91 99 La 0.88888888888889 0.77777777777778 0.37500000000000 138.905 > 91 100 La 0.22222222222222 0.11111111111111 0.87500000000000 138.905 > 91 101 La 0.55555555555556 0.11111111111111 0.87500000000000 138.905 > 91 102 La 0.88888888888889 0.11111111111111 0.87500000000000 138.905 > 91 103 La 0.22222222222222 0.44444444444444 0.87500000000000 138.905 > 91 104 La 0.55555555555556 0.44444444444444 0.87500000000000 138.905 > 91 105 La 0.88888888888889 0.44444444444444 0.87500000000000 138.905 > 91 106 La 0.22222222222222 0.77777777777778 0.87500000000000 138.905 > 91 107 La 0.55555555555556 0.77777777777778 0.87500000000000 138.905 > 91 108 La 0.88888888888889 0.77777777777778 0.87500000000000 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4597053 -0.0000000 0.0000000 0.0000000 6.4597053 0.0000000 0.0000000 0.0000000 7.3898470 -------------------------- Born effective charges -------------------------- 1 F -2.1949942 0.0000000 0.0000000 0.0000000 -2.1949942 0.0000000 0.0000000 0.0000000 -1.1050210 2 F -2.1949942 0.0000000 0.0000000 0.0000000 -2.1949942 0.0000000 0.0000000 0.0000000 -1.1050210 3 Se -2.3354774 0.0000000 0.0000000 -0.0000000 -2.3354774 0.0000000 0.0000000 0.0000000 -3.0351750 4 Se -2.3354774 0.0000000 0.0000000 -0.0000000 -2.3354774 0.0000000 0.0000000 0.0000000 -3.0351750 5 La 4.5304716 -0.0000000 0.0000000 0.0000000 4.5304716 0.0000000 0.0000000 0.0000000 4.1401961 6 La 4.5304716 -0.0000000 0.0000000 0.0000000 4.5304716 0.0000000 0.0000000 0.0000000 4.1401961 ---------------------------------------------------------------------------- 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 22:31:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:31:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.175255627505521 0.000000000000000 0.000000000000000 b -2.087627813752761 3.615877440713719 0.000000000000000 c 0.000000000000000 0.000000000000000 8.130427500000000 Atomic positions (fractional): 1 F 0.66666666666667 0.33333333333333 0.25000000000000 18.998 2 F 0.33333333333333 0.66666666666667 0.75000000000000 18.998 3 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 4 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 5 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 6 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.525766882516564 0.000000000000000 0.000000000000000 b -6.262883441258284 10.847632322141157 0.000000000000000 c 0.000000000000000 0.000000000000000 16.260854999999999 Atomic positions (fractional): 1 F 0.22222222222222 0.11111111111111 0.12500000000000 18.998 > 1 2 F 0.55555555555556 0.11111111111111 0.12500000000000 18.998 > 1 3 F 0.88888888888889 0.11111111111111 0.12500000000000 18.998 > 1 4 F 0.22222222222222 0.44444444444444 0.12500000000000 18.998 > 1 5 F 0.55555555555556 0.44444444444444 0.12500000000000 18.998 > 1 6 F 0.88888888888889 0.44444444444444 0.12500000000000 18.998 > 1 7 F 0.22222222222222 0.77777777777778 0.12500000000000 18.998 > 1 8 F 0.55555555555556 0.77777777777778 0.12500000000000 18.998 > 1 9 F 0.88888888888889 0.77777777777778 0.12500000000000 18.998 > 1 10 F 0.22222222222222 0.11111111111111 0.62500000000000 18.998 > 1 11 F 0.55555555555556 0.11111111111111 0.62500000000000 18.998 > 1 12 F 0.88888888888889 0.11111111111111 0.62500000000000 18.998 > 1 13 F 0.22222222222222 0.44444444444444 0.62500000000000 18.998 > 1 14 F 0.55555555555556 0.44444444444444 0.62500000000000 18.998 > 1 15 F 0.88888888888889 0.44444444444444 0.62500000000000 18.998 > 1 16 F 0.22222222222222 0.77777777777778 0.62500000000000 18.998 > 1 17 F 0.55555555555556 0.77777777777778 0.62500000000000 18.998 > 1 18 F 0.88888888888889 0.77777777777778 0.62500000000000 18.998 > 1 19 F 0.11111111111111 0.22222222222222 0.37500000000000 18.998 > 19 20 F 0.44444444444444 0.22222222222222 0.37500000000000 18.998 > 19 21 F 0.77777777777778 0.22222222222222 0.37500000000000 18.998 > 19 22 F 0.11111111111111 0.55555555555556 0.37500000000000 18.998 > 19 23 F 0.44444444444444 0.55555555555556 0.37500000000000 18.998 > 19 24 F 0.77777777777778 0.55555555555556 0.37500000000000 18.998 > 19 25 F 0.11111111111111 0.88888888888889 0.37500000000000 18.998 > 19 26 F 0.44444444444444 0.88888888888889 0.37500000000000 18.998 > 19 27 F 0.77777777777778 0.88888888888889 0.37500000000000 18.998 > 19 28 F 0.11111111111111 0.22222222222222 0.87500000000000 18.998 > 19 29 F 0.44444444444444 0.22222222222222 0.87500000000000 18.998 > 19 30 F 0.77777777777778 0.22222222222222 0.87500000000000 18.998 > 19 31 F 0.11111111111111 0.55555555555556 0.87500000000000 18.998 > 19 32 F 0.44444444444444 0.55555555555556 0.87500000000000 18.998 > 19 33 F 0.77777777777778 0.55555555555556 0.87500000000000 18.998 > 19 34 F 0.11111111111111 0.88888888888889 0.87500000000000 18.998 > 19 35 F 0.44444444444444 0.88888888888889 0.87500000000000 18.998 > 19 36 F 0.77777777777778 0.88888888888889 0.87500000000000 18.998 > 19 37 Se 0.00000000000000 0.00000000000000 0.25000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.25000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.25000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.25000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.25000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.25000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.25000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.25000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.25000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.75000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.75000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.75000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.75000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.75000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.75000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.75000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.75000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.75000000000000 78.960 > 37 55 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 55 56 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 55 57 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 55 58 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 55 59 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 55 60 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 55 61 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 55 62 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 55 63 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 55 64 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 55 65 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 55 66 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 55 67 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 55 68 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 55 69 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 55 70 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 55 71 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 55 72 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 55 73 La 0.11111111111111 0.22222222222222 0.12500000000000 138.905 > 73 74 La 0.44444444444444 0.22222222222222 0.12500000000000 138.905 > 73 75 La 0.77777777777778 0.22222222222222 0.12500000000000 138.905 > 73 76 La 0.11111111111111 0.55555555555556 0.12500000000000 138.905 > 73 77 La 0.44444444444444 0.55555555555556 0.12500000000000 138.905 > 73 78 La 0.77777777777778 0.55555555555556 0.12500000000000 138.905 > 73 79 La 0.11111111111111 0.88888888888889 0.12500000000000 138.905 > 73 80 La 0.44444444444444 0.88888888888889 0.12500000000000 138.905 > 73 81 La 0.77777777777778 0.88888888888889 0.12500000000000 138.905 > 73 82 La 0.11111111111111 0.22222222222222 0.62500000000000 138.905 > 73 83 La 0.44444444444444 0.22222222222222 0.62500000000000 138.905 > 73 84 La 0.77777777777778 0.22222222222222 0.62500000000000 138.905 > 73 85 La 0.11111111111111 0.55555555555556 0.62500000000000 138.905 > 73 86 La 0.44444444444444 0.55555555555556 0.62500000000000 138.905 > 73 87 La 0.77777777777778 0.55555555555556 0.62500000000000 138.905 > 73 88 La 0.11111111111111 0.88888888888889 0.62500000000000 138.905 > 73 89 La 0.44444444444444 0.88888888888889 0.62500000000000 138.905 > 73 90 La 0.77777777777778 0.88888888888889 0.62500000000000 138.905 > 73 91 La 0.22222222222222 0.11111111111111 0.37500000000000 138.905 > 91 92 La 0.55555555555556 0.11111111111111 0.37500000000000 138.905 > 91 93 La 0.88888888888889 0.11111111111111 0.37500000000000 138.905 > 91 94 La 0.22222222222222 0.44444444444444 0.37500000000000 138.905 > 91 95 La 0.55555555555556 0.44444444444444 0.37500000000000 138.905 > 91 96 La 0.88888888888889 0.44444444444444 0.37500000000000 138.905 > 91 97 La 0.22222222222222 0.77777777777778 0.37500000000000 138.905 > 91 98 La 0.55555555555556 0.77777777777778 0.37500000000000 138.905 > 91 99 La 0.88888888888889 0.77777777777778 0.37500000000000 138.905 > 91 100 La 0.22222222222222 0.11111111111111 0.87500000000000 138.905 > 91 101 La 0.55555555555556 0.11111111111111 0.87500000000000 138.905 > 91 102 La 0.88888888888889 0.11111111111111 0.87500000000000 138.905 > 91 103 La 0.22222222222222 0.44444444444444 0.87500000000000 138.905 > 91 104 La 0.55555555555556 0.44444444444444 0.87500000000000 138.905 > 91 105 La 0.88888888888889 0.44444444444444 0.87500000000000 138.905 > 91 106 La 0.22222222222222 0.77777777777778 0.87500000000000 138.905 > 91 107 La 0.55555555555556 0.77777777777778 0.87500000000000 138.905 > 91 108 La 0.88888888888889 0.77777777777778 0.87500000000000 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4597053 -0.0000000 0.0000000 0.0000000 6.4597053 0.0000000 0.0000000 0.0000000 7.3898470 -------------------------- Born effective charges -------------------------- 1 F -2.1949942 0.0000000 0.0000000 0.0000000 -2.1949942 0.0000000 0.0000000 0.0000000 -1.1050210 2 F -2.1949942 0.0000000 0.0000000 0.0000000 -2.1949942 0.0000000 0.0000000 0.0000000 -1.1050210 3 Se -2.3354774 0.0000000 0.0000000 -0.0000000 -2.3354774 0.0000000 0.0000000 0.0000000 -3.0351750 4 Se -2.3354774 0.0000000 0.0000000 -0.0000000 -2.3354774 0.0000000 0.0000000 0.0000000 -3.0351750 5 La 4.5304716 -0.0000000 0.0000000 0.0000000 4.5304716 0.0000000 0.0000000 0.0000000 4.1401961 6 La 4.5304716 -0.0000000 0.0000000 0.0000000 4.5304716 0.0000000 0.0000000 0.0000000 4.1401961 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.84, Number of G-points: 313, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 7.188 ( 0.000 0.000 0.000) 0.000 8.928 ( 0.000 0.000 0.000) 0.000 8.928 ( 0.000 0.000 0.000) 0.000 9.215 ( 0.000 0.000 0.000) 0.000 9.215 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 19.633 11.335 0.000) 22.670 0.533 ( 23.063 13.315 0.000) 26.631 1.006 ( 43.289 24.993 0.000) 49.986 2.439 ( 2.746 1.585 0.000) 3.171 2.577 ( 14.183 8.189 0.000) 16.377 3.285 ( -5.192 -2.998 0.000) 5.996 3.358 ( 1.044 0.603 0.000) 1.205 3.724 ( -0.887 -0.512 0.000) 1.024 3.792 ( 0.208 0.120 0.000) 0.241 4.023 ( 0.768 0.443 0.000) 0.886 5.085 ( -0.914 -0.528 0.000) 1.056 5.141 ( -7.519 -4.341 0.000) 8.682 6.292 ( 0.529 0.305 0.000) 0.610 7.125 ( -5.388 -3.111 0.000) 6.222 8.927 ( -0.121 -0.070 0.000) 0.139 9.203 ( -1.035 -0.598 0.000) 1.195 9.255 ( 3.280 1.894 0.000) 3.788 10.946 ( -1.747 -1.009 0.000) 2.017 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 20.915 12.075 0.000) 24.150 1.045 ( 21.605 12.474 0.000) 24.948 1.955 ( 39.390 22.742 0.000) 45.483 2.519 ( 3.870 2.234 0.000) 4.469 3.000 ( 21.650 12.500 0.000) 25.000 3.120 ( -9.024 -5.210 0.000) 10.420 3.392 ( 1.877 1.084 0.000) 2.168 3.693 ( -1.790 -1.034 0.000) 2.067 3.801 ( 0.532 0.307 0.000) 0.615 4.026 ( -0.948 -0.547 0.000) 1.095 4.877 ( -12.729 -7.349 0.000) 14.698 5.105 ( 0.780 0.450 0.000) 0.900 6.309 ( 0.945 0.545 0.000) 1.091 6.958 ( -8.712 -5.030 0.000) 10.059 8.922 ( -0.341 -0.197 0.000) 0.394 9.169 ( -1.851 -1.069 0.000) 2.137 9.345 ( 4.159 2.401 0.000) 4.803 10.883 ( -3.919 -2.263 0.000) 4.525 ======================= Grid point 3 (4/96) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 21.679 12.516 0.000) 25.033 1.510 ( 19.054 11.001 0.000) 22.002 2.601 ( 3.090 1.784 0.000) 3.568 2.780 ( 32.475 18.749 0.000) 37.499 2.884 ( -11.367 -6.563 0.000) 13.126 3.441 ( 2.335 1.348 0.000) 2.697 3.511 ( 22.059 12.736 0.000) 25.471 3.641 ( -2.800 -1.616 0.000) 3.233 3.805 ( -0.978 -0.564 0.000) 1.129 3.972 ( -3.370 -1.946 0.000) 3.891 4.590 ( -11.527 -6.655 0.000) 13.310 5.142 ( 2.828 1.633 0.000) 3.266 6.333 ( 1.163 0.671 0.000) 1.343 6.753 ( -8.738 -5.045 0.000) 10.090 8.910 ( -0.700 -0.404 0.000) 0.809 9.122 ( -2.223 -1.284 0.000) 2.567 9.430 ( 3.138 1.811 0.000) 3.623 10.764 ( -6.487 -3.745 0.000) 7.490 ======================= Grid point 4 (5/96) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 21.013 12.132 0.000) 24.263 1.905 ( 15.332 8.852 0.000) 17.704 2.616 ( -11.718 -6.766 0.000) 13.531 2.652 ( 1.260 0.727 0.000) 1.455 3.411 ( 22.269 12.857 0.000) 25.714 3.495 ( 2.329 1.345 0.000) 2.690 3.564 ( -4.053 -2.340 0.000) 4.680 3.681 ( -10.276 -5.933 0.000) 11.866 3.941 ( 1.125 0.649 0.000) 1.299 3.953 ( 15.350 8.862 0.000) 17.725 4.389 ( -4.961 -2.864 0.000) 5.729 5.253 ( 7.284 4.205 0.000) 8.411 6.360 ( 1.133 0.654 0.000) 1.309 6.580 ( -6.137 -3.543 0.000) 7.087 8.890 ( -1.064 -0.614 0.000) 1.229 9.072 ( -2.053 -1.185 0.000) 2.370 9.487 ( 1.875 1.083 0.000) 2.165 10.589 ( -8.736 -5.043 0.000) 10.087 ======================= Grid point 5 (6/96) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 5.490 3.169 0.000) 6.339 2.332 ( 18.336 10.586 0.000) 21.173 2.399 ( -3.752 -2.166 0.000) 4.333 2.662 ( -0.026 -0.015 0.000) 0.030 3.386 ( -14.566 -8.409 0.000) 16.819 3.453 ( -5.739 -3.313 0.000) 6.627 3.543 ( 1.864 1.076 0.000) 2.152 3.769 ( 8.852 5.111 0.000) 10.221 3.988 ( 2.447 1.413 0.000) 2.826 4.156 ( 3.791 2.189 0.000) 4.377 4.422 ( 6.818 3.936 0.000) 7.872 5.472 ( 11.166 6.446 0.000) 12.893 6.383 ( 0.873 0.504 0.000) 1.008 6.476 ( -3.136 -1.811 0.000) 3.621 8.864 ( -1.100 -0.635 0.000) 1.270 9.031 ( -1.519 -0.877 0.000) 1.754 9.522 ( 1.298 0.749 0.000) 1.499 10.378 ( -9.332 -5.388 0.000) 10.775 ======================= Grid point 6 (7/96) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( -5.549 -3.204 0.000) 6.407 2.530 ( 9.502 5.486 0.000) 10.972 2.609 ( 1.598 0.923 0.000) 1.845 2.755 ( 12.587 7.267 0.000) 14.535 3.054 ( -13.838 -7.989 0.000) 15.979 3.297 ( -7.939 -4.583 0.000) 9.167 3.577 ( 1.033 0.596 0.000) 1.193 3.861 ( 1.019 0.588 0.000) 1.176 4.038 ( 1.724 0.995 0.000) 1.991 4.224 ( 2.207 1.274 0.000) 2.548 4.578 ( 5.504 3.178 0.000) 6.356 5.708 ( 8.285 4.784 0.000) 9.567 6.399 ( 0.542 0.313 0.000) 0.625 6.429 ( -1.224 -0.707 0.000) 1.413 8.843 ( -0.671 -0.387 0.000) 0.774 9.004 ( -0.820 -0.473 0.000) 0.947 9.549 ( 1.103 0.637 0.000) 1.274 10.188 ( -6.652 -3.841 0.000) 7.681 ======================= Grid point 7 (8/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.797 ( -0.000 -0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 6.409 ( -0.000 -0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 8.835 ( 0.000 0.000 0.000) 0.000 8.994 ( -0.000 -0.000 0.000) 0.000 9.564 ( 0.000 0.000 0.000) 0.000 10.106 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/96) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 11.834 20.497 0.000) 23.668 0.911 ( 12.779 22.134 0.000) 25.558 1.708 ( 23.379 40.493 0.000) 46.758 2.512 ( 3.143 5.443 0.000) 6.285 2.859 ( 11.128 19.274 0.000) 22.255 3.178 ( -4.403 -7.626 0.000) 8.806 3.373 ( 0.524 0.907 0.000) 1.047 3.706 ( -0.722 -1.250 0.000) 1.443 3.800 ( 0.453 0.784 0.000) 0.905 4.030 ( -0.156 -0.271 0.000) 0.313 4.964 ( -6.828 -11.827 0.000) 13.657 5.088 ( -0.006 -0.010 0.000) 0.011 6.303 ( 0.490 0.848 0.000) 0.980 7.010 ( -4.690 -8.124 0.000) 9.381 8.927 ( 0.019 0.033 0.000) 0.038 9.177 ( -1.047 -1.814 0.000) 2.095 9.320 ( 2.354 4.078 0.000) 4.709 10.904 ( -1.933 -3.347 0.000) 3.865 ======================= Grid point 17 (10/96) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 16.349 18.657 0.000) 24.807 1.354 ( 15.183 17.692 0.000) 23.314 2.475 ( 22.724 24.294 0.000) 33.266 2.656 ( 5.918 14.737 0.000) 15.881 2.990 ( -8.425 -7.763 0.000) 11.456 3.291 ( 17.578 15.693 0.000) 23.564 3.395 ( 1.996 -0.799 0.000) 2.150 3.676 ( -1.639 -0.470 0.000) 1.705 3.823 ( 0.301 1.961 0.000) 1.984 3.995 ( -2.342 -3.073 0.000) 3.864 4.705 ( -9.953 -9.431 0.000) 13.712 5.099 ( 1.951 -0.621 0.000) 2.047 6.324 ( 0.841 0.965 0.000) 1.280 6.825 ( -6.890 -7.983 0.000) 10.545 8.925 ( -0.590 0.487 0.000) 0.765 9.135 ( -1.461 -2.247 0.000) 2.681 9.400 ( 2.722 2.791 0.000) 3.899 10.810 ( -4.208 -5.155 0.000) 6.655 ======================= Grid point 18 (11/96) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 18.003 17.199 0.000) 24.898 1.763 ( 14.025 13.906 0.000) 19.750 2.712 ( -0.014 9.886 0.000) 9.886 2.748 ( -10.932 -7.068 0.000) 13.017 3.203 ( 20.771 22.056 0.000) 30.297 3.424 ( 3.402 -2.874 0.000) 4.453 3.584 ( 0.357 -2.088 0.000) 2.118 3.779 ( 14.327 11.412 0.000) 18.317 3.798 ( -6.949 -1.422 0.000) 7.094 3.925 ( 0.413 -1.780 0.000) 1.827 4.475 ( -7.956 -4.124 0.000) 8.961 5.158 ( 5.763 0.105 0.000) 5.764 6.349 ( 0.983 0.933 0.000) 1.355 6.641 ( -6.093 -5.935 0.000) 8.506 8.915 ( -1.422 0.822 0.000) 1.643 9.087 ( -1.521 -2.124 0.000) 2.612 9.462 ( 2.165 1.259 0.000) 2.504 10.657 ( -6.504 -7.163 0.000) 9.675 ======================= Grid point 19 (12/96) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 10.306 9.690 0.000) 14.146 2.153 ( 17.320 15.307 0.000) 23.115 2.498 ( -10.168 -4.789 0.000) 11.240 2.781 ( -4.644 12.530 0.000) 13.363 3.431 ( 0.260 -7.017 0.000) 7.022 3.511 ( -4.015 -2.616 0.000) 4.792 3.593 ( -9.295 -3.712 0.000) 10.008 3.662 ( 12.137 11.093 0.000) 16.443 3.962 ( 2.378 1.547 0.000) 2.837 4.074 ( 8.731 2.878 0.000) 9.193 4.398 ( 0.440 4.170 0.000) 4.193 5.315 ( 11.391 2.001 0.000) 11.565 6.374 ( 0.883 0.760 0.000) 1.165 6.511 ( -3.718 -3.299 0.000) 4.970 8.894 ( -1.970 0.989 0.000) 2.204 9.044 ( -1.311 -1.530 0.000) 2.015 9.503 ( 1.701 0.572 0.000) 1.795 10.453 ( -7.815 -8.724 0.000) 11.713 ======================= Grid point 20 (13/96) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( -6.105 -0.973 0.000) 6.182 2.447 ( 6.261 5.720 0.000) 8.480 2.565 ( 13.902 12.855 0.000) 18.934 2.810 ( -7.101 14.675 0.000) 16.303 3.199 ( -12.727 -9.518 0.000) 15.893 3.391 ( -6.819 -2.651 0.000) 7.316 3.540 ( 2.101 -1.941 0.000) 2.860 3.844 ( 2.647 2.285 0.000) 3.496 4.017 ( 2.079 1.434 0.000) 2.525 4.174 ( 3.933 -0.284 0.000) 3.944 4.527 ( 5.447 6.085 0.000) 8.166 5.553 ( 12.851 1.445 0.000) 12.932 6.393 ( 0.604 0.505 0.000) 0.787 6.444 ( -1.666 -1.371 0.000) 2.157 8.872 ( -1.884 1.367 0.000) 2.328 9.012 ( -0.972 -0.993 0.000) 1.390 9.537 ( 1.519 0.971 0.000) 1.803 10.236 ( -6.626 -8.998 0.000) 11.174 ======================= Grid point 21 (14/96) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( -4.375 0.679 0.000) 4.427 2.652 ( 9.415 6.353 0.000) 11.358 2.776 ( -7.302 15.784 0.000) 17.392 2.899 ( -12.000 -7.095 0.000) 13.940 2.928 ( 7.956 8.998 0.000) 12.011 3.227 ( -9.085 -1.771 0.000) 9.256 3.557 ( 2.151 -2.612 0.000) 3.383 3.866 ( 0.151 -0.148 0.000) 0.212 4.053 ( 0.889 0.462 0.000) 1.002 4.218 ( 2.324 -1.782 0.000) 2.928 4.643 ( 1.932 3.175 0.000) 3.717 5.730 ( 7.373 -2.778 0.000) 7.879 6.405 ( 0.374 0.290 0.000) 0.474 6.417 ( -0.618 -0.420 0.000) 0.747 8.859 ( -1.491 1.973 0.000) 2.473 8.993 ( -0.246 -0.657 0.000) 0.702 9.570 ( 0.500 1.488 0.000) 1.570 10.080 ( -1.288 -7.014 0.000) 7.131 ======================= Grid point 31 (15/96) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 12.533 21.708 0.000) 25.066 1.710 ( 10.265 17.780 0.000) 20.531 2.770 ( 6.537 11.322 0.000) 13.074 2.815 ( -5.722 -9.910 0.000) 11.443 3.147 ( 15.565 26.960 0.000) 31.131 3.371 ( -0.729 -1.263 0.000) 1.458 3.537 ( 3.052 5.286 0.000) 6.103 3.726 ( 5.097 8.828 0.000) 10.194 3.874 ( 1.662 2.878 0.000) 3.324 3.891 ( -4.305 -7.456 0.000) 8.610 4.534 ( -4.055 -7.023 0.000) 8.109 5.098 ( 0.567 0.982 0.000) 1.133 6.346 ( 0.678 1.175 0.000) 1.357 6.664 ( -4.494 -7.784 0.000) 8.988 8.936 ( 0.253 0.438 0.000) 0.506 9.087 ( -1.415 -2.450 0.000) 2.829 9.448 ( 1.140 1.974 0.000) 2.279 10.676 ( -4.851 -8.403 0.000) 9.703 ======================= Grid point 32 (16/96) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 9.444 13.264 0.000) 16.283 2.052 ( 14.277 19.377 0.000) 24.069 2.607 ( -8.210 -7.175 0.000) 10.904 2.977 ( 1.393 16.187 0.000) 16.247 3.352 ( 1.122 -3.761 0.000) 3.925 3.532 ( -1.279 -1.370 0.000) 1.875 3.598 ( 10.482 14.963 0.000) 18.269 3.692 ( -8.545 -8.877 0.000) 12.322 3.939 ( 2.337 2.423 0.000) 3.367 3.952 ( 8.529 5.806 0.000) 10.318 4.458 ( -1.675 2.687 0.000) 3.166 5.161 ( 6.436 0.697 0.000) 6.474 6.369 ( 0.741 0.992 0.000) 1.238 6.533 ( -3.415 -4.671 0.000) 5.786 8.938 ( -1.157 1.292 0.000) 1.735 9.044 ( -0.878 -2.017 0.000) 2.200 9.480 ( 1.308 0.715 0.000) 1.491 10.481 ( -6.800 -10.534 0.000) 12.538 ======================= Grid point 33 (17/96) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 1.433 5.883 0.000) 6.056 2.440 ( -2.312 -0.823 0.000) 2.454 2.470 ( 13.505 16.415 0.000) 21.256 3.128 ( -5.756 21.639 0.000) 22.391 3.284 ( -6.152 -6.734 0.000) 9.121 3.464 ( -3.851 -1.789 0.000) 4.246 3.491 ( -2.206 -6.748 0.000) 7.099 3.821 ( 3.774 4.818 0.000) 6.120 3.998 ( 1.966 1.924 0.000) 2.751 4.089 ( 5.163 -0.534 0.000) 5.191 4.526 ( 2.530 7.612 0.000) 8.021 5.329 ( 12.257 -0.778 0.000) 12.282 6.389 ( 0.596 0.709 0.000) 0.926 6.456 ( -1.779 -2.111 0.000) 2.761 