----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:56:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.306398178834732 0.000000000000000 0.000000000000000 b -2.153199089417366 3.729450221681919 0.000000000000000 c 0.000000000000000 0.000000000000000 7.136487180000000 Atomic positions (fractional): *1 S 0.66666666666667 0.33333333333333 0.26001441763655 32.065 2 S 0.33333333333333 0.66666666666667 0.73998558236345 32.065 *3 Ag 0.66666666666667 0.33333333333333 0.62770481974887 107.868 4 Ag 0.33333333333333 0.66666666666667 0.37229518025113 107.868 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.306398178834732 0.000000000000000 0.000000000000000 b -2.153199089417366 3.729450221681919 0.000000000000000 c 0.000000000000000 0.000000000000000 7.136487180000000 Atomic positions (fractional): *1 S 0.66666666666667 0.33333333333333 0.26001441763655 32.065 > 1 2 S 0.33333333333333 0.66666666666667 0.73998558236345 32.065 > 2 *3 Ag 0.66666666666667 0.33333333333333 0.62770481974887 107.868 > 3 4 Ag 0.33333333333333 0.66666666666667 0.37229518025113 107.868 > 4 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.919194536504195 0.000000000000000 0.000000000000000 b -6.459597268252097 11.188350665045757 0.000000000000000 c 0.000000000000000 0.000000000000000 14.272974359999999 Atomic positions (fractional): *1 S 0.22222222222222 0.11111111111111 0.13000720881828 32.065 > 1 2 S 0.55555555555556 0.11111111111111 0.13000720881828 32.065 > 1 3 S 0.88888888888889 0.11111111111111 0.13000720881828 32.065 > 1 4 S 0.22222222222222 0.44444444444444 0.13000720881828 32.065 > 1 5 S 0.55555555555556 0.44444444444444 0.13000720881828 32.065 > 1 6 S 0.88888888888889 0.44444444444444 0.13000720881828 32.065 > 1 7 S 0.22222222222222 0.77777777777778 0.13000720881828 32.065 > 1 8 S 0.55555555555556 0.77777777777778 0.13000720881828 32.065 > 1 9 S 0.88888888888889 0.77777777777778 0.13000720881828 32.065 > 1 10 S 0.22222222222222 0.11111111111111 0.63000720881828 32.065 > 1 11 S 0.55555555555556 0.11111111111111 0.63000720881828 32.065 > 1 12 S 0.88888888888889 0.11111111111111 0.63000720881828 32.065 > 1 13 S 0.22222222222222 0.44444444444444 0.63000720881828 32.065 > 1 14 S 0.55555555555556 0.44444444444444 0.63000720881828 32.065 > 1 15 S 0.88888888888889 0.44444444444444 0.63000720881828 32.065 > 1 16 S 0.22222222222222 0.77777777777778 0.63000720881828 32.065 > 1 17 S 0.55555555555556 0.77777777777778 0.63000720881828 32.065 > 1 18 S 0.88888888888889 0.77777777777778 0.63000720881828 32.065 > 1 19 S 0.11111111111111 0.22222222222222 0.36999279118172 32.065 > 2 20 S 0.44444444444444 0.22222222222222 0.36999279118172 32.065 > 2 21 S 0.77777777777778 0.22222222222222 0.36999279118172 32.065 > 2 22 S 0.11111111111111 0.55555555555556 0.36999279118172 32.065 > 2 23 S 0.44444444444444 0.55555555555556 0.36999279118172 32.065 > 2 24 S 0.77777777777778 0.55555555555556 0.36999279118172 32.065 > 2 25 S 0.11111111111111 0.88888888888889 0.36999279118172 32.065 > 2 26 S 0.44444444444444 0.88888888888889 0.36999279118172 32.065 > 2 27 S 0.77777777777778 0.88888888888889 0.36999279118172 32.065 > 2 28 S 0.11111111111111 0.22222222222222 0.86999279118172 32.065 > 2 29 S 0.44444444444444 0.22222222222222 0.86999279118172 32.065 > 2 30 S 0.77777777777778 0.22222222222222 0.86999279118172 32.065 > 2 31 S 0.11111111111111 0.55555555555556 0.86999279118172 32.065 > 2 32 S 0.44444444444444 0.55555555555556 0.86999279118172 32.065 > 2 33 S 0.77777777777778 0.55555555555556 0.86999279118172 32.065 > 2 34 S 0.11111111111111 0.88888888888889 0.86999279118172 32.065 > 2 35 S 0.44444444444444 0.88888888888889 0.86999279118172 32.065 > 2 36 S 0.77777777777778 0.88888888888889 0.86999279118172 32.065 > 2 *37 Ag 0.22222222222222 0.11111111111111 0.31385240987444 107.868 > 3 38 Ag 0.55555555555556 0.11111111111111 0.31385240987444 107.868 > 3 39 Ag 0.88888888888889 0.11111111111111 0.31385240987444 107.868 > 3 40 Ag 0.22222222222222 0.44444444444444 0.31385240987444 107.868 > 3 41 Ag 0.55555555555556 0.44444444444444 0.31385240987444 107.868 > 3 42 Ag 0.88888888888889 0.44444444444444 0.31385240987444 107.868 > 3 43 Ag 0.22222222222222 0.77777777777778 0.31385240987444 107.868 > 3 44 Ag 0.55555555555556 0.77777777777778 0.31385240987444 107.868 > 3 45 Ag 0.88888888888889 0.77777777777778 0.31385240987444 107.868 > 3 46 Ag 0.22222222222222 0.11111111111111 0.81385240987444 107.868 > 3 47 Ag 0.55555555555556 0.11111111111111 0.81385240987444 107.868 > 3 48 Ag 0.88888888888889 0.11111111111111 0.81385240987444 107.868 > 3 49 Ag 0.22222222222222 0.44444444444444 0.81385240987444 107.868 > 3 50 Ag 0.55555555555556 0.44444444444444 0.81385240987444 107.868 > 3 51 Ag 0.88888888888889 0.44444444444444 0.81385240987444 107.868 > 3 52 Ag 0.22222222222222 0.77777777777778 0.81385240987444 107.868 > 3 53 Ag 0.55555555555556 0.77777777777778 0.81385240987444 107.868 > 3 54 Ag 0.88888888888889 0.77777777777778 0.81385240987444 107.868 > 3 55 Ag 0.11111111111111 0.22222222222222 0.18614759012556 107.868 > 4 56 Ag 0.44444444444444 0.22222222222222 0.18614759012556 107.868 > 4 57 Ag 0.77777777777778 0.22222222222222 0.18614759012556 107.868 > 4 58 Ag 0.11111111111111 0.55555555555556 0.18614759012556 107.868 > 4 59 Ag 0.44444444444444 0.55555555555556 0.18614759012556 107.868 > 4 60 Ag 0.77777777777778 0.55555555555556 0.18614759012556 107.868 > 4 61 Ag 0.11111111111111 0.88888888888889 0.18614759012556 107.868 > 4 62 Ag 0.44444444444444 0.88888888888889 0.18614759012556 107.868 > 4 63 Ag 0.77777777777778 0.88888888888889 0.18614759012556 107.868 > 4 64 Ag 0.11111111111111 0.22222222222222 0.68614759012556 107.868 > 4 65 Ag 0.44444444444444 0.22222222222222 0.68614759012556 107.868 > 4 66 Ag 0.77777777777778 0.22222222222222 0.68614759012556 107.868 > 4 67 Ag 0.11111111111111 0.55555555555556 0.68614759012556 107.868 > 4 68 Ag 0.44444444444444 0.55555555555556 0.68614759012556 107.868 > 4 69 Ag 0.77777777777778 0.55555555555556 0.68614759012556 107.868 > 4 70 Ag 0.11111111111111 0.88888888888889 0.68614759012556 107.868 > 4 71 Ag 0.44444444444444 0.88888888888889 0.68614759012556 107.868 > 4 72 Ag 0.77777777777778 0.88888888888889 0.68614759012556 107.868 > 4 *73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 5 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 5 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 5 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 5 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 5 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 5 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 5 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 5 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 5 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 5 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 5 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 5 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 5 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 5 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 5 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 5 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.2172998 -0.0000000 0.0000000 0.0000000 11.2172998 0.0000000 0.0000000 0.0000000 8.5433124 -------------------------- Born effective charges -------------------------- 1 S -2.8074955 0.0000000 0.0000000 0.0000000 -2.8074955 0.0000000 0.0000000 0.0000000 -2.5708807 2 S -2.8074955 0.0000000 0.0000000 0.0000000 -2.8074955 0.0000000 0.0000000 0.0000000 -2.5708807 3 Ag 1.5349655 -0.0000000 0.0000000 0.0000000 1.5349655 0.0000000 0.0000000 0.0000000 0.8985372 4 Ag 1.5349655 -0.0000000 0.0000000 0.0000000 1.5349655 0.0000000 0.0000000 0.0000000 0.8985372 5 Ba 2.5450600 -0.0000000 0.0000000 0.0000000 2.5450600 0.0000000 0.0000000 0.0000000 3.3446871 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 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: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.111 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.117 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 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: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:56:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:56:07]------------------------- 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: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.306398178834732 0.000000000000000 0.000000000000000 b -2.153199089417366 3.729450221681919 0.000000000000000 c 0.000000000000000 0.000000000000000 7.136487180000000 Atomic positions (fractional): 1 S 0.66666666666667 0.33333333333333 0.26001441763655 32.065 2 S 0.33333333333333 0.66666666666667 0.73998558236345 32.065 3 Ag 0.66666666666667 0.33333333333333 0.62770481974887 107.868 4 Ag 0.33333333333333 0.66666666666667 0.37229518025113 107.868 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.919194536504195 0.000000000000000 0.000000000000000 b -6.459597268252097 11.188350665045757 0.000000000000000 c 0.000000000000000 0.000000000000000 14.272974359999999 Atomic positions (fractional): 1 S 0.22222222222222 0.11111111111111 0.13000720881828 32.065 > 1 2 S 0.55555555555556 0.11111111111111 0.13000720881828 32.065 > 1 3 S 0.88888888888889 0.11111111111111 0.13000720881828 32.065 > 1 4 S 0.22222222222222 0.44444444444444 0.13000720881828 32.065 > 1 5 S 0.55555555555556 0.44444444444444 0.13000720881828 32.065 > 1 6 S 0.88888888888889 0.44444444444444 0.13000720881828 32.065 > 1 7 S 0.22222222222222 0.77777777777778 0.13000720881828 32.065 > 1 8 S 0.55555555555556 0.77777777777778 0.13000720881828 32.065 > 1 9 S 0.88888888888889 0.77777777777778 0.13000720881828 32.065 > 1 10 S 0.22222222222222 0.11111111111111 0.63000720881828 32.065 > 1 11 S 0.55555555555556 0.11111111111111 0.63000720881828 32.065 > 1 12 S 0.88888888888889 0.11111111111111 0.63000720881828 32.065 > 1 13 S 0.22222222222222 0.44444444444444 0.63000720881828 32.065 > 1 14 S 0.55555555555556 0.44444444444444 0.63000720881828 32.065 > 1 15 S 0.88888888888889 0.44444444444444 0.63000720881828 32.065 > 1 16 S 0.22222222222222 0.77777777777778 0.63000720881828 32.065 > 1 17 S 0.55555555555556 0.77777777777778 0.63000720881828 32.065 > 1 18 S 0.88888888888889 0.77777777777778 0.63000720881828 32.065 > 1 19 S 0.11111111111111 0.22222222222222 0.36999279118172 32.065 > 19 20 S 0.44444444444444 0.22222222222222 0.36999279118172 32.065 > 19 21 S 0.77777777777778 0.22222222222222 0.36999279118172 32.065 > 19 22 S 0.11111111111111 0.55555555555556 0.36999279118172 32.065 > 19 23 S 0.44444444444444 0.55555555555556 0.36999279118172 32.065 > 19 24 S 0.77777777777778 0.55555555555556 0.36999279118172 32.065 > 19 25 S 0.11111111111111 0.88888888888889 0.36999279118172 32.065 > 19 26 S 0.44444444444444 0.88888888888889 0.36999279118172 32.065 > 19 27 S 0.77777777777778 0.88888888888889 0.36999279118172 32.065 > 19 28 S 0.11111111111111 0.22222222222222 0.86999279118172 32.065 > 19 29 S 0.44444444444444 0.22222222222222 0.86999279118172 32.065 > 19 30 S 0.77777777777778 0.22222222222222 0.86999279118172 32.065 > 19 31 S 0.11111111111111 0.55555555555556 0.86999279118172 32.065 > 19 32 S 0.44444444444444 0.55555555555556 0.86999279118172 32.065 > 19 33 S 0.77777777777778 0.55555555555556 0.86999279118172 32.065 > 19 34 S 0.11111111111111 0.88888888888889 0.86999279118172 32.065 > 19 35 S 0.44444444444444 0.88888888888889 0.86999279118172 32.065 > 19 36 S 0.77777777777778 0.88888888888889 0.86999279118172 32.065 > 19 37 Ag 0.22222222222222 0.11111111111111 0.31385240987444 107.868 > 37 38 Ag 0.55555555555556 0.11111111111111 0.31385240987444 107.868 > 37 39 Ag 0.88888888888889 0.11111111111111 0.31385240987444 107.868 > 37 40 Ag 0.22222222222222 0.44444444444444 0.31385240987444 107.868 > 37 41 Ag 0.55555555555556 0.44444444444444 0.31385240987444 107.868 > 37 42 Ag 0.88888888888889 0.44444444444444 0.31385240987444 107.868 > 37 43 Ag 0.22222222222222 0.77777777777778 0.31385240987444 107.868 > 37 44 Ag 0.55555555555556 0.77777777777778 0.31385240987444 107.868 > 37 45 Ag 0.88888888888889 0.77777777777778 0.31385240987444 107.868 > 37 46 Ag 0.22222222222222 0.11111111111111 0.81385240987444 107.868 > 37 47 Ag 0.55555555555556 0.11111111111111 0.81385240987444 107.868 > 37 48 Ag 0.88888888888889 0.11111111111111 0.81385240987444 107.868 > 37 49 Ag 0.22222222222222 0.44444444444444 0.81385240987444 107.868 > 37 50 Ag 0.55555555555556 0.44444444444444 0.81385240987444 107.868 > 37 51 Ag 0.88888888888889 0.44444444444444 0.81385240987444 107.868 > 37 52 Ag 0.22222222222222 0.77777777777778 0.81385240987444 107.868 > 37 53 Ag 0.55555555555556 0.77777777777778 0.81385240987444 107.868 > 37 54 Ag 0.88888888888889 0.77777777777778 0.81385240987444 107.868 > 37 55 Ag 0.11111111111111 0.22222222222222 0.18614759012556 107.868 > 55 56 Ag 0.44444444444444 0.22222222222222 0.18614759012556 107.868 > 55 57 Ag 0.77777777777778 0.22222222222222 0.18614759012556 107.868 > 55 58 Ag 0.11111111111111 0.55555555555556 0.18614759012556 107.868 > 55 59 Ag 0.44444444444444 0.55555555555556 0.18614759012556 107.868 > 55 60 Ag 