----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:43:34]------------------------- 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 3.608648400984642 0.000000000000000 0.000000000000000 b -1.804324200492321 3.125181188578793 0.000000000000000 c 0.000000000000000 0.000000000000000 6.323968490000000 Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.22203785585198 14.007 2 N 0.66666666666667 0.33333333333333 0.77796214414802 14.007 *3 Mg 0.33333333333333 0.66666666666667 0.86780649684121 24.305 4 Mg 0.66666666666667 0.33333333333333 0.13219350315879 24.305 *5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.608648400984642 0.000000000000000 0.000000000000000 b -1.804324200492321 3.125181188578793 0.000000000000000 c 0.000000000000000 0.000000000000000 6.323968490000000 Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.22203785585198 14.007 > 1 2 N 0.66666666666667 0.33333333333333 0.77796214414802 14.007 > 2 *3 Mg 0.33333333333333 0.66666666666667 0.86780649684121 24.305 > 3 4 Mg 0.66666666666667 0.33333333333333 0.13219350315879 24.305 > 4 *5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.825945202953926 0.000000000000000 0.000000000000000 b -5.412972601476963 9.375543565736379 0.000000000000000 c 0.000000000000000 0.000000000000000 12.647936980000001 Atomic positions (fractional): *1 N 0.11111111111111 0.22222222222222 0.11101892792599 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.11101892792599 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.11101892792599 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.11101892792599 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.11101892792599 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.11101892792599 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.11101892792599 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.11101892792599 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.11101892792599 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.61101892792599 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.61101892792599 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.61101892792599 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.61101892792599 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.61101892792599 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.61101892792599 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.61101892792599 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.61101892792599 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.61101892792599 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.38898107207401 14.007 > 2 20 N 0.55555555555556 0.11111111111111 0.38898107207401 14.007 > 2 21 N 0.88888888888889 0.11111111111111 0.38898107207401 14.007 > 2 22 N 0.22222222222222 0.44444444444444 0.38898107207401 14.007 > 2 23 N 0.55555555555556 0.44444444444444 0.38898107207401 14.007 > 2 24 N 0.88888888888889 0.44444444444444 0.38898107207401 14.007 > 2 25 N 0.22222222222222 0.77777777777778 0.38898107207401 14.007 > 2 26 N 0.55555555555556 0.77777777777778 0.38898107207401 14.007 > 2 27 N 0.88888888888889 0.77777777777778 0.38898107207401 14.007 > 2 28 N 0.22222222222222 0.11111111111111 0.88898107207401 14.007 > 2 29 N 0.55555555555556 0.11111111111111 0.88898107207401 14.007 > 2 30 N 0.88888888888889 0.11111111111111 0.88898107207401 14.007 > 2 31 N 0.22222222222222 0.44444444444444 0.88898107207401 14.007 > 2 32 N 0.55555555555556 0.44444444444444 0.88898107207401 14.007 > 2 33 N 0.88888888888889 0.44444444444444 0.88898107207401 14.007 > 2 34 N 0.22222222222222 0.77777777777778 0.88898107207401 14.007 > 2 35 N 0.55555555555556 0.77777777777778 0.88898107207401 14.007 > 2 36 N 0.88888888888889 0.77777777777778 0.88898107207401 14.007 > 2 *37 Mg 0.11111111111111 0.22222222222222 0.43390324842060 24.305 > 3 38 Mg 0.44444444444444 0.22222222222222 0.43390324842060 24.305 > 3 39 Mg 0.77777777777778 0.22222222222222 0.43390324842060 24.305 > 3 40 Mg 0.11111111111111 0.55555555555556 0.43390324842060 24.305 > 3 41 Mg 0.44444444444444 0.55555555555556 0.43390324842060 24.305 > 3 42 Mg 0.77777777777778 0.55555555555556 0.43390324842060 24.305 > 3 43 Mg 0.11111111111111 0.88888888888889 0.43390324842060 24.305 > 3 44 Mg 0.44444444444444 0.88888888888889 0.43390324842060 