8.925 ( -1.975 1.972 0.000) 2.791 9.016 ( -0.705 -1.129 0.000) 1.331 9.514 ( 1.969 0.644 0.000) 2.072 10.248 ( -7.068 -11.805 0.000) 13.759 ======================= Grid point 34 (18/96) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( -6.873 1.097 0.000) 6.960 2.555 ( 7.861 3.663 0.000) 8.673 2.824 ( 10.625 12.735 0.000) 16.585 3.043 ( -11.759 -5.225 0.000) 12.867 3.197 ( -11.308 20.545 0.000) 23.451 3.376 ( -7.304 4.360 0.000) 8.506 3.468 ( 3.618 -5.044 0.000) 6.207 3.860 ( 0.006 -0.692 0.000) 0.692 4.040 ( 1.263 0.881 0.000) 1.540 4.146 ( 3.360 -2.256 0.000) 4.048 4.645 ( 2.639 5.475 0.000) 6.078 5.517 ( 11.923 -5.466 0.000) 13.116 6.403 ( 0.351 0.417 0.000) 0.545 6.423 ( -0.701 -0.684 0.000) 0.980 8.916 ( -1.839 3.058 0.000) 3.568 8.994 ( -0.831 -0.784 0.000) 1.142 9.563 ( 2.342 1.664 0.000) 2.873 10.030 ( -4.089 -11.542 0.000) 12.245 ======================= Grid point 35 (19/96) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( -2.476 4.288 0.000) 4.951 2.683 ( 3.032 -5.252 0.000) 6.065 2.869 ( -3.468 6.006 0.000) 6.935 3.037 ( -1.291 2.236 0.000) 2.582 3.144 ( -8.199 14.200 0.000) 16.397 3.336 ( -10.369 17.959 0.000) 20.737 3.477 ( 3.081 -5.336 0.000) 6.161 3.851 ( 0.874 -1.514 0.000) 1.748 4.056 ( 0.073 -0.127 0.000) 0.146 4.163 ( 1.943 -3.365 0.000) 3.886 4.698 ( -1.326 2.296 0.000) 2.652 5.596 ( 6.166 -10.680 0.000) 12.332 6.409 ( -0.036 0.062 0.000) 0.072 6.413 ( -0.013 0.023 0.000) 0.026 8.918 ( -2.188 3.789 0.000) 4.375 8.980 ( 0.314 -0.544 0.000) 0.628 9.602 ( -0.778 1.347 0.000) 1.555 9.925 ( 4.668 -8.086 0.000) 9.337 ======================= Grid point 47 (20/96) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( 5.674 9.827 0.000) 11.348 2.435 ( 10.949 18.964 0.000) 21.898 2.466 ( -3.951 -6.843 0.000) 7.902 3.294 ( -1.203 -2.084 0.000) 2.407 3.315 ( 9.834 17.032 0.000) 19.667 3.482 ( -6.601 -11.434 0.000) 13.203 3.482 ( -1.566 -2.713 0.000) 3.133 3.815 ( 3.459 5.991 0.000) 6.918 3.990 ( 1.421 2.460 0.000) 2.841 4.027 ( 1.542 2.670 0.000) 3.083 4.557 ( 3.509 6.078 0.000) 7.018 5.199 ( 1.847 3.198 0.000) 3.693 6.387 ( 0.491 0.850 0.000) 0.981 6.461 ( -1.498 -2.595 0.000) 2.996 8.957 ( 0.282 0.488 0.000) 0.563 9.015 ( -0.437 -0.756 0.000) 0.873 9.496 ( 0.633 1.096 0.000) 1.265 10.250 ( -7.263 -12.579 0.000) 14.525 ======================= Grid point 48 (21/96) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( -6.722 1.075 0.000) 6.807 2.452 ( 6.662 0.753 0.000) 6.704 2.784 ( 9.806 14.855 0.000) 17.800 3.194 ( -9.963 -2.170 0.000) 10.196 3.341 ( 3.584 -7.798 0.000) 8.582 3.419 ( -4.041 0.364 0.000) 4.057 3.620 ( 0.830 23.639 0.000) 23.654 3.855 ( -0.421 -0.830 0.000) 0.931 4.031 ( 1.065 1.267 0.000) 1.655 4.076 ( 2.698 -0.300 0.000) 2.714 4.665 ( 1.928 5.892 0.000) 6.199 5.274 ( 7.305 -5.041 0.000) 8.876 6.401 ( 0.339 0.531 0.000) 0.630 6.427 ( -0.646 -0.920 0.000) 1.124 8.960 ( -0.479 1.051 0.000) 1.155 9.010 ( -0.672 0.927 0.000) 1.145 9.531 ( 2.283 1.167 0.000) 2.564 10.002 ( -6.574 -12.607 0.000) 14.218 ======================= Grid point 49 (22/96) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( -4.910 3.744 0.000) 6.175 2.551 ( 5.862 -3.764 0.000) 6.967 3.024 ( -8.018 2.908 0.000) 8.529 3.039 ( 5.326 8.055 0.000) 9.657 3.345 ( -6.579 4.164 0.000) 7.787 3.353 ( 4.473 -6.270 0.000) 7.702 3.783 ( -1.793 9.048 0.000) 9.224 3.836 ( -8.664 15.672 0.000) 17.908 4.051 ( 0.466 0.226 0.000) 0.518 4.105 ( 1.626 -1.485 0.000) 2.202 4.733 ( 0.395 3.320 0.000) 3.344 5.328 ( 9.557 -13.689 0.000) 16.695 6.409 ( 0.154 0.264 0.000) 0.306 6.415 ( -0.242 -0.189 0.000) 0.306 8.967 ( 0.334 0.442 0.000) 0.554 9.003 ( -2.413 3.225 0.000) 4.028 9.598 ( 3.401 1.725 0.000) 3.814 9.800 ( -2.268 -11.057 0.000) 11.287 ======================= Grid point 62 (23/96) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 0.011 0.019 0.000) 0.022 2.451 ( -0.185 -0.320 0.000) 0.370 3.032 ( 5.450 9.439 0.000) 10.899 3.160 ( -1.882 -3.260 0.000) 3.765 3.232 ( -0.828 -1.434 0.000) 1.656 3.434 ( 1.099 1.904 0.000) 2.199 3.755 ( -3.125 -5.413 0.000) 6.250 4.048 ( 0.291 0.503 0.000) 0.581 4.082 ( 0.354 0.613 0.000) 0.708 4.118 ( 12.499 21.648 0.000) 24.997 4.750 ( 1.569 2.718 0.000) 3.139 5.127 ( -5.438 -9.418 0.000) 10.875 6.409 ( 0.164 0.285 0.000) 0.329 6.416 ( -0.148 -0.257 0.000) 0.296 8.966 ( -0.020 -0.035 0.000) 0.040 9.048 ( 1.264 2.188 0.000) 2.527 9.562 ( 1.189 2.060 0.000) 2.379 9.773 ( -5.738 -9.938 0.000) 11.476 ======================= Grid point 63 (24/96) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( -2.879 4.987 0.000) 5.758 2.449 ( 3.186 -5.518 0.000) 6.372 3.113 ( -2.937 5.087 0.000) 5.874 3.128 ( -0.956 1.657 0.000) 1.913 3.233 ( 3.267 -5.659 0.000) 6.534 3.474 ( -4.449 7.707 0.000) 8.899 3.675 ( 4.173 -7.228 0.000) 8.346 4.052 ( 0.010 -0.017 0.000) 0.020 4.089 ( 0.156 -0.270 0.000) 0.311 4.383 ( -14.513 25.137 0.000) 29.026 4.776 ( -0.617 1.069 0.000) 1.235 4.989 ( 10.969 -19.000 0.000) 21.939 6.413 ( -0.040 0.070 0.000) 0.081 6.414 ( -0.002 0.003 0.000) 0.004 8.965 ( 0.082 -0.142 0.000) 0.164 9.073 ( -1.510 2.615 0.000) 3.020 9.623 ( 0.348 -0.602 0.000) 0.695 9.628 ( 2.295 -3.975 0.000) 4.590 ======================= Grid point 211 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 -0.000 26.720) 26.720 0.557 ( 0.000 0.000 26.720) 26.720 0.872 ( 0.000 0.000 42.142) 42.142 2.283 ( 0.000 0.000 -11.242) 11.242 2.283 ( 0.000 0.000 -11.242) 11.242 3.405 ( 0.000 0.000 5.031) 5.031 3.405 ( 0.000 0.000 5.031) 5.031 3.723 ( -0.000 -0.000 -1.075) 1.075 3.723 ( -0.000 0.000 -1.075) 1.075 3.771 ( 0.000 0.000 -21.252) 21.252 5.377 ( -0.000 0.000 11.251) 11.251 6.130 ( 0.000 0.000 -2.910) 2.910 6.797 ( 0.000 0.000 4.024) 4.024 7.177 ( 0.000 0.000 -1.199) 1.199 8.946 ( -0.000 0.000 1.678) 1.678 8.946 ( 0.000 -0.000 1.678) 1.678 9.194 ( -0.000 -0.000 -1.982) 1.982 9.194 ( 0.000 0.000 -1.982) 1.982 ======================= Grid point 212 (26/96) ======================= q-point: ( 0.07 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 14.843 8.569 17.279) 24.337 0.708 ( 12.087 6.978 20.964) 25.185 1.356 ( 32.127 18.548 27.604) 46.240 2.320 ( 3.080 1.778 -10.919) 11.484 2.428 ( 11.470 6.622 -13.104) 18.632 3.354 ( -3.229 -1.864 4.766) 6.051 3.414 ( 0.744 0.429 4.741) 4.818 3.713 ( -0.847 -0.489 -1.027) 1.418 3.797 ( 4.103 2.369 -0.874) 4.817 3.817 ( 3.098 1.789 -17.460) 17.822 5.266 ( -9.315 -5.378 10.538) 15.058 5.618 ( -29.837 -17.227 23.697) 41.816 6.384 ( -4.301 -2.483 10.020) 11.183 7.105 ( -5.969 -3.446 -2.065) 7.195 8.944 ( -0.167 -0.097 1.625) 1.636 9.183 ( -0.962 -0.556 -1.901) 2.202 9.251 ( 4.518 2.609 -0.353) 5.229 10.032 ( 40.390 23.319 -45.463) 65.131 ======================= Grid point 213 (27/96) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 17.550 10.133 13.731) 24.479 1.118 ( 20.107 11.609 7.640) 24.442 2.131 ( 33.946 19.599 15.965) 42.324 2.412 ( 4.651 2.685 -9.821) 11.194 2.691 ( 7.948 4.589 -19.087) 21.179 3.350 ( 5.639 3.256 11.034) 12.813 3.437 ( 1.288 0.743 3.886) 4.161 3.684 ( -1.697 -0.980 -0.873) 2.146 3.851 ( 0.523 0.302 -0.965) 1.138 3.885 ( 2.580 1.490 -8.403) 8.915 4.979 ( -14.940 -8.625 8.317) 19.151 5.207 ( -9.037 -5.217 7.847) 13.056 6.359 ( 0.208 0.120 4.957) 4.963 6.931 ( -8.692 -5.018 -2.762) 10.409 8.937 ( -0.420 -0.242 1.481) 1.558 9.151 ( -1.730 -0.999 -1.686) 2.614 9.369 ( 5.258 3.035 2.464) 6.552 10.524 ( 8.553 4.938 -27.912) 29.607 ======================= Grid point 214 (28/96) ======================= q-point: ( 0.21 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 19.720 11.385 8.914) 24.453 1.565 ( 18.540 10.704 5.131) 22.014 2.518 ( 4.371 2.523 -7.733) 9.234 2.680 ( -1.644 -0.949 -13.400) 13.534 2.886 ( 25.864 14.933 6.364) 30.536 3.470 ( 1.536 0.887 2.545) 3.102 3.629 ( 14.225 8.213 9.193) 18.823 3.635 ( -2.642 -1.525 -0.588) 3.107 3.835 ( -0.244 -0.141 -1.569) 1.594 3.933 ( 1.969 1.137 -0.231) 2.285 4.632 ( -14.513 -8.379 3.818) 17.187 5.106 ( -0.692 -0.399 -3.479) 3.569 6.371 ( 0.747 0.431 3.546) 3.649 6.734 ( -8.127 -4.692 -1.910) 9.576 8.924 ( -0.782 -0.451 1.297) 1.580 9.107 ( -2.100 -1.212 -1.413) 2.807 9.472 ( 3.534 2.040 4.107) 5.789 10.579 ( -2.095 -1.209 -16.252) 16.431 ======================= Grid point 215 (29/96) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 19.666 11.354 5.551) 23.377 1.948 ( 14.718 8.497 3.970) 17.452 2.547 ( -7.150 -4.128 -6.120) 10.277 2.602 ( 2.884 1.665 -4.689) 5.751 3.423 ( 18.720 10.808 0.735) 21.628 3.505 ( 1.471 0.849 0.909) 1.926 3.562 ( -3.800 -2.194 -0.149) 4.391 3.625 ( -9.128 -5.270 -3.615) 11.142 3.987 ( 2.756 1.591 4.358) 5.396 4.072 ( 12.853 7.421 9.433) 17.586 4.370 ( -6.489 -3.746 -1.689) 7.680 5.169 ( 6.357 3.670 -7.916) 10.795 6.389 ( 0.771 0.445 2.599) 2.747 6.575 ( -5.605 -3.236 -0.560) 6.496 8.902 ( -1.120 -0.647 1.143) 1.726 9.060 ( -1.973 -1.139 -1.190) 2.571 9.530 ( 1.731 0.999 4.306) 4.747 10.471 ( -6.739 -3.891 -10.759) 13.278 ======================= Grid point 216 (30/96) ======================= q-point: ( 0.36 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 5.752 3.321 2.827) 7.218 2.365 ( 17.322 10.001 3.030) 20.230 2.414 ( -1.698 -0.980 1.170) 2.283 2.650 ( 1.554 0.897 -1.218) 2.169 3.352 ( -13.564 -7.831 -2.258) 15.824 3.456 ( -5.417 -3.128 0.376) 6.266 3.537 ( 1.203 0.695 -0.585) 1.507 3.734 ( 8.761 5.058 -4.213) 10.958 4.026 ( 0.056 0.032 3.768) 3.768 4.171 ( 0.160 0.093 0.912) 0.931 4.458 ( 9.619 5.554 4.061) 11.826 5.383 ( 11.366 6.562 -8.307) 15.532 6.405 ( 0.562 0.325 1.821) 1.934 6.479 ( -2.945 -1.700 0.225) 3.407 8.875 ( -1.132 -0.654 1.050) 1.677 9.020 ( -1.488 -0.859 -1.076) 2.027 9.559 ( 0.914 0.528 3.645) 3.795 10.295 ( -8.144 -4.702 -7.675) 12.138 ======================= Grid point 217 (31/96) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -4.031 -2.328 5.980) 7.578 2.541 ( 8.849 5.109 0.742) 10.245 2.630 ( 2.299 1.327 1.888) 3.258 2.764 ( 11.883 6.861 0.632) 13.736 3.041 ( -13.016 -7.515 0.041) 15.030 3.311 ( -7.292 -4.210 1.387) 8.533 3.560 ( 0.696 0.402 -1.685) 1.867 3.853 ( 2.211 1.276 -2.097) 3.303 4.032 ( 1.295 0.748 -0.373) 1.541 4.175 ( -0.252 -0.145 -3.907) 3.917 4.646 ( 6.037 3.485 6.552) 9.566 5.623 ( 8.407 4.854 -7.939) 12.540 6.414 ( 0.244 0.141 1.213) 1.245 6.434 ( -1.120 -0.646 0.472) 1.376 8.854 ( -0.690 -0.398 0.997) 1.276 8.993 ( -0.812 -0.469 -1.039) 1.399 9.578 ( 0.762 0.440 2.770) 2.907 10.127 ( -5.951 -3.436 -5.677) 8.913 ======================= Grid point 218 (32/96) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 0.000 0.000 7.410) 7.410 2.642 ( 0.000 0.000 2.878) 2.878 2.731 ( 0.000 0.000 -5.845) 5.845 2.802 ( -0.000 -0.000 6.932) 6.932 2.967 ( 0.000 0.000 -2.057) 2.057 3.174 ( 0.000 0.000 3.820) 3.820 3.568 ( 0.000 0.000 -2.072) 2.072 3.872 ( 0.000 0.000 -0.553) 0.553 4.059 ( 0.000 0.000 -0.059) 0.059 4.167 ( 0.000 0.000 -7.284) 7.284 4.716 ( 0.000 0.000 