0.77777777777778 0.55555555555556 0.18614759012556 107.868 > 55 61 Ag 0.11111111111111 0.88888888888889 0.18614759012556 107.868 > 55 62 Ag 0.44444444444444 0.88888888888889 0.18614759012556 107.868 > 55 63 Ag 0.77777777777778 0.88888888888889 0.18614759012556 107.868 > 55 64 Ag 0.11111111111111 0.22222222222222 0.68614759012556 107.868 > 55 65 Ag 0.44444444444444 0.22222222222222 0.68614759012556 107.868 > 55 66 Ag 0.77777777777778 0.22222222222222 0.68614759012556 107.868 > 55 67 Ag 0.11111111111111 0.55555555555556 0.68614759012556 107.868 > 55 68 Ag 0.44444444444444 0.55555555555556 0.68614759012556 107.868 > 55 69 Ag 0.77777777777778 0.55555555555556 0.68614759012556 107.868 > 55 70 Ag 0.11111111111111 0.88888888888889 0.68614759012556 107.868 > 55 71 Ag 0.44444444444444 0.88888888888889 0.68614759012556 107.868 > 55 72 Ag 0.77777777777778 0.88888888888889 0.68614759012556 107.868 > 55 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.2172998 -0.0000000 0.0000000 0.0000000 11.2172998 0.0000000 0.0000000 0.0000000 8.5433124 -------------------------- Born effective charges -------------------------- 1 S -2.8074955 0.0000000 0.0000000 0.0000000 -2.8074955 0.0000000 0.0000000 0.0000000 -2.5708807 2 S -2.8074955 0.0000000 0.0000000 0.0000000 -2.8074955 0.0000000 0.0000000 0.0000000 -2.5708807 3 Ag 1.5349655 -0.0000000 0.0000000 0.0000000 1.5349655 0.0000000 0.0000000 0.0000000 0.8985372 4 Ag 1.5349655 -0.0000000 0.0000000 0.0000000 1.5349655 0.0000000 0.0000000 0.0000000 0.8985372 5 Ba 2.5450600 -0.0000000 0.0000000 0.0000000 2.5450600 0.0000000 0.0000000 0.0000000 3.3446871 ---------------------------------------------------------------------------- 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 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) 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 22:56:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:56:12]------------------------- 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: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.306398178834732 0.000000000000000 0.000000000000000 b -2.153199089417366 3.729450221681919 0.000000000000000 c 0.000000000000000 0.000000000000000 7.136487180000000 Atomic positions (fractional): 1 S 0.66666666666667 0.33333333333333 0.26001441763655 32.065 2 S 0.33333333333333 0.66666666666667 0.73998558236345 32.065 3 Ag 0.66666666666667 0.33333333333333 0.62770481974887 107.868 4 Ag 0.33333333333333 0.66666666666667 0.37229518025113 107.868 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.919194536504195 0.000000000000000 0.000000000000000 b -6.459597268252097 11.188350665045757 0.000000000000000 c 0.000000000000000 0.000000000000000 14.272974359999999 Atomic positions (fractional): 1 S 0.22222222222222 0.11111111111111 0.13000720881828 32.065 > 1 2 S 0.55555555555556 0.11111111111111 0.13000720881828 32.065 > 1 3 S 0.88888888888889 0.11111111111111 0.13000720881828 32.065 > 1 4 S 0.22222222222222 0.44444444444444 0.13000720881828 32.065 > 1 5 S 0.55555555555556 0.44444444444444 0.13000720881828 32.065 > 1 6 S 0.88888888888889 0.44444444444444 0.13000720881828 32.065 > 1 7 S 0.22222222222222 0.77777777777778 0.13000720881828 32.065 > 1 8 S 0.55555555555556 0.77777777777778 0.13000720881828 32.065 > 1 9 S 0.88888888888889 0.77777777777778 0.13000720881828 32.065 > 1 10 S 0.22222222222222 0.11111111111111 0.63000720881828 32.065 > 1 11 S 0.55555555555556 0.11111111111111 0.63000720881828 32.065 > 1 12 S 0.88888888888889 0.11111111111111 0.63000720881828 32.065 > 1 13 S 0.22222222222222 0.44444444444444 0.63000720881828 32.065 > 1 14 S 0.55555555555556 0.44444444444444 0.63000720881828 32.065 > 1 15 S 0.88888888888889 0.44444444444444 0.63000720881828 32.065 > 1 16 S 0.22222222222222 0.77777777777778 0.63000720881828 32.065 > 1 17 S 0.55555555555556 0.77777777777778 0.63000720881828 32.065 > 1 18 S 0.88888888888889 0.77777777777778 0.63000720881828 32.065 > 1 19 S 0.11111111111111 0.22222222222222 0.36999279118172 32.065 > 19 20 S 0.44444444444444 0.22222222222222 0.36999279118172 32.065 > 19 21 S 0.77777777777778 0.22222222222222 0.36999279118172 32.065 > 19 22 S 0.11111111111111 0.55555555555556 0.36999279118172 32.065 > 19 23 S 0.44444444444444 0.55555555555556 0.36999279118172 32.065 > 19 24 S 0.77777777777778 0.55555555555556 0.36999279118172 32.065 > 19 25 S 0.11111111111111 0.88888888888889 0.36999279118172 32.065 > 19 26 S 0.44444444444444 0.88888888888889 0.36999279118172 32.065 > 19 27 S 0.77777777777778 0.88888888888889 0.36999279118172 32.065 > 19 28 S 0.11111111111111 0.22222222222222 0.86999279118172 32.065 > 19 29 S 0.44444444444444 0.22222222222222 0.86999279118172 32.065 > 19 30 S 0.77777777777778 0.22222222222222 0.86999279118172 32.065 > 19 31 S 0.11111111111111 0.55555555555556 0.86999279118172 32.065 > 19 32 S 0.44444444444444 0.55555555555556 0.86999279118172 32.065 > 19 33 S 0.77777777777778 0.55555555555556 0.86999279118172 32.065 > 19 34 S 0.11111111111111 0.88888888888889 0.86999279118172 32.065 > 19 35 S 0.44444444444444 0.88888888888889 0.86999279118172 32.065 > 19 36 S 0.77777777777778 0.88888888888889 0.86999279118172 32.065 > 19 37 Ag 0.22222222222222 0.11111111111111 0.31385240987444 107.868 > 37 38 Ag 0.55555555555556 0.11111111111111 0.31385240987444 107.868 > 37 39 Ag 0.88888888888889 0.11111111111111 0.31385240987444 107.868 > 37 40 Ag 0.22222222222222 0.44444444444444 0.31385240987444 107.868 > 37 41 Ag 0.55555555555556 0.44444444444444 0.31385240987444 107.868 > 37 42 Ag 0.88888888888889 0.44444444444444 0.31385240987444 107.868 > 37 43 Ag 0.22222222222222 0.77777777777778 0.31385240987444 107.868 > 37 44 Ag 0.55555555555556 0.77777777777778 0.31385240987444 107.868 > 37 45 Ag 0.88888888888889 0.77777777777778 0.31385240987444 107.868 > 37 46 Ag 0.22222222222222 0.11111111111111 0.81385240987444 107.868 > 37 47 Ag 0.55555555555556 0.11111111111111 0.81385240987444 107.868 > 37 48 Ag 0.88888888888889 0.11111111111111 0.81385240987444 107.868 > 37 49 Ag 0.22222222222222 0.44444444444444 0.81385240987444 107.868 > 37 50 Ag 0.55555555555556 0.44444444444444 0.81385240987444 107.868 > 37 51 Ag 0.88888888888889 0.44444444444444 0.81385240987444 107.868 > 37 52 Ag 0.22222222222222 0.77777777777778 0.81385240987444 107.868 > 37 53 Ag 0.55555555555556 0.77777777777778 0.81385240987444 107.868 > 37 54 Ag 0.88888888888889 0.77777777777778 0.81385240987444 107.868 > 37 55 Ag 0.11111111111111 0.22222222222222 0.18614759012556 107.868 > 55 56 Ag 0.44444444444444 0.22222222222222 0.18614759012556 107.868 > 55 57 Ag 0.77777777777778 0.22222222222222 0.18614759012556 107.868 > 55 58 Ag 0.11111111111111 0.55555555555556 0.18614759012556 107.868 > 55 59 Ag 0.44444444444444 0.55555555555556 0.18614759012556 107.868 > 55 60 Ag 0.77777777777778 0.55555555555556 0.18614759012556 107.868 > 55 61 Ag 0.11111111111111 0.88888888888889 0.18614759012556 107.868 > 55 62 Ag 0.44444444444444 0.88888888888889 0.18614759012556 107.868 > 55 63 Ag 0.77777777777778 0.88888888888889 0.18614759012556 107.868 > 55 64 Ag 0.11111111111111 0.22222222222222 0.68614759012556 107.868 > 55 65 Ag 0.44444444444444 0.22222222222222 0.68614759012556 107.868 > 55 66 Ag 0.77777777777778 0.22222222222222 0.68614759012556 107.868 > 55 67 Ag 0.11111111111111 0.55555555555556 0.68614759012556 107.868 > 55 68 Ag 0.44444444444444 0.55555555555556 0.68614759012556 107.868 > 55 69 Ag 0.77777777777778 0.55555555555556 0.68614759012556 107.868 > 55 70 Ag 0.11111111111111 0.88888888888889 0.68614759012556 107.868 > 55 71 Ag 0.44444444444444 0.88888888888889 0.68614759012556 107.868 > 55 72 Ag 0.77777777777778 0.88888888888889 0.68614759012556 107.868 > 55 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.2172998 -0.0000000 0.0000000 0.0000000 11.2172998 0.0000000 0.0000000 0.0000000 8.5433124 -------------------------- Born effective charges -------------------------- 1 S -2.8074955 0.0000000 0.0000000 0.0000000 -2.8074955 0.0000000 0.0000000 0.0000000 -2.5708807 2 S -2.8074955 0.0000000 0.0000000 0.0000000 -2.8074955 0.0000000 0.0000000 0.0000000 -2.5708807 3 Ag 1.5349655 -0.0000000 0.0000000 0.0000000 1.5349655 0.0000000 0.0000000 0.0000000 0.8985372 4 Ag 1.5349655 -0.0000000 0.0000000 0.0000000 1.5349655 0.0000000 0.0000000 0.0000000 0.8985372 5 Ba 2.5450600 -0.0000000 0.0000000 0.0000000 2.5450600 0.0000000 0.0000000 0.0000000 3.3446871 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 313, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 7.839 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 13.915 8.034 -3.027) 16.350 0.393 ( 16.141 9.319 -1.916) 18.736 0.794 ( 31.713 18.310 1.196) 36.639 1.577 ( -0.914 -0.528 3.703) 3.850 1.648 ( 4.113 2.375 -0.481) 4.774 2.130 ( 3.215 1.856 -4.241) 5.636 2.167 ( 0.571 0.329 1.039) 1.230 2.245 ( 3.012 1.739 1.080) 3.642 3.459 ( -0.768 -0.443 -0.035) 0.887 5.152 ( 5.218 3.013 -0.279) 6.032 5.239 ( 3.988 2.303 0.261) 4.613 5.987 ( 2.915 1.683 0.899) 3.484 6.054 ( 8.279 4.780 -2.225) 9.816 6.800 ( 3.581 2.067 1.123) 4.284 7.812 ( -2.260 -1.305 0.083) 2.611 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 16.234 9.373 -3.886) 19.144 0.759 ( 14.312 8.263 -1.348) 16.581 1.457 ( 22.510 12.996 -0.414) 25.996 1.562 ( -0.126 -0.073 4.905) 4.907 1.751 ( 3.936 2.272 -0.415) 4.563 2.165 ( -0.538 -0.311 0.078) 0.627 2.223 ( 4.322 2.495 -6.004) 7.808 2.393 ( 9.896 5.714 3.542) 11.964 3.415 ( -3.213 -1.855 0.053) 3.710 5.327 ( 9.266 5.350 -0.996) 10.746 5.387 ( 8.380 4.838 -0.165) 9.678 6.084 ( 5.050 2.915 1.974) 6.156 6.318 ( 13.034 7.525 -4.604) 15.739 6.921 ( 6.345 3.663 3.021) 7.925 7.738 ( -3.656 -2.111 0.533) 4.255 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 15.909 9.185 -4.146) 18.832 1.063 ( 11.097 6.407 -1.101) 12.861 1.574 ( 1.075 0.621 4.715) 4.876 1.801 ( 4.757 2.747 -1.275) 5.639 1.841 ( 5.648 3.261 0.329) 6.531 2.149 ( -0.681 -0.393 -0.351) 0.861 2.328 ( 4.413 2.548 -5.995) 7.868 2.730 ( 17.521 10.116 2.940) 20.444 3.299 ( -6.524 -3.767 0.280) 7.539 5.576 ( 11.227 6.482 -2.139) 13.139 5.626 ( 11.309 6.529 -1.114) 13.106 6.217 ( 5.863 3.385 3.158) 7.471 6.633 ( 12.430 7.176 -7.952) 16.408 7.090 ( 7.569 4.370 6.981) 11.185 7.653 ( -3.017 -1.742 0.959) 3.613 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 7.241 4.181 -1.365) 8.472 1.401 ( 13.565 7.832 -4.014) 16.170 1.608 ( 1.614 0.932 4.133) 4.534 1.840 ( 0.561 0.324 -0.191) 0.676 1.934 ( 1.634 0.944 -0.048) 1.888 2.137 ( -0.143 -0.083 -0.325) 0.365 2.431 ( 4.114 2.375 -4.871) 6.804 3.087 ( -3.915 -2.260 -2.581) 5.206 3.174 ( 11.312 6.531 3.897) 13.631 5.843 ( 10.760 6.212 -3.231) 12.837 5.904 ( 11.595 6.694 -2.069) 13.548 6.351 ( 5.150 2.974 4.065) 7.204 6.858 ( 5.477 3.162 -10.062) 11.884 7.263 ( 6.582 3.800 11.629) 13.892 7.628 ( 1.627 0.939 -0.116) 1.882 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 3.796 2.192 -1.465) 4.621 1.645 ( 1.333 0.769 3.076) 3.439 1.667 ( 8.030 4.636 -3.175) 9.801 1.850 ( 0.556 0.321 -0.009) 0.642 1.945 ( -0.281 -0.162 -0.265) 0.419 2.162 ( 2.897 1.672 0.071) 3.346 2.518 ( 3.072 1.774 -3.078) 4.697 2.866 ( -10.311 -5.953 -0.474) 11.915 3.491 ( 10.833 6.254 0.718) 12.529 6.070 ( 7.982 4.608 -3.469) 9.848 6.162 ( 9.759 5.634 -2.490) 11.541 6.452 ( 3.193 1.843 4.002) 5.441 6.884 ( -2.472 -1.427 -4.957) 5.720 7.398 ( 4.676 2.700 7.551) 9.283 7.721 ( 5.016 2.896 -0.242) 5.797 ======================= Grid point 6 (7/126) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 1.138 0.657 -0.657) 1.469 1.667 ( 0.512 0.296 1.168) 1.309 1.771 ( 1.473 0.850 -0.835) 1.894 1.867 ( 0.516 0.298 -0.314) 0.673 1.935 ( -0.362 -0.209 -0.193) 0.461 2.286 ( 6.158 3.556 -0.051) 7.111 2.570 ( 1.150 0.664 -1.038) 1.686 2.633 ( -8.061 -4.654 -0.045) 9.308 3.666 ( 3.732 2.155 0.115) 4.311 6.206 ( 3.068 1.771 -1.716) 3.936 6.347 ( 4.910 2.835 -1.450) 5.852 6.501 ( 0.943 0.545 1.898) 2.188 6.800 ( -3.060 -1.767 -0.663) 3.596 7.477 ( 1.763 1.018 2.013) 2.863 7.816 ( 2.311 1.334 0.116) 2.672 ======================= Grid point 14 (8/126) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 7.908 13.697 0.000) 15.816 0.711 ( 9.987 17.297 0.000) 19.973 1.285 ( 13.968 24.193 0.000) 27.936 1.627 ( 1.408 2.439 0.000) 2.816 1.676 ( 1.750 3.030 0.000) 3.499 2.169 ( -0.219 -0.379 0.000) 0.438 2.191 ( 2.151 3.725 0.000) 4.301 2.341 ( 4.684 8.113 0.000) 9.368 3.430 ( -1.522 -2.636 0.000) 3.044 5.277 ( 5.098 8.830 0.000) 10.196 5.336 ( 4.152 7.192 0.000) 8.305 6.051 ( 2.719 4.710 0.000) 5.439 6.242 ( 7.160 12.402 0.000) 14.320 6.877 ( 3.031 5.249 0.000) 6.061 7.761 ( -1.981 -3.431 0.000) 3.962 ======================= Grid point 15 (9/126) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 13.184 9.632 -1.756) 16.421 1.047 ( 8.284 15.380 -1.189) 17.509 1.590 ( 1.210 4.150 3.396) 5.498 1.733 ( 5.871 7.928 -1.448) 9.971 1.780 ( 5.637 2.942 0.155) 6.361 2.155 ( -0.556 -0.658 -0.129) 0.871 2.279 ( 3.813 3.153 -3.312) 5.954 2.599 ( 11.326 14.042 1.897) 18.140 3.342 ( -3.882 -5.253 0.073) 6.532 5.489 ( 7.513 9.078 -0.733) 11.807 5.541 ( 8.323 10.571 -0.584) 13.467 6.174 ( 4.596 5.890 1.534) 7.627 6.532 ( 9.892 12.411 -3.853) 16.332 7.008 ( 5.694 4.449 3.053) 7.845 7.680 ( -2.738 -3.252 0.489) 4.280 ======================= Grid point 16 (10/126) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 12.052 6.387 -1.704) 13.746 1.325 ( 7.471 11.976 -2.376) 14.314 1.626 ( -0.455 4.018 3.813) 5.558 1.822 ( 2.029 0.366 -0.653) 2.163 1.908 ( 2.925 2.403 -0.013) 3.786 2.139 ( -0.431 -0.672 -0.302) 0.853 2.390 ( 4.294 3.907 -4.330) 7.242 2.986 ( 13.998 13.342 0.909) 19.359 3.187 ( -6.058 -6.742 0.741) 9.094 5.726 ( 9.345 7.466 -1.792) 12.094 5.821 ( 9.075 12.111 -1.559) 15.214 6.322 ( 4.339 6.696 2.991) 8.521 6.805 ( 6.773 9.034 -9.005) 14.442 7.161 ( 7.459 2.056 9.020) 11.884 7.620 ( -0.618 -1.123 0.414) 1.347 ======================= Grid point 17 (11/126) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 5.774 4.123 -1.289) 7.211 1.573 ( 8.431 7.395 -2.632) 11.519 1.663 ( -0.127 4.124 2.690) 4.926 1.846 ( 0.604 0.529 -0.035) 0.804 1.943 ( 0.338 -0.079 -0.169) 0.386 2.134 ( 0.955 -0.301 -0.125) 1.009 2.502 ( 2.925 4.771 -3.315) 6.504 2.971 ( -8.571 -6.780 -0.969) 10.971 3.349 ( 12.309 7.900 1.453) 14.698 5.965 ( 9.427 5.606 -3.000) 11.371 6.089 ( 7.251 10.453 -1.654) 12.829 6.456 ( 2.609 6.940 3.548) 8.220 6.911 ( -1.227 1.775 -8.124) 8.406 7.315 ( 7.377 1.534 9.947) 12.479 7.657 ( 4.165 1.514 -0.413) 4.451 ======================= Grid point 18 (12/126) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 1.860 2.247 -0.940) 3.064 1.688 ( -0.388 3.265 2.116) 3.910 1.746 ( 3.268 2.832 -1.943) 4.741 1.867 ( 0.544 1.390 -0.201) 1.506 1.936 ( -0.318 -0.710 -0.344) 0.851 2.194 ( 5.701 1.088 -0.137) 5.805 2.580 ( 0.544 3.225 -1.066) 3.440 2.748 ( -9.132 -4.005 -0.916) 10.013 3.582 ( 7.635 2.185 0.442) 7.954 6.165 ( 6.754 4.346 -3.662) 8.827 6.272 ( 3.800 4.677 0.374) 6.037 6.561 ( 0.613 8.248 1.972) 8.502 6.842 ( -4.758 -2.298 -2.534) 5.860 7.436 ( 4.217 1.134 4.118) 6.002 7.759 ( 4.819 0.469 0.028) 4.842 ======================= Grid point 19 (13/126) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -0.471 0.815 0.000) 0.941 1.701 ( -1.581 2.738 0.000) 3.162 1.783 ( -0.247 0.428 0.000) 0.494 1.880 ( -0.580 1.004 0.000) 1.160 1.928 ( 0.274 -0.475 0.000) 0.548 2.292 ( 1.765 -3.057 -0.000) 3.530 2.561 ( 0.841 -1.456 -0.000) 1.682 2.650 ( -3.652 6.325 -0.000) 7.303 3.662 ( 1.439 -2.493 0.000) 2.878 6.264 ( -2.099 3.635 0.000) 4.197 6.317 ( 1.904 -3.298 0.000) 3.808 6.633 ( -5.543 9.601 -0.000) 11.087 6.758 ( 1.241 -2.149 -0.000) 2.482 7.480 ( 0.392 -0.678 0.000) 0.783 7.808 ( 1.254 -2.171 -0.000) 2.507 ======================= Grid point 29 (14/126) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 7.095 12.289 0.000) 14.190 1.326 ( 6.574 11.386 0.000) 13.148 1.669 ( 1.654 2.865 0.000) 3.309 1.792 ( 1.350 2.339 0.000) 2.701 1.892 ( 2.270 3.932 0.000) 4.541 2.139 ( -0.500 -0.866 0.000) 1.000 2.367 ( 3.217 5.572 0.000) 6.434 2.929 ( 9.620 16.663 0.000) 19.241 3.205 ( -4.528 -7.842 0.000) 9.055 5.680 ( 5.519 9.559 0.000) 11.038 5.807 ( 8.203 14.207 0.000) 16.405 6.319 ( 4.454 7.714 0.000) 8.907 6.799 ( 7.363 12.753 0.000) 14.725 7.090 ( 1.873 3.245 0.000) 3.746 7.621 ( -1.162 -2.012 0.000) 2.323 ======================= Grid point 30 (15/126) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 6.905 7.919 -0.616) 10.524 1.530 ( 5.656 8.215 -1.003) 10.024 1.715 ( -0.052 3.925 1.375) 4.159 1.837 ( 1.293 1.254 -0.178) 1.810 1.936 ( 0.540 0.390 -0.056) 0.668 2.122 ( -0.254 -0.961 -0.092) 0.998 2.501 ( 3.927 6.603 -1.633) 7.855 3.028 ( -5.970 -7.563 -0.825) 9.671 3.245 ( 9.294 10.361 1.184) 13.969 5.880 ( 6.949 7.468 -1.049) 10.255 6.093 ( 7.040 13.483 -0.690) 15.226 6.473 ( 3.799 7.054 1.582) 8.167 6.990 ( -1.476 8.637 -9.047) 12.595 7.171 ( 8.241 -0.674 9.412) 12.528 7.617 ( 1.544 0.769 -0.101) 1.728 ======================= Grid point 31 (16/126) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 2.786 4.003 -0.615) 4.916 1.700 ( 4.429 5.293 -0.117) 6.902 1.752 ( -0.210 3.911 0.134) 3.919 1.873 ( 1.018 2.317 0.031) 2.531 1.933 ( -0.271 -0.890 -0.368) 1.001 2.124 ( 2.184 -0.727 -0.171) 2.308 2.604 ( 0.505 2.887 -0.543) 2.981 2.858 ( -6.099 -1.965 -1.490) 6.579 3.464 ( 7.567 2.891 0.851) 8.145 6.075 ( 7.319 5.145 -2.140) 9.199 6.308 ( 2.402 10.271 0.249) 10.551 6.592 ( 3.179 4.171 1.353) 5.416 6.957 ( -6.971 4.306 -4.453) 9.326 7.340 ( 8.069 1.019 5.364) 9.743 7.676 ( 3.923 0.066 -0.168) 3.927 ======================= Grid point 32 (17/126) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 0.184 1.953 -0.266) 1.979 1.766 ( -1.252 3.907 1.005) 4.224 1.790 ( 0.549 1.635 -0.770) 1.889 1.909 ( -0.393 2.106 0.221) 2.154 1.918 ( -0.189 -0.388 -0.578) 0.722 2.198 ( 5.559 -0.821 -0.404) 5.634 2.547 ( -2.675 -5.071 0.511) 5.756 2.811 ( -4.670 8.568 -1.056) 9.816 3.574 ( 4.737 -2.922 0.310) 5.574 6.235 ( 5.416 2.485 -2.330) 6.398 6.369 ( -3.601 4.598 2.015) 6.178 6.680 ( 3.907 -0.280 -0.337) 3.931 6.880 ( -8.536 9.221 -0.741) 12.587 7.447 ( 3.112 -0.041 1.474) 3.444 7.733 ( 3.614 -2.965 0.026) 4.675 ======================= Grid point 43 (18/126) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 3.022 5.235 0.000) 6.044 1.684 ( 3.942 6.828 0.000) 7.884 1.779 ( 1.456 2.522 0.000) 2.912 1.876 ( 1.565 2.710 0.000) 3.129 1.930 ( -0.466 -0.807 0.000) 0.932 2.101 ( -0.526 -0.912 0.000) 1.053 2.615 ( 1.209 2.094 0.000) 2.418 2.906 ( -1.286 -2.227 0.000) 2.572 3.405 ( 2.961 5.128 0.000) 5.921 6.034 ( 4.253 7.367 0.000) 8.507 6.351 ( 6.269 10.859 0.000) 12.539 6.573 ( 1.127 1.952 0.000) 2.254 7.116 ( 0.766 1.326 0.000) 1.531 7.203 ( 3.768 6.526 0.000) 7.536 7.640 ( 0.624 1.081 0.000) 1.248 ======================= Grid point 44 (19/126) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 0.930 2.360 -0.126) 2.540 1.787 ( 1.645 2.932 -0.051) 3.362 1.822 ( 0.077 3.005 0.251) 3.017 1.907 ( -0.585 -1.446 -0.038) 1.561 1.954 ( 1.065 5.503 -0.212) 5.609 2.103 ( 3.057 -1.269 -0.277) 3.322 2.545 ( -3.778 -6.544 0.264) 7.560 2.957 ( -0.090 9.209 -0.794) 9.243 3.465 ( 2.840 -2.701 0.399) 3.939 6.182 ( 4.756 5.317 -0.914) 7.193 6.484 ( -3.441 5.178 1.813) 6.476 6.593 ( 4.463 -1.833 -1.266) 4.988 7.123 ( -5.907 10.688 -1.367) 12.289 7.355 ( 7.391 0.465 1.855) 7.634 7.649 ( 1.344 -2.867 -0.063) 3.167 ======================= Grid point 45 (20/126) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -0.646 1.119 0.000) 1.292 1.816 ( -0.676 1.170 0.000) 1.351 1.840 ( -1.613 2.793 0.000) 3.225 1.891 ( 0.714 -1.236 -0.000) 1.427 1.985 ( -2.413 4.179 -0.000) 4.825 2.157 ( 1.803 -3.122 0.000) 3.605 2.450 ( 2.081 -3.604 -0.000) 4.161 3.012 ( -5.745 9.951 -0.000) 11.490 3.472 ( 3.727 -6.456 0.000) 7.455 6.276 ( -0.925 1.602 0.000) 1.850 6.436 ( -0.781 1.353 0.000) 1.562 6.642 ( 0.771 -1.336 -0.000) 1.542 7.126 ( -7.203 12.476 -0.000) 14.406 7.434 ( 0.821 -1.423 0.000) 1.643 7.640 ( 3.276 -5.675 -0.000) 6.553 ======================= Grid point 58 (21/126) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.410 0.711 0.000) 0.821 1.831 ( 0.954 1.652 0.000) 1.907 1.869 ( 0.405 0.701 0.000) 0.810 1.876 ( -0.481 -0.834 0.000) 0.963 2.073 ( 2.080 3.603 0.000) 4.161 2.078 ( 0.140 0.243 0.000) 0.280 2.412 ( -2.872 -4.974 0.000) 5.744 3.154 ( 4.938 8.553 0.000) 9.876 3.367 ( -3.451 -5.978 0.000) 6.903 6.296 ( 3.194 5.533 0.000) 6.389 6.440 ( -3.198 -5.539 0.000) 6.396 6.634 ( 1.456 2.523 0.000) 2.913 7.333 ( 3.914 6.780 0.000) 7.829 7.366 ( 1.232 2.133 0.000) 2.463 7.558 ( -3.160 -5.473 0.000) 6.320 ======================= Grid point 181 (22/126) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.000 0.000 10.642) 10.642 0.228 ( 0.000 0.000 10.642) 10.642 0.837 ( -0.000 0.000 40.150) 40.150 1.530 ( 0.000 0.000 -4.999) 4.999 1.530 ( 0.000 0.000 -4.999) 4.999 2.180 ( 0.000 0.000 7.743) 7.743 2.180 ( 0.000 0.000 7.743) 7.743 2.213 ( -0.000 -0.000 -0.553) 0.553 3.433 ( 0.000 -0.000 -3.419) 3.419 5.121 ( 0.000 0.000 3.200) 3.200 5.121 ( 0.000 0.000 3.200) 3.200 5.929 ( 0.000 -0.000 -2.223) 2.223 5.929 ( 0.000 0.000 -2.223) 2.223 6.983 ( 0.000 0.000 -7.271) 7.271 7.903 ( 0.000 0.000 5.441) 5.441 ======================= Grid point 182 (23/126) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 13.510 7.800 3.479) 15.983 0.603 ( 11.159 6.442 14.590) 19.465 0.993 ( 17.009 9.820 20.521) 28.405 1.584 ( 1.861 1.074 -3.020) 3.707 1.588 ( 5.522 3.188 -4.314) 7.699 2.140 ( -0.365 -0.211 5.076) 5.094 2.167 ( -1.022 -0.590 0.019) 1.180 2.314 ( 6.097 3.520 6.147) 9.346 3.424 ( -0.842 -0.486 -3.494) 3.627 5.176 ( 4.596 2.653 2.585) 5.903 5.264 ( 7.023 4.055 2.553) 8.502 5.969 ( 5.112 2.951 -4.979) 7.722 5.982 ( 3.775 2.180 -1.398) 4.578 6.903 ( -0.188 -0.108 2.521) 2.530 7.843 ( -3.224 -1.862 3.783) 5.307 ======================= Grid point 183 (24/126) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 14.066 8.121 0.570) 16.252 0.797 ( 8.917 5.148 14.627) 17.887 1.476 ( 18.290 10.560 0.952) 21.141 1.617 ( 1.049 0.606 -0.314) 1.252 1.722 ( 5.367 3.099 -0.738) 6.242 2.148 ( -0.623 -0.359 -1.192) 1.392 2.162 ( 2.095 1.210 0.815) 2.553 2.506 ( 10.361 5.982 7.144) 13.934 3.382 ( -2.917 -1.684 -3.406) 4.790 5.330 ( 8.076 4.663 1.183) 9.400 5.423 ( 7.117 4.109 3.458) 8.916 6.104 ( 6.205 3.582 -0.154) 7.166 6.172 ( 10.986 6.343 -8.743) 15.407 7.000 ( 7.255 4.189 3.440) 9.056 7.762 ( -3.598 -2.077 1.909) 4.572 ======================= Grid point 184 (25/126) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 11.089 6.402 0.221) 12.806 1.056 ( 12.253 7.074 5.345) 15.125 1.643 ( 1.249 0.721 1.364) 1.985 1.745 ( 4.660 2.690 -4.767) 7.189 1.862 ( 5.989 3.458 2.392) 7.317 2.134 ( -0.520 -0.300 -0.983) 1.152 2.232 ( 3.673 2.121 -2.602) 4.976 2.813 ( 14.704 8.490 4.932) 17.681 3.279 ( -5.548 -3.203 -2.405) 6.843 5.546 ( 9.772 5.642 -0.762) 11.309 5.619 ( 9.292 5.365 0.462) 10.740 6.266 ( 7.171 4.140 1.511) 8.417 6.446 ( 11.160 6.443 -9.655) 16.102 7.214 ( 10.146 5.858 4.711) 12.627 7.678 ( -3.275 -1.891 1.324) 4.007 ======================= Grid point 185 (26/126) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 6.833 3.945 -0.034) 7.890 1.351 ( 11.933 6.889 -0.428) 13.785 1.678 ( 1.552 0.896 2.362) 2.965 1.804 ( 1.375 0.794 -3.232) 3.601 1.949 ( 1.454 0.840 1.306) 2.127 2.127 ( 0.075 0.043 -0.639) 0.645 2.332 ( 4.594 2.652 -4.240) 6.791 3.035 ( -3.903 -2.253 -2.497) 5.153 3.247 ( 9.887 5.708 3.002) 11.805 5.780 ( 9.536 5.506 -2.712) 11.341 5.853 ( 10.002 5.775 -2.752) 11.873 6.430 ( 6.247 3.607 3.330) 7.946 6.673 ( 7.419 4.283 -8.114) 11.799 7.449 ( 8.250 4.763 6.703) 11.649 7.623 ( -0.422 -0.243 -0.413) 0.639 ======================= Grid point 186 (27/126) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 3.485 2.012 -0.868) 4.117 1.596 ( 8.107 4.680 -3.453) 9.977 1.709 ( 0.878 0.507 3.065) 3.228 1.830 ( 0.962 0.555 -1.687) 2.020 1.956 ( -0.449 -0.259 0.949) 1.081 2.158 ( 3.148 1.817 -0.338) 3.650 2.441 ( 4.310 2.489 -4.177) 6.498 2.842 ( -9.483 -5.475 -1.716) 11.083 3.515 ( 9.688 5.593 1.438) 11.278 5.986 ( 7.485 4.321 -4.225) 9.620 6.082 ( 8.939 5.161 -5.081) 11.505 6.550 ( 3.574 2.063 4.892) 6.400 6.786 ( 2.155 1.244 -4.103) 4.799 7.527 ( -0.036 -0.021 4.371) 4.371 7.717 ( 6.154 3.553 0.104) 7.107 ======================= Grid point 187 (28/126) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 1.534 0.886 -1.443) 2.285 1.712 ( -0.679 -0.392 2.996) 3.097 1.726 ( 3.102 1.791 -3.501) 5.009 1.850 ( 0.665 0.384 -1.088) 1.332 1.943 ( -0.368 -0.213 0.815) 0.919 2.282 ( 6.003 3.466 -0.275) 6.937 2.526 ( 2.675 1.544 -3.099) 4.375 2.626 ( -7.554 -4.361 -0.674) 8.749 3.674 ( 3.415 1.972 0.600) 3.989 6.124 ( 3.940 2.275 -5.040) 6.790 6.262 ( 5.641 3.257 -6.360) 9.104 6.592 ( -0.129 -0.075 5.725) 5.726 6.796 ( -0.492 -0.284 0.313) 0.649 7.512 ( -1.331 -0.768 1.080) 1.878 7.822 ( 2.159 1.247 0.452) 2.534 ======================= Grid point 188 (29/126) ======================= q-point: (-0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 0.044 0.026 -1.050) 1.051 1.674 ( -2.539 -1.466 1.766) 3.423 1.761 ( 0.081 0.047 -1.779) 1.781 1.857 ( -0.452 -0.261 -1.124) 1.239 1.949 ( 0.971 0.561 0.996) 1.500 2.282 ( -6.245 -3.606 -0.357) 7.220 2.564 ( 0.484 0.279 -1.599) 1.694 2.627 ( 7.911 4.567 -0.581) 9.153 3.670 ( -3.805 -2.197 0.506) 4.423 6.165 ( -0.709 -0.409 -4.687) 4.758 6.310 ( -2.241 -1.294 -4.888) 5.531 6.545 ( -3.633 -2.097 5.143) 6.636 6.818 ( 3.230 1.865 1.104) 3.890 7.447 ( -4.478 -2.585 -0.820) 5.235 7.816 ( -2.488 -1.436 0.059) 2.874 ======================= Grid point 189 (30/126) ======================= q-point: (-0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -2.497 -1.441 1.024) 3.059 1.597 ( -3.617 -2.088 -1.322) 4.381 1.710 ( -5.784 -3.340 1.029) 6.758 1.826 ( -1.195 -0.690 -2.218) 2.612 1.972 ( 0.410 0.237 2.140) 2.192 2.152 ( -2.948 -1.702 -0.960) 3.537 2.552 ( -1.370 -0.791 0.163) 1.590 2.857 ( 10.075 5.817 -1.397) 11.717 3.492 ( -11.091 -6.403 0.801) 12.832 6.085 ( -6.003 -3.466 -2.399) 7.335 6.171 ( -8.599 -4.965 -1.651) 10.066 6.432 ( -5.546 -3.202 2.396) 6.838 6.935 ( 5.553 3.206 -1.329) 6.549 7.288 ( -8.908 -5.143 -1.498) 10.395 7.723 ( -4.777 -2.758 -0.089) 5.516 ======================= Grid point 190 (31/126) ======================= q-point: (-0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -7.457 -4.305 2.753) 9.040 1.483 ( -12.074 -6.971 3.661) 14.414 1.523 ( -2.391 -1.380 -4.214) 5.037 1.815 ( -0.207 -0.120 -2.483) 2.494 1.956 ( -1.918 -1.107 