24.305 > 3 45 Mg 0.77777777777778 0.88888888888889 0.43390324842060 24.305 > 3 46 Mg 0.11111111111111 0.22222222222222 0.93390324842060 24.305 > 3 47 Mg 0.44444444444444 0.22222222222222 0.93390324842060 24.305 > 3 48 Mg 0.77777777777778 0.22222222222222 0.93390324842060 24.305 > 3 49 Mg 0.11111111111111 0.55555555555556 0.93390324842060 24.305 > 3 50 Mg 0.44444444444444 0.55555555555556 0.93390324842060 24.305 > 3 51 Mg 0.77777777777778 0.55555555555556 0.93390324842060 24.305 > 3 52 Mg 0.11111111111111 0.88888888888889 0.93390324842060 24.305 > 3 53 Mg 0.44444444444444 0.88888888888889 0.93390324842060 24.305 > 3 54 Mg 0.77777777777778 0.88888888888889 0.93390324842060 24.305 > 3 55 Mg 0.22222222222222 0.11111111111111 0.06609675157940 24.305 > 4 56 Mg 0.55555555555556 0.11111111111111 0.06609675157940 24.305 > 4 57 Mg 0.88888888888889 0.11111111111111 0.06609675157940 24.305 > 4 58 Mg 0.22222222222222 0.44444444444444 0.06609675157940 24.305 > 4 59 Mg 0.55555555555556 0.44444444444444 0.06609675157940 24.305 > 4 60 Mg 0.88888888888889 0.44444444444444 0.06609675157940 24.305 > 4 61 Mg 0.22222222222222 0.77777777777778 0.06609675157940 24.305 > 4 62 Mg 0.55555555555556 0.77777777777778 0.06609675157940 24.305 > 4 63 Mg 0.88888888888889 0.77777777777778 0.06609675157940 24.305 > 4 64 Mg 0.22222222222222 0.11111111111111 0.56609675157940 24.305 > 4 65 Mg 0.55555555555556 0.11111111111111 0.56609675157940 24.305 > 4 66 Mg 0.88888888888889 0.11111111111111 0.56609675157940 24.305 > 4 67 Mg 0.22222222222222 0.44444444444444 0.56609675157940 24.305 > 4 68 Mg 0.55555555555556 0.44444444444444 0.56609675157940 24.305 > 4 69 Mg 0.88888888888889 0.44444444444444 0.56609675157940 24.305 > 4 70 Mg 0.22222222222222 0.77777777777778 0.56609675157940 24.305 > 4 71 Mg 0.55555555555556 0.77777777777778 0.56609675157940 24.305 > 4 72 Mg 0.88888888888889 0.77777777777778 0.56609675157940 24.305 > 4 *73 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 5 74 Sr 0.33333333333333 0.00000000000000 0.25000000000000 87.620 > 5 75 Sr 0.66666666666667 0.00000000000000 0.25000000000000 87.620 > 5 76 Sr 0.00000000000000 0.33333333333333 0.25000000000000 87.620 > 5 77 Sr 0.33333333333333 0.33333333333333 0.25000000000000 87.620 > 5 78 Sr 0.66666666666667 0.33333333333333 0.25000000000000 87.620 > 5 79 Sr 0.00000000000000 0.66666666666667 0.25000000000000 87.620 > 5 80 Sr 0.33333333333333 0.66666666666667 0.25000000000000 87.620 > 5 81 Sr 0.66666666666667 0.66666666666667 0.25000000000000 87.620 > 5 82 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 5 83 Sr 0.33333333333333 0.00000000000000 0.75000000000000 87.620 > 5 84 Sr 0.66666666666667 0.00000000000000 0.75000000000000 87.620 > 5 85 Sr 0.00000000000000 0.33333333333333 0.75000000000000 87.620 > 5 86 Sr 0.33333333333333 0.33333333333333 0.75000000000000 87.620 > 5 87 Sr 0.66666666666667 0.33333333333333 0.75000000000000 87.620 > 5 88 Sr 0.00000000000000 0.66666666666667 0.75000000000000 87.620 > 5 89 Sr 0.33333333333333 0.66666666666667 0.75000000000000 87.620 > 5 90 Sr 0.66666666666667 0.66666666666667 0.75000000000000 87.620 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3345605 -0.0000000 0.0000000 0.0000000 6.3345605 0.0000000 0.0000000 0.0000000 6.7370266 -------------------------- Born effective charges -------------------------- 1 N -2.8864955 0.0000000 0.0000000 0.0000000 -2.8864955 0.0000000 0.0000000 0.0000000 -3.0762017 2 N -2.8864955 0.0000000 0.0000000 0.0000000 -2.8864955 0.0000000 0.0000000 0.0000000 -3.0762017 3 Mg 1.6876170 -0.0000000 0.0000000 -0.0000000 1.6876170 0.0000000 0.0000000 0.0000000 1.7740000 4 Mg 1.6876170 -0.0000000 0.0000000 -0.0000000 1.6876170 0.0000000 0.0000000 0.0000000 1.7740000 5 Sr 2.3977570 -0.0000000 0.0000000 0.0000000 2.3977570 0.0000000 0.0000000 0.0000000 2.6044033 ---------------------------------------------------------------------------- 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: 176 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: 0.177 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.188 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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: 176 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:43:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:43:38]------------------------- 