6.978) 6.978 5.725 ( 0.000 0.000 -7.882) 7.882 6.416 ( -0.000 -0.000 0.646) 0.646 6.423 ( 0.000 0.000 0.829) 0.829 8.846 ( 0.000 0.000 0.975) 0.975 8.984 ( -0.000 -0.000 -1.031) 1.031 9.588 ( 0.000 0.000 2.339) 2.339 10.054 ( 0.000 0.000 -4.878) 4.878 ======================= Grid point 227 (33/96) ======================= q-point: ( 0.07 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 9.494 16.445 15.428) 24.466 0.997 ( 11.450 19.832 9.134) 24.655 1.919 ( 19.676 34.080 18.571) 43.514 2.399 ( 3.503 6.068 -10.247) 12.414 2.626 ( 6.184 10.711 -17.460) 21.396 3.327 ( 0.669 1.159 8.687) 8.789 3.426 ( 0.461 0.798 4.443) 4.538 3.696 ( -0.680 -1.178 -0.966) 1.669 3.848 ( 1.250 2.166 2.146) 3.295 3.866 ( 1.382 2.393 -13.707) 13.983 5.072 ( -7.787 -13.488 8.856) 17.916 5.268 ( -7.812 -13.530 12.857) 20.234 6.359 ( -0.104 -0.179 5.596) 5.600 6.983 ( -4.804 -8.321 -2.728) 9.988 8.943 ( -0.034 -0.059 1.508) 1.509 9.159 ( -0.960 -1.663 -1.700) 2.565 9.337 ( 3.066 5.310 1.747) 6.375 10.456 ( 7.963 13.792 -32.736) 36.404 ======================= Grid point 228 (34/96) ======================= q-point: ( 0.14 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 14.581 16.627 10.433) 24.452 1.413 ( 14.697 17.145 5.690) 23.288 2.479 ( 8.208 9.329 -5.110) 13.435 2.650 ( 14.559 23.515 3.011) 27.821 2.743 ( 3.219 1.854 -14.951) 15.406 3.444 ( 1.174 -0.186 3.990) 4.163 3.481 ( 10.580 9.214 11.554) 18.175 3.670 ( -1.235 0.197 -0.328) 1.293 3.866 ( -1.544 1.252 -1.603) 2.554 3.904 ( 2.052 0.177 -3.615) 4.160 4.767 ( -11.906 -12.109 5.294) 17.788 5.101 ( -2.033 -4.758 -0.096) 5.175 6.365 ( 0.489 0.545 3.943) 4.011 6.801 ( -6.533 -7.560 -2.340) 10.262 8.939 ( -0.642 0.349 1.298) 1.490 9.120 ( -1.393 -2.025 -1.393) 2.825 9.437 ( 3.223 3.349 3.692) 5.936 10.583 ( 0.472 0.237 -19.405) 19.412 ======================= Grid point 229 (35/96) ======================= q-point: ( 0.21 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 16.714 15.881 6.727) 24.017 1.811 ( 13.570 13.528 4.455) 19.672 2.623 ( -2.600 2.178 -8.896) 9.520 2.638 ( -1.903 3.604 -8.572) 9.492 3.240 ( 18.028 18.224 3.286) 25.844 3.464 ( 2.128 -1.011 3.270) 4.030 3.592 ( -1.652 -2.137 0.388) 2.729 3.721 ( -3.930 -0.386 -2.464) 4.654 3.927 ( 10.887 8.580 7.744) 15.878 3.952 ( 2.944 1.104 3.086) 4.406 4.473 ( -10.027 -6.599 0.101) 12.004 5.089 ( 4.079 -1.049 -6.485) 7.733 6.382 ( 0.673 0.599 2.931) 3.066 6.630 ( -5.576 -5.429 -1.055) 7.853 8.926 ( -1.433 0.677 1.104) 1.931 9.075 ( -1.511 -1.878 -1.104) 2.651 9.506 ( 2.192 1.263 4.350) 5.032 10.519 ( -4.299 -5.040 -12.495) 14.143 ======================= Grid point 230 (36/96) ======================= q-point: ( 0.29 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 9.672 9.163 3.184) 13.698 2.194 ( 16.375 14.250 3.891) 22.053 2.477 ( -6.672 -2.695 -1.991) 7.466 2.734 ( -1.956 11.732 -4.398) 12.681 3.436 ( -1.662 -6.146 0.390) 6.378 3.517 ( -4.268 -2.059 0.469) 4.762 3.543 ( -5.735 -2.030 -3.109) 6.832 3.655 ( 8.140 9.041 -1.730) 12.288 4.014 ( 2.041 1.159 5.039) 5.559 4.145 ( 3.789 -0.235 5.904) 7.019 4.390 ( 3.803 5.961 -0.404) 7.082 5.227 ( 11.186 2.184 -8.198) 14.039 6.398 ( 0.604 0.436 2.084) 2.213 6.511 ( -3.434 -3.066 -0.021) 4.604 8.904 ( -1.947 0.875 0.995) 2.355 9.034 ( -1.365 -1.298 -0.922) 2.097 9.542 ( 1.421 0.244 3.915) 4.172 10.359 ( -6.556 -7.550 -8.737) 13.279 ======================= Grid point 231 (37/96) ======================= q-point: ( 0.36 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -4.024 -0.215 3.864) 5.583 2.462 ( 5.814 4.840 1.201) 7.660 2.582 ( 13.313 11.781 1.642) 17.853 2.797 ( -5.002 13.529 -1.186) 14.473 3.200 ( -12.892 -6.534 0.565) 14.464 3.405 ( -6.683 -1.769 1.362) 7.046 3.516 ( 2.304 -2.823 -2.094) 4.203 3.823 ( 3.710 3.247 -3.104) 5.826 4.028 ( -0.005 0.467 1.498) 1.569 4.163 ( 1.036 -1.057 -1.010) 1.792 4.576 ( 7.142 5.951 4.955) 10.535 5.470 ( 12.897 1.837 -7.831) 15.200 6.410 ( 0.391 0.186 1.383) 1.450 6.448 ( -1.585 -1.347 0.364) 2.111 8.881 ( -1.861 1.272 0.941) 2.443 9.003 ( -1.064 -0.750 -0.830) 1.544 9.567 ( 1.195 0.460 2.947) 3.213 10.169 ( -5.837 -8.095 -6.241) 11.771 ======================= Grid point 232 (38/96) ======================= q-point: ( 0.43 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -3.315 0.331 6.436) 7.247 2.641 ( 8.256 3.850 -1.912) 9.308 2.796 ( -6.610 15.298 1.815) 16.764 2.858 ( -0.324 -0.853 -0.449) 1.018 2.981 ( -3.934 4.673 2.900) 6.762 3.260 ( -8.090 -0.005 3.325) 8.747 3.527 ( 2.455 -3.551 -2.857) 5.177 3.866 ( 0.585 -0.059 -0.895) 1.071 4.051 ( 1.152 0.827 -0.296) 1.449 4.159 ( 0.201 -1.353 -4.991) 5.175 4.705 ( 2.615 2.447 6.089) 7.064 5.649 ( 7.269 -2.496 -7.655) 10.847 6.415 ( 0.109 -0.026 0.789) 0.797 6.424 ( -0.365 -0.380 0.574) 0.779 8.868 ( -1.455 1.875 0.896) 2.537 8.985 ( -0.380 -0.382 -0.769) 0.939 9.591 ( 0.469 0.966 2.075) 2.336 10.030 ( -1.116 -6.339 -4.680) 7.957 ======================= Grid point 242 (39/96) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 11.536 19.981 7.187) 24.166 1.761 ( 9.998 17.317 4.634) 20.526 2.666 ( 5.786 10.021 -9.060) 14.697 2.673 ( -2.767 -4.792 -12.016) 13.229 3.180 ( 13.666 23.670 3.687) 27.579 3.438 ( 0.123 0.213 5.167) 5.173 3.583 ( -0.057 -0.099 2.457) 2.459 3.745 ( 1.885 3.265 0.506) 3.804 3.895 ( 2.461 4.262 1.854) 5.259 3.922 ( 1.556 2.695 4.056) 5.112 4.536 ( -5.803 -10.051 0.451) 11.615 5.040 ( -0.589 -1.020 -5.468) 5.594 6.379 ( 0.440 0.761 3.046) 3.171 6.652 ( -4.123 -7.141 -1.242) 8.338 8.947 ( 0.166 0.288 1.004) 1.058 9.077 ( -1.279 -2.216 -0.946) 2.728 9.491 ( 1.195 2.070 4.322) 4.939 10.529 ( -3.139 -5.437 -13.243) 14.656 ======================= Grid point 243 (40/96) ======================= q-point: ( 0.21 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 8.920 12.605 3.556) 15.846 2.097 ( 13.374 18.001 4.304) 22.834 2.556 ( -5.377 -4.026 -4.627) 8.157 2.863 ( 3.335 13.267 -9.395) 16.595 3.400 ( 0.349 -0.246 3.091) 3.120 3.549 ( -1.800 -1.967 1.304) 2.968 3.595 ( 6.228 10.989 0.018) 12.631 3.651 ( -4.942 -5.238 -2.911) 7.767 3.989 ( 2.589 2.635 4.672) 5.956 4.058 ( 5.925 3.095 9.027) 11.233 4.429 ( -1.014 3.137 -2.755) 4.296 5.080 ( 6.050 0.599 -7.609) 9.740 6.394 ( 0.480 0.583 2.206) 2.331 6.531 ( -3.148 -4.318 -0.205) 5.348 8.946 ( -1.137 1.123 0.785) 1.780 9.038 ( -0.880 -1.746 -0.595) 2.044 9.521 ( 1.083 0.404 4.035) 4.198 10.380 ( -5.634 -8.923 -9.382) 14.120 ======================= Grid point 244 (41/96) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 1.792 5.706 2.277) 6.399 2.448 ( -1.287 -0.190 0.633) 1.447 2.487 ( 12.641 15.041 1.801) 19.730 3.028 ( -1.160 15.378 -7.469) 17.135 3.340 ( -8.462 -1.354 3.276) 9.175 3.470 ( -2.314 -4.608 -1.541) 5.381 3.487 ( -3.747 -0.722 2.093) 4.353 3.796 ( 3.995 4.682 -2.733) 6.734 4.034 ( 0.297 0.886 3.514) 3.636 4.119 ( 2.379 -1.681 2.350) 3.743 4.540 ( 4.678 7.992 1.628) 9.403 5.250 ( 12.279 -0.187 -7.392) 14.334 6.406 ( 0.371 0.301 1.425) 1.503 6.459 ( -1.697 -2.054 0.262) 2.677 8.932 ( -1.901 1.814 0.726) 2.726 9.012 ( -0.777 -0.869 -0.434) 1.244 9.544 ( 1.557 0.110 3.055) 3.431 10.177 ( -6.189 -10.574 -6.588) 13.911 ======================= Grid point 245 (42/96) ======================= q-point: ( 0.36 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( -5.571 1.003 4.500) 7.231 2.546 ( 6.594 2.455 -0.954) 7.101 2.803 ( 8.420 9.655 -1.052) 12.853 3.062 ( -7.297 4.570 1.031) 8.671 3.209 ( -10.232 13.814 1.135) 17.228 3.409 ( -4.934 2.337 2.530) 6.017 3.441 ( 0.111 -2.042 -1.728) 2.677 3.851 ( 0.774 -0.432 -1.580) 1.811 4.045 ( 0.498 0.996 0.557) 1.245 4.131 ( 1.151 -1.827 -1.162) 2.453 4.682 ( 3.788 4.616 3.775) 7.064 5.442 ( 11.748 -4.936 -7.009) 14.544 6.412 ( 0.201 0.063 0.808) 0.834 6.427 ( -0.641 -0.728 0.346) 1.029 8.923 ( -1.787 2.856 0.661) 3.433 8.991 ( -0.898 -0.490 -0.293) 1.065 9.581 ( 1.984 1.002 1.780) 2.847 9.983 ( -3.580 -10.403 -4.353) 11.832 ======================= Grid point 246 (43/96) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( -1.970 3.411 5.440) 6.717 2.636 ( 2.290 -3.967 -4.066) 6.124 2.878 ( -2.154 3.731 1.343) 4.512 3.074 ( -2.265 3.923 3.062) 5.467 3.163 ( -9.588 16.608 1.453) 19.232 3.381 ( -8.543 14.797 4.324) 17.625 3.429 ( 3.444 -5.966 -4.486) 8.221 3.849 ( 0.999 -1.731 -0.813) 2.158 4.059 ( -0.041 0.071 0.262) 0.274 4.129 ( 0.853 -1.478 -2.797) 3.277 4.740 ( -0.633 1.097 4.182) 4.370 5.522 ( 5.895 -10.211 -6.968) 13.696 6.414 ( 0.023 -0.040 0.422) 0.424 6.419 ( 0.078 -0.136 0.483) 0.508 8.924 ( -2.054 3.558 0.581) 4.149 8.978 ( 0.137 -0.238 -0.181) 0.329 9.612 ( -0.493 0.854 1.023) 1.421 9.889 ( 4.211 -7.294 -3.269) 9.035 ======================= Grid point 258 (44/96) ======================= q-point: ( 0.21 0.21 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 5.157 8.932 2.077) 10.521 2.449 ( 8.250 14.290 1.099) 16.537 2.471 ( -0.853 -1.477 0.783) 1.877 3.097 ( 5.015 8.686 -10.943) 14.844 3.445 ( 3.449 5.973 4.465) 8.216 3.472 ( -5.337 -9.244 -0.713) 10.697 3.510 ( -1.369 -2.372 2.489) 3.701 3.783 ( 3.297 5.711 -2.454) 7.037 4.036 ( 0.915 1.584 3.863) 4.274 4.077 ( 0.177 0.306 4.478) 4.492 4.552 ( 4.243 7.349 -0.199) 8.488 5.123 ( 2.129 3.688 -7.077) 8.259 6.404 ( 0.243 0.421 1.432) 1.512 6.464 ( -1.443 -2.500 0.219) 2.895 8.963 ( 0.240 0.415 0.535) 0.718 9.013 ( -0.374 -0.647 -0.216) 0.778 9.529 ( 0.317 0.549 3.175) 3.237 10.177 ( -6.454 -11.178 -6.732) 14.558 ======================= Grid point 259 (45/96) ======================= q-point: ( 0.29 0.21 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -5.609 1.399 2.660) 6.363 2.457 ( 5.621 0.373 0.438) 5.651 2.771 ( 8.499 13.200 -0.779) 15.718 3.171 ( -2.421 1.282 -3.742) 4.638 3.318 ( -1.272 -5.621 0.077) 5.764 3.460 ( -3.763 1.142 3.576) 5.315 3.623 ( 0.550 18.205 -0.369) 18.217 3.841 ( 0.254 0.663 -1.536) 1.692 4.052 ( 0.028 1.007 2.078) 2.309 4.092 ( 1.484 -0.679 1.392) 2.145 4.678 ( 2.699 5.673 1.434) 6.444 5.208 ( 7.339 -4.377 -6.194) 10.554 6.410 ( 0.163 0.176 0.753) 0.790 6.430 ( -0.651 -0.968 0.267) 1.196 8.965 ( -0.484 0.987 0.473) 1.196 9.008 ( -0.641 0.899 -0.149) 1.114 9.551 ( 1.801 0.609 1.955) 2.727 9.956 ( -5.834 -11.307 -4.255) 13.416 ======================= Grid point 260 (46/96) ======================= q-point: ( 0.36 0.21 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -4.230 3.131 3.896) 6.548 2.537 ( 4.504 -2.986 -1.263) 5.549 2.952 ( -0.080 5.894 -3.109) 6.664 3.134 ( -1.025 3.893 5.153) 6.539 3.304 ( 3.533 -5.100 -3.597) 7.172 3.398 ( -6.410 5.015 4.292) 9.202 3.769 ( -1.916 12.214 -1.578) 12.464 3.830 ( -6.952 9.977 -0.809) 12.187 4.063 ( -0.221 1.196 1.098) 1.639 4.104 ( 0.723 -0.716 0.041) 1.018 4.753 ( 1.020 2.459 1.955) 3.303 5.266 ( 9.213 -12.915 -5.808) 16.895 6.413 ( 0.082 0.061 0.336) 0.351 6.418 ( -0.177 -0.256 0.240) 0.394 8.971 ( 0.210 0.493 0.345) 0.637 9.002 ( -2.180 2.942 -0.074) 3.663 9.604 ( 2.955 1.207 0.589) 3.246 9.777 ( -1.956 -9.836 -2.134) 10.253 ======================= Grid point 273 (47/96) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( -0.086 -0.149 2.759) 2.764 2.456 ( -0.054 -0.094 0.468) 0.480 2.984 ( 4.392 7.607 -3.691) 9.528 3.177 ( -0.843 -1.460 -4.968) 5.246 3.229 ( -0.742 -1.286 6.543) 6.709 3.490 ( 1.252 2.169 4.802) 5.415 3.749 ( -2.120 -3.671 -0.889) 4.331 4.019 ( 3.927 6.801 -2.944) 8.387 4.093 ( 0.258 0.448 1.027) 1.149 4.127 ( 7.614 13.189 0.792) 15.249 4.758 ( 1.448 2.508 0.859) 3.021 5.075 ( -4.963 -8.595 -4.759) 11.007 6.413 ( 0.062 0.107 0.298) 0.323 6.418 ( -0.176 -0.306 0.172) 0.392 8.971 ( -0.007 -0.012 0.495) 0.495 9.042 ( 1.091 1.890 -0.528) 2.245 9.571 ( 0.901 1.561 0.926) 2.026 9.752 ( -5.061 -8.767 -1.933) 10.306 ======================= Grid point 274 (48/96) ======================= q-point: ( 0.36 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( -2.441 4.228 2.646) 5.553 2.457 ( 2.572 -4.455 0.685) 5.190 3.053 ( -2.568 4.447 -4.709) 6.967 3.155 ( 1.644 -2.847 -3.584) 4.863 3.233 ( 0.335 -0.581 6.626) 6.660 3.525 ( -3.910 6.772 4.041) 8.802 3.692 ( 3.455 -5.983 1.206) 7.014 4.051 ( -0.352 0.610 -0.372) 0.796 4.098 ( 0.034 -0.058 0.868) 0.871 4.340 ( -12.840 22.240 -4.256) 26.031 4.782 ( -0.400 0.694 0.627) 1.017 4.950 ( 9.851 -17.062 -3.348) 19.984 6.414 ( -0.018 0.032 0.141) 0.145 6.415 ( 0.024 -0.041 0.137) 0.145 8.970 ( 0.053 -0.092 0.520) 0.531 9.064 ( -1.275 2.209 -0.877) 2.697 9.622 ( 0.350 -0.606 -0.102) 0.707 9.626 ( 1.979 -3.429 -0.220) 3.965 ======================= Grid point 422 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 0.000 24.860) 24.860 1.087 ( 0.000 0.000 24.860) 24.860 1.719 ( 0.000 0.000 40.314) 40.314 1.979 ( 0.000 -0.000 -17.828) 17.828 1.979 ( -0.000 0.000 -17.828) 17.828 3.219 ( 0.000 -0.000 -31.389) 31.389 3.519 ( 0.000 -0.000 5.573) 5.573 3.519 ( -0.000 -0.000 5.573) 5.573 3.688 ( 0.000 0.000 -2.448) 2.448 3.688 ( -0.000 0.000 -2.448) 2.448 5.628 ( 0.000 -0.000 12.297) 12.297 6.032 ( 0.000 0.000 -6.662) 6.662 6.909 ( 0.000 0.000 6.427) 6.427 7.133 ( 0.000 0.000 -3.320) 3.320 8.995 ( 0.000 -0.000 3.019) 3.019 8.995 ( 0.000 -0.000 3.019) 3.019 9.138 ( -0.000 -0.000 -3.323) 3.323 9.138 ( 0.000 0.000 -3.323) 3.323 ======================= Grid point 423 (50/96) ======================= q-point: ( 0.07 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 6.107 3.526 24.517) 25.511 1.171 ( 7.196 4.154 23.038) 24.491 1.984 ( 20.564 11.873 31.789) 39.678 2.024 ( 3.857 2.227 -17.316) 17.879 2.088 ( 8.359 4.826 -18.981) 21.294 3.231 ( 2.571 1.484 -23.244) 23.433 3.521 ( 0.164 0.095 5.242) 5.246 3.586 ( 4.723 2.727 2.027) 5.818 3.680 ( -0.691 -0.399 -2.315) 2.449 3.756 ( 5.098 2.943 -3.002) 6.608 5.499 ( -10.993 -6.347 11.176) 16.913 5.804 ( -19.371 -11.184 -0.880) 22.385 6.652 ( -11.625 -6.712 13.399) 18.966 7.033 ( -7.593 -4.384 -5.159) 10.173 8.991 ( -0.307 -0.177 2.913) 2.935 9.129 ( -0.770 -0.444 -3.190) 3.311 9.249 ( 8.467 4.889 0.476) 9.789 9.462 ( 28.716 16.579 -14.755) 36.293 ======================= Grid point 424 (51/96) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 13.450 7.765 17.453) 23.363 1.401 ( 12.537 7.238 18.776) 23.709 2.145 ( 6.436 3.716 -15.635) 17.311 2.256 ( 5.841 3.372 -21.348) 22.388 2.550 ( 26.056 15.043 21.607) 37.041 3.401 ( 12.581 7.264 -12.344) 19.064 3.526 ( 0.197 0.114 4.310) 4.316 3.656 ( -1.376 -0.795 -1.925) 2.496 3.689 ( 3.707 2.140 1.648) 4.587 3.876 ( 4.909 2.834 -1.878) 5.971 5.158 ( -17.910 -10.341 8.333) 22.297 5.325 ( -18.900 -10.912 2.299) 21.945 6.506 ( -2.953 -1.705 8.883) 9.515 6.843 ( -8.250 -4.763 -5.856) 11.182 8.980 ( -0.652 -0.377 2.633) 2.739 9.104 ( -1.412 -0.815 -2.836) 3.271 9.455 ( 8.403 4.851 6.157) 11.491 9.986 ( 15.702 9.065 -22.009) 28.515 ======================= Grid point 425 (52/96) ======================= q-point: ( 0.21 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 15.746 9.091 10.439) 20.966 1.725 ( 15.509 8.954 13.788) 22.601 2.305 ( 7.335 4.235 -12.539) 15.132 2.345 ( 2.598 1.500 -17.686) 17.938 3.099 ( 20.516 11.845 13.210) 27.124 3.529 ( 0.044 0.025 2.892) 2.893 3.616 ( -2.143 -1.237 -1.286) 2.788 3.655 ( 1.349 0.779 -10.983) 11.093 3.838 ( 15.695 9.062 7.877) 19.761 3.982 ( 4.940 2.852 1.747) 5.965 4.735 ( -18.043 -10.417 5.986) 21.677 5.006 ( -8.745 -5.049 -6.060) 11.777 6.467 ( -0.944 -0.545 5.449) 5.557 6.675 ( -6.344 -3.663 -3.809) 8.257 8.961 ( -1.018 -0.588 2.281) 2.566 9.067 ( -1.779 -1.027 -2.395) 3.156 9.604 ( 4.527 2.614 8.952) 10.366 10.195 ( 3.646 2.105 -19.126) 19.584 ======================= Grid point 426 (53/96) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 13.041 7.529 6.635) 16.455 2.091 ( 16.182 9.343 8.918) 20.704 2.391 ( 1.521 0.878 -8.571) 8.749 2.469 ( 6.822 3.939 -8.034) 11.251 3.442 ( 9.820 5.670 1.504) 11.439 3.527 ( -0.299 -0.172 1.066) 1.120 3.556 ( -7.857 -4.536 -3.263) 9.641 3.557 ( -3.078 -1.777 -0.384) 3.575 4.095 ( 4.360 2.517 5.450) 7.420 4.246 ( 15.235 8.796 2.151) 17.723 4.384 ( -10.553 -6.093 8.237) 14.708 4.948 ( 4.100 2.367 -13.093) 13.923 6.453 ( -0.440 -0.254 3.272) 3.311 6.555 ( -4.177 -2.411 -1.452) 5.037 8.935 ( -1.279 -0.738 1.991) 2.478 9.026 ( -1.768 -1.021 -2.038) 2.884 9.666 ( 1.174 0.678 8.962) 9.063 10.194 ( -2.972 -1.716 -15.044) 15.431 ======================= Grid point 427 (54/96) ======================= q-point: ( 0.36 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 5.546 3.202 4.429) 7.787 2.425 ( 2.465 1.423 -0.773) 2.950 2.446 ( 14.465 8.351 4.526) 17.305 2.610 ( 5.523 3.189 -2.753) 6.946 3.341 ( -10.108 -5.836 2.033) 11.847 3.470 ( -4.376 -2.527 0.940) 5.140 3.520 ( -0.491 -0.283 -1.131) 1.265 3.603 ( 5.442 3.142 -7.924) 10.114 4.108 ( -3.454 -1.994 3.398) 5.240 4.177 ( -3.901 -2.252 -0.404) 4.522 4.609 ( 12.920 7.459 10.606) 18.305 5.156 ( 11.966 6.909 -13.180) 19.096 6.444 ( -0.306 -0.177 1.794) 1.829 6.481 ( -2.352 -1.358 -0.057) 2.716 8.905 ( -1.212 -0.700 1.831) 2.305 8.989 ( -1.410 -0.814 -1.856) 2.469 9.672 ( -0.316 -0.182 7.431) 7.440 10.092 ( -5.385 -3.109 -11.387) 12.974 ======================= Grid point 428 (55/96) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -1.412 -0.815 6.447) 6.650 2.525 ( 4.675 2.699 -3.023) 6.187 2.680 ( 4.102 2.369 2.848) 5.527 2.768 ( 9.661 5.578 -0.602) 11.171 3.132 ( -7.537 -4.352 9.803) 13.109 3.358 ( -5.177 -2.989 3.156) 6.760 3.509 ( -0.398 -0.230 -3.210) 3.242 3.710 ( 3.747 2.163 -12.016) 12.772 4.039 ( -1.420 -0.820 1.100) 1.974 4.108 ( -2.916 -1.683 -2.332) 4.096 4.840 ( 7.011 4.048 12.015) 14.488 5.403 ( 8.386 4.842 -12.972) 16.188 6.438 ( -0.315 -0.182 0.936) 1.004 6.444 ( -0.890 -0.514 0.459) 1.126 8.883 ( -0.731 -0.422 1.759) 1.951 8.963 ( -0.792 -0.457 -1.800) 2.019 9.663 ( -0.298 -0.172 5.584) 5.594 9.976 ( -4.169 -2.407 -8.452) 9.727 ======================= Grid point 429 (56/96) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 178 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 0.000 0.000 7.700) 7.700 2.587 ( 0.000 0.000 -7.659) 7.659 2.721 ( 0.000 0.000 4.521) 4.521 2.906 ( 0.000 0.000 -3.764) 3.764 3.036 ( 0.000 0.000 15.751) 15.751 3.278 ( 0.000 0.000 5.910) 5.910 3.504 ( 0.000 0.000 -4.140) 4.140 3.756 ( 0.000 0.000 -12.755) 12.755 4.043 ( 0.000 0.000 -2.335) 2.335 4.054 ( -0.000 -0.000 -0.505) 0.505 4.921 ( 0.000 0.000 12.539) 12.539 5.503 ( 0.000 0.000 -13.218) 13.218 6.431 ( 0.000 0.000 0.719) 0.719 6.438 ( 0.000 0.000 0.520) 0.520 8.874 ( 0.000 0.000 1.735) 1.735 8.954 ( 0.000 0.000 -1.790) 1.790 9.660 ( 0.000 0.000 4.698) 4.698 9.925 ( 0.000 0.000 -7.195) 7.195 ======================= Grid point 438 (57/96) ======================= q-point: ( 0.07 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 6.844 11.854 19.698) 23.988 1.328 ( 6.547 11.339 20.109) 23.996 2.109 ( 3.660 6.339 -15.602) 17.233 2.219 ( 4.048 7.011 -21.736) 23.195 2.391 ( 15.065 26.093 23.954) 38.492 3.329 ( 5.495 9.517 -14.338) 18.065 3.525 ( 0.140 0.242 4.719) 4.727 3.665 ( 2.493 4.319 0.835) 5.056 3.667 ( -0.492 -0.853 -2.138) 2.354 3.843 ( 2.903 5.028 -2.482) 6.314 5.265 ( -9.488 -16.434 9.047) 21.023 5.446 ( -12.243 -21.206 3.209) 24.696 6.528 ( -2.457 -4.256 10.168) 11.294 6.894 ( -4.913 -8.510 -6.019) 11.523 8.987 ( -0.196 -0.340 2.671) 2.700 9.111 ( -0.733 -1.270 -2.855) 3.210 9.400 ( 5.165 8.946 4.821) 11.399 9.877 ( 11.370 19.693 -21.716) 31.443 ======================= Grid point 439 (58/96) ======================= q-point: ( 0.14 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 11.806 13.779 12.516) 22.043 1.603 ( 11.127 12.848 15.731) 23.159 2.259 ( 5.437 7.719 -14.051) 16.928 2.326 ( 2.525 3.421 -20.278) 20.719 2.926 ( 17.751 21.131 16.372) 32.089 3.528 ( 0.042 0.298 3.706) 3.718 3.581 ( 7.385 6.535 -7.747) 12.540 3.659 ( 0.813 3.145 -5.829) 6.673 3.744 ( 4.294 4.774 6.926) 9.444 3.936 ( 3.487 3.095 0.147) 4.664 4.891 ( -14.343 -15.769 6.255) 22.215 5.081 ( -9.467 -12.291 -2.182) 15.666 6.476 ( -1.026 -1.214 6.470) 6.663 6.729 ( -5.374 -6.209 -4.688) 9.456 8.976 ( -0.789 -0.063 2.269) 2.403 9.081 ( -1.217 -1.441 -2.359) 3.020 9.558 ( 4.555 4.850 8.323) 10.656 10.149 ( 5.489 5.982 -20.535) 22.082 ======================= Grid point 440 (59/96) ======================= q-point: ( 0.21 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 12.072 12.096 7.898) 18.826 1.945 ( 13.462 12.966 10.990) 21.683 2.385 ( 1.248 2.537 -12.727) 13.037 2.436 ( 5.360 8.898 -11.225) 15.295 3.341 ( 10.423 10.734 6.486) 16.307 3.531 ( 0.051 0.800 2.809) 2.921 3.586 ( -2.310 -1.428 -1.369) 3.041 3.649 ( -4.926 -1.359 -4.479) 6.795 4.037 ( 6.119 4.595 4.603) 8.930 4.075 ( 15.124 11.849 5.034) 19.861 4.511 ( -13.094 -11.420 4.719) 18.004 4.908 ( -0.432 -4.143 -10.627) 11.414 6.457 ( -0.457 -0.513 4.033) 4.091 6.596 ( -4.171 -4.063 -2.296) 6.259 8.958 ( -1.455 0.239 1.899) 2.405 9.044 ( -1.492 -1.241 -1.898) 2.714 9.644 ( 2.143 1.169 9.193) 9.512 10.205 ( -0.599 -1.487 -16.626) 16.703 ======================= Grid point 441 (60/96) ======================= q-point: ( 0.29 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 8.126 7.746 5.068) 12.318 2.304 ( 13.526 11.804 6.485) 19.088 2.419 ( 0.438 1.960 -3.606) 4.128 2.613 ( 3.779 10.622 -7.078) 13.312 3.441 ( -4.471 -4.350 0.081) 6.238 3.482 ( -2.705 -2.034 -2.201) 4.037 3.539 ( -4.506 -0.251 1.193) 4.668 3.607 ( 2.150 6.308 -2.296) 7.049 4.125 ( 0.710 0.344 4.878) 4.942 4.243 ( -7.797 -5.030 1.002) 9.333 4.451 ( 14.389 8.957 8.901) 19.144 5.001 ( 11.046 2.871 -13.253) 17.490 6.446 ( -0.272 -0.392 2.332) 2.380 6.506 ( -2.636 -2.402 -0.518) 3.604 8.933 ( -1.862 0.527 1.695) 2.572 9.008 ( -1.513 -0.719 -1.625) 2.334 9.665 ( 0.499 -0.763 8.080) 8.132 10.128 ( -3.824 -4.985 -12.765) 14.227 ======================= Grid point 442 (61/96) ======================= q-point: ( 0.36 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( -0.621 