2.095) 3.048 2.136 ( 0.571 0.330 -0.558) 0.864 2.505 ( -2.482 -1.433 2.181) 3.601 3.072 ( 4.258 2.458 -3.884) 6.265 3.163 ( -12.660 -7.309 2.632) 14.853 5.887 ( -10.205 -5.892 0.586) 11.799 5.931 ( -11.117 -6.418 0.575) 12.850 6.293 ( -5.953 -3.437 -1.012) 6.948 6.998 ( -8.224 -4.748 -14.030) 16.942 7.061 ( -2.939 -1.697 9.687) 10.264 7.629 ( -2.112 -1.219 -0.050) 2.439 ======================= Grid point 191 (32/126) ======================= q-point: (-0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -11.304 -6.526 2.031) 13.210 1.174 ( -13.342 -7.703 7.183) 16.998 1.479 ( -1.411 -0.815 -4.452) 4.741 1.799 ( -1.492 -0.861 -2.236) 2.823 1.857 ( -7.494 -4.327 2.969) 9.148 2.147 ( 0.114 0.066 -0.466) 0.484 2.438 ( -3.115 -1.799 4.349) 5.644 2.704 ( -18.145 -10.476 0.618) 20.961 3.272 ( 6.200 3.580 -2.384) 7.546 5.623 ( -11.423 -6.595 2.239) 13.379 5.663 ( -10.889 -6.287 2.525) 12.825 6.154 ( -5.650 -3.262 -2.751) 7.080 6.671 ( -15.286 -8.825 -6.500) 18.810 7.016 ( -3.813 -2.202 1.895) 4.794 7.647 ( 3.232 1.866 0.412) 3.754 ======================= Grid point 192 (33/126) ======================= q-point: (-0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -13.442 -7.761 2.345) 15.697 0.872 ( -11.570 -6.680 12.667) 18.411 1.459 ( -0.107 -0.062 -4.765) 4.767 1.522 ( -20.573 -11.878 6.396) 24.602 1.743 ( -3.541 -2.044 -0.599) 4.133 2.139 ( -0.694 -0.401 -1.844) 2.010 2.357 ( -3.692 -2.132 6.402) 7.692 2.371 ( -8.765 -5.060 1.528) 10.236 3.383 ( 3.063 1.769 -3.162) 4.744 5.368 ( -9.542 -5.509 2.916) 11.397 5.432 ( -8.327 -4.808 3.968) 10.402 6.031 ( -4.458 -2.574 -3.087) 6.003 6.310 ( -14.351 -8.286 -5.438) 17.440 6.913 ( -3.826 -2.209 1.673) 4.724 7.746 ( 4.433 2.559 1.519) 5.339 ======================= Grid point 193 (34/126) ======================= q-point: (-0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -13.467 -7.775 5.159) 16.384 0.598 ( -14.670 -8.470 9.738) 19.539 1.000 ( -17.467 -10.085 24.514) 31.745 1.477 ( 1.616 0.933 -5.272) 5.592 1.639 ( -4.944 -2.855 -1.724) 5.964 2.128 ( 0.323 0.186 -0.176) 0.412 2.250 ( -2.594 -1.498 1.834) 3.512 2.264 ( -3.927 -2.267 7.844) 9.060 3.425 ( 0.764 0.441 -3.423) 3.535 5.187 ( -5.343 -3.085 3.217) 6.958 5.258 ( -7.018 -4.052 2.392) 8.449 5.949 ( -2.272 -1.312 -2.786) 3.827 6.026 ( -8.501 -4.908 -3.793) 10.524 6.881 ( 2.204 1.272 2.448) 3.531 7.841 ( 3.513 2.028 3.737) 5.516 ======================= Grid point 195 (35/126) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 5.321 13.362 6.028) 15.595 0.779 ( 4.389 12.753 11.586) 17.780 1.337 ( 10.267 18.181 4.502) 21.360 1.572 ( 8.149 2.216 -2.577) 8.829 1.693 ( 0.356 4.574 0.376) 4.603 2.135 ( 0.490 0.470 -1.549) 1.691 2.222 ( -3.527 4.672 2.865) 6.517 2.410 ( 7.402 6.050 5.930) 11.250 3.397 ( -1.462 -2.388 -3.316) 4.339 5.302 ( 3.848 9.142 2.411) 10.208 5.379 ( 4.001 7.065 3.802) 8.965 6.020 ( 4.429 3.859 -3.049) 6.618 6.177 ( 3.026 13.712 -5.549) 15.098 6.924 ( 4.836 2.798 2.742) 6.223 7.779 ( -1.852 -4.149 2.082) 4.998 ======================= Grid point 196 (36/126) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 8.215 8.682 7.978) 14.370 1.045 ( 6.847 15.077 1.653) 16.641 1.595 ( 6.807 1.549 -3.372) 7.753 1.714 ( 1.493 5.563 -1.252) 5.894 1.802 ( 5.993 5.795 2.991) 8.857 2.140 ( -0.332 -0.216 -1.141) 1.208 2.241 ( -0.365 5.810 0.240) 5.827 2.671 ( 12.117 10.382 4.847) 16.676 3.317 ( -3.495 -4.646 -2.687) 6.404 5.493 ( 5.744 9.834 1.099) 11.441 5.553 ( 6.494 9.261 1.742) 11.444 6.177 ( 7.575 4.698 -1.549) 9.047 6.399 ( 5.398 13.442 -7.896) 16.497 7.091 ( 9.057 4.508 4.068) 10.904 7.699 ( -2.292 -3.829 1.260) 4.637 ======================= Grid point 197 (37/126) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 9.728 6.882 2.891) 12.262 1.296 ( 5.930 11.567 -0.226) 13.001 1.676 ( 1.520 2.376 0.474) 2.860 1.781 ( 2.079 1.269 -3.149) 3.981 1.925 ( 2.690 2.208 1.641) 3.848 2.126 ( -0.433 -0.566 -0.835) 1.098 2.320 ( 1.980 6.325 -2.055) 6.939 2.996 ( 9.185 6.975 0.218) 11.535 3.202 ( -1.603 -2.401 0.402) 2.915 5.698 ( 7.110 7.754 -0.851) 10.555 5.792 ( 7.278 11.982 -1.207) 14.071 6.366 ( 7.087 5.712 1.016) 9.158 6.618 ( 5.271 9.395 -8.702) 13.848 7.316 ( 10.589 3.540 5.904) 12.630 7.629 ( -1.394 -2.344 0.448) 2.764 ======================= Grid point 198 (38/126) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 4.714 4.549 0.356) 6.560 1.515 ( 7.348 7.863 -2.429) 11.032 1.719 ( 0.285 2.879 2.357) 3.732 1.819 ( 1.239 0.924 -2.357) 2.818 1.956 ( 0.132 -0.199 1.077) 1.103 2.124 ( 1.202 -0.388 -0.767) 1.478 2.433 ( 2.564 7.141 -3.077) 8.188 2.933 ( -7.407 -6.408 -2.450) 10.096 3.390 ( 10.744 6.747 2.184) 12.873 5.902 ( 7.537 6.003 -2.899) 10.062 6.037 ( 5.936 11.682 -3.203) 13.490 6.531 ( 4.268 5.865 3.308) 7.972 6.760 ( 2.528 3.967 -6.405) 7.947 7.485 ( 4.887 -1.083 6.613) 8.294 7.641 ( 4.440 1.867 -1.122) 4.946 ======================= Grid point 199 (39/126) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 1.435 2.798 -0.811) 3.247 1.687 ( 4.361 3.888 -3.671) 6.900 1.740 ( -1.060 2.340 2.805) 3.804 1.850 ( 0.616 1.522 -1.151) 2.005 1.944 ( -0.398 -0.869 0.805) 1.249 2.185 ( 5.801 0.645 -0.623) 5.870 2.543 ( 1.299 6.669 -2.373) 7.197 2.723 ( -8.534 -5.143 -1.453) 10.069 3.598 ( 6.899 2.060 1.030) 7.273 6.080 ( 5.840 4.713 -4.238) 8.619 6.229 ( 3.417 8.410 -4.185) 9.996 6.632 ( 0.499 5.675 4.406) 7.202 6.791 ( -0.549 -0.479 -1.941) 2.073 7.508 ( 0.690 -1.472 2.450) 2.941 7.761 ( 5.310 0.426 0.270) 5.334 ======================= Grid point 200 (40/126) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -0.033 1.563 -1.041) 1.878 1.724 ( -2.856 1.416 2.124) 3.830 1.758 ( 0.997 1.267 -2.534) 3.003 1.868 ( -0.339 1.369 -0.962) 1.708 1.936 ( 0.578 -0.392 0.744) 1.020 2.285 ( 2.390 -2.817 -0.636) 3.749 2.557 ( -0.750 -2.054 -0.471) 2.236 2.634 ( -1.323 8.182 -1.521) 8.427 3.669 ( 1.116 -2.490 0.635) 2.802 6.194 ( 1.303 4.220 -4.712) 6.458 6.306 ( -0.678 0.546 -3.131) 3.250 6.663 ( -5.427 6.852 3.156) 9.293 6.774 ( 2.189 -1.424 1.511) 3.017 7.481 ( -2.068 -2.135 -0.003) 2.972 7.809 ( 1.106 -2.478 0.082) 2.715 ======================= Grid point 202 (41/126) ======================= q-point: (-0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -1.638 0.177 -0.023) 1.648 1.666 ( -4.659 0.516 0.119) 4.689 1.760 ( -1.806 -0.119 -0.618) 1.913 1.852 ( -2.220 -0.217 -1.348) 2.606 1.958 ( 1.426 0.284 1.450) 2.053 2.189 ( -4.375 -4.478 -0.539) 6.283 2.582 ( -0.400 1.305 -0.822) 1.593 2.755 ( 6.703 6.722 -0.385) 9.500 3.584 ( -5.887 -5.783 0.596) 8.274 6.190 ( -6.674 1.660 -2.113) 7.195 6.229 ( -3.682 -4.273 -2.755) 6.277 6.569 ( -9.167 2.450 2.652) 9.852 6.869 ( 5.566 3.802 -0.033) 6.740 7.376 ( -6.276 -4.227 -1.234) 7.667 7.757 ( -2.683 -3.943 -0.133) 4.771 ======================= Grid point 203 (42/126) ======================= q-point: (-0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -5.469 -2.657 2.356) 6.521 1.575 ( -5.401 -1.054 -2.177) 5.918 1.650 ( -9.114 -0.937 1.183) 9.238 1.819 ( -0.670 -0.158 -2.491) 2.584 1.969 ( -0.423 -0.520 2.220) 2.319 2.125 ( 0.152 -0.892 -1.038) 1.377 2.551 ( -3.481 0.256 1.267) 3.714 2.962 ( 9.235 3.898 -1.788) 10.182 3.344 ( -13.158 -6.936 0.931) 14.903 6.005 ( -9.513 -5.763 0.666) 11.143 6.091 ( -10.458 -0.488 -1.540) 10.582 6.417 ( -9.162 0.633 0.183) 9.186 7.000 ( 3.409 2.801 -4.938) 6.622 7.172 ( -10.086 -5.342 1.703) 11.540 7.659 ( -3.361 -3.032 -0.181) 4.530 ======================= Grid point 204 (43/126) ======================= q-point: (-0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -10.120 -6.110 3.996) 12.478 1.381 ( -12.976 -2.944 2.936) 13.626 1.541 ( -4.656 2.899 -4.365) 7.010 1.807 ( -0.641 -0.747 -2.056) 2.279 1.928 ( -3.510 -1.376 2.007) 4.271 2.137 ( 0.983 -0.182 -0.460) 1.101 2.471 ( -4.011 -2.572 3.366) 5.833 2.961 ( -17.452 -5.807 -1.126) 18.428 3.176 ( 6.907 2.364 -0.590) 7.324 5.762 ( -10.770 -5.419 1.597) 12.162 5.850 ( -14.306 -2.011 1.164) 14.493 6.264 ( -8.372 0.195 -2.340) 8.695 6.846 ( -13.443 -8.145 -8.979) 18.102 7.080 ( -2.953 2.495 5.099) 6.399 7.616 ( 1.081 -0.029 0.003) 1.082 ======================= Grid point 205 (44/126) ======================= q-point: (-0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -11.572 -5.794 7.333) 14.874 1.091 ( -16.223 -2.359 3.606) 16.786 1.501 ( -3.862 2.960 -4.844) 6.866 1.762 ( -5.415 -2.454 -1.907) 6.244 1.788 ( -8.927 -1.458 4.240) 9.990 2.144 ( -0.015 -0.251 -0.988) 1.020 2.351 ( -4.285 -6.366 3.718) 8.527 2.602 ( -16.388 0.570 2.124) 16.535 3.316 ( 5.899 0.845 -2.569) 6.490 5.521 ( -11.277 -2.982 2.416) 11.912 5.575 ( -12.567 -2.706 2.672) 13.129 6.125 ( -7.355 0.495 -3.075) 7.987 6.501 ( -15.415 -7.164 -6.695) 18.269 7.009 ( -6.553 1.876 2.759) 7.353 7.683 ( 4.595 1.439 0.842) 4.888 ======================= Grid point 210 (45/126) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 4.668 11.280 5.180) 13.261 1.332 ( 4.376 12.015 0.679) 12.805 1.626 ( 6.206 1.918 -3.812) 7.532 1.784 ( -0.211 2.147 -1.294) 2.516 1.911 ( 2.055 3.677 1.921) 4.629 2.131 ( -0.777 -0.709 -0.720) 1.275 2.388 ( -0.852 7.905 2.070) 8.215 2.922 ( 9.231 12.579 -0.407) 15.608 3.203 ( -2.729 -5.521 -0.480) 6.177 5.688 ( 3.823 9.650 0.910) 10.419 5.816 ( 6.481 14.694 0.838) 16.081 6.296 ( 7.090 6.541 -2.238) 9.902 6.690 ( 1.035 14.326 -8.444) 16.661 7.170 ( 8.501 2.445 5.683) 10.514 7.623 ( -0.987 -2.780 0.219) 2.958 ======================= Grid point 211 (46/126) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 5.366 8.015 2.316) 9.920 1.504 ( 3.888 8.550 -1.314) 9.484 1.732 ( 2.562 3.031 0.080) 3.969 1.809 ( 0.962 1.462 -2.358) 2.937 1.952 ( 0.335 0.465 1.388) 1.502 2.110 ( -0.356 -1.013 -1.018) 1.480 2.484 ( 1.475 8.915 0.102) 9.037 2.978 ( -4.891 -5.667 -3.237) 8.155 3.288 ( 8.636 7.626 2.340) 11.756 5.859 ( 4.983 8.035 -0.959) 9.503 6.082 ( 5.586 14.864 -0.387) 15.884 6.487 ( 6.680 5.370 -0.408) 8.581 6.818 ( -0.913 9.905 -7.620) 12.531 7.338 ( 8.935 -1.507 7.042) 11.476 7.608 ( 1.044 0.546 -0.826) 1.439 ======================= Grid point 212 (47/126) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 1.908 4.308 0.472) 4.735 1.659 ( 4.244 5.986 -2.818) 7.861 1.784 ( -0.136 3.108 1.825) 3.607 1.853 ( 1.553 2.712 -1.445) 3.443 1.942 ( -0.652 -1.013 0.898) 1.503 2.111 ( 2.203 -0.800 -0.974) 2.539 2.593 ( 0.677 5.629 -0.419) 5.685 2.819 ( -6.341 -2.117 -2.096) 7.006 3.489 ( 7.262 2.394 1.403) 7.774 6.028 ( 5.509 6.263 -2.304) 8.653 6.301 ( 2.164 12.999 -0.856) 13.206 6.622 ( 4.410 1.327 1.205) 4.760 6.867 ( -3.472 7.760 -3.660) 9.256 7.441 ( 5.063 -2.551 4.085) 6.987 7.669 ( 4.364 0.240 -0.577) 4.409 ======================= Grid point 213 (48/126) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -0.013 2.496 -0.318) 2.516 1.754 ( 1.573 2.669 -2.658) 4.082 1.793 ( -2.138 2.553 1.535) 3.667 1.900 ( -0.377 3.401 -0.574) 3.470 1.921 ( -0.025 -1.266 0.516) 1.367 2.185 ( 5.726 -0.650 -0.784) 5.816 2.555 ( -2.914 -5.111 0.210) 5.887 2.785 ( -3.718 10.373 -1.356) 11.102 3.589 ( 4.223 -2.976 1.082) 5.279 6.176 ( 4.400 4.556 -3.094) 7.049 6.393 ( -3.660 6.445 -0.034) 7.411 6.693 ( 4.297 -1.321 1.522) 4.746 6.866 ( -6.370 9.735 -0.138) 11.635 7.473 ( 0.925 -1.864 0.875) 2.258 7.731 ( 3.813 -3.375 -0.327) 5.103 ======================= Grid point 214 (49/126) ======================= q-point: (-0.54 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -1.303 1.286 -0.152) 1.837 1.757 ( -3.864 1.154 -0.045) 4.033 1.785 ( -0.631 1.712 -1.048) 2.104 1.899 ( -2.188 1.221 -0.600) 2.577 1.932 ( 1.391 0.410 0.697) 1.609 2.199 ( -1.870 -4.937 -0.317) 5.289 2.537 ( 4.813 -0.138 -0.450) 4.836 2.823 ( -3.698 9.242 0.085) 9.955 3.579 ( -0.311 -5.784 0.748) 5.840 6.241 ( -1.478 -1.267 -1.968) 2.768 6.342 ( -5.647 4.792 -0.464) 7.421 6.709 ( -2.211 -2.577 2.524) 4.231 6.884 ( -2.338 11.446 -0.326) 11.687 7.424 ( -3.553 -3.507 -0.682) 5.039 7.730 ( 0.896 -4.786 -0.406) 4.886 ======================= Grid point 215 (50/126) ======================= q-point: (-0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -3.770 -0.323 1.093) 3.938 1.674 ( -6.011 -0.261 -1.437) 6.185 1.768 ( -3.609 1.206 0.509) 3.839 1.849 ( -3.278 -0.061 -1.876) 3.777 1.959 ( 1.025 -0.262 1.787) 2.077 2.116 ( -0.980 -2.446 -0.901) 2.785 2.610 ( -0.214 1.197 -0.029) 1.217 2.873 ( 3.010 4.022 0.059) 5.024 3.461 ( -6.501 -5.119 0.470) 8.288 6.102 ( -7.818 -4.989 0.321) 9.279 6.290 ( -8.591 4.935 -1.464) 10.015 6.587 ( -7.962 -0.943 1.102) 8.093 6.989 ( 1.834 6.832 -2.534) 7.515 7.278 ( -7.310 -4.655 0.569) 8.685 7.674 ( -1.870 -3.495 -0.349) 3.979 ======================= Grid point 216 (51/126) ======================= q-point: (-0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -9.048 -2.469 2.999) 9.847 1.536 ( -8.135 -2.009 -0.433) 8.390 1.686 ( -6.413 3.054 -1.376) 7.235 1.815 ( -1.008 -0.357 -2.234) 2.477 1.956 ( -0.877 -0.524 1.834) 2.100 2.112 ( 1.254 -0.386 -1.004) 1.652 2.541 ( -6.148 -1.707 2.086) 6.713 2.999 ( 6.923 -0.284 -2.863) 7.497 3.254 ( -11.870 -1.036 1.513) 12.011 5.896 ( -9.669 -3.884 0.470) 10.430 6.106 ( -14.584 0.481 0.508) 14.600 6.437 ( -8.974 1.454 -1.702) 9.249 6.960 ( -7.915 -6.762 -10.524) 14.803 7.176 ( -2.712 6.115 8.428) 10.760 7.613 ( -1.450 -1.226 -0.472) 1.956 ======================= Grid point 224 (52/126) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 2.180 4.855 1.320) 5.483 1.660 ( 3.057 6.621 -1.807) 7.513 1.795 ( 2.254 2.475 0.808) 3.444 1.850 ( 2.029 3.181 -1.956) 4.250 1.949 ( -0.922 -0.511 1.447) 1.790 2.090 ( -0.567 -0.702 -1.072) 1.401 2.621 ( 0.535 1.599 0.495) 1.758 2.894 ( -2.305 0.096 -0.971) 2.503 3.416 ( 3.847 4.273 0.882) 5.817 6.029 ( 2.640 8.315 -0.470) 8.736 6.361 ( 6.843 11.028 1.095) 13.024 6.566 ( 2.123 2.423 -0.598) 3.276 7.017 ( -1.664 8.630 -6.335) 10.835 7.290 ( 7.197 -1.593 5.339) 9.102 7.633 ( 0.425 1.248 -0.656) 1.472 ======================= Grid point 225 (53/126) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 0.575 2.460 0.350) 2.551 1.758 ( 1.663 3.609 -2.113) 4.500 1.837 ( 0.275 2.090 0.502) 2.167 1.906 ( -0.224 -1.116 0.022) 1.138 1.955 ( 0.408 5.609 0.323) 5.633 2.093 ( 2.925 -0.941 -0.681) 3.148 2.551 ( -3.384 -6.538 0.263) 7.367 2.945 ( -0.724 10.791 -0.251) 10.818 3.482 ( 3.171 -3.029 1.140) 4.531 6.161 ( 3.400 6.678 -0.976) 7.557 6.529 ( -3.743 5.849 2.292) 7.312 6.587 ( 5.839 -1.203 0.791) 6.014 7.080 ( -3.897 11.857 -2.594) 12.747 7.393 ( 5.994 -1.929 1.656) 6.511 7.640 ( 1.254 -3.148 -0.891) 3.504 ======================= Grid point 226 (54/126) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -0.642 1.350 0.137) 1.501 1.799 ( -0.396 1.670 -1.584) 2.336 1.840 ( -2.025 1.846 0.029) 2.740 1.893 ( 0.967 -1.303 0.172) 1.632 1.984 ( -2.525 4.448 -0.035) 5.115 2.154 ( 2.310 -2.481 -0.248) 3.399 2.456 ( 1.480 -3.673 0.509) 3.992 3.015 ( -5.107 10.875 0.284) 12.018 3.484 ( 3.245 -6.700 1.102) 7.526 6.264 ( 0.210 3.697 -0.981) 3.830 6.453 ( -3.100 -0.495 1.427) 3.448 6.677 ( 1.533 0.543 3.386) 3.757 7.111 ( -6.467 12.614 -1.365) 14.241 7.431 ( -0.527 -2.373 -0.269) 2.445 7.629 ( 3.689 -6.051 -1.139) 7.178 ======================= Grid point 228 (55/126) ======================= q-point: (-0.54 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -2.131 0.384 0.429) 2.207 1.765 ( -3.889 -0.154 -1.471) 4.161 1.825 ( -1.937 1.694 -0.177) 2.579 1.906 ( 0.245 -0.160 -0.166) 0.337 1.962 ( -3.749 1.679 0.509) 4.139 2.103 ( -1.003 -3.732 -0.286) 3.875 2.542 ( 7.176 0.475 -0.065) 7.192 2.973 ( -7.611 3.973 0.796) 8.622 3.468 ( 0.599 -3.474 0.672) 3.589 6.193 ( -6.812 -2.413 0.077) 7.227 6.462 ( -2.401 6.198 -0.303) 6.654 6.639 ( -2.764 -4.286 3.251) 6.048 7.116 ( -6.010 8.767 -2.356) 10.887 7.336 ( -4.325 -3.946 0.284) 5.862 7.642 ( 2.096 -2.758 -0.739) 3.542 ======================= Grid point 239 (56/126) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 0.381 0.716 0.306) 0.867 1.817 ( 1.079 2.239 -1.233) 2.774 1.867 ( 0.634 -0.917 -0.368) 1.174 1.873 ( -0.902 -0.011 -0.212) 0.927 2.075 ( 4.974 0.875 0.094) 5.051 2.080 ( -2.871 3.288 0.166) 4.368 2.419 ( -2.570 -4.811 0.688) 5.498 3.162 ( 4.588 8.966 0.815) 10.105 3.378 ( -3.101 -6.150 1.025) 6.964 6.299 ( 2.627 6.223 0.293) 6.761 6.447 ( -2.039 -5.895 0.719) 6.279 6.683 ( 1.212 3.161 4.721) 5.809 7.312 ( 2.681 8.771 -2.031) 9.393 7.367 ( 3.074 0.288 0.080) 3.088 7.540 ( -3.797 -6.072 -1.724) 7.366 ======================= Grid point 362 (57/126) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 0.000 0.000 7.509) 7.509 0.413 ( -0.000 0.000 7.509) 7.509 1.430 ( 0.000 0.000 -4.394) 4.394 1.430 ( 0.000 -0.000 -4.394) 4.394 1.571 ( 0.000 0.000 32.118) 32.118 2.199 ( -0.000 0.000 -0.689) 0.689 2.342 ( 0.000 -0.000 7.428) 7.428 2.342 ( 0.000 0.000 7.428) 7.428 3.330 ( 0.000 0.000 -6.702) 6.702 5.207 ( 0.000 0.000 4.993) 4.993 5.207 ( 0.000 0.000 4.993) 4.993 5.867 ( 0.000 0.000 -3.692) 3.692 5.867 ( 0.000 0.000 -3.692) 3.692 6.823 ( -0.000 0.000 -7.652) 7.652 8.017 ( 0.000 0.000 5.194) 5.194 ======================= Grid point 363 (58/126) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 9.019 5.207 5.142) 11.615 0.769 ( 19.236 11.106 4.715) 22.706 1.333 ( -2.274 -1.313 3.944) 4.738 1.494 ( 2.759 1.593 -5.088) 6.003 1.684 ( 6.488 3.746 19.111) 20.526 2.164 ( -2.021 -1.167 -0.328) 2.356 2.283 ( -2.107 -1.217 7.896) 8.263 2.451 ( 6.298 3.636 6.222) 9.570 3.321 ( -0.885 -0.511 -6.591) 6.670 5.247 ( 3.619 2.089 4.268) 5.973 5.343 ( 8.615 4.974 5.132) 11.193 5.860 ( 1.348 0.778 -5.825) 6.029 5.933 ( 4.511 2.604 -3.338) 6.186 6.867 ( 4.277 2.470 -4.167) 6.462 7.942 ( -5.187 -2.995 4.991) 7.797 ======================= Grid point 364 (59/126) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 12.796 7.388 2.082) 14.922 1.089 ( 6.760 3.903 12.408) 14.659 1.426 ( 9.585 5.534 -5.373) 12.303 1.555 ( 2.368 1.367 -4.939) 5.645 1.830 ( 5.568 3.214 11.026) 12.763 2.128 ( -0.930 -0.537 -0.862) 1.377 2.247 ( -0.817 -0.472 6.534) 6.602 2.642 ( 9.728 5.616 5.641) 12.569 3.282 ( -2.500 -1.443 -6.283) 6.915 5.371 ( 6.524 3.766 2.732) 8.013 5.518 ( 5.626 3.248 6.034) 8.867 5.992 ( 9.769 5.640 -9.024) 14.446 6.077 ( 7.381 4.262 -2.388) 8.851 7.029 ( 8.946 5.165 -0.396) 10.338 7.813 ( -5.253 -3.033 2.780) 6.673 ======================= Grid point 365 (60/126) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 11.078 6.396 1.451) 12.874 1.226 ( 6.272 3.621 10.198) 12.508 1.611 ( 2.546 1.470 -4.187) 5.116 1.626 ( 5.871 3.390 -6.463) 9.367 1.941 ( 3.362 1.941 5.241) 6.523 2.115 ( -0.258 -0.149 -0.961) 1.006 2.247 ( 0.900 0.520 3.850) 3.988 2.906 ( 11.444 6.607 3.909) 13.780 3.203 ( -3.507 -2.025 -4.979) 6.418 5.547 ( 8.070 4.659 0.868) 9.358 5.649 ( 6.011 3.470 2.562) 7.398 6.270 ( 12.364 7.139 -7.527) 16.140 6.272 ( 8.669 5.005 -0.941) 10.055 7.271 ( 10.873 6.278 1.005) 12.595 7.700 ( -4.111 -2.374 0.829) 4.819 ======================= Grid point 366 (61/126) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 6.221 3.592 1.228) 7.288 1.394 ( 7.337 4.236 4.531) 9.608 1.682 ( 3.325 1.920 -2.174) 4.412 1.724 ( 3.135 1.810 -4.366) 5.672 1.982 ( 0.370 0.214 2.013) 2.058 2.115 ( 0.385 0.222 -0.574) 0.726 2.292 ( 2.795 1.614 0.676) 3.297 2.985 ( -5.702 -3.292 -2.456) 7.027 3.290 ( 11.074 6.394 1.224) 12.846 5.743 ( 8.062 4.654 -0.887) 9.351 5.809 ( 7.294 4.211 -1.188) 8.506 6.473 ( 7.817 4.513 0.826) 9.064 6.542 ( 10.021 5.786 -4.732) 12.502 7.525 ( 9.964 5.753 0.750) 11.530 7.617 ( -2.884 -1.665 0.090) 3.331 ======================= Grid point 367 (62/126) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 2.537 1.465 0.003) 2.930 1.548 ( 5.291 3.055 -0.916) 6.178 1.753 ( 2.176 1.256 0.922) 2.676 1.793 ( 2.493 1.439 -1.853) 3.423 1.975 ( -0.657 -0.380 0.951) 1.217 2.153 ( 3.404 1.965 -0.178) 3.935 2.374 ( 3.829 2.211 -1.925) 4.823 2.804 ( -8.517 -4.917 -1.913) 10.019 3.541 ( 8.844 5.106 1.040) 10.265 5.918 ( 6.379 3.683 -2.355) 7.733 5.983 ( 6.982 4.031 -4.107) 9.048 6.628 ( 4.912 2.836 2.658) 6.264 6.730 ( 5.590 3.227 -1.464) 6.619 7.560 ( -1.962 -1.133 -0.708) 2.373 7.727 ( 6.627 3.826 0.563) 7.673 ======================= Grid point 368 (63/126) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 1.100 0.635 -1.045) 1.645 1.647 ( 3.152 1.820 -3.864) 5.308 1.774 ( -0.502 -0.290 2.806) 2.865 1.831 ( 0.754 0.435 -0.742) 1.144 1.961 ( -0.360 -0.208 0.886) 0.979 2.278 ( 5.788 3.341 -0.101) 6.684 2.459 ( 3.057 1.765 -3.170) 4.744 2.608 ( -6.874 -3.969 -1.008) 8.001 3.687 ( 3.165 1.828 0.646) 3.712 6.035 ( 3.262 1.884 -3.551) 5.177 6.126 ( 4.582 2.645 -6.395) 8.299 6.696 ( 0.627 0.362 4.230) 4.292 6.814 ( 1.802 1.041 1.364) 2.489 7.514 ( -2.145 -1.238 -0.716) 2.578 7.829 ( 1.847 1.067 0.116) 2.136 ======================= Grid point 369 (64/126) ======================= q-point: (-0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 0.439 0.253 -1.438) 1.525 1.701 ( 1.395 0.805 -3.988) 4.301 1.727 ( -3.503 -2.022 3.159) 5.132 1.834 ( -0.724 -0.418 -0.955) 1.269 1.968 ( 1.111 0.641 0.770) 1.496 2.276 ( -6.190 -3.574 -0.204) 7.150 2.512 ( 1.315 0.759 -3.359) 3.686 2.611 ( 7.236 4.178 -0.995) 8.415 3.684 ( -3.553 -2.051 0.737) 4.169 6.067 ( -0.618 -0.357 -4.417) 4.474 6.179 ( -0.512 -0.295 -7.244) 7.268 6.656 ( -3.938 -2.273 5.176) 6.889 6.842 ( 1.012 0.584 1.133) 1.628 7.444 ( -3.924 -2.266 0.459) 4.554 7.817 ( -2.685 -1.550 0.019) 3.100 ======================= Grid point 370 (65/126) ======================= q-point: (-0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -0.238 -0.137 -0.995) 1.032 1.606 ( -6.668 -3.850 2.179) 8.002 1.707 ( -1.993 -1.150 -1.639) 2.825 1.775 ( -3.573 -2.063 -2.277) 4.712 2.011 ( 1.896 1.095 1.138) 2.468 2.133 ( -4.016 -2.318 -0.488) 4.662 2.524 ( -0.149 -0.086 -2.825) 2.830 2.817 ( 8.881 5.128 -2.254) 10.500 3.517 ( -10.313 -5.954 1.505) 12.003 6.006 ( -4.484 -2.589 -4.520) 6.873 6.099 ( -5.832 -3.367 -5.175) 8.493 6.517 ( -7.420 -4.284 5.054) 9.948 6.850 ( -1.434 -0.828 -5.271) 5.525 7.337 ( -4.457 -2.573 4.781) 7.024 7.719 ( -4.930 -2.846 -0.145) 5.694 ======================= Grid point 371 (66/126) ======================= q-point: (-0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -7.975 -4.604 4.120) 10.089 1.443 ( -2.719 -1.570 -3.733) 4.878 1.540 ( -9.869 -5.698 2.143) 11.595 1.746 ( -0.284 -0.164 -4.397) 4.409 2.012 ( -1.748 -1.009 3.160) 3.749 2.115 ( 1.356 0.783 -1.521) 2.183 2.511 ( -0.850 -0.491 -1.584) 1.864 2.999 ( 4.538 2.620 -3.122) 6.100 3.216 ( -12.895 -7.445 2.524) 15.102 5.858 ( -7.737 -4.467 -3.028) 9.433 5.924 ( -8.400 -4.850 -1.392) 9.799 6.321 ( -8.601 -4.966 3.335) 10.477 6.725 ( -9.175 -5.297 -12.202) 16.160 7.244 ( -4.122 -2.380 8.291) 9.560 7.627 ( -1.576 -0.910 -0.072) 1.822 ======================= Grid point 372 (67/126) ======================= q-point: (-0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -12.061 -6.963 1.560) 14.014 1.297 ( -9.989 -5.767 5.002) 12.572 1.411 ( -1.124 -0.649 -1.885) 2.288 1.722 ( -2.373 -1.370 -5.304) 5.970 1.946 ( -3.887 -2.244 5.364) 6.994 2.135 ( -0.062 -0.036 -0.677) 0.681 2.487 ( -1.166 -0.673 0.361) 1.394 2.766 ( -16.036 -9.258 5.569) 19.336 3.200 ( 4.737 2.735 -4.786) 7.268 5.649 ( -9.431 -5.445 0.024) 10.890 5.720 ( -8.387 -4.842 2.829) 10.090 6.126 ( -7.456 -4.305 0.365) 8.617 6.447 ( -13.269 -7.661 -13.110) 20.165 7.108 ( -6.963 -4.020 5.303) 9.631 7.667 ( 4.284 2.473 1.397) 5.140 ======================= Grid point 373 (68/126) ======================= q-point: (-0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -12.305 -7.104 1.619) 14.300 1.063 ( -10.658 -6.154 6.541) 13.937 1.389 ( -0.585 -0.338 -1.987) 2.099 1.591 ( -8.658 -4.999 -3.431) 10.570 1.829 ( -5.453 -3.148 11.264) 12.904 2.120 ( -0.426 -0.246 -0.035) 0.493 2.454 ( -1.690 -0.976 2.851) 3.455 2.462 ( -8.395 -4.847 7.485) 12.247 3.289 ( 2.484 1.434 -6.113) 6.752 5.432 ( -8.374 -4.835 2.918) 10.100 5.530 ( -7.806 -4.507 5.600) 10.611 5.975 ( -5.174 -2.987 -2.119) 6.339 6.134 ( -12.028 -6.944 -11.171) 17.824 6.948 ( -5.810 -3.355 1.393) 6.852 7.797 ( 6.111 3.528 3.100) 7.707 ======================= Grid point 374 (69/126) ======================= q-point: (-0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -9.856 -5.690 4.143) 12.111 0.715 ( -18.405 -10.626 4.446) 21.712 1.390 ( 0.857 0.495 -3.062) 3.218 1.434 ( -2.176 -1.256 5.390) 5.947 1.691 ( -6.378 -3.682 16.596) 18.157 2.149 ( 2.807 1.621 0.793) 3.337 2.342 ( -2.496 -1.441 7.095) 7.658 2.405 ( -2.416 -1.395 5.461) 6.133 3.323 ( 0.671 0.388 -6.591) 6.637 5.270 ( -4.866 -2.809 4.596) 7.259 5.331 ( -8.583 -4.956 4.694) 10.966 5.884 ( -2.333 -1.347 -3.373) 4.317 5.925 ( -4.979 -2.875 -6.196) 8.452 6.849 ( -2.395 -1.383 -3.741) 4.652 7.940 ( 5.465 3.155 5.031) 8.071 ======================= Grid point 376 (70/126) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 5.254 14.869 2.251) 15.929 1.006 ( 8.143 9.785 7.901) 14.983 1.365 ( 1.235 3.285 -1.582) 3.849 1.548 ( 3.505 5.807 -3.635) 7.696 1.793 ( 3.284 5.722 12.772) 14.375 2.124 ( 0.001 -1.112 -0.025) 1.113 2.319 ( -4.227 4.086 6.529) 8.786 2.530 ( 8.080 4.265 5.278) 10.551 3.299 ( -1.360 -1.859 -6.306) 6.714 5.365 ( 2.579 8.736 3.577) 9.786 5.476 ( 4.128 7.035 5.849) 10.037 5.929 ( 2.605 5.242 -6.099) 8.453 6.054 ( 4.297 9.818 -6.021) 12.293 6.944 ( 5.934 5.084 -0.506) 7.831 7.841 ( -2.984 -6.087 3.556) 7.656 ======================= Grid point 377 (71/126) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 6.964 13.039 2.262) 14.954 1.175 ( 4.550 5.757 9.975) 12.384 1.494 ( 7.638 1.541 -5.699) 9.653 1.648 ( 1.034 5.652 -5.216) 7.760 1.906 ( 3.289 3.658 6.960) 8.523 2.119 ( -0.294 -0.049 -0.926) 0.973 2.301 ( -3.021 5.427 5.261) 8.140 2.768 ( 11.463 6.997 4.326) 14.109 3.234 ( -2.824 -3.215 -5.438) 6.919 5.529 ( 3.885 10.569 2.307) 11.495 5.608 ( 3.982 6.267 3.819) 8.349 6.102 ( 9.736 5.482 -5.725) 12.555 6.260 ( 5.609 12.050 -5.433) 14.359 7.147 ( 9.669 6.120 1.405) 11.529 7.728 ( -3.089 -4.873 1.493) 5.960 ======================= Grid point 378 (72/126) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 5.609 7.938 3.426) 10.306 1.334 ( 5.250 7.096 4.593) 9.950 1.632 ( 5.733 2.371 -4.208) 7.496 1.708 ( 1.032 2.878 -4.342) 5.310 1.972 ( 1.316 0.980 2.913) 3.344 2.108 ( -0.292 -0.666 -0.910) 1.165 2.327 ( -1.206 6.930 2.759) 7.556 2.995 ( 2.861 -0.097 -0.275) 2.876 3.195 ( 4.600 3.360 -1.145) 5.810 5.698 ( 4.622 7.583 0.919) 8.928 5.778 ( 4.781 10.955 -0.059) 11.953 6.350 ( 11.014 4.926 -2.650) 12.353 6.484 ( 5.896 10.493 -4.456) 12.835 7.393 ( 10.700 5.188 1.828) 12.032 7.635 ( -2.287 -3.677 0.089) 4.331 ======================= Grid point 379 (73/126) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 2.193 4.808 1.381) 5.462 1.494 ( 5.283 5.407 0.704) 7.592 1.739 ( 2.091 3.186 -0.805) 3.895 1.764 ( 3.069 2.323 -2.803) 4.762 1.979 ( -0.395 -0.498 1.256) 1.407 2.108 ( 1.614 -0.787 -0.727) 1.938 2.400 ( 0.297 8.443 0.087) 8.449 2.885 ( -6.565 -5.785 -2.160) 9.013 3.425 ( 10.102 5.983 1.106) 11.793 5.860 ( 5.612 5.895 -1.111) 8.215 5.976 ( 3.372 12.230 -2.480) 12.926 6.572 ( 7.660 4.884 0.634) 9.107 6.669 ( 4.789 6.217 -2.590) 8.265 7.567 ( -0.477 -3.125 0.887) 3.283 7.620 ( 8.316 3.270 -0.247) 8.939 ======================= Grid point 380 (74/126) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 0.167 3.028 -0.215) 3.040 1.618 ( 3.165 3.692 -2.704) 5.564 1.784 ( 0.326 1.587 1.040) 1.925 1.832 ( 0.922 2.486 -0.339) 2.673 1.961 ( -0.424 -1.071 0.796) 1.401 2.173 ( 6.107 0.197 -0.531) 6.134 2.499 ( 0.376 8.942 -1.623) 9.095 2.695 ( -7.831 -4.993 -1.219) 9.367 3.618 ( 6.423 1.987 0.832) 6.775 6.010 ( 4.493 5.058 -2.503) 7.214 6.134 ( 0.916 10.204 -4.561) 11.214 6.711 ( 2.303 4.594 3.078) 5.990 6.774 ( 2.544 1.486 0.145) 2.950 7.526 ( -0.927 -2.061 -0.519) 2.319 7.766 ( 5.525 -0.172 0.031) 5.528 ======================= Grid point 381 (75/126) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -0.498 2.168 -0.962) 2.424 1.689 ( 1.531 2.203 -3.890) 4.726 1.774 ( -2.638 0.217 2.473) 3.622 1.852 ( -0.761 1.578 -0.503) 1.822 1.952 ( 0.695 -0.577 0.759) 1.179 2.270 ( 2.682 -2.987 -0.799) 4.093 2.544 ( -2.516 -1.600 -0.711) 3.065 2.596 ( -0.080 9.573 -2.029) 9.786 3.684 ( 0.931 -2.203 0.784) 2.517 6.110 ( 0.618 4.751 -3.361) 5.852 6.204 ( -2.147 4.744 -5.948) 7.905 6.741 ( -4.261 3.997 3.922) 7.036 6.812 ( 2.387 -0.899 2.047) 3.271 7.478 ( -2.390 -2.282 -0.329) 3.321 7.808 ( 1.133 -3.007 -0.188) 3.218 ======================= Grid point 383 (76/126) ======================= q-point: (-0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.913 1.417 -0.954) 1.936 1.691 ( -5.527 -1.452 2.018) 6.060 1.721 ( -0.278 1.124 -3.030) 3.244 1.828 ( -3.359 -0.336 -0.865) 3.485 1.980 ( 2.308 0.574 0.601) 2.453 2.178 ( -4.677 -4.877 -0.456) 6.773 2.552 ( -0.392 2.546 -1.951) 3.232 2.733 ( 5.820 6.919 -1.634) 9.188 3.602 ( -5.618 -5.551 1.112) 7.976 6.119 ( -5.668 5.090 -3.669) 8.456 6.151 ( -4.500 -2.496 -5.256) 7.355 6.646 ( -8.663 0.612 4.371) 9.722 6.849 ( 1.225 0.642 -1.558) 2.084 7.389 ( -4.205 -2.885 2.111) 5.519 7.753 ( -2.641 -4.249 -0.205) 5.007 ======================= Grid point 384 (77/126) ======================= q-point: (-0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -2.147 -0.376 1.078) 2.432 1.542 ( -8.263 -1.966 -0.059) 8.494 1.669 ( -8.219 -1.863 0.545) 8.446 1.754 ( -1.241 -0.273 -3.919) 4.120 2.019 ( 0.402 -0.445 2.291) 2.368 2.096 ( 0.113 -1.099 -1.629) 1.968 2.549 ( -2.408 1.950 -1.441) 3.417 2.914 ( 7.362 3.736 -2.615) 8.660 3.376 ( -11.990 -6.932 1.902) 13.980 5.985 ( -8.812 -2.994 -2.466) 9.628 6.037 ( -8.338 0.990 -3.400) 9.059 6.460 ( -10.755 -2.000 3.558) 11.503 6.817 ( -5.386 -2.259 -9.313) 10.993 7.298 ( -3.346 -0.702 7.276) 8.039 7.652 ( -3.279 -3.302 -0.450) 4.675 ======================= Grid point 385 (78/126) ======================= q-point: (-0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -10.391 -3.993 4.239) 11.911 1.429 ( -7.178 -3.014 1.011) 7.851 1.465 ( -7.928 1.133 -2.087) 8.276 1.741 ( -0.890 -0.388 -4.499) 4.603 1.985 ( -2.329 -1.334 3.411) 4.340 2.120 ( 1.582 -0.179 -1.184) 1.984 2.511 ( -2.645 -0.510 0.369) 2.719 2.962 ( -10.358 -4.751 1.495) 11.493 3.151 ( 0.174 0.749 -2.025) 2.166 5.783 ( -9.362 -3.893 0.340) 10.145 5.858 ( -11.560 -0.728 -0.498) 11.594 6.245 ( -10.017 -2.698 0.543) 10.388 6.612 ( -12.080 -5.216 -11.731) 17.628 7.218 ( -6.730 0.320 6.725) 9.520 7.619 ( 2.263 0.137 0.329) 2.291 ======================= Grid point 386 (79/126) ======================= q-point: (-0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -14.102 -2.176 2.624) 14.509 1.200 ( -10.111 -3.448 6.350) 12.427 1.416 ( -2.990 1.511 -3.207) 4.638 1.687 ( -4.718 -1.831 -5.495) 7.470 1.907 ( -5.071 -1.163 7.116) 8.815 2.127 ( -0.337 -0.548 -0.676) 0.933 2.432 ( -3.033 -5.785 3.884) 7.599 2.672 ( -13.704 1.339 4.741) 14.563 3.236 ( 4.468 0.714 -5.316) 6.981 5.574 ( -10.799 -2.314 2.407) 11.304 5.640 ( -9.309 -2.960 3.738) 10.459 6.061 ( -7.975 -1.489 -3.154) 8.704 6.318 ( -14.184 -4.521 -10.067) 17.971 7.075 ( -9.064 1.128 3.154) 9.663 7.712 ( 5.974 1.667 1.794) 6.456 ======================= Grid point 391 (80/126) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 3.710 9.162 5.840) 11.481 1.359 ( 2.567 10.267 2.209) 10.811 1.537 ( 7.463 3.411 -4.566) 9.390 1.727 ( 0.126 2.119 -4.346) 4.837 1.967 ( 0.879 2.182 3.400) 4.134 2.113 ( -0.966 -0.850 -1.087) 1.685 2.446 ( -2.319 7.459 3.290) 8.476 2.928 ( 6.486 7.094 1.388) 9.712 3.171 ( 0.211 -1.224 -2.892) 3.148 5.716 ( 2.266 8.142 1.798) 8.640 5.837 ( 5.217 14.312 1.158) 15.277 6.235 ( 7.535 7.456 -3.595) 11.193 6.523 ( 3.564 12.734 -7.465) 15.185 7.270 ( 8.400 5.223 3.952) 10.651 7.629 ( -1.687 -4.090 0.311) 4.435 ======================= Grid point 392 (81/126) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 2.961 6.625 3.766) 8.176 1.487 ( 2.768 7.065 -0.081) 7.588 1.712 ( 5.909 5.136 -1.867) 8.048 1.750 ( 0.700 1.493 -3.570) 3.932 1.984 ( -0.377 0.211 1.713) 1.767 2.086 ( -0.315 -1.389 -1.213) 1.871 2.506 ( -0.743 9.328 1.923) 9.553 2.923 ( -4.227 -4.730 -1.859) 6.610 3.319 ( 8.594 6.698 0.600) 10.912 5.847 ( 3.395 7.641 -0.104) 8.362 6.080 ( 3.429 16.477 0.206) 16.832 6.456 ( 9.158 4.936 -2.323) 10.659 6.697 ( 2.597 10.162 -4.467) 11.400 7.452 ( 7.868 -0.843 4.381) 9.045 7.582 ( -0.004 0.002 -1.714) 1.714 ======================= Grid point 393 (82/126) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 0.269 3.892 1.018) 4.032 1.612 ( 2.890 5.815 -1.395) 6.642 1.788 ( 1.394 2.047 -1.642) 2.972 1.840 ( 2.663 4.527 0.157) 5.254 1.961 ( -1.196 -1.297 0.913) 1.986 2.090 ( 2.627 -0.752 -0.941) 2.890 2.591 ( -0.505 6.733 0.154) 6.753 2.787 ( -6.115 -0.871 -0.827) 6.232 3.513 ( 7.255 2.131 0.783) 7.602 5.991 ( 4.039 6.981 -1.163) 8.149 6.278 ( -0.572 15.977 -1.318) 16.041 6.634 ( 7.181 0.533 0.318) 7.208 6.822 ( 0.266 8.948 -1.133) 9.023 7.494 ( 1.801 -3.715 1.256) 4.316 7.654 ( 5.407 -0.064 -0.802) 5.466 ======================= Grid point 394 (83/126) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -0.817 2.873 -0.031) 2.987 1.695 ( 1.142 3.618 -2.806) 4.719 1.817 ( -0.921 1.521 0.575) 1.869 1.896 ( -1.010 3.752 0.207) 3.891 1.931 ( 0.184 -1.727 0.427) 1.788 2.170 ( 5.638 -0.452 -0.618) 5.689 2.554 ( -2.900 -4.455 -0.259) 5.322 2.764 ( -4.134 12.051 -0.534) 12.752 3.612 ( 4.057 -2.723 1.014) 4.990 6.123 ( 2.816 5.870 -1.993) 6.808 6.366 ( -5.309 10.660 -2.305) 12.130 6.735 ( 4.894 -0.846 2.488) 5.555 6.881 ( -3.827 8.196 1.324) 9.142 7.478 ( -0.250 -2.495 -0.297) 2.525 7.719 ( 4.161 -4.321 -0.832) 6.057 ======================= Grid point 395 (84/126) ======================= q-point: (-0.54 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -1.372 2.123 -0.321) 2.548 1.730 ( -0.449 1.443 -2.718) 3.110 1.783 ( -3.780 0.791 0.972) 3.982 1.890 ( -2.776 1.681 -0.232) 3.253 1.944 ( 1.936 0.080 0.358) 1.970 2.187 ( -1.752 -4.665 -0.773) 5.043 2.531 ( 3.674 0.251 -0.076) 3.683 2.814 ( -3.744 10.560 -0.897) 11.240 3.600 ( -0.550 -5.634 1.190) 5.785 6.184 ( -1.679 1.752 -3.141) 3.969 6.327 ( -7.742 6.988 -1.159) 10.494 6.771 ( -1.788 -1.804 3.145) 4.042 6.878 ( -3.767 7.892 -0.019) 8.745 7.421 ( -2.823 -3.126 0.425) 4.233 7.717 ( 1.352 -5.353 -0.809) 5.580 ======================= Grid point 396 (85/126) ======================= q-point: (-0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -2.187 0.902 0.376) 2.395 1.662 ( -6.723 -1.429 0.429) 6.887 1.750 ( -1.608 1.585 -2.582) 3.430 1.820 ( -6.007 -0.208 -0.557) 6.036 1.989 ( 2.366 0.067 0.900) 2.532 2.094 ( -1.955 -2.983 -1.046) 3.717 2.604 ( 0.664 2.196 -0.459) 2.339 2.863 ( 1.154 4.622 -1.096) 4.888 3.479 ( -6.373 -5.364 1.222) 8.419 6.082 ( -7.177 -3.667 -2.199) 8.354 6.260 ( -9.538 7.868 -1.232) 12.426 6.630 ( -9.534 -3.000 2.762) 10.370 6.887 ( -3.712 2.555 -5.879) 7.407 7.342 ( -2.372 -0.832 4.558) 5.205 7.663 ( -1.751 -3.923 -0.756) 4.362 ======================= Grid point 397 (86/126) ======================= q-point: (-0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -6.471 -1.867 3.851) 7.758 1.518 ( -6.503 -1.259 -1.050) 6.706 1.662 ( -9.885 1.540 -0.916) 10.046 1.752 ( -0.867 -0.025 -3.941) 4.035 1.999 ( -0.515 -1.051 2.219) 2.508 2.085 ( 1.821 -0.193 -1.640) 2.458 2.573 ( -4.652 -0.584 0.888) 4.772 2.948 ( 4.828 -0.559 -1.816) 5.189 3.281 ( -10.841 -1.226 0.949) 10.952 5.897 ( -8.481 -3.842 -0.400) 9.319 6.109 ( -14.124 3.009 -0.236) 14.443 6.415 ( -10.658 -1.683 -0.429) 10.798 6.761 ( -9.470 -3.041 -8.700) 13.214 7.329 ( -2.657 3.970 6.773) 8.288 7.598 ( -0.962 -1.669 -0.984) 2.163 ======================= Grid point 405 (87/126) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 1.262 3.212 1.431) 3.736 1.632 ( 2.350 6.828 -0.561) 7.243 1.777 ( 1.853 1.402 -2.733) 3.588 1.827 ( 4.163 5.528 -0.158) 6.922 1.978 ( -1.622 -0.812 1.271) 2.215 2.063 ( -0.221 -0.379 -1.399) 1.466 2.630 ( -0.002 0.030 0.284) 0.285 2.882 ( -1.779 2.876 -0.049) 3.383 3.433 ( 4.022 4.035 0.656) 5.735 6.016 ( 2.154 8.542 -0.708) 8.838 6.393 ( 8.617 11.434 2.010) 14.457 6.549 ( 1.227 5.241 -1.143) 5.503 6.898 ( 2.716 9.047 -5.192) 10.778 7.389 ( 4.028 -3.392 4.367) 6.841 7.613 ( 0.183 1.463 -1.374) 2.015 ======================= Grid point 406 (88/126) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 0.075 2.231 0.515) 2.291 1.719 ( 1.003 4.240 -1.557) 4.627 1.832 ( 1.394 2.065 -0.878) 2.642 1.908 ( 0.137 -1.117 0.024) 1.126 1.965 ( -0.591 4.997 0.580) 5.066 2.079 ( 3.423 -0.355 -0.579) 3.490 2.555 ( -3.139 -6.011 0.066) 6.781 2.951 ( -1.306 12.053 0.773) 12.148 3.504 ( 3.534 -2.922 0.956) 4.684 6.146 ( 2.581 7.902 -0.483) 8.327 6.552 ( -4.193 2.658 -0.125) 4.966 6.636 ( 6.814 6.781 3.875) 10.365 7.029 ( -0.611 10.832 -2.398) 11.111 7.420 ( 3.580 -3.308 1.099) 4.997 7.613 ( 1.126 -3.959 -1.690) 4.449 ======================= Grid point 407 (89/126) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -0.872 1.660 0.229) 1.889 1.761 ( -0.558 2.646 -1.959) 3.339 1.842 ( -1.815 0.838 0.204) 2.010 1.894 ( 1.296 -1.776 -0.175) 2.205 1.984 ( -2.750 4.597 0.040) 5.357 2.148 ( 2.136 -1.967 -0.402) 2.931 2.468 ( 1.166 -3.234 0.566) 3.484 3.023 ( -5.429 11.958 0.483) 13.142 3.510 ( 3.113 -6.662 1.344) 7.475 6.245 ( -0.855 5.525 -0.825) 5.651 6.480 ( -3.351 -0.209 1.046) 3.516 6.767 ( 0.581 3.969 5.145) 6.524 7.079 ( -6.015 10.729 -1.693) 12.417 7.424 ( -0.820 -2.883 -0.413) 3.025 7.596 ( 4.517 -6.995 -1.935) 8.548 ======================= Grid point 409 (90/126) ======================= q-point: (-0.54 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -1.739 0.806 0.353) 1.949 1.739 ( -3.297 -0.491 -1.145) 3.524 1.811 ( -2.948 1.619 -1.013) 3.512 1.903 ( -0.560 -0.046 -0.059) 0.564 1.971 ( -2.221 2.035 0.336) 3.031 2.093 ( -1.822 -3.982 -0.656) 4.428 2.543 ( 6.419 0.726 0.189) 6.463 2.987 ( -7.944 4.527 0.452) 9.154 3.488 ( 0.226 -3.616 1.150) 3.801 6.183 ( -7.170 -1.427 -0.948) 7.372 6.472 ( -3.017 6.713 1.104) 7.442 6.714 ( -6.119 -4.083 3.847) 8.301 7.043 ( -8.230 5.856 -4.258) 10.961 7.363 ( -1.170 -1.279 2.076) 2.705 7.619 ( 2.813 -3.179 -1.510) 4.506 ======================= Grid point 420 (91/126) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 0.383 0.698 0.389) 0.886 1.791 ( 1.224 2.826 -1.216) 3.311 1.856 ( 0.432 -1.568 -0.605) 1.735 1.868 ( -0.965 -0.105 -0.296) 1.015 2.075 ( 4.149 0.022 -0.068) 4.149 2.082 ( -1.931 4.307 -0.010) 4.720 2.435 ( -2.254 -4.284 0.798) 4.906 3.183 ( 4.635 9.305 1.145) 10.458 3.403 ( -2.958 -6.076 1.279) 6.878 6.306 ( 2.923 6.984 0.381) 7.580 6.466 ( -1.806 -5.718 1.038) 6.086 6.811 ( 1.949 4.881 7.651) 9.282 7.252 ( 4.330 9.410 -4.080) 11.133 7.370 ( 1.874 -0.743 0.219) 2.027 7.494 ( -4.814 -7.136 -2.618) 8.997 ======================= Grid point 543 (92/126) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -0.000 0.000 2.777) 2.777 0.518 ( 0.000 0.000 2.777) 2.777 1.367 ( 0.000 0.000 -1.711) 1.711 1.367 ( 0.000 0.000 -1.711) 1.711 2.061 ( 0.000 0.000 14.544) 14.544 2.189 ( -0.000 0.000 -0.308) 0.308 2.450 ( 0.000 0.000 2.898) 2.898 2.450 ( 0.000 0.000 2.898) 2.898 3.193 ( 0.000 -0.000 -5.359) 5.359 5.295 ( 0.000 0.000 2.930) 2.930 5.295 ( -0.000 0.000 2.930) 2.930 5.800 ( 0.000 0.000 -2.321) 2.321 5.800 ( 0.000 -0.000 -2.321) 2.321 6.709 ( 0.000 0.000 -3.159) 3.159 8.092 ( -0.000 0.000 1.995) 1.995 ======================= Grid point 544 (93/126) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 6.941 4.007 3.204) 8.631 0.821 ( 18.956 10.944 0.474) 21.893 1.345 ( -0.668 -0.385 0.790) 1.104 1.404 ( 1.985 1.146 -3.547) 4.223 2.053 ( -0.488 -0.282 11.842) 11.856 2.157 ( -2.170 -1.253 -0.311) 2.525 2.418 ( -1.573 -0.908 4.923) 5.248 2.532 ( 5.669 3.273 1.408) 6.696 3.188 ( -0.534 -0.308 -5.071) 5.109 5.328 ( 2.927 1.690 3.091) 4.580 5.442 ( 10.795 6.233 3.402) 12.921 5.760 ( -2.054 -1.186 -2.834) 3.696 5.863 ( 4.662 2.692 -3.128) 6.226 6.794 ( 6.757 3.901 -2.363) 8.153 8.015 ( -5.804 -3.351 1.951) 6.980 ======================= Grid point 545 (94/126) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 11.664 6.734 2.140) 13.638 1.248 ( 15.073 8.702 0.344) 17.408 1.350 ( 1.438 0.830 2.187) 2.746 1.454 ( 2.112 1.219 -4.624) 5.227 2.047 ( 0.063 0.036 7.552) 7.553 2.111 ( -1.361 -0.786 -0.759) 1.746 2.380 ( -1.486 -0.858 5.910) 6.154 2.710 ( 9.206 5.315 0.575) 10.646 3.160 ( -1.992 -1.150 -4.501) 5.055 5.429 ( 5.443 3.142 2.756) 6.862 5.666 ( 2.914 1.682 8.296) 8.953 5.822 ( 11.831 6.831 -7.257) 15.469 6.016 ( 8.014 4.627 -3.351) 9.841 7.004 ( 10.268 5.928 -1.693) 11.976 7.855 ( -6.922 -3.996 1.066) 8.063 ======================= Grid point 546 (95/126) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 11.313 6.532 2.040) 13.221 1.412 ( 3.944 2.277 6.698) 8.100 1.507 ( 2.651 1.530 -5.436) 6.238 1.512 ( 7.145 4.125 -3.427) 8.934 2.049 ( -0.218 -0.126 4.685) 4.691 2.093 ( -0.180 -0.104 -1.297) 1.314 2.353 ( -0.676 -0.390 5.778) 5.830 2.965 ( 10.891 6.288 1.761) 12.699 3.095 ( -2.516 -1.453 -5.022) 5.802 5.579 ( 6.901 3.984 2.139) 8.250 5.718 ( 3.066 1.770 3.753) 5.159 6.164 ( 14.744 8.513 -2.222) 17.170 6.231 ( 9.716 5.610 -2.974) 11.607 7.260 ( 10.839 6.258 -1.905) 12.660 7.708 ( -5.167 -2.983 -0.149) 5.969 ======================= Grid point 547 (96/126) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 5.490 3.170 2.328) 6.754 1.511 ( 3.571 2.062 6.541) 7.732 1.601 ( 5.461 3.153 -5.342) 8.265 1.643 ( 5.038 2.909 -3.516) 6.798 2.028 ( -1.440 -0.831 2.420) 2.936 2.101 ( 0.852 0.492 -0.920) 1.347 2.351 ( 0.591 0.341 4.594) 4.645 2.946 ( -6.259 -3.614 -1.088) 7.309 3.294 ( 12.389 7.153 -0.751) 14.326 5.747 ( 6.952 4.014 1.292) 8.131 5.817 ( 5.013 2.894 1.967) 6.113 6.461 ( 9.165 5.292 -1.992) 10.769 6.489 ( 12.128 7.002 -0.372) 14.009 7.490 ( 6.915 3.993 -3.663) 8.786 7.624 ( -0.698 -0.403 0.280) 0.853 ======================= Grid point 548 (97/126) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 1.388 0.801 0.886) 1.831 1.567 ( 1.457 0.841 2.690) 3.172 1.736 ( 4.903 2.831 -2.491) 6.185 1.763 ( 4.219 2.436 -1.047) 4.983 1.994 ( -1.191 -0.687 0.913) 1.651 2.149 ( 3.710 2.142 -0.303) 4.295 2.379 ( 1.608 0.929 2.353) 2.997 2.775 ( -7.858 -4.537 -0.790) 9.108 3.553 ( 8.775 5.066 0.087) 10.133 5.896 ( 5.348 3.088 0.265) 6.181 5.940 ( 4.995 2.884 0.217) 5.772 6.650 ( 6.351 3.667 -0.562) 7.355 6.725 ( 7.453 4.303 0.876) 8.651 7.518 ( -1.276 -0.737 -3.213) 3.534 7.729 ( 5.874 3.392 -0.344) 6.792 ======================= Grid point 549 (98/126) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 0.435 0.251 -0.156) 0.525 1.596 ( 1.149 0.663 -0.724) 1.511 1.809 ( 1.088 0.628 0.392) 1.316 1.821 ( 0.924 0.534 -0.245) 1.095 1.975 ( -0.384 -0.222 0.444) 0.627 2.277 ( 5.691 3.286 -0.043) 6.572 2.419 ( 1.548 0.894 -0.437) 1.840 2.591 ( -6.486 -3.745 -0.469) 7.505 3.697 ( 3.109 1.795 0.249) 3.599 5.990 ( 2.309 1.333 -0.874) 2.805 6.037 ( 2.753 1.590 -1.910) 3.709 6.750 ( 1.884 1.088 1.031) 2.407 6.842 ( 2.535 1.463 1.252) 3.183 7.490 ( -1.059 -0.611 -1.491) 1.928 7.826 ( 1.958 1.130 -0.373) 2.291 ======================= Grid point 550 (99/126) ======================= q-point: (-0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 0.155 0.089 -0.812) 0.832 1.623 ( 1.038 0.599 -3.156) 3.376 1.787 ( -2.982 -1.722 2.436) 4.218 1.821 ( -0.936 -0.540 -0.310) 1.124 1.978 ( 0.686 0.396 0.186) 0.814 2.275 ( -5.885 -3.398 0.092) 6.796 2.445 ( 0.609 0.351 -2.786) 2.873 2.593 ( 6.625 3.825 -0.620) 7.675 3.695 ( -3.248 -1.875 0.368) 3.769 6.001 ( -1.360 -0.785 -2.006) 2.547 6.059 ( -1.040 -0.600 -3.982) 4.159 6.735 ( -3.131 -1.808 2.495) 4.393 6.856 ( -1.390 -0.803 0.029) 1.605 7.462 ( -1.317 -0.760 1.246) 1.966 7.819 ( -2.458 -1.419 0.233) 2.848 ======================= Grid point 551 (100/126) ======================= q-point: (-0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -0.371 -0.214 -1.471) 1.532 1.641 ( 0.460 0.265 -4.204) 4.237 1.669 ( -6.780 -3.914 3.712) 8.664 1.753 ( -5.299 -3.059 -0.136) 6.121 2.012 ( 2.154 1.244 -0.727) 2.591 2.138 ( -4.256 -2.457 0.692) 4.963 2.450 ( -0.085 -0.049 -4.165) 4.166 2.779 ( 7.938 4.583 -1.243) 9.250 3.544 ( -9.372 -5.411 0.977) 10.866 5.929 ( -4.599 -2.655 -2.887) 6.044 5.992 ( -4.232 -2.443 -4.636) 6.736 6.607 ( -7.373 -4.257 3.561) 9.229 6.764 ( -6.594 -3.807 -3.066) 8.208 7.437 ( -0.668 -0.386 4.731) 4.794 7.721 ( -5.299 -3.060 0.321) 6.127 ======================= Grid point 552 (101/126) ======================= q-point: (-0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -4.856 -2.804 -3.174) 6.444 1.490 ( -6.322 -3.650 5.386) 9.072 1.580 ( -8.188 -4.727 2.010) 9.666 1.643 ( -0.716 -0.413 -5.611) 5.671 2.065 ( 0.622 0.359 1.001) 1.232 2.081 ( 0.224 0.129 -0.943) 0.978 2.448 ( -0.014 -0.008 -4.439) 4.439 2.951 ( 6.163 3.558 -1.537) 7.280 3.263 ( -13.544 -7.819 2.137) 15.784 5.792 ( -6.628 -3.827 -3.093) 8.254 5.875 ( -5.245 -3.028 -3.224) 6.861 6.399 ( -9.691 -5.595 3.903) 11.852 6.540 ( -11.911 -6.877 -5.815) 14.932 7.390 ( -5.015 -2.895 6.213) 8.493 7.626 ( -0.669 -0.386 -0.042) 0.773 ======================= Grid point 553 (102/126) ======================= q-point: (-0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -12.109 -6.991 -0.981) 14.016 1.387 ( -7.876 -4.547 4.244) 10.036 1.419 ( -1.496 -0.864 2.791) 3.283 1.597 ( -3.680 -2.124 -6.899) 8.102 2.043 ( -0.881 -0.508 3.684) 3.822 2.115 ( 0.863 0.499 -1.647) 1.926 2.452 ( 0.375 0.217 -3.675) 3.701 2.903 ( -13.066 -7.544 7.035) 16.647 3.097 ( 3.415 1.972 -4.636) 6.086 5.625 ( -7.171 -4.140 -2.157) 8.557 5.758 ( -4.363 -2.519 0.321) 5.048 6.166 ( -9.506 -5.488 3.141) 11.417 6.219 ( -14.457 -8.347 -8.043) 18.530 7.201 ( -9.561 -5.520 3.880) 11.702 7.694 ( 5.287 3.053 1.154) 6.213 ======================= Grid point 554 (103/126) ======================= q-point: (-0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -11.544 -6.665 -0.520) 13.340 1.171 ( -11.942 -6.895 4.924) 14.643 1.386 ( -1.288 -0.743 1.786) 2.323 1.472 ( -5.425 -3.132 -6.984) 9.382 2.036 ( 0.372 0.215 6.778) 6.792 2.123 ( 0.380 0.220 -0.080) 0.447 2.462 ( 0.378 0.218 -2.004) 2.050 2.633 ( -8.725 -5.037 7.885) 12.793 3.165 ( 1.882 1.087 -4.846) 5.311 5.463 ( -6.162 -3.557 -0.159) 7.117 5.652 ( -6.024 -3.478 6.515) 9.530 5.898 ( -10.432 -6.023 -11.468) 16.632 5.964 ( -7.133 -4.118 1.288) 8.336 6.973 ( -9.112 -5.261 1.296) 10.602 7.848 ( 7.256 4.189 1.668) 8.543 ======================= Grid point 555 (104/126) ======================= q-point: (-0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -7.447 -4.299 0.608) 8.620 0.792 ( -17.897 -10.333 3.005) 20.883 1.363 ( -0.547 -0.316 0.380) 0.737 1.392 ( -1.584 -0.914 -3.623) 4.058 2.052 ( 0.699 0.403 11.722) 11.749 2.155 ( 2.140 1.235 0.085) 2.472 2.465 ( -0.228 -0.131 0.352) 0.439 2.485 ( -3.906 -2.255 5.902) 7.428 3.190 ( 0.396 0.229 -5.176) 5.196 5.343 ( -3.654 -2.110 1.855) 4.609 5.428 ( -10.082 -5.821 4.172) 12.367 5.796 ( -0.140 -0.081 -5.663) 5.666 5.836 ( -3.526 -2.036 -0.809) 4.151 6.787 ( -6.044 -3.489 -1.710) 7.185 8.014 ( 5.915 3.415 2.037) 7.127 ======================= Grid point 557 (105/126) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 5.797 12.755 1.088) 14.053 1.102 ( 10.569 13.284 2.086) 17.103 1.354 ( -0.768 1.316 1.180) 1.927 1.449 ( 2.127 3.932 -4.616) 6.426 2.043 ( 0.029 -0.661 8.408) 8.434 2.122 ( -1.076 -1.301 -0.415) 1.739 2.436 ( -2.749 1.966 3.628) 4.958 2.612 ( 6.793 5.242 2.811) 9.030 3.173 ( -0.992 -1.367 -4.793) 5.081 5.426 ( 2.695 7.310 1.953) 8.032 5.611 ( 5.760 7.454 7.365) 11.957 5.782 ( -0.195 5.217 -7.920) 9.486 5.962 ( 5.865 7.382 -2.644) 9.792 6.927 ( 6.036 8.486 -0.666) 10.435 7.897 ( -4.010 -7.307 1.598) 8.487 ======================= Grid point 558 (106/126) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 7.470 13.823 1.592) 15.793 1.349 ( 6.637 1.926 5.378) 8.757 1.395 ( 4.336 3.073 -2.823) 6.018 1.537 ( 1.721 5.880 -4.543) 7.628 2.041 ( 0.355 -0.543 5.267) 5.307 2.098 ( -0.647 -0.338 -1.287) 1.479 2.412 ( -2.972 3.493 4.767) 6.615 2.834 ( 10.509 7.172 1.748) 12.843 3.122 ( -2.404 -2.538 -4.492) 5.692 5.575 ( 3.183 10.433 2.079) 11.104 5.697 ( 1.692 2.463 4.199) 5.154 5.987 ( 11.818 8.168 -4.207) 14.970 6.177 ( 7.312 10.665 -2.866) 13.244 7.152 ( 8.952 8.110 -0.676) 12.098 7.750 ( -4.388 -5.754 0.486) 7.252 ======================= Grid point 559 (107/126) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 4.598 9.492 2.545) 10.849 1.449 ( 4.491 1.723 4.847) 6.829 1.542 ( 6.908 4.336 -3.969) 9.070 1.615 ( 1.529 3.658 -3.821) 5.506 2.035 ( -0.425 -0.984 3.091) 3.271 2.088 ( 0.091 -0.655 -1.264) 1.427 2.408 ( -2.491 5.378 4.515) 7.451 2.994 ( -2.863 -3.421 0.460) 4.485 3.156 ( 10.686 7.378 -2.583) 13.240 5.731 ( 3.133 7.955 2.111) 8.807 5.795 ( 3.217 8.337 1.699) 9.096 6.294 ( 13.567 5.865 -1.959) 14.910 6.423 ( 7.390 10.578 -1.938) 13.049 7.393 ( 9.048 6.338 -1.656) 11.171 7.633 ( -2.696 -4.089 -0.242) 4.904 ======================= Grid point 560 (108/126) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 0.552 4.220 1.358) 4.468 1.546 ( 3.004 2.352 4.039) 5.556 1.683 ( 3.685 3.239 -3.863) 6.244 1.721 ( 5.489 5.310 -1.806) 7.847 2.006 ( -1.286 -1.162 1.437) 2.251 2.096 ( 2.160 -0.841 -0.532) 2.378 2.435 ( -1.831 7.322 3.004) 8.123 2.856 ( -6.475 -4.734 -0.515) 8.038 3.432 ( 10.611 5.792 -0.382) 12.095 5.865 ( 4.301 5.526 1.717) 7.210 5.949 ( 1.578 11.533 -0.091) 11.641 6.569 ( 10.066 5.419 -0.613) 11.449 6.642 ( 6.428 7.148 -0.401) 9.622 7.527 ( -0.576 -0.591 -3.736) 3.826 7.633 ( 7.057 1.208 0.676) 7.192 ======================= Grid point 561 (109/126) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -0.777 2.869 0.221) 2.980 1.596 ( 0.568 2.241 0.809) 2.449 1.779 ( 3.025 1.759 -1.163) 3.687 1.830 ( 1.266 3.487 -0.353) 3.727 1.975 ( -0.611 -1.286 0.570) 1.533 2.167 ( 6.227 0.054 0.041) 6.228 2.488 ( -1.512 8.359 0.493) 8.509 2.681 ( -7.731 -3.776 -0.010) 8.604 3.628 ( 6.502 1.970 0.121) 6.795 5.990 ( 3.224 4.973 0.782) 5.978 6.068 ( -1.150 10.112 -1.759) 10.328 6.748 ( 3.495 5.393 0.427) 6.441 6.788 ( 4.402 2.092 1.097) 4.995 7.496 ( -0.736 -1.313 -2.243) 2.701 7.760 ( 5.424 -0.544 -0.477) 5.472 ======================= Grid point 562 (110/126) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -1.181 2.447 -0.324) 2.736 1.625 ( 0.189 2.102 -1.946) 2.871 1.808 ( -0.802 -0.145 0.734) 1.097 1.852 ( -1.377 1.833 0.343) 2.318 1.963 ( 0.684 -0.898 0.267) 1.160 2.257 ( 2.450 -3.376 -0.426) 4.193 2.537 ( -3.558 -0.662 0.178) 3.624 2.559 ( -0.717 9.690 -1.469) 9.827 3.696 ( 0.965 -1.897 0.346) 2.156 6.067 ( -0.072 3.791 -0.820) 3.879 6.106 ( -4.555 7.007 -3.065) 8.901 6.800 ( -2.887 3.580 1.617) 4.875 6.845 ( 1.517 -1.062 0.980) 2.095 7.471 ( -0.834 -1.265 -0.234) 1.533 7.803 ( 1.552 -3.252 -0.192) 3.609 ======================= Grid point 564 (111/126) ======================= q-point: (-0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -1.342 2.023 -0.768) 2.546 1.645 ( -0.068 1.427 -3.609) 3.881 1.743 ( -5.053 -2.334 2.386) 6.056 1.821 ( -3.851 0.179 0.198) 3.861 1.983 ( 1.961 0.250 -0.229) 1.991 2.171 ( -3.852 -5.205 -0.255) 6.481 2.513 ( -3.016 4.541 -1.796) 5.740 2.698 ( 6.012 6.124 -1.578) 8.726 3.622 ( -5.225 -5.066 0.718) 7.313 6.045 ( -5.021 -0.199 -4.544) 6.775 6.065 ( -6.721 6.037 -1.413) 9.144 6.722 ( -7.727 0.026 2.845) 8.235 6.817 ( -2.938 -2.556 -1.628) 4.221 7.443 ( -0.674 -0.949 2.930) 3.153 7.753 ( -2.412 -4.678 0.191) 5.267 ======================= Grid point 565 (112/126) ======================= q-point: (-0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -2.037 1.588 -1.571) 3.023 1.585 ( -8.295 -3.786 2.982) 9.593 1.652 ( -0.854 0.452 -3.121) 3.267 1.697 ( -8.276 -2.328 0.064) 8.598 2.034 ( 2.766 0.897 -1.014) 3.079 2.083 ( -1.390 -2.545 0.617) 2.965 2.500 ( -3.231 4.050 -3.127) 6.051 2.869 ( 6.818 3.845 -1.691) 8.009 3.412 ( -11.057 -6.868 1.529) 13.105 5.922 ( -7.409 -1.123 -3.501) 8.271 5.974 ( -8.821 3.332 -2.482) 9.751 6.533 ( -10.813 -4.023 3.118) 11.952 6.676 ( -9.010 -3.769 -4.380) 10.703 7.431 ( -1.075 -0.064 5.806) 5.905 7.643 ( -3.428 -4.031 -0.419) 5.308 ======================= Grid point 566 (113/126) ======================= q-point: (-0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -12.134 -0.223 -1.400) 12.217 1.432 ( -2.420 -2.101 2.917) 4.333 1.494 ( -9.012 -3.464 2.600) 9.999 1.638 ( -2.032 -0.171 -5.153) 5.542 2.048 ( -0.543 -1.088 2.562) 2.836 2.089 ( 2.162 0.111 -2.011) 2.955 2.485 ( -2.303 2.584 -2.845) 4.481 3.000 ( 2.647 0.559 0.979) 2.877 3.118 ( -11.556 -4.965 -0.006) 12.578 5.770 ( -8.843 0.040 -1.551) 8.978 5.834 ( -8.132 0.142 -1.790) 8.328 6.270 ( -11.442 -7.402 1.263) 13.686 6.436 ( -13.576 -2.450 -4.662) 14.562 7.331 ( -8.782 -2.166 4.473) 10.090 7.627 ( 3.935 0.303 0.376) 3.965 ======================= Grid point 567 (114/126) ======================= q-point: (-0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -15.836 -0.936 -0.030) 15.863 1.309 ( -7.922 -2.030 4.122) 9.158 1.394 ( -1.831 -1.187 1.230) 2.505 1.563 ( -5.775 -1.173 -6.074) 8.463 2.035 ( -0.142 -0.074 4.739) 4.742 2.110 ( 0.752 -0.681 -1.309) 1.656 2.469 ( -1.117 -0.112 -0.644) 1.294 2.788 ( -12.658 -2.273 5.908) 14.153 3.125 ( 3.540 0.586 -4.616) 5.847 5.600 ( -10.450 0.460 -0.071) 10.460 5.713 ( -4.210 -1.726 