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 3.608648400984642 0.000000000000000 0.000000000000000 b -1.804324200492321 3.125181188578793 0.000000000000000 c 0.000000000000000 0.000000000000000 6.323968490000000 Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.22203785585198 14.007 2 N 0.66666666666667 0.33333333333333 0.77796214414802 14.007 3 Mg 0.33333333333333 0.66666666666667 0.86780649684121 24.305 4 Mg 0.66666666666667 0.33333333333333 0.13219350315879 24.305 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.825945202953926 0.000000000000000 0.000000000000000 b -5.412972601476963 9.375543565736379 0.000000000000000 c 0.000000000000000 0.000000000000000 12.647936980000001 Atomic positions (fractional): 1 N 0.11111111111111 0.22222222222222 0.11101892792599 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.11101892792599 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.11101892792599 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.11101892792599 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.11101892792599 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.11101892792599 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.11101892792599 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.11101892792599 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.11101892792599 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.61101892792599 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.61101892792599 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.61101892792599 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.61101892792599 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.61101892792599 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.61101892792599 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.61101892792599 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.61101892792599 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.61101892792599 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.38898107207401 14.007 > 19 20 N 0.55555555555556 0.11111111111111 0.38898107207401 14.007 > 19 21 N 0.88888888888889 0.11111111111111 0.38898107207401 14.007 > 19 22 N 0.22222222222222 0.44444444444444 0.38898107207401 14.007 > 19 23 N 0.55555555555556 0.44444444444444 0.38898107207401 14.007 > 19 24 N 0.88888888888889 0.44444444444444 0.38898107207401 14.007 > 19 25 N 0.22222222222222 0.77777777777778 0.38898107207401 14.007 > 19 26 N 0.55555555555556 0.77777777777778 0.38898107207401 14.007 > 19 27 N 0.88888888888889 0.77777777777778 0.38898107207401 14.007 > 19 28 N 0.22222222222222 0.11111111111111 0.88898107207401 14.007 > 19 29 N 0.55555555555556 0.11111111111111 0.88898107207401 14.007 > 19 30 N 0.88888888888889 0.11111111111111 0.88898107207401 14.007 > 19 31 N 0.22222222222222 0.44444444444444 0.88898107207401 14.007 > 19 32 N 0.55555555555556 0.44444444444444 0.88898107207401 14.007 > 19 33 N 0.88888888888889 0.44444444444444 0.88898107207401 14.007 > 19 34 N 0.22222222222222 0.77777777777778 0.88898107207401 14.007 > 19 35 N 0.55555555555556 0.77777777777778 0.88898107207401 14.007 > 19 36 N 0.88888888888889 0.77777777777778 0.88898107207401 14.007 > 19 37 Mg 0.11111111111111 0.22222222222222 0.43390324842060 24.305 > 37 38 Mg 0.44444444444444 0.22222222222222 0.43390324842060 24.305 > 37 39 Mg 0.77777777777778 0.22222222222222 0.43390324842060 24.305 > 37 40 Mg 0.11111111111111 0.55555555555556 0.43390324842060 24.305 > 37 41 Mg 0.44444444444444 0.55555555555556 0.43390324842060 24.305 > 37 42 Mg 0.77777777777778 0.55555555555556 0.43390324842060 24.305 > 37 43 Mg 0.11111111111111 0.88888888888889 0.43390324842060 24.305 > 37 44 Mg 0.44444444444444 0.88888888888889 0.43390324842060 24.305 > 37 45 Mg 0.77777777777778 0.88888888888889 0.43390324842060 24.305 > 37 46 Mg 0.11111111111111 0.22222222222222 0.93390324842060 24.305 > 37 47 Mg 0.44444444444444 0.22222222222222 0.93390324842060 24.305 > 37 48 Mg 0.77777777777778 0.22222222222222 0.93390324842060 24.305 > 37 49 Mg 0.11111111111111 0.55555555555556 0.93390324842060 24.305 > 37 50 Mg 0.44444444444444 0.55555555555556 0.93390324842060 24.305 > 37 51 Mg 0.77777777777778 0.55555555555556 0.93390324842060 24.305 > 37 52 Mg 0.11111111111111 0.88888888888889 