0.995 4.691) 4.835 2.471 ( 4.141 2.745 -1.071) 5.082 2.635 ( 11.326 10.459 3.545) 15.819 2.764 ( 0.374 12.268 -1.981) 12.432 3.246 ( -9.910 -3.227 4.184) 11.230 3.446 ( -3.641 -0.756 1.025) 3.857 3.463 ( -0.952 -2.961 -1.433) 3.425 3.704 ( 2.057 5.166 -7.788) 9.569 4.071 ( -3.353 -1.224 2.217) 4.202 4.139 ( -2.618 -1.825 -1.262) 3.432 4.735 ( 10.162 5.073 10.379) 15.386 5.255 ( 12.789 2.695 -12.494) 18.081 6.439 ( -0.164 -0.410 1.209) 1.287 6.455 ( -1.318 -1.229 0.274) 1.823 8.908 ( -1.765 0.978 1.610) 2.582 8.979 ( -1.296 -0.166 -1.505) 1.993 9.659 ( 0.156 -1.006 6.061) 6.146 10.003 ( -3.880 -5.857 -9.311) 11.664 ======================= Grid point 443 (62/96) ======================= q-point: ( 0.43 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -1.585 0.135 7.017) 7.195 2.555 ( 2.937 0.188 -5.776) 6.482 2.844 ( -4.567 13.905 2.694) 14.882 2.899 ( 7.160 7.024 2.099) 10.247 3.068 ( -8.011 -1.778 7.326) 11.001 3.365 ( -5.903 3.955 6.810) 9.842 3.439 ( 2.749 -6.003 -5.880) 8.841 3.767 ( 0.587 2.452 -9.424) 9.755 4.042 ( 0.015 1.058 -0.157) 1.070 4.079 ( -2.584 -1.019 -1.997) 3.421 4.888 ( 4.150 0.747 11.409) 12.164 5.434 ( 6.772 -1.863 -12.698) 14.511 6.431 ( -0.228 -0.426 0.676) 0.830 6.436 ( -0.057 -0.399 0.489) 0.634 8.894 ( -1.322 1.561 1.546) 2.564 8.962 ( -0.705 0.282 -1.426) 1.616 9.656 ( 0.298 -0.457 4.326) 4.360 9.906 ( -0.658 -4.605 -6.884) 8.309 ======================= Grid point 453 (63/96) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 9.301 16.110 11.949) 22.110 1.893 ( 8.891 15.399 8.360) 19.649 2.389 ( 1.733 3.002 -14.565) 14.972 2.437 ( 5.724 9.914 -12.757) 17.141 3.306 ( 8.711 15.088 8.239) 19.272 3.538 ( 0.736 1.274 4.137) 4.391 3.597 ( -0.711 -1.232 -1.278) 1.912 3.686 ( -1.304 -2.259 -5.351) 5.953 3.990 ( 9.803 16.979 5.341) 20.320 4.009 ( 2.716 4.704 3.726) 6.586 4.573 ( -8.878 -15.376 3.815) 18.160 4.888 ( -3.627 -6.281 -8.841) 11.435 6.458 ( -0.395 -0.685 4.336) 4.408 6.612 ( -3.106 -5.379 -2.630) 6.745 8.975 ( -0.090 -0.156 1.697) 1.706 9.050 ( -0.926 -1.605 -1.635) 2.471 9.629 ( 1.268 2.197 9.204) 9.547 10.200 ( -0.406 -0.703 -17.229) 17.248 ======================= Grid point 454 (64/96) ======================= q-point: ( 0.21 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 7.625 10.881 5.631) 14.431 2.223 ( 10.991 14.751 7.873) 20.010 2.437 ( 0.474 2.445 -6.484) 6.946 2.643 ( 5.919 11.597 -11.315) 17.250 3.448 ( -0.052 1.568 1.893) 2.459 3.547 ( -4.067 -2.507 -2.303) 5.304 3.602 ( -3.043 -1.011 0.959) 3.346 3.623 ( 2.641 4.930 0.274) 5.600 4.106 ( 2.594 2.676 6.241) 7.269 4.291 ( 0.159 -3.094 12.455) 12.834 4.351 ( 4.004 7.569 -3.964) 9.436 4.868 ( 5.272 0.552 -12.588) 13.659 6.447 ( -0.293 -0.506 2.661) 2.724 6.522 ( -2.409 -3.333 -0.840) 4.197 8.968 ( -1.075 0.622 1.272) 1.778 9.020 ( -0.911 -1.037 -1.079) 1.752 9.648 ( 0.355 -0.616 8.375) 8.405 10.134 ( -3.198 -5.556 -13.535) 14.976 ======================= Grid point 455 (65/96) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 2.061 4.768 3.303) 6.156 2.447 ( 1.293 1.750 -0.983) 2.388 2.557 ( 10.294 12.245 5.121) 16.796 2.861 ( 4.870 12.920 -8.531) 16.230 3.387 ( -8.201 -0.873 1.466) 8.377 3.443 ( -3.061 -0.740 -1.123) 3.344 3.548 ( -3.233 1.369 3.677) 5.084 3.720 ( 1.890 4.633 -4.265) 6.575 4.114 ( -2.265 -1.000 3.496) 4.284 4.164 ( -3.153 -2.950 1.483) 4.565 4.617 ( 9.756 7.400 6.499) 13.863 5.049 ( 12.356 1.465 -11.556) 16.981 6.437 ( -0.222 -0.534 1.430) 1.543 6.464 ( -1.418 -1.820 0.072) 2.308 8.953 ( -1.682 1.352 1.161) 2.451 8.999 ( -1.004 -0.193 -0.870) 1.342 9.641 ( 0.334 -1.534 6.332) 6.524 10.002 ( -4.050 -7.591 -9.826) 13.061 ======================= Grid point 456 (66/96) ======================= q-point: ( 0.36 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( -2.861 1.134 5.240) 6.077 2.508 ( 3.027 0.804 -2.809) 4.207 2.825 ( 8.347 7.766 3.759) 12.005 3.047 ( 1.588 12.884 -3.102) 13.347 3.245 ( -9.019 4.101 2.516) 10.222 3.372 ( -3.899 -2.118 -3.070) 5.396 3.513 ( -4.870 5.891 5.792) 9.590 3.776 ( 0.804 1.802 -5.594) 5.931 4.065 ( -1.753 0.551 1.291) 2.246 4.109 ( -1.880 -0.887 -0.930) 2.278 4.805 ( 6.514 2.013 8.209) 10.671 5.249 ( 10.958 -3.530 -11.191) 16.055 6.429 ( -0.112 -0.517 0.698) 0.876 6.435 ( -0.502 -0.808 0.326) 1.006 8.942 ( -1.626 2.259 1.044) 2.973 8.981 ( -1.095 0.307 -0.675) 1.322 9.638 ( 0.963 -0.962 3.856) 4.090 9.868 ( -2.242 -7.507 -6.403) 10.118 ======================= Grid point 457 (67/96) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( -1.207 2.091 6.495) 6.929 2.540 ( 0.824 -1.428 -4.919) 5.188 2.949 ( 0.859 -1.488 5.940) 6.184 3.139 ( -4.838 8.380 2.725) 10.052 3.188 ( -10.388 17.992 0.810) 20.792 3.302 ( 3.809 -6.597 -7.725) 10.849 3.500 ( -5.516 9.554 6.902) 13.013 3.788 ( 0.133 -0.230 -5.328) 5.334 4.064 ( -0.390 0.676 0.183) 0.802 4.081 ( -0.837 1.449 -1.431) 2.202 4.872 ( 1.251 -2.167 8.624) 8.979 5.328 ( 5.041 -8.732 -11.349) 15.181 6.424 ( 0.146 -0.252 0.471) 0.554 6.428 ( 0.208 -0.361 0.352) 0.545 8.940 ( -1.653 2.863 0.894) 3.424 8.972 ( -0.359 0.622 -0.489) 0.869 9.647 ( 0.343 -0.595 2.434) 2.529 9.804 ( 3.045 -5.273 -4.649) 7.661 ======================= Grid point 469 (68/96) ======================= q-point: ( 0.21 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 3.829 6.632 3.100) 8.262 2.448 ( 0.850 1.473 -1.140) 2.047 2.531 ( 7.457 12.916 4.973) 15.722 2.871 ( 6.161 10.671 -10.767) 16.364 3.462 ( -2.997 -5.191 -0.007) 5.994 3.488 ( 1.747 3.025 0.134) 3.496 3.578 ( -0.276 -0.478 3.920) 3.959 3.728 ( 2.476 4.288 -2.911) 5.744 4.126 ( -0.298 -0.516 4.475) 4.515 4.177 ( -2.487 -4.307 4.005) 6.385 4.572 ( 5.864 10.156 3.125) 12.136 4.931 ( 3.065 5.308 -10.937) 12.537 6.436 ( -0.308 -0.534 1.515) 1.636 6.467 ( -1.247 -2.161 -0.009) 2.495 8.977 ( 0.129 0.223 0.801) 0.842 9.006 ( -0.216 -0.373 -0.472) 0.639 9.628 ( -0.676 -1.172 6.516) 6.655 9.998 ( -4.511 -7.814 -10.047) 13.503 ======================= Grid point 470 (69/96) ======================= q-point: ( 0.29 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -2.638 2.001 2.750) 4.304 2.464 ( 2.913 0.137 0.021) 2.916 2.781 ( 6.825 9.749 2.497) 12.159 3.039 ( 4.800 3.983 -7.898) 10.064 3.371 ( -3.950 -0.077 4.281) 5.825 3.532 ( -5.037 7.251 0.886) 8.873 3.609 ( 2.262 6.091 1.211) 6.610 3.789 ( 0.266 2.998 -3.562) 4.664 4.103 ( -1.610 0.295 2.440) 2.938 4.124 ( -1.001 -0.999 1.448) 2.024 4.733 ( 4.687 4.270 4.248) 7.632 5.042 ( 7.241 -2.377 -9.220) 11.962 6.427 ( -0.201 -0.482 0.718) 0.888 6.436 ( -0.629 -1.030 0.217) 1.226 8.978 ( -0.501 0.864 0.725) 1.235 9.003 ( -0.580 0.839 -0.388) 1.091 9.612 ( 0.433 -1.179 4.026) 4.217 9.843 ( -3.934 -8.045 -6.324) 10.964 ======================= Grid point 471 (70/96) ======================= q-point: ( 0.36 0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 588 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( -2.560 2.065 4.917) 5.915 2.505 ( 1.874 -1.007 -1.839) 2.812 2.922 ( 2.209 2.611 0.770) 3.506 3.126 ( 5.093 -3.396 -6.165) 8.688 3.337 ( -3.959 6.529 7.112) 10.435 3.489 ( -7.359 7.991 3.494) 11.412 3.722 ( -0.350 11.028 -2.421) 11.296 3.791 ( -4.435 4.399 -3.028) 6.941 4.090 ( -1.486 2.217 1.299) 2.968 4.109 ( -0.843 0.642 0.275) 1.094 4.817 ( 2.872 -0.517 4.508) 5.370 5.111 ( 7.932 -10.265 -8.615) 15.573 6.421 ( -0.031 -0.286 0.329) 0.437 6.423 ( -0.075 -0.399 0.216) 0.460 8.980 ( -0.177 0.743 0.538) 0.934 8.999 ( -1.570 2.203 -0.264) 2.718 9.624 ( 1.787 -0.433 1.440) 2.335 9.722 ( -1.050 -6.777 -2.966) 7.472 ======================= Grid point 484 (71/96) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -0.057 -0.099 3.209) 3.211 2.468 ( 0.245 0.424 0.512) 0.708 2.922 ( 2.526 4.375 -1.534) 5.279 3.054 ( -0.592 -1.025 -6.367) 6.476 3.409 ( 2.027 3.512 10.252) 11.025 3.606 ( 0.772 1.337 6.252) 6.440 3.708 ( 0.434 0.751 -3.326) 3.437 3.920 ( 5.174 8.962 -6.836) 12.403 4.119 ( 0.084 0.146 1.343) 1.354 4.143 ( 2.472 4.282 0.468) 4.967 4.788 ( 0.826 1.431 2.085) 2.660 4.956 ( -3.302 -5.719 -6.041) 8.950 6.420 ( -0.126 -0.218 0.292) 0.386 6.422 ( -0.230 -0.398 0.155) 0.485 8.985 ( 0.070 0.121 0.897) 0.908 9.027 ( 0.687 1.190 -0.932) 1.660 9.599 ( 0.012 0.021 1.819) 1.819 9.702 ( -3.386 -5.865 -2.811) 7.333 ======================= Grid point 485 (72/96) ======================= q-point: ( 0.36 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( -1.414 2.448 3.479) 4.483 2.474 ( 1.157 -2.003 0.743) 2.430 2.963 ( -1.193 2.067 -3.237) 4.022 3.038 ( 2.330 -4.035 -5.976) 7.578 3.460 ( -2.343 4.058 13.732) 14.510 3.608 ( -2.748 4.759 3.626) 6.584 3.708 ( 2.058 -3.565 0.274) 4.126 4.006 ( -2.563 4.439 -5.571) 7.571 4.121 ( -0.235 0.407 1.272) 1.356 4.222 ( -6.380 11.051 -5.858) 14.041 4.800 ( 0.428 -0.741 1.105) 1.398 4.878 ( 6.234 -10.797 -3.149) 12.859 6.418 ( 0.032 -0.055 0.150) 0.163 6.418 ( 0.066 -0.114 0.123) 0.180 8.986 ( -0.059 0.102 1.014) 1.021 9.040 ( -0.769 1.332 -1.379) 2.066 9.620 ( 0.423 -0.732 -0.102) 0.852 9.621 ( 1.299 -2.250 -0.198) 2.606 ======================= Grid point 633 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 0.000 -0.000 -21.946) 21.946 1.569 ( 0.000 0.000 -21.946) 21.946 1.569 ( 0.000 -0.000 21.946) 21.946 1.569 ( 0.000 0.000 21.946) 21.946 2.514 ( 0.000 -0.000 -36.951) 36.951 2.514 ( 0.000 0.000 36.951) 36.951 3.620 ( 0.000 0.000 -4.136) 4.136 3.620 ( 0.000 0.000 -4.136) 4.136 3.620 ( -0.000 0.000 4.136) 4.136 3.620 ( 0.000 -0.000 4.136) 4.136 5.860 ( 0.000 0.000 -10.041) 10.041 5.860 ( 0.000 0.000 10.041) 10.041 7.039 ( 0.000 0.000 -5.747) 5.747 7.039 ( 0.000 -0.000 5.747) 5.747 9.065 ( -0.000 -0.000 -3.662) 3.662 9.065 ( 0.000 -0.000 -3.662) 3.662 9.065 ( 0.000 0.000 3.662) 3.662 9.065 ( -0.000 -0.000 3.662) 3.662 ======================= Grid point 635 (74/96) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 5.047 2.914 -21.099) 21.889 1.628 ( 5.047 2.914 21.099) 21.889 1.646 ( 5.715 3.299 -23.259) 24.177 1.646 ( 5.715 3.299 23.259) 24.177 2.644 ( 11.543 6.664 -31.377) 34.090 2.644 ( 11.543 6.664 31.377) 34.090 3.616 ( -0.356 -0.205 -3.889) 3.911 3.616 ( -0.356 -0.205 3.889) 3.911 3.676 ( 4.436 2.561 -4.632) 6.906 3.676 ( 4.436 2.561 4.632) 6.906 5.700 ( -13.603 -7.854 -8.065) 17.657 5.700 ( -13.603 -7.854 8.065) 17.657 6.886 ( -9.983 -5.764 -9.260) 14.786 6.886 ( -9.983 -5.764 9.260) 14.786 9.059 ( -0.525 -0.303 -3.522) 3.574 9.059 ( -0.525 -0.303 3.522) 3.574 9.289 ( 15.971 9.221 -4.072) 18.886 9.289 ( 15.971 9.221 4.072) 18.886 ======================= Grid point 637 (75/96) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 8.935 5.159 -18.598) 21.268 1.790 ( 8.935 5.159 18.598) 21.268 1.797 ( 7.536 4.351 -22.331) 23.966 1.797 ( 7.536 4.351 22.331) 23.966 3.010 ( 18.784 10.845 -22.044) 30.925 3.010 ( 18.784 10.845 22.044) 30.925 3.604 ( -0.749 -0.432 -3.197) 3.312 3.604 ( -0.749 -0.432 3.197) 3.312 3.797 ( 