2.763) 5.324 5.992 ( -11.005 -6.753 -3.770) 13.451 6.168 ( -14.046 -0.087 -3.217) 14.410 7.126 ( -11.172 -1.340 1.921) 11.414 7.743 ( 7.272 1.491 1.092) 7.503 ======================= Grid point 572 (115/126) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 4.494 11.587 3.046) 12.796 1.409 ( 2.782 3.747 0.836) 4.741 1.471 ( 5.496 5.755 -0.485) 7.973 1.631 ( 0.933 2.857 -4.226) 5.186 2.034 ( -0.350 -0.076 2.900) 2.922 2.086 ( -0.817 -1.098 -1.582) 2.092 2.497 ( -0.282 4.267 1.419) 4.505 2.986 ( 1.883 2.969 4.201) 5.478 3.090 ( 3.509 3.956 -4.846) 7.173 5.751 ( 1.967 5.519 1.265) 5.995 5.856 ( 5.858 12.950 0.575) 14.225 6.169 ( 6.631 10.007 -2.243) 12.212 6.416 ( 6.549 11.690 -2.802) 13.689 7.323 ( 6.552 8.029 1.334) 10.448 7.633 ( -2.688 -5.127 0.136) 5.790 ======================= Grid point 573 (116/126) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 0.412 4.657 1.463) 4.899 1.519 ( 3.956 5.449 3.016) 7.378 1.669 ( 1.808 2.538 -3.733) 4.863 1.675 ( 6.382 7.160 -1.643) 9.731 2.018 ( -1.163 -0.657 1.667) 2.136 2.064 ( 0.180 -1.586 -1.083) 1.929 2.547 ( -0.876 7.192 1.880) 7.485 2.909 ( -4.498 -3.916 0.301) 5.971 3.315 ( 9.153 7.286 -0.825) 11.728 5.857 ( 3.230 6.316 1.008) 7.165 6.088 ( 1.680 17.184 0.554) 17.275 6.417 ( 11.251 5.690 -1.105) 12.656 6.634 ( 5.282 9.733 -1.853) 11.228 7.509 ( 6.697 4.303 0.076) 7.960 7.546 ( -1.763 -3.882 -0.550) 4.299 ======================= Grid point 574 (117/126) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -0.623 3.377 0.335) 3.451 1.618 ( 0.912 4.239 1.967) 4.762 1.743 ( 3.693 3.061 -2.543) 5.429 1.836 ( 3.302 5.270 -0.629) 6.251 1.978 ( -1.645 -1.621 0.802) 2.445 2.079 ( 3.280 -0.612 -0.196) 3.342 2.595 ( -1.849 4.596 0.144) 4.956 2.793 ( -5.974 1.643 1.362) 6.344 3.518 ( 7.663 2.223 -0.271) 7.983 5.988 ( 3.508 6.803 0.988) 7.717 6.254 ( -2.952 16.713 -0.933) 16.997 6.651 ( 9.445 2.147 1.461) 9.796 6.802 ( 2.862 8.602 -1.059) 9.127 7.490 ( -0.737 -2.463 -1.656) 3.058 7.642 ( 5.979 -0.930 -0.228) 6.055 ======================= Grid point 575 (118/126) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -1.350 3.009 0.052) 3.299 1.658 ( -0.459 3.506 -0.582) 3.583 1.817 ( 0.892 1.867 -0.397) 2.107 1.900 ( -0.709 3.510 -0.083) 3.582 1.939 ( -0.154 -2.130 0.364) 2.167 2.164 ( 5.238 -0.467 0.042) 5.259 2.545 ( -2.528 -3.323 -0.550) 4.211 2.767 ( -5.844 12.061 0.767) 13.425 3.625 ( 4.311 -2.400 0.243) 4.940 6.103 ( 1.189 6.054 0.099) 6.171 6.322 ( -6.404 12.892 -1.668) 14.491 6.784 ( 4.307 0.158 2.186) 4.833 6.901 ( -1.574 7.331 0.257) 7.502 7.463 ( -0.109 -1.902 -1.113) 2.207 7.703 ( 4.425 -5.028 -0.563) 6.722 ======================= Grid point 576 (119/126) ======================= q-point: (-0.54 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -1.783 2.621 -0.091) 3.171 1.676 ( -1.055 2.562 -2.177) 3.524 1.804 ( -3.267 -0.319 0.921) 3.410 1.892 ( -2.925 1.838 0.462) 3.485 1.945 ( 2.025 -0.370 -0.188) 2.067 2.171 ( -1.831 -4.586 -0.674) 4.983 2.535 ( 3.308 0.577 0.438) 3.386 2.790 ( -5.339 11.456 -1.367) 12.712 3.620 ( -0.439 -5.259 0.712) 5.325 6.128 ( -3.882 2.476 -2.247) 5.124 6.308 ( -8.315 10.889 -0.329) 13.705 6.809 ( -1.231 -1.967 0.170) 2.327 6.889 ( -6.168 4.626 1.066) 7.783 7.439 ( -0.362 -1.799 1.197) 2.191 7.702 ( 1.963 -6.070 -0.481) 6.397 ======================= Grid point 577 (120/126) ======================= q-point: (-0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -2.032 1.952 -0.258) 2.829 1.675 ( -1.111 1.078 -2.501) 2.941 1.697 ( -7.208 -1.715 1.009) 7.477 1.822 ( -6.571 -0.049 0.529) 6.592 1.992 ( 2.803 0.575 -0.442) 2.895 2.080 ( -1.916 -3.447 -0.337) 3.958 2.597 ( -0.457 3.154 -0.175) 3.192 2.830 ( 0.517 5.916 -2.015) 6.271 3.503 ( -6.150 -5.642 1.075) 8.415 6.028 ( -7.110 -1.069 -2.741) 7.695 6.246 ( -11.423 10.271 -0.162) 15.363 6.671 ( -9.007 -5.899 0.501) 10.778 6.800 ( -7.499 1.290 -1.992) 7.866 7.432 ( 0.842 0.185 3.993) 4.085 7.647 ( -1.690 -4.855 -0.670) 5.185 ======================= Grid point 578 (121/126) ======================= q-point: (-0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -2.338 0.586 -0.100) 2.413 1.527 ( -8.945 -1.582 2.364) 9.386 1.653 ( -8.720 -0.179 -0.341) 8.728 1.669 ( -3.414 -0.183 -3.166) 4.660 2.038 ( 0.589 -1.240 1.562) 2.079 2.051 ( 1.857 0.289 -1.665) 2.511 2.574 ( -4.402 1.912 -0.702) 4.850 2.924 ( 5.108 1.036 -0.920) 5.292 3.296 ( -11.406 -3.067 0.814) 11.839 5.881 ( -7.076 -1.870 -1.174) 7.413 6.100 ( -14.713 6.291 -0.589) 16.013 6.412 ( -11.559 -6.333 -0.123) 13.181 6.639 ( -10.856 -0.371 -3.019) 11.274 7.445 ( -3.232 1.790 4.806) 6.062 7.573 ( 0.220 -2.470 -1.578) 2.940 ======================= Grid point 586 (122/126) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 1.061 2.068 0.252) 2.338 1.650 ( 1.333 5.881 2.266) 6.442 1.711 ( 3.257 2.796 -3.476) 5.523 1.825 ( 4.204 6.331 -0.070) 7.600 1.996 ( -1.717 -1.705 0.512) 2.473 2.041 ( 0.214 0.058 -0.647) 0.684 2.632 ( -0.332 -0.832 0.015) 0.896 2.888 ( 0.138 3.218 0.358) 3.241 3.440 ( 3.493 4.715 0.158) 5.870 6.005 ( 3.229 7.792 -0.350) 8.442 6.434 ( 10.363 12.936 1.650) 16.657 6.523 ( 0.301 6.677 -1.160) 6.784 6.823 ( 5.102 8.487 -2.077) 10.118 7.460 ( 0.582 -3.542 2.389) 4.312 7.582 ( 0.294 1.877 -1.365) 2.339 ======================= Grid point 587 (123/126) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -0.133 2.076 0.176) 2.087 1.703 ( 0.059 3.751 0.029) 3.752 1.811 ( 2.632 3.115 -1.034) 4.207 1.906 ( 0.231 -0.857 -0.133) 0.898 1.973 ( -1.193 3.957 0.208) 4.138 2.073 ( 4.127 -0.018 0.028) 4.127 2.554 ( -3.176 -5.277 -0.166) 6.161 2.971 ( -1.495 11.864 1.117) 12.010 3.516 ( 3.743 -2.480 0.109) 4.491 6.145 ( 2.687 8.182 0.395) 8.621 6.534 ( -4.193 4.473 -1.434) 6.296 6.721 ( 6.748 9.802 4.020) 12.561 6.985 ( 2.280 8.714 -1.889) 9.203 7.434 ( 0.650 -2.969 -0.070) 3.040 7.582 ( 1.456 -4.950 -0.941) 5.244 ======================= Grid point 588 (124/126) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -1.048 1.811 0.133) 2.096 1.730 ( -1.396 3.252 -0.892) 3.650 1.846 ( -1.123 0.776 0.156) 1.374 1.889 ( 1.560 -2.349 -0.181) 2.825 1.985 ( -2.695 4.524 0.008) 5.266 2.141 ( 1.538 -1.946 -0.210) 2.490 2.476 ( 1.279 -2.710 0.244) 3.007 3.032 ( -6.492 12.385 0.258) 13.985 3.531 ( 3.376 -6.386 0.587) 7.247 6.233 ( -2.618 6.175 -0.296) 6.713 6.493 ( -2.412 1.748 0.298) 2.993 6.857 ( -2.607 7.862 2.997) 8.809 7.049 ( -4.510 6.697 -1.091) 8.147 7.417 ( 0.220 -2.554 -0.193) 2.571 7.562 ( 4.991 -7.975 -1.125) 9.475 ======================= Grid point 590 (125/126) ======================= q-point: (-0.54 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -1.704 1.141 0.133) 2.055 1.716 ( -2.334 0.859 -1.084) 2.713 1.799 ( -4.627 0.103 0.038) 4.629 1.904 ( -0.122 -0.258 0.101) 0.302 1.975 ( -2.048 2.587 0.055) 3.300 2.080 ( -2.189 -3.922 -0.567) 4.527 2.549 ( 5.962 0.563 0.304) 5.997 2.988 ( -8.667 6.038 -0.402) 10.571 3.508 ( 0.035 -4.106 0.781) 4.180 6.161 ( -7.974 0.463 -1.106) 8.064 6.501 ( -3.064 6.795 1.712) 7.648 6.765 ( -10.318 -2.640 0.377) 10.657 6.975 ( -8.666 3.100 -1.664) 9.353 7.409 ( 1.484 -0.474 2.177) 2.677 7.588 ( 3.528 -3.874 -1.327) 5.405 ======================= Grid point 601 (126/126) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 8.58e-05 8.58e-05 6.24e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 0.399 0.690 0.175) 0.816 1.773 ( 1.485 2.965 -0.492) 3.352 1.846 ( -0.066 -1.166 -0.282) 1.202 1.863 ( -0.735 -0.611 -0.132) 0.964 2.073 ( 1.999 0.622 -0.077) 2.095 2.081 ( 0.351 3.622 -0.083) 3.639 2.447 ( -2.134 -3.845 0.340) 4.411 3.202 ( 5.025 9.271 0.550) 10.559 3.423 ( -3.103 -5.790 0.568) 6.593 6.312 ( 3.767 7.340 0.180) 8.252 6.483 ( -2.436 -5.301 0.499) 5.855 6.968 ( 4.119 8.515 7.233) 11.908 7.150 ( 4.239 6.902 -5.609) 9.852 7.377 ( 0.051 -1.722 0.459) 1.783 7.448 ( -4.728 -7.065 -1.601) 8.651 =================== 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 3/17745 10.0 50.371 50.371 19.612 -0.000 0.000 -0.000 3/17745 20.0 14.980 14.980 9.438 -0.000 -0.000 -0.000 3/17745 30.0 8.783 8.783 6.165 -0.000 -0.000 -0.000 3/17745 40.0 6.437 6.437 4.543 -0.000 -0.000 -0.000 3/17745 50.0 5.155 5.155 3.566 -0.000 -0.000 -0.000 3/17745 60.0 4.317 4.317 2.913 -0.000 -0.000 -0.000 3/17745 70.0 3.718 3.718 2.451 -0.000 -0.000 -0.000 3/17745 80.0 3.267 3.267 2.110 -0.000 -0.000 -0.000 3/17745 90.0 2.916 2.916 1.851 -0.000 -0.000 -0.000 3/17745 100.0 2.634 2.634 1.648 -0.000 -0.000 -0.000 3/17745 110.0 2.402 2.402 1.485 -0.000 -0.000 0.000 3/17745 120.0 2.208 2.208 1.352 -0.000 -0.000 0.000 3/17745 130.0 2.044 2.044 1.241 -0.000 -0.000 0.000 3/17745 140.0 1.902 1.902 1.147 -0.000 -0.000 0.000 3/17745 150.0 1.779 1.779 1.066 -0.000 -0.000 0.000 3/17745 160.0 1.671 1.671 0.996 -0.000 -0.000 0.000 3/17745 170.0 1.576 1.576 0.935 -0.000 -0.000 0.000 3/17745 180.0 1.491 1.491 0.882 -0.000 -0.000 0.000 3/17745 190.0 1.414 1.414 0.834 -0.000 -0.000 0.000 3/17745 200.0 1.345 1.345 0.791 -0.000 -0.000 0.000 3/17745 210.0 1.282 1.282 0.752 -0.000 -0.000 0.000 3/17745 220.0 1.225 1.225 0.717 -0.000 -0.000 0.000 3/17745 230.0 1.173 1.173 0.685 -0.000 -0.000 0.000 3/17745 240.0 1.125 1.125 0.656 -0.000 -0.000 0.000 3/17745 250.0 1.081 1.081 0.630 -0.000 -0.000 0.000 3/17745 260.0 1.040 1.040 0.605 -0.000 -0.000 0.000 3/17745 270.0 1.002 1.002 0.582 -0.000 -0.000 0.000 3/17745 280.0 0.967 0.967 0.561 -0.000 -0.000 0.000 3/17745 290.0 0.934 0.934 0.542 -0.000 -0.000 0.000 3/17745 300.0 0.904 0.904 0.523 -0.000 -0.000 0.000 3/17745 310.0 0.875 0.875 0.506 -0.000 -0.000 0.000 3/17745 320.0 0.848 0.848 0.490 -0.000 -0.000 0.000 3/17745 330.0 0.823 0.823 0.475 -0.000 -0.000 0.000 3/17745 340.0 0.799 0.799 0.461 -0.000 -0.000 0.000 3/17745 350.0 0.776 0.776 0.448 -0.000 -0.000 0.000 3/17745 360.0 0.755 0.755 0.436 -0.000 -0.000 0.000 3/17745 370.0 0.735 0.735 0.424 -0.000 -0.000 0.000 3/17745 380.0 0.716 0.716 0.413 -0.000 -0.000 0.000 3/17745 390.0 0.697 0.697 0.402 -0.000 -0.000 0.000 3/17745 400.0 0.680 0.680 0.392 -0.000 -0.000 0.000 3/17745 410.0 0.664 0.664 0.382 -0.000 -0.000 0.000 3/17745 420.0 0.648 0.648 0.373 -0.000 -0.000 0.000 3/17745 430.0 0.633 0.633 0.364 -0.000 -0.000 0.000 3/17745 440.0 0.619 0.619 0.356 -0.000 -0.000 0.000 3/17745 450.0 0.605 0.605 0.348 -0.000 -0.000 0.000 3/17745 460.0 0.592 0.592 0.340 -0.000 -0.000 0.000 3/17745 470.0 0.580 0.580 0.333 -0.000 -0.000 0.000 3/17745 480.0 0.568 0.568 0.326 -0.000 -0.000 0.000 3/17745 490.0 0.556 0.556 0.320 -0.000 -0.000 0.000 3/17745 500.0 0.545 0.545 0.313 -0.000 -0.000 0.000 3/17745 510.0 0.535 0.535 0.307 -0.000 -0.000 0.000 3/17745 520.0 0.524 0.524 0.301 -0.000 -0.000 0.000 3/17745 530.0 0.515 0.515 0.295 -0.000 -0.000 0.000 3/17745 540.0 0.505 0.505 0.290 -0.000 -0.000 0.000 3/17745 550.0 0.496 0.496 0.285 -0.000 -0.000 0.000 3/17745 560.0 0.487 0.487 0.280 -0.000 -0.000 0.000 3/17745 570.0 0.479 0.479 0.275 -0.000 -0.000 0.000 3/17745 580.0 0.471 0.471 0.270 -0.000 -0.000 0.000 3/17745 590.0 0.463 0.463 0.265 -0.000 -0.000 0.000 3/17745 600.0 0.455 0.455 0.261 -0.000 -0.000 0.000 3/17745 610.0 0.448 0.448 0.257 -0.000 -0.000 0.000 3/17745 620.0 0.440 0.440 0.252 -0.000 -0.000 0.000 3/17745 630.0 0.433 0.433 0.248 -0.000 -0.000 0.000 3/17745 640.0 0.427 0.427 0.245 -0.000 -0.000 0.000 3/17745 650.0 0.420 0.420 0.241 -0.000 -0.000 0.000 3/17745 660.0 0.414 0.414 0.237 -0.000 -0.000 0.000 3/17745 670.0 0.408 0.408 0.234 -0.000 -0.000 0.000 3/17745 680.0 0.402 0.402 0.230 -0.000 -0.000 0.000 3/17745 690.0 0.396 0.396 0.227 -0.000 -0.000 0.000 3/17745 700.0 0.390 0.390 0.224 -0.000 -0.000 0.000 3/17745 710.0 0.385 0.385 0.220 -0.000 -0.000 0.000 3/17745 720.0 0.379 0.379 0.217 -0.000 -0.000 0.000 3/17745 730.0 0.374 0.374 0.214 -0.000 -0.000 0.000 3/17745 740.0 0.369 0.369 0.212 -0.000 -0.000 0.000 3/17745 750.0 0.364 0.364 0.209 -0.000 -0.000 0.000 3/17745 760.0 0.360 0.360 0.206 -0.000 -0.000 0.000 3/17745 770.0 0.355 0.355 0.203 -0.000 -0.000 0.000 3/17745 780.0 0.350 0.350 0.201 -0.000 -0.000 0.000 3/17745 790.0 0.346 0.346 0.198 -0.000 -0.000 0.000 3/17745 800.0 0.342 0.342 0.196 -0.000 -0.000 0.000 3/17745 810.0 0.337 0.337 0.193 -0.000 -0.000 0.000 3/17745 820.0 0.333 0.333 0.191 -0.000 -0.000 0.000 3/17745 830.0 0.329 0.329 0.189 -0.000 -0.000 0.000 3/17745 840.0 0.325 0.325 0.186 -0.000 -0.000 0.000 3/17745 850.0 0.322 0.322 0.184 -0.000 -0.000 0.000 3/17745 860.0 0.318 0.318 0.182 -0.000 -0.000 0.000 3/17745 870.0 0.314 0.314 0.180 -0.000 -0.000 0.000 3/17745 880.0 0.311 0.311 0.178 -0.000 -0.000 0.000 3/17745 890.0 0.307 0.307 0.176 -0.000 -0.000 0.000 3/17745 900.0 0.304 0.304 0.174 -0.000 -0.000 0.000 3/17745 910.0 0.301 0.301 0.172 -0.000 -0.000 0.000 3/17745 920.0 0.297 0.297 0.170 -0.000 -0.000 0.000 3/17745 930.0 0.294 0.294 0.168 -0.000 -0.000 0.000 3/17745 940.0 0.291 0.291 0.167 -0.000 -0.000 0.000 3/17745 950.0 0.288 0.288 0.165 -0.000 -0.000 0.000 3/17745 960.0 0.285 0.285 0.163 -0.000 -0.000 0.000 3/17745 970.0 0.282 0.282 0.161 -0.000 -0.000 0.000 3/17745 980.0 0.279 0.279 0.160 -0.000 -0.000 0.000 3/17745 990.0 0.276 0.276 0.158 -0.000 -0.000 0.000 3/17745 1000.0 0.274 0.274 0.157 -0.000 -0.000 0.000 3/17745 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:56:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|