0.93390324842060 24.305 > 37 53 Mg 0.44444444444444 0.88888888888889 0.93390324842060 24.305 > 37 54 Mg 0.77777777777778 0.88888888888889 0.93390324842060 24.305 > 37 55 Mg 0.22222222222222 0.11111111111111 0.06609675157940 24.305 > 55 56 Mg 0.55555555555556 0.11111111111111 0.06609675157940 24.305 > 55 57 Mg 0.88888888888889 0.11111111111111 0.06609675157940 24.305 > 55 58 Mg 0.22222222222222 0.44444444444444 0.06609675157940 24.305 > 55 59 Mg 0.55555555555556 0.44444444444444 0.06609675157940 24.305 > 55 60 Mg 0.88888888888889 0.44444444444444 0.06609675157940 24.305 > 55 61 Mg 0.22222222222222 0.77777777777778 0.06609675157940 24.305 > 55 62 Mg 0.55555555555556 0.77777777777778 0.06609675157940 24.305 > 55 63 Mg 0.88888888888889 0.77777777777778 0.06609675157940 24.305 > 55 64 Mg 0.22222222222222 0.11111111111111 0.56609675157940 24.305 > 55 65 Mg 0.55555555555556 0.11111111111111 0.56609675157940 24.305 > 55 66 Mg 0.88888888888889 0.11111111111111 0.56609675157940 24.305 > 55 67 Mg 0.22222222222222 0.44444444444444 0.56609675157940 24.305 > 55 68 Mg 0.55555555555556 0.44444444444444 0.56609675157940 24.305 > 55 69 Mg 0.88888888888889 0.44444444444444 0.56609675157940 24.305 > 55 70 Mg 0.22222222222222 0.77777777777778 0.56609675157940 24.305 > 55 71 Mg 0.55555555555556 0.77777777777778 0.56609675157940 24.305 > 55 72 Mg 0.88888888888889 0.77777777777778 0.56609675157940 24.305 > 55 73 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 73 74 Sr 0.33333333333333 0.00000000000000 0.25000000000000 87.620 > 73 75 Sr 0.66666666666667 0.00000000000000 0.25000000000000 87.620 > 73 76 Sr 0.00000000000000 0.33333333333333 0.25000000000000 87.620 > 73 77 Sr 0.33333333333333 0.33333333333333 0.25000000000000 87.620 > 73 78 Sr 0.66666666666667 0.33333333333333 0.25000000000000 87.620 > 73 79 Sr 0.00000000000000 0.66666666666667 0.25000000000000 87.620 > 73 80 Sr 0.33333333333333 0.66666666666667 0.25000000000000 87.620 > 73 81 Sr 0.66666666666667 0.66666666666667 0.25000000000000 87.620 > 73 82 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 73 83 Sr 0.33333333333333 0.00000000000000 0.75000000000000 87.620 > 73 84 Sr 0.66666666666667 0.00000000000000 0.75000000000000 87.620 > 73 85 Sr 0.00000000000000 0.33333333333333 0.75000000000000 87.620 > 73 86 Sr 0.33333333333333 0.33333333333333 0.75000000000000 87.620 > 73 87 Sr 0.66666666666667 0.33333333333333 0.75000000000000 87.620 > 73 88 Sr 0.00000000000000 0.66666666666667 0.75000000000000 87.620 > 73 89 Sr 0.33333333333333 0.66666666666667 0.75000000000000 87.620 > 73 90 Sr 0.66666666666667 0.66666666666667 0.75000000000000 87.620 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3345605 -0.0000000 0.0000000 0.0000000 6.3345605 0.0000000 0.0000000 0.0000000 6.7370266 -------------------------- Born effective charges -------------------------- 1 N -2.8864955 0.0000000 0.0000000 0.0000000 -2.8864955 0.0000000 0.0000000 0.0000000 -3.0762017 2 N -2.8864955 0.0000000 0.0000000 0.0000000 -2.8864955 0.0000000 0.0000000 0.0000000 -3.0762017 3 Mg 1.6876170 -0.0000000 0.0000000 -0.0000000 1.6876170 0.0000000 0.0000000 0.0000000 1.7740000 4 Mg 1.6876170 -0.0000000 0.0000000 -0.0000000 1.6876170 0.0000000 0.0000000 0.0000000 1.7740000 5 Sr 2.3977570 -0.0000000 0.0000000 0.0000000 2.3977570 0.0000000 0.0000000 0.0000000 2.6044033 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:43:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:43:42]------------------------- 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 3.608648400984642 0.000000000000000 0.000000000000000 b -1.804324200492321 3.125181188578793 0.000000000000000 c 0.000000000000000 0.000000000000000 6.323968490000000 Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.22203785585198 14.007 2 N 0.66666666666667 0.33333333333333 0.77796214414802 14.007 3 Mg 0.33333333333333 0.66666666666667 0.86780649684121 24.305 4 Mg 0.66666666666667 0.33333333333333 0.13219350315879 24.305 5 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.825945202953926 0.000000000000000 0.000000000000000 b -5.412972601476963 9.375543565736379 0.000000000000000 c 0.000000000000000 0.000000000000000 12.647936980000001 Atomic positions (fractional): 1 N 0.11111111111111 0.22222222222222 0.11101892792599 14.007 > 1 2 N 0.44444444444444 