5.821 3.361 -5.491) 8.679 3.797 ( 5.821 3.361 5.491) 8.679 5.296 ( -19.921 -11.502 -4.629) 23.464 5.296 ( -19.921 -11.502 4.629) 23.464 6.692 ( -6.495 -3.750 -8.621) 11.426 6.692 ( -6.495 -3.750 8.621) 11.426 9.041 ( -1.010 -0.583 -3.153) 3.362 9.041 ( -1.010 -0.583 3.153) 3.362 9.639 ( 12.854 7.421 -12.355) 19.312 9.639 ( 12.854 7.421 12.355) 19.312 ======================= Grid point 639 (76/96) ======================= q-point: ( 0.21 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 9.613 5.550 -15.783) 19.296 1.994 ( 9.613 5.550 15.783) 19.296 2.022 ( 11.142 6.433 -14.621) 19.475 2.022 ( 11.142 6.433 14.621) 19.475 3.388 ( 11.477 6.627 -14.218) 19.437 3.388 ( 11.477 6.627 14.218) 19.437 3.581 ( -1.251 -0.722 -2.141) 2.583 3.581 ( -1.251 -0.722 2.141) 2.583 3.964 ( 9.938 5.738 -3.688) 12.054 3.964 ( 9.938 5.738 3.688) 12.054 4.870 ( -16.066 -9.276 -6.927) 19.802 4.870 ( -16.066 -9.276 6.927) 19.802 6.580 ( -3.683 -2.127 -5.281) 6.780 6.580 ( -3.683 -2.127 5.281) 6.780 9.013 ( -1.378 -0.796 -2.694) 3.129 9.013 ( -1.378 -0.796 2.694) 3.129 9.845 ( 5.254 3.034 -14.579) 15.791 9.845 ( 5.254 3.034 14.579) 15.791 ======================= Grid point 641 (77/96) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 8.968 5.177 -8.376) 13.319 2.214 ( 8.968 5.177 8.376) 13.319 2.285 ( 11.597 6.696 -9.582) 16.466 2.285 ( 11.597 6.696 9.582) 16.466 3.490 ( -0.791 -0.456 -3.021) 3.156 3.490 ( -0.791 -0.456 3.021) 3.156 3.545 ( -1.917 -1.107 -0.742) 2.335 3.545 ( -1.917 -1.107 0.742) 2.335 4.196 ( 5.327 3.076 -4.253) 7.479 4.196 ( 5.327 3.076 4.253) 7.479 4.655 ( 0.703 0.406 -14.891) 14.913 4.655 ( 0.703 0.406 14.891) 14.913 6.514 ( -2.276 -1.314 -2.562) 3.670 6.514 ( -2.276 -1.314 2.562) 3.670 8.980 ( -1.512 -0.873 -2.322) 2.905 8.980 ( -1.512 -0.873 2.322) 2.905 9.896 ( -0.206 -0.119 -13.308) 13.310 9.896 ( -0.206 -0.119 13.308) 13.310 ======================= Grid point 643 (78/96) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 4.665 2.693 -3.884) 6.641 2.374 ( 4.665 2.693 3.884) 6.641 2.538 ( 10.265 5.927 -4.182) 12.569 2.538 ( 10.265 5.927 4.182) 12.569 3.440 ( -2.281 -1.317 -7.133) 7.604 3.440 ( -2.281 -1.317 7.133) 7.604 3.494 ( -2.589 -1.495 -1.310) 3.264 3.494 ( -2.589 -1.495 1.310) 3.264 4.157 ( -4.656 -2.688 -1.540) 5.593 4.157 ( -4.656 -2.688 1.540) 5.593 4.870 ( 12.817 7.400 -14.060) 20.413 4.870 ( 12.817 7.400 14.060) 20.413 6.472 ( -1.403 -0.810 -0.891) 1.849 6.472 ( -1.403 -0.810 0.891) 1.849 8.947 ( -1.312 -0.757 -2.130) 2.613 8.947 ( -1.312 -0.757 2.130) 2.613 9.860 ( -2.486 -1.435 -10.639) 11.019 9.860 ( -2.486 -1.435 10.639) 11.019 ======================= Grid point 645 (79/96) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 0.702 0.405 -5.633) 5.691 2.430 ( 0.702 0.405 5.633) 5.691 2.736 ( 6.676 3.855 -2.344) 8.058 2.736 ( 6.676 3.855 2.344) 8.058 3.410 ( -0.437 -0.252 -15.705) 15.713 3.410 ( -0.437 -0.252 15.705) 15.713 3.433 ( -2.435 -1.406 -3.960) 4.857 3.433 ( -2.435 -1.406 3.960) 4.857 4.069 ( -2.657 -1.534 -1.672) 3.494 4.069 ( -2.657 -1.534 1.672) 3.494 5.116 ( 7.864 4.540 -14.371) 16.999 5.116 ( 7.864 4.540 14.371) 16.999 6.449 ( -0.673 -0.389 -0.114) 0.786 6.449 ( -0.673 -0.389 0.114) 0.786 8.923 ( -0.767 -0.443 -2.064) 2.246 8.923 ( -0.767 -0.443 2.064) 2.246 9.804 ( -2.053 -1.185 -7.929) 8.276 9.804 ( -2.053 -1.185 7.929) 8.276 ======================= Grid point 647 (80/96) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 0.000 0.000 -7.221) 7.221 2.433 ( 0.000 0.000 7.221) 7.221 2.818 ( 0.000 0.000 -4.718) 4.718 2.818 ( 0.000 0.000 4.718) 4.718 3.401 ( 0.000 0.000 -5.751) 5.751 3.401 ( 0.000 0.000 5.751) 5.751 3.408 ( 0.000 0.000 -19.129) 19.129 3.408 ( 0.000 0.000 19.129) 19.129 4.039 ( 0.000 0.000 -0.751) 0.751 4.039 ( 0.000 0.000 0.751) 0.751 5.208 ( 0.000 0.000 -14.870) 14.870 5.208 ( 0.000 0.000 14.870) 14.870 6.441 ( 0.000 0.000 -0.213) 0.213 6.441 ( 0.000 0.000 0.213) 0.213 8.914 ( 0.000 0.000 -2.049) 2.049 8.914 ( 0.000 0.000 2.049) 2.049 9.778 ( 0.000 0.000 -6.689) 6.689 9.778 ( 0.000 0.000 6.689) 6.689 ======================= Grid point 665 (81/96) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 4.456 7.718 -11.359) 14.438 1.736 ( 4.456 7.718 11.359) 14.438 1.756 ( 4.344 7.525 -15.046) 17.374 1.756 ( 4.344 7.525 15.046) 17.374 2.897 ( 10.360 17.944 -24.203) 31.860 2.897 ( 10.360 17.944 24.203) 31.860 3.610 ( -0.263 -0.456 -3.457) 3.497 3.610 ( -0.263 -0.456 3.457) 3.497 3.760 ( 3.100 5.370 -5.264) 8.134 3.760 ( 3.100 5.370 5.264) 8.134 5.417 ( -11.190 -19.382 -5.139) 22.963 5.417 ( -11.190 -19.382 5.139) 22.963 6.735 ( -4.391 -7.605 -9.330) 12.813 6.735 ( -4.391 -7.605 9.330) 12.813 9.048 ( -0.450 -0.779 -3.181) 3.306 9.048 ( -0.450 -0.779 3.181) 3.306 9.554 ( 8.402 14.552 -10.776) 19.962 9.554 ( 8.402 14.552 10.776) 19.962 ======================= Grid point 667 (82/96) ======================= q-point: ( 0.14 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 7.223 8.139 -12.647) 16.684 1.915 ( 7.223 8.139 12.647) 16.684 1.945 ( 7.529 9.708 -10.668) 16.271 1.945 ( 7.529 9.708 10.668) 16.271 3.278 ( 12.274 14.521 -17.137) 25.597 3.278 ( 12.274 14.521 17.137) 25.597 3.598 ( -0.808 -0.126 -2.744) 2.863 3.598 ( -0.808 -0.126 2.744) 2.863 3.884 ( 5.802 5.658 -5.109) 9.580 3.884 ( 5.802 5.658 5.109) 9.580 5.007 ( -13.973 -16.364 -4.860) 22.060 5.007 ( -13.973 -16.364 4.860) 22.060 6.613 ( -3.369 -3.902 -6.469) 8.272 6.613 ( -3.369 -3.902 6.469) 8.272 9.028 ( -0.997 -0.709 -2.662) 2.930 9.028 ( -0.997 -0.709 2.662) 2.930 9.788 ( 5.972 6.488 -14.354) 16.846 9.788 ( 5.972 6.488 14.354) 16.846 ======================= Grid point 669 (83/96) ======================= q-point: ( 0.21 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 8.021 8.313 -11.152) 16.056 2.134 ( 8.021 8.313 11.152) 16.056 2.190 ( 9.344 10.237 -12.307) 18.535 2.190 ( 9.344 10.237 12.307) 18.535 3.487 ( 1.382 2.324 -7.026) 7.528 3.487 ( 1.382 2.324 7.026) 7.528 3.584 ( -1.340 1.420 -1.998) 2.794 3.584 ( -1.340 1.420 1.998) 2.794 4.106 ( 10.367 8.287 -1.576) 13.365 4.106 ( 10.367 8.287 1.576) 13.365 4.679 ( -7.362 -8.814 -10.799) 15.764 4.679 ( -7.362 -8.814 10.799) 15.764 6.536 ( -2.271 -2.243 -3.516) 4.749 6.536 ( -2.271 -2.243 3.516) 4.749 9.001 ( -1.475 -0.451 -2.184) 2.674 9.001 ( -1.475 -0.451 2.184) 2.674 9.883 ( 1.516 0.539 -14.059) 14.151 9.883 ( 1.516 0.539 14.059) 14.151 ======================= Grid point 671 (84/96) ======================= q-point: ( 0.29 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 5.464 5.269 -4.998) 9.089 2.323 ( 5.464 5.269 4.998) 9.089 2.458 ( 9.443 10.766 -7.624) 16.223 2.458 ( 9.443 10.766 7.624) 16.223 3.449 ( -3.303 -2.677 -0.977) 4.362 3.449 ( -3.303 -2.677 0.977) 4.362 3.568 ( -2.892 2.631 -1.602) 4.226 3.568 ( -2.892 2.631 1.602) 4.226 4.207 ( -3.352 -1.500 -3.217) 4.882 4.207 ( -3.352 -1.500 3.217) 4.882 4.710 ( 12.027 4.673 -14.448) 19.371 4.710 ( 12.027 4.673 14.448) 19.371 6.486 ( -1.489 -1.434 -1.477) 2.541 6.486 ( -1.489 -1.434 1.477) 2.541 8.971 ( -1.704 -0.039 -1.916) 2.564 8.971 ( -1.704 -0.039 1.916) 2.564 9.870 ( -1.244 -2.516 -11.738) 12.069 9.870 ( -1.244 -2.516 11.738) 12.069 ======================= Grid point 673 (85/96) ======================= q-point: ( 0.36 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 1.688 1.403 -3.974) 4.540 2.415 ( 1.688 1.403 3.974) 4.540 2.711 ( 6.858 11.420 -3.334) 13.732 2.711 ( 6.858 11.420 3.334) 13.732 3.358 ( -2.715 -4.734 -5.884) 8.025 3.358 ( -2.715 -4.734 5.884) 8.025 3.548 ( -3.461 4.717 -6.390) 8.664 3.548 ( -3.461 4.717 6.390) 8.664 4.110 ( -4.023 -1.868 -1.574) 4.706 4.110 ( -4.023 -1.868 1.574) 4.706 4.984 ( 12.032 3.789 -13.319) 18.345 4.984 ( 12.032 3.789 13.319) 18.345 6.455 ( -0.816 -0.920 -0.371) 1.284 6.455 ( -0.816 -0.920 0.371) 1.284 8.944 ( -1.564 0.477 -1.812) 2.441 8.944 ( -1.564 0.477 1.812) 2.441 9.813 ( -1.635 -3.241 -8.716) 9.442 9.813 ( -1.635 -3.241 8.716) 9.442 ======================= Grid point 675 (86/96) ======================= q-point: ( 0.43 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 0.040 -0.026 -6.246) 6.247 2.430 ( 0.040 -0.026 6.246) 6.247 2.895 ( -0.078 11.947 -1.909) 12.099 2.895 ( -0.078 11.947 1.909) 12.099 3.273 ( 0.755 -7.856 -10.344) 13.011 3.273 ( 0.755 -7.856 10.344) 13.011 3.543 ( -3.642 6.180 -10.561) 12.767 3.543 ( -3.642 6.180 10.561) 12.767 4.052 ( -1.579 -0.070 -0.961) 1.850 4.052 ( -1.579 -0.070 0.961) 1.850 5.154 ( 5.682 -0.843 -13.983) 15.117 5.154 ( 5.682 -0.843 13.983) 15.117 6.440 ( -0.149 -0.494 -0.142) 0.535 6.440 ( -0.149 -0.494 0.142) 0.535 8.929 ( -1.061 1.008 -1.741) 2.274 8.929 ( -1.061 1.008 1.741) 2.274 9.767 ( -0.107 -2.453 -6.329) 6.788 9.767 ( -0.107 -2.453 6.329) 6.788 ======================= Grid point 695 (87/96) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 6.086 10.542 -11.915) 17.033 2.106 ( 6.086 10.542 11.915) 17.033 2.162 ( 6.946 12.032 -13.202) 19.165 2.162 ( 6.946 12.032 13.202) 19.165 3.489 ( 2.755 4.772 -8.680) 10.281 3.489 ( 2.755 4.772 8.680) 10.281 3.605 ( 0.599 1.038 -2.623) 2.884 3.605 ( 0.599 1.038 2.623) 2.884 4.050 ( 6.671 11.555 -0.177) 13.343 4.050 ( 6.671 11.555 0.177) 13.343 4.703 ( -7.569 -13.110 -8.444) 17.334 4.703 ( -7.569 -13.110 8.444) 17.334 6.545 ( -1.721 -2.982 -3.905) 5.206 6.545 ( -1.721 -2.982 3.905) 5.206 9.013 ( -0.484 -0.839 -1.910) 2.141 9.013 ( -0.484 -0.839 1.910) 2.141 9.870 ( 0.984 1.705 -14.275) 14.410 9.870 ( 0.984 1.705 14.275) 14.410 ======================= Grid point 697 (88/96) ======================= q-point: ( 0.21 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 4.943 7.426 -6.294) 10.918 2.297 ( 4.943 7.426 6.294) 10.918 2.418 ( 8.593 12.575 -10.181) 18.320 2.418 ( 8.593 12.575 10.181) 18.320 3.492 ( -2.626 -0.870 -2.519) 3.741 3.492 ( -2.626 -0.870 2.519) 3.741 3.622 ( -0.600 1.913 -0.646) 2.107 3.622 ( -0.600 1.913 0.646) 2.107 4.234 ( 0.743 2.275 -6.054) 6.510 4.234 ( 0.743 2.275 6.054) 6.510 4.585 ( 4.978 1.291 -14.467) 15.354 4.585 ( 4.978 1.291 14.467) 15.354 6.494 ( -1.367 -1.944 -1.866) 3.021 6.494 ( -1.367 -1.944 1.866) 3.021 8.995 ( -0.986 -0.154 -1.346) 1.676 8.995 ( -0.986 -0.154 1.346) 1.676 9.862 ( -1.034 -2.557 -12.289) 12.595 9.862 ( -1.034 -2.557 12.289) 12.595 ======================= Grid point 699 (89/96) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 1.864 3.153 -2.806) 4.614 2.407 ( 1.864 3.153 2.806) 4.614 2.691 ( 8.772 11.911 -7.710) 16.682 2.691 ( 8.772 11.911 7.710) 16.682 3.416 ( -5.373 -0.110 -1.479) 5.574 3.416 ( -5.373 -0.110 1.479) 5.574 3.631 ( -1.322 3.482 -4.294) 5.684 3.631 ( -1.322 3.482 4.294) 5.684 4.165 ( -4.434 -2.203 -1.371) 5.138 4.165 ( -4.434 -2.203 1.371) 5.138 4.806 ( 12.183 4.259 -11.328) 17.173 4.806 ( 12.183 4.259 11.328) 17.173 6.459 ( -0.903 -1.309 -0.639) 1.714 6.459 ( -0.903 -1.309 0.639) 1.714 8.977 ( -1.347 0.636 -1.178) 