0.22222222222222 0.11101892792599 14.007 > 1 3 N 0.77777777777778 0.22222222222222 0.11101892792599 14.007 > 1 4 N 0.11111111111111 0.55555555555556 0.11101892792599 14.007 > 1 5 N 0.44444444444444 0.55555555555556 0.11101892792599 14.007 > 1 6 N 0.77777777777778 0.55555555555556 0.11101892792599 14.007 > 1 7 N 0.11111111111111 0.88888888888889 0.11101892792599 14.007 > 1 8 N 0.44444444444444 0.88888888888889 0.11101892792599 14.007 > 1 9 N 0.77777777777778 0.88888888888889 0.11101892792599 14.007 > 1 10 N 0.11111111111111 0.22222222222222 0.61101892792599 14.007 > 1 11 N 0.44444444444444 0.22222222222222 0.61101892792599 14.007 > 1 12 N 0.77777777777778 0.22222222222222 0.61101892792599 14.007 > 1 13 N 0.11111111111111 0.55555555555556 0.61101892792599 14.007 > 1 14 N 0.44444444444444 0.55555555555556 0.61101892792599 14.007 > 1 15 N 0.77777777777778 0.55555555555556 0.61101892792599 14.007 > 1 16 N 0.11111111111111 0.88888888888889 0.61101892792599 14.007 > 1 17 N 0.44444444444444 0.88888888888889 0.61101892792599 14.007 > 1 18 N 0.77777777777778 0.88888888888889 0.61101892792599 14.007 > 1 19 N 0.22222222222222 0.11111111111111 0.38898107207401 14.007 > 19 20 N 0.55555555555556 0.11111111111111 0.38898107207401 14.007 > 19 21 N 0.88888888888889 0.11111111111111 0.38898107207401 14.007 > 19 22 N 0.22222222222222 0.44444444444444 0.38898107207401 14.007 > 19 23 N 0.55555555555556 0.44444444444444 0.38898107207401 14.007 > 19 24 N 0.88888888888889 0.44444444444444 0.38898107207401 14.007 > 19 25 N 0.22222222222222 0.77777777777778 0.38898107207401 14.007 > 19 26 N 0.55555555555556 0.77777777777778 0.38898107207401 14.007 > 19 27 N 0.88888888888889 0.77777777777778 0.38898107207401 14.007 > 19 28 N 0.22222222222222 0.11111111111111 0.88898107207401 14.007 > 19 29 N 0.55555555555556 0.11111111111111 0.88898107207401 14.007 > 19 30 N 0.88888888888889 0.11111111111111 0.88898107207401 14.007 > 19 31 N 0.22222222222222 0.44444444444444 0.88898107207401 14.007 > 19 32 N 0.55555555555556 0.44444444444444 0.88898107207401 14.007 > 19 33 N 0.88888888888889 0.44444444444444 0.88898107207401 14.007 > 19 34 N 0.22222222222222 0.77777777777778 0.88898107207401 14.007 > 19 35 N 0.55555555555556 0.77777777777778 0.88898107207401 14.007 > 19 36 N 0.88888888888889 0.77777777777778 0.88898107207401 14.007 > 19 37 Mg 0.11111111111111 0.22222222222222 0.43390324842060 24.305 > 37 38 Mg 0.44444444444444 0.22222222222222 0.43390324842060 24.305 > 37 39 Mg 0.77777777777778 0.22222222222222 0.43390324842060 24.305 > 37 40 Mg 0.11111111111111 0.55555555555556 0.43390324842060 24.305 > 37 41 Mg 0.44444444444444 0.55555555555556 0.43390324842060 24.305 > 37 42 Mg 0.77777777777778 0.55555555555556 0.43390324842060 24.305 > 37 43 Mg 0.11111111111111 0.88888888888889 0.43390324842060 24.305 > 37 44 Mg 0.44444444444444 0.88888888888889 0.43390324842060 24.305 > 37 45 Mg 0.77777777777778 0.88888888888889 0.43390324842060 24.305 > 37 46 Mg 0.11111111111111 0.22222222222222 0.93390324842060 24.305 > 37 47 Mg 0.44444444444444 0.22222222222222 0.93390324842060 24.305 > 37 48 Mg 0.77777777777778 0.22222222222222 0.93390324842060 24.305 > 37 49 Mg 0.11111111111111 0.55555555555556 0.93390324842060 24.305 > 37 50 Mg 0.44444444444444 0.55555555555556 0.93390324842060 24.305 > 37 51 Mg 0.77777777777778 0.55555555555556 0.93390324842060 24.305 > 37 52 Mg 0.11111111111111 0.88888888888889 0.93390324842060 24.305 > 37 53 Mg 0.44444444444444 0.88888888888889 0.93390324842060 24.305 > 37 54 Mg 0.77777777777778 0.88888888888889 0.93390324842060 24.305 > 37 55 Mg 0.22222222222222 0.11111111111111 0.06609675157940 24.305 > 55 56 Mg 0.55555555555556 0.11111111111111 0.06609675157940 24.305 > 55 57 Mg 0.88888888888889 0.11111111111111 0.06609675157940 24.305 > 55 58 Mg 0.22222222222222 0.44444444444444 0.06609675157940 24.305 > 55 59 Mg 0.55555555555556 0.44444444444444 0.06609675157940 24.305 > 55 60 Mg 0.88888888888889 0.44444444444444 0.06609675157940 24.305 > 55 61 Mg 0.22222222222222 0.77777777777778 0.06609675157940 24.305 > 55 62 Mg 0.55555555555556 0.77777777777778 0.06609675157940 24.305 > 55 63 Mg 0.88888888888889 0.77777777777778 0.06609675157940 24.305 > 55 64 Mg 0.22222222222222 0.11111111111111 0.56609675157940 24.305 > 55 65 Mg 0.55555555555556 0.11111111111111 