1.899 8.977 ( -1.347 0.636 1.178) 1.899 9.801 ( -1.632 -4.241 -9.173) 10.237 9.801 ( -1.632 -4.241 9.173) 10.237 ======================= Grid point 701 (90/96) ======================= q-point: ( 0.36 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( -0.196 1.005 -4.047) 4.175 2.437 ( -0.196 1.005 4.047) 4.175 2.941 ( 7.950 9.119 -6.476) 13.722 2.941 ( 7.950 9.119 6.476) 13.722 3.308 ( -8.322 1.785 -3.263) 9.115 3.308 ( -8.322 1.785 3.263) 9.115 3.644 ( -1.931 4.563 -6.721) 8.350 3.644 ( -1.931 4.563 6.721) 8.350 4.090 ( -2.761 -0.056 -1.036) 2.950 4.090 ( -2.761 -0.056 1.036) 2.950 5.011 ( 9.192 -1.169 -11.411) 14.699 5.011 ( 9.192 -1.169 11.411) 14.699 6.438 ( -0.350 -0.802 -0.121) 0.883 6.438 ( -0.350 -0.802 0.121) 0.883 8.963 ( -1.370 1.338 -1.012) 2.166 8.963 ( -1.370 1.338 1.012) 2.166 9.739 ( -0.556 -4.007 -5.817) 7.086 9.739 ( -0.556 -4.007 5.817) 7.086 ======================= Grid point 703 (91/96) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( -0.467 0.808 -5.219) 5.301 2.438 ( -0.467 0.808 5.219) 5.301 3.109 ( 3.021 -5.233 -8.420) 10.364 3.109 ( 3.021 -5.233 8.420) 10.364 3.191 ( -8.016 13.884 -0.198) 16.033 3.191 ( -8.016 13.884 0.198) 16.033 3.651 ( -2.626 4.549 -7.450) 9.116 3.651 ( -2.626 4.549 7.450) 9.116 4.067 ( -0.880 1.524 -0.193) 1.770 4.067 ( -0.880 1.524 0.193) 1.770 5.085 ( 3.439 -5.957 -11.720) 13.590 5.085 ( 3.439 -5.957 11.720) 13.590 6.431 ( 0.231 -0.399 -0.119) 0.476 6.431 ( 0.231 -0.399 0.119) 0.476 8.958 ( -1.032 1.788 -0.818) 2.220 8.958 ( -1.032 1.788 0.818) 2.220 9.713 ( 1.615 -2.798 -3.990) 5.133 9.713 ( 1.615 -2.798 3.990) 5.133 ======================= Grid point 727 (92/96) ======================= q-point: ( 0.21 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 2.133 3.695 -2.637) 5.016 2.408 ( 2.133 3.695 2.637) 5.016 2.670 ( 7.132 12.353 -8.500) 16.604 2.670 ( 7.132 12.353 8.500) 16.604 3.474 ( -0.415 -0.719 -0.988) 1.290 3.474 ( -0.415 -0.719 0.988) 1.290 3.660 ( 1.123 1.945 -3.811) 4.423 3.660 ( 1.123 1.945 3.811) 4.423 4.198 ( -2.116 -3.665 -1.877) 4.630 4.198 ( -2.116 -3.665 1.877) 4.630 4.709 ( 4.918 8.518 -9.774) 13.866 4.709 ( 4.918 8.518 9.774) 13.866 6.460 ( -0.861 -1.491 -0.744) 1.876 6.460 ( -0.861 -1.491 0.744) 1.876 8.993 ( -0.031 -0.053 -0.726) 0.729 8.993 ( -0.031 -0.053 0.726) 0.729 9.793 ( -2.365 -4.097 -9.394) 10.518 9.793 ( -2.365 -4.097 9.394) 10.518 ======================= Grid point 729 (93/96) ======================= q-point: ( 0.29 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 0.255 1.364 -1.415) 1.981 2.450 ( 0.255 1.364 1.415) 1.981 2.881 ( 6.121 6.333 -6.857) 11.162 2.881 ( 6.121 6.333 6.857) 11.162 3.469 ( -3.017 5.701 -4.784) 8.030 3.469 ( -3.017 5.701 4.784) 8.030 3.697 ( 0.191 3.055 -5.173) 6.010 3.697 ( 0.191 3.055 5.173) 6.010 4.136 ( -2.351 -0.517 -0.525) 2.463 4.136 ( -2.351 -0.517 0.525) 2.463 4.860 ( 6.518 0.975 -7.960) 10.334 4.860 ( 6.518 0.975 7.960) 10.334 6.436 ( -0.496 -0.919 -0.208) 1.065 6.436 ( -0.496 -0.919 0.208) 1.065 8.992 ( -0.532 0.807 -0.654) 1.167 8.992 ( -0.532 0.807 0.654) 1.167 9.715 ( -1.614 -4.245 -5.857) 7.412 9.715 ( -1.614 -4.245 5.857) 7.412 ======================= Grid point 731 (94/96) ======================= q-point: ( 0.36 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -0.517 0.997 -3.073) 3.272 2.457 ( -0.517 0.997 3.073) 3.272 2.992 ( 4.247 -1.955 -5.711) 7.380 2.992 ( 4.247 -1.955 5.711) 7.380 3.479 ( -6.631 12.480 -5.014) 14.995 3.479 ( -6.631 12.480 5.014) 14.995 3.721 ( -1.183 3.376 -2.825) 4.559 3.721 ( -1.183 3.376 2.825) 4.559 4.108 ( -1.764 1.818 -0.427) 2.568 4.108 ( -1.764 1.818 0.427) 2.568 4.941 ( 5.548 -5.514 -7.468) 10.814 4.941 ( 5.548 -5.514 7.468) 10.814 6.425 ( -0.054 -0.454 -0.063) 0.461 6.425 ( -0.054 -0.454 0.063) 0.461 8.991 ( -0.816 1.345 -0.486) 1.647 8.991 ( -0.816 1.345 0.486) 1.647 9.664 ( 0.304 -3.246 -2.454) 4.080 9.664 ( 0.304 -3.246 2.454) 4.080 ======================= Grid point 757 (95/96) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( 0.301 0.521 -0.885) 1.071 2.467 ( 0.301 0.521 0.885) 1.071 2.944 ( 0.508 0.880 -3.665) 3.803 2.944 ( 0.508 0.880 3.665) 3.803 3.602 ( 3.380 5.855 -7.411) 10.031 3.602 ( 3.380 5.855 7.411) 10.031 3.754 ( 1.697 2.940 -8.372) 9.034 3.754 ( 1.697 2.940 8.372) 9.034 4.141 ( 0.405 0.701 -0.660) 1.045 4.141 ( 0.405 0.701 0.660) 1.045 4.850 ( -0.857 -1.485 -4.120) 4.462 4.850 ( -0.857 -1.485 4.120) 4.462 6.423 ( -0.234 -0.405 -0.059) 0.472 6.423 ( -0.234 -0.405 0.059) 0.472 9.006 ( 0.294 0.509 -1.074) 1.224 9.006 ( 0.294 0.509 1.074) 1.224 9.645 ( -1.488 -2.577 -2.579) 3.937 9.645 ( -1.488 -2.577 2.579) 3.937 ======================= Grid point 759 (96/96) ======================= q-point: ( 0.36 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.65e-08 4.65e-08 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( -0.271 0.469 -1.244) 1.357 2.472 ( -0.271 0.469 1.244) 1.357 2.948 ( 0.868 -1.504 -2.089) 2.716 2.948 ( 0.868 -1.504 2.089) 2.716 3.658 ( -2.255 3.907 -0.081) 4.512 3.658 ( -2.255 3.907 0.081) 4.512 3.795 ( -2.095 3.629 -12.587) 13.266 3.795 ( -2.095 3.629 12.587) 13.266 4.150 ( -1.051 1.821 -1.780) 2.755 4.150 ( -1.051 1.821 1.780) 2.755 4.829 ( 2.460 -4.261 -1.763) 5.226 4.829 ( 2.460 -4.261 1.763) 5.226 6.419 ( 0.071 -0.123 -0.021) 0.144 6.419 ( 0.071 -0.123 0.021) 0.144 9.011 ( -0.320 0.553 -1.373) 1.514 9.011 ( -0.320 0.553 1.373) 1.514 9.619 ( 0.714 -1.237 -0.026) 1.429 9.619 ( 0.714 -1.237 0.026) 1.429 =================== 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 3/21168 10.0 1500.319 1500.319 1527.908 0.000 0.000 0.000 3/21168 20.0 260.949 260.949 245.575 0.000 0.000 0.000 3/21168 30.0 92.277 92.277 84.099 0.000 0.000 0.000 3/21168 40.0 55.499 55.499 49.888 0.000 -0.000 0.000 3/21168 50.0 40.410 40.410 35.721 0.000 -0.000 0.000 3/21168 60.0 32.039 32.039 27.941 0.000 -0.000 0.000 3/21168 70.0 26.632 26.632 23.011 0.000 -0.000 0.000 3/21168 80.0 22.823 22.823 19.604 0.000 -0.000 0.000 3/21168 90.0 19.986 19.986 17.108 0.000 -0.000 0.000 3/21168 100.0 17.789 17.789 15.200 0.000 -0.000 0.000 3/21168 110.0 16.038 16.038 13.693 0.000 -0.000 0.000 3/21168 120.0 14.608 14.608 12.471 0.000 -0.000 0.000 3/21168 130.0 13.419 13.419 11.460 0.000 -0.000 0.000 3/21168 140.0 12.414 12.414 10.608 0.000 -0.000 0.000 3/21168 150.0 11.553 11.553 9.879 0.000 -0.000 0.000 3/21168 160.0 10.807 10.807 9.249 0.000 0.000 0.000 3/21168 170.0 10.154 10.154 8.697 0.000 0.000 0.000 3/21168 180.0 9.577 9.577 8.209 0.000 0.000 0.000 3/21168 190.0 9.064 9.064 7.776 0.000 0.000 0.000 3/21168 200.0 8.604 8.604 7.387 0.000 0.000 0.000 3/21168 210.0 8.190 8.190 7.036 0.000 0.000 0.000 3/21168 220.0 7.815 7.815 6.718 0.000 0.000 0.000 3/21168 230.0 7.473 7.473 6.428 0.000 0.000 0.000 3/21168 240.0 7.161 7.161 6.163 0.000 0.000 0.000 3/21168 250.0 6.874 6.874 5.919 0.000 0.000 0.000 3/21168 260.0 6.610 6.610 5.694 0.000 0.000 0.000 3/21168 270.0 6.365 6.365 5.486 0.000 0.000 0.000 3/21168 280.0 6.138 6.138 5.292 0.000 0.000 0.000 3/21168 290.0 5.928 5.928 5.113 0.000 0.000 0.000 3/21168 300.0 5.731 5.731 4.945 0.000 0.000 0.000 3/21168 310.0 5.547 5.547 4.787 0.000 0.000 0.000 3/21168 320.0 5.375 5.375 4.640 0.000 0.000 0.000 3/21168 330.0 5.213 5.213 4.502 0.000 0.000 0.000 3/21168 340.0 5.061 5.061 4.371 0.000 0.000 0.000 3/21168 350.0 4.918 4.918 4.248 0.000 0.000 0.000 3/21168 360.0 4.782 4.782 4.132 0.000 0.000 0.000 3/21168 370.0 4.654 4.654 4.022 0.000 0.000 0.000 3/21168 380.0 4.533 4.533 3.918 0.000 0.000 0.000 3/21168 390.0 4.418 4.418 3.819 0.000 0.000 0.000 3/21168 400.0 4.308 4.308 3.725 0.000 0.000 0.000 3/21168 410.0 4.204 4.204 3.636 0.000 0.000 0.000 3/21168 420.0 4.105 4.105 3.551 0.000 0.000 0.000 3/21168 430.0 4.011 4.011 3.469 0.000 0.000 0.000 3/21168 440.0 3.920 3.920 3.392 0.000 0.000 0.000 3/21168 450.0 3.834 3.834 3.318 0.000 0.000 0.000 3/21168 460.0 3.752 3.752 3.247 0.000 0.000 0.000 3/21168 470.0 3.673 3.673 3.179 0.000 0.000 0.000 3/21168 480.0 3.597 3.597 3.113 0.000 0.000 0.000 3/21168 490.0 3.525 3.525 3.051 0.000 0.000 0.000 3/21168 500.0 3.455 3.455 2.991 0.000 0.000 0.000 3/21168 510.0 3.388 3.388 2.933 0.000 0.000 0.000 3/21168 520.0 3.323 3.323 2.877 0.000 0.000 0.000 3/21168 530.0 3.261 3.261 2.824 0.000 0.000 0.000 3/21168 540.0 3.202 3.202 2.772 0.000 0.000 0.000 3/21168 550.0 3.144 3.144 2.723 0.000 0.000 0.000 3/21168 560.0 3.089 3.089 2.675 0.000 0.000 0.000 3/21168 570.0 3.035 3.035 2.628 0.000 0.000 0.000 3/21168 580.0 2.983 2.983 2.584 0.000 0.000 0.000 3/21168 590.0 2.933 2.933 2.540 0.000 0.000 0.000 3/21168 600.0 2.885 2.885 2.499 0.000 0.000 0.000 3/21168 610.0 2.838 2.838 2.458 0.000 0.000 0.000 3/21168 620.0 2.793 2.793 2.419 0.000 0.000 0.000 3/21168 630.0 2.749 2.749 2.381 0.000 0.000 0.000 3/21168 640.0 2.707 2.707 2.345 0.000 0.000 0.000 3/21168 650.0 2.665 2.665 2.309 0.000 0.000 0.000 3/21168 660.0 2.625 2.625 2.274 0.000 0.000 0.000 3/21168 670.0 2.587 2.587 2.241 0.000 0.000 0.000 3/21168 680.0 2.549 2.549 2.208 0.000 0.000 0.000 3/21168 690.0 2.512 2.512 2.177 0.000 0.000 0.000 3/21168 700.0 2.477 2.477 2.146 0.000 0.000 0.000 3/21168 710.0 2.442 2.442 2.116 0.000 0.000 0.000 3/21168 720.0 2.409 2.409 2.087 0.000 0.000 0.000 3/21168 730.0 2.376 2.376 2.059 0.000 0.000 0.000 3/21168 740.0 2.344 2.344 2.031 0.000 0.000 0.000 3/21168 750.0 2.314 2.314 2.005 0.000 0.000 0.000 3/21168 760.0 2.283 2.283 1.979 0.000 0.000 0.000 3/21168 770.0 2.254 2.254 1.953 0.000 0.000 0.000 3/21168 780.0 2.225 2.225 1.929 0.000 0.000 0.000 3/21168 790.0 2.198 2.198 1.904 0.000 0.000 0.000 3/21168 800.0 2.170 2.170 1.881 0.000 0.000 0.000 3/21168 810.0 2.144 2.144 1.858 0.000 0.000 0.000 3/21168 820.0 2.118 2.118 1.836 0.000 0.000 0.000 3/21168 830.0 2.093 2.093 1.814 0.000 0.000 0.000 3/21168 840.0 2.068 2.068 1.792 0.000 0.000 0.000 3/21168 850.0 2.044 2.044 1.771 0.000 0.000 0.000 3/21168 860.0 2.020 2.020 1.751 0.000 0.000 0.000 3/21168 870.0 1.997 1.997 1.731 0.000 0.000 0.000 3/21168 880.0 1.975 1.975 1.712 0.000 0.000 0.000 3/21168 890.0 1.953 1.953 1.693 0.000 0.000 0.000 3/21168 900.0 1.931 1.931 1.674 0.000 0.000 0.000 3/21168 910.0 1.910 1.910 1.656 0.000 0.000 0.000 3/21168 920.0 1.890 1.890 1.638 0.000 0.000 0.000 3/21168 930.0 1.870 1.870 1.621 0.000 0.000 0.000 3/21168 940.0 1.850 1.850 1.604 0.000 0.000 0.000 3/21168 950.0 1.831 1.831 1.587 0.000 0.000 0.000 3/21168 960.0 1.812 1.812 1.570 0.000 0.000 0.000 3/21168 970.0 1.793 1.793 1.554 0.000 0.000 0.000 3/21168 980.0 1.775 1.775 1.539 0.000 0.000 0.000 3/21168 990.0 1.757 1.757 1.523 0.000 0.000 0.000 3/21168 1000.0 1.740 1.740 1.508 0.000 0.000 0.000 3/21168 Thermal conductivity related properties were written into "kappa-m14146.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:31:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|