0.56609675157940 24.305 > 55 66 Mg 0.88888888888889 0.11111111111111 0.56609675157940 24.305 > 55 67 Mg 0.22222222222222 0.44444444444444 0.56609675157940 24.305 > 55 68 Mg 0.55555555555556 0.44444444444444 0.56609675157940 24.305 > 55 69 Mg 0.88888888888889 0.44444444444444 0.56609675157940 24.305 > 55 70 Mg 0.22222222222222 0.77777777777778 0.56609675157940 24.305 > 55 71 Mg 0.55555555555556 0.77777777777778 0.56609675157940 24.305 > 55 72 Mg 0.88888888888889 0.77777777777778 0.56609675157940 24.305 > 55 73 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 73 74 Sr 0.33333333333333 0.00000000000000 0.25000000000000 87.620 > 73 75 Sr 0.66666666666667 0.00000000000000 0.25000000000000 87.620 > 73 76 Sr 0.00000000000000 0.33333333333333 0.25000000000000 87.620 > 73 77 Sr 0.33333333333333 0.33333333333333 0.25000000000000 87.620 > 73 78 Sr 0.66666666666667 0.33333333333333 0.25000000000000 87.620 > 73 79 Sr 0.00000000000000 0.66666666666667 0.25000000000000 87.620 > 73 80 Sr 0.33333333333333 0.66666666666667 0.25000000000000 87.620 > 73 81 Sr 0.66666666666667 0.66666666666667 0.25000000000000 87.620 > 73 82 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 73 83 Sr 0.33333333333333 0.00000000000000 0.75000000000000 87.620 > 73 84 Sr 0.66666666666667 0.00000000000000 0.75000000000000 87.620 > 73 85 Sr 0.00000000000000 0.33333333333333 0.75000000000000 87.620 > 73 86 Sr 0.33333333333333 0.33333333333333 0.75000000000000 87.620 > 73 87 Sr 0.66666666666667 0.33333333333333 0.75000000000000 87.620 > 73 88 Sr 0.00000000000000 0.66666666666667 0.75000000000000 87.620 > 73 89 Sr 0.33333333333333 0.66666666666667 0.75000000000000 87.620 > 73 90 Sr 0.66666666666667 0.66666666666667 0.75000000000000 87.620 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3345605 -0.0000000 0.0000000 0.0000000 6.3345605 0.0000000 0.0000000 0.0000000 6.7370266 -------------------------- Born effective charges -------------------------- 1 N -2.8864955 0.0000000 0.0000000 0.0000000 -2.8864955 0.0000000 0.0000000 0.0000000 -3.0762017 2 N -2.8864955 0.0000000 0.0000000 0.0000000 -2.8864955 0.0000000 0.0000000 0.0000000 -3.0762017 3 Mg 1.6876170 -0.0000000 0.0000000 -0.0000000 1.6876170 0.0000000 0.0000000 0.0000000 1.7740000 4 Mg 1.6876170 -0.0000000 0.0000000 -0.0000000 1.6876170 0.0000000 0.0000000 0.0000000 1.7740000 5 Sr 2.3977570 -0.0000000 0.0000000 0.0000000 2.3977570 0.0000000 0.0000000 0.0000000 2.6044033 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 8 ] 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: 1.00, Number of G-points: 313, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/213) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 213 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 4.095 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 8.091 ( 0.000 0.000 0.000) 0.000 8.091 ( 0.000 0.000 0.000) 0.000 10.494 ( 0.000 0.000 0.000) 0.000 11.447 ( 0.000 0.000 0.000) 0.000 12.695 ( 0.000 0.000 0.000) 0.000 12.695 ( 0.000 0.000 0.000) 0.000 12.840 ( 0.000 0.000 0.000) 0.000 12.840 ( 0.000 0.000 0.000) 0.000 14.542 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/213) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 33.236 19.189 9.886) 39.631 0.923 ( 39.088 22.567 12.717) 46.892 1.380 ( 58.594 33.830 -13.538) 69.000 4.134 ( 3.480 2.009 -4.952) 6.377 4.908 ( 5.681 3.280 0.906) 6.622 6.528 ( -0.071 -0.041 2.428) 2.430 8.164 ( 6.278 3.624 1.675) 7.440 8.241 ( 12.455 7.191 -1.667) 14.478 10.487 ( -0.579 -0.334 0.108) 0.677 11.337 ( -8.154 -4.707 1.005) 9.468 12.688 ( -0.644 -0.372 0.831) 1.115 12.834 ( -0.520 -0.300 -0.894) 1.077 12.983 ( 11.089 6.402 0.306) 12.808 14.467 ( -6.516 -3.762 0.194) 7.526 17.304 ( -2.229 -1.287 -1.093) 2.797 ======================= Grid point 2 (3/213) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 30.156 17.411 10.729) 36.437 1.784 ( 34.968 20.189 14.592) 42.933 2.670 ( 51.948 29.992 -13.068) 61.391 4.260 ( 7.541 4.354 -9.238) 12.695 5.106 ( 11.696 6.752 2.416) 13.719 6.546 ( 2.180 1.259 1.410) 2.885 8.374 ( 11.770 6.796 2.891) 13.895 8.621 ( 19.143 11.052 -2.794) 22.281 10.472 ( -0.640 -0.369 0.842) 1.120 11.150 ( -6.429 -3.712 1.876) 7.657 12.663 ( -1.551 -0.895 1.447) 2.302 12.817 ( -0.879 -0.508 -1.520) 1.828 13.284 ( 13.728 7.926 -0.662) 15.866 14.247 ( -12.310 -7.107 2.014) 14.357 17.225 ( -4.693 -2.710 -2.221) 5.857 ======================= Grid point 3 (4/213) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 24.933 14.395 11.250) 30.910 2.514 ( 27.697 15.991 16.587) 36.027 3.705 ( 35.783 20.660 -7.854) 42.059 4.485 ( 11.849 6.841 -12.011) 18.206 5.475 ( 21.187 12.232 1.613) 24.518 6.659 ( 8.296 4.790 -4.408) 10.545 8.697 ( 15.900 9.180 3.483) 18.687 9.052 ( 16.565 9.564 -3.575) 19.459 10.467 ( 0.448 0.259 2.600) 2.651 11.106 ( 3.891 2.246 2.661) 5.222 12.615 ( -2.566 -1.481 1.208) 3.200 12.794 ( -1.209 -0.698 -1.247) 1.872 13.566 ( 8.716 5.032 -11.809) 15.516 13.920 ( -14.343 -8.281 14.514) 22.021 17.085 ( -7.488 -4.323 -3.414) 9.296 ======================= Grid point 4 (5/213) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 18.608 10.743 10.462) 23.898 3.037 ( 17.155 9.905 17.375) 26.350 4.278 ( 14.898 8.601 4.527) 17.789 4.796 ( 14.710 8.493 -12.451) 21.061 6.093 ( 30.809 17.788 -6.701) 36.201 6.951 ( 17.069 9.855 -10.842) 22.495 9.095 ( 18.240 10.531 3.574) 21.362 9.337 ( 8.037 4.640 -4.479) 10.305 10.507 ( 3.426 1.978 4.990) 6.368 11.352 ( 16.638 9.606 3.831) 19.590 12.549 ( -3.078 -1.777 -0.046) 3.554 12.758 ( -1.922 -1.109 -0.004) 2.219 13.396 ( -19.455 -11.233 -18.007) 28.791 13.872 ( 6.483 3.743 22.298) 23.521 16.877 ( -10.532 -6.081 -4.630) 13.013 ======================= Grid point 5 (6/213) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.022 ( 12.787 7.383 8.296) 16.936 3.294 ( 5.236 3.023 16.527) 17.598 4.500 ( 6.453 3.726 10.949) 13.244 5.139 ( 14.348 8.284 -10.682) 19.713 6.788 ( 27.359 15.796 -13.088) 34.196 7.428 ( 23.319 13.463 -12.203) 29.562 9.460 ( 3.787 2.187 -6.234) 7.615 9.522 ( 18.345 10.592 3.364) 21.449 10.641 ( 8.314 4.800 6.867) 11.804 11.783 ( 17.688 10.212 6.696) 21.494 12.479 ( -2.802 -1.618 -1.995) 3.801 12.702 ( -2.971 -1.715 1.786) 3.868 12.921 ( -19.592 -11.311 -11.757) 25.495 14.005 ( 4.845 2.797 16.360) 17.290 16.598 ( -13.511 -7.801 -5.689) 16.606 ======================= Grid point 6 (7/213) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( 8.000 4.619 5.535) 10.768 3.314 ( -2.313 -1.335 13.643) 13.902 4.624 ( 4.549 2.626 9.357) 10.730 5.435 ( 10.865 6.273 -7.620) 14.679 7.304 ( 16.899 9.756 -11.533) 22.667 7.978 ( 23.096 13.335 -10.199) 28.553 9.555 ( 5.218 3.013 -8.515) 10.431 9.921 ( 15.625 9.021 2.874) 18.270 10.862 ( 8.732 5.042 7.495) 12.564 11.981 ( -2.769 -1.599 7.979) 8.596 12.423 ( -2.042 -1.179 -4.181) 4.800 12.624 ( -3.581 -2.068 3.707) 5.554 12.638 ( -2.630 -1.518 -8.553) 9.076 14.125 ( 6.605 3.813 13.482) 15.489 16.260 ( -15.518 -8.959 -6.203) 18.962 ======================= Grid point 7 (8/213) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.241 ( -3.091 -1.785 7.865) 8.637 3.397 ( 3.873 2.236 2.732) 5.240 4.707 ( 2.515 1.452 4.912) 5.707 5.628 ( 5.689 3.284 -3.947) 7.663 7.575 ( 7.107 4.103 -5.726) 10.007 8.428 ( 14.337 8.277 -5.801) 17.541 9.733 ( 10.272 5.931 -9.409) 15.140 10.217 ( 9.392 5.423 1.812) 10.996 10.880 ( -8.824 -5.094 8.586) 13.324 11.945 ( 5.424 3.131 0.635) 6.295 12.385 ( -1.216 -0.702 -4.573) 4.783 12.549 ( -2.574 -1.486 4.069) 5.039 12.608 ( -3.926 -2.267 -0.335) 4.545 14.330 ( 10.138 5.853 8.405) 14.412 15.911 ( -13.511 -7.801 -5.153) 16.430 ======================= Grid point 8 (9/213) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 298 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( 0.000 0.000 -0.000) 0.000 3.441 ( 0.000 0.000 -0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 7.654 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 -0.000) 0.000 9.916 ( 0.000 0.000 0.000) 0.000 10.329 ( 0.000 0.000 -0.000) 0.000 10.684 ( 0.000 0.000 -0.000) 0.000 12.092 ( 0.000 0.000 0.000) 0.000 12.370 ( 0.000 0.000 0.000) 0.000 12.505 ( -0.000 -0.000 0.000) 0.000 12.518 ( 0.000 0.000 -0.000) 0.000 14.479 ( 0.000 0.000 -0.000) 0.000 15.729 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 18 (10/213) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 16.083 27.857 0.000) 32.167 1.675 ( 23.337 40.420 0.000) 46.674 2.317 ( 30.816 53.375 0.000) 61.632 4.211 ( 3.330 5.767 0.000) 6.659 5.048 ( 6.256 10.837 0.000) 12.513 6.532 ( 0.480 0.831 0.000) 0.960 8.312 ( 6.358 11.013 0.000) 12.716 8.500 ( 10.214 17.692 0.000) 20.429 10.476 ( -0.417 -0.722 0.000) 0.833 11.193 ( -4.592 -7.953 0.000) 9.184 12.677 ( -0.441 -0.764 0.000) 0.883 12.821 ( -0.481 -0.833 0.000) 0.961 13.199 ( 7.878 13.645 0.000) 15.756 14.319 ( -6.305 -10.920 0.000) 12.609 17.250 ( -2.415 -4.183 0.000) 4.830 ======================= Grid point 19 (11/213) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 23.781 15.618 6.483) 29.181 2.437 ( 19.008 36.620 9.130) 42.257 3.348 ( 33.807 34.846 -6.622) 49.000 4.374 ( 8.254 7.356 -5.928) 12.545 5.351 ( 12.597 18.140 1.294) 22.123 6.584 ( 4.241 2.813 -1.040) 5.194 8.593 ( 10.771 14.900 2.003) 18.494 8.893 ( 14.432 14.974 -1.994) 20.892 10.464 ( -0.104 -0.219 1.006) 1.035 11.087 ( -0.460 -1.196 1.279) 1.811 12.653 ( -1.931 -0.149 0.894) 2.133 12.802 ( -0.690 -0.920 -0.914) 1.469 13.479 ( 9.208 10.617 -2.551) 14.283 14.038 ( -11.425 -13.587 3.727) 18.139 17.135 ( -4.822 -6.304 -1.615) 8.100 ======================= Grid point 20 (12/213) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 23.185 7.416 9.429) 26.104 3.025 ( 10.761 27.518 12.101) 31.930 4.085 ( 20.389 16.285 -0.237) 26.095 4.656 ( 13.541 11.692 -9.905) 20.449 5.867 ( 20.952 26.209 -1.763) 33.601 6.767 ( 12.556 6.001 -6.808) 15.493 8.969 ( 13.244 17.740 3.057) 22.349 9.234 ( 10.474 7.992 -3.463) 13.623 10.479 ( 1.670 1.155 3.024) 3.643 11.203 ( 10.480 8.006 2.433) 13.410 12.608 ( -3.551 0.775 0.620) 3.687 12.776 ( -1.386 -1.285 -0.583) 1.978 13.582 ( -12.761 -7.772 -26.299) 30.247 13.786 ( 4.559 -0.972 29.027) 29.399 16.955 ( -7.372 -8.731 -3.116) 11.845 ======================= Grid point 21 (13/213) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.750 ( 19.411 2.083 10.608) 22.218 3.341 ( 1.983 13.999 10.687) 17.723 4.422 ( 8.255 6.249 8.843) 13.616 5.050 ( 13.112 18.378 -9.422) 24.463 6.531 ( 23.800 24.186 -9.064) 35.123 7.149 ( 21.938 9.939 -10.900) 26.436 9.369 ( 10.493 11.077 1.008) 15.291 9.438 ( 8.389 11.028 -2.724) 14.122 10.562 ( 5.593 3.632 5.313) 8.527 11.575 ( 18.189 12.202 4.366) 22.333 12.552 ( -4.378 2.318 -0.718) 5.006 12.710 ( -3.502 -5.408 0.473) 6.460 13.165 ( -18.647 -9.964 -12.028) 24.324 13.920 ( 6.591 0.717 16.266) 17.565 16.704 ( -10.002 -11.209 -4.474) 15.675 ======================= Grid point 22 (14/213) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.040 ( 13.914 -2.397 11.554) 18.244 3.412 ( -3.054 5.231 6.856) 9.148 4.568 ( 4.535 2.598 9.345) 10.707 5.435 ( 7.209 21.885 -5.951) 23.798 7.106 ( 19.074 14.969 -11.863) 26.993 7.682 ( 25.222 11.892 -10.602) 29.832 9.496 ( 4.357 1.726 -6.627) 8.117 9.826 ( 11.979 19.106 2.534) 22.692 10.750 ( 9.848 5.977 6.610) 13.281 11.939 ( 8.312 4.079 8.445) 12.532 12.478 ( -6.849 -6.986 -4.647) 10.831 12.545 ( -1.229 -2.704 -0.584) 3.027 12.865 ( -11.852 4.052 -6.339) 14.038 14.026 ( 6.670 -0.651 14.239) 15.737 16.387 ( -12.265 -13.357 -5.481) 18.944 ======================= Grid point 23 (15/213) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( 5.507 -8.015 11.596) 15.134 3.419 ( -0.857 5.619 1.375) 5.847 4.647 ( 3.734 -0.724 5.876) 7.000 5.717 ( 0.045 21.461 -3.248) 21.706 7.477 ( 10.750 7.541 -7.933) 15.342 8.201 ( 21.121 8.629 -8.092) 24.209 9.617 ( 7.762 3.009 -8.575) 11.952 10.183 ( 7.818 16.635 2.088) 18.498 10.926 ( 1.158 0.913 7.579) 7.721 11.875 ( -1.959 -8.331 3.992) 9.444 12.382 ( 0.821 -3.056 -3.432) 4.668 12.589 ( 0.372 5.402 1.191) 5.545 12.743 ( -9.889 5.119 -2.352) 11.381 14.182 ( 11.249 1.986 10.844) 15.750 16.027 ( -12.585 -14.265 -5.598) 19.829 ======================= Grid point 24 (16/213) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( 2.917 -7.839 4.402) 9.452 3.468 ( -0.604 4.480 0.316) 4.531 4.685 ( 3.005 -3.363 1.924) 4.903 5.861 ( -6.742 18.874 -1.058) 20.069 7.642 ( 2.875 2.724 -2.526) 4.698 8.524 ( 9.067 1.275 -2.920) 9.611 9.819 ( 9.969 1.687 -6.133) 11.825 10.410 ( 0.607 13.805 0.399) 13.824 10.747 ( -11.156 -7.213 6.263) 14.687 11.931 ( 10.672 -4.987 -0.300) 11.784 12.401 ( 3.417 1.341 -1.799) 4.088 12.578 ( -12.264 1.393 0.593) 12.357 12.617 ( -3.784 7.028 1.274) 8.083 14.406 ( 9.045 1.479 4.558) 10.235 15.722 ( -5.356 -10.786 -3.058) 12.425 ======================= Grid point 35 (17/213) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 10.471 18.136 0.000) 20.941 3.090 ( 15.156 26.251 0.000) 30.312 3.971 ( 14.960 25.911 0.000) 29.919 4.589 ( 8.882 15.383 0.000) 17.763 5.832 ( 16.972 29.396 0.000) 33.943 6.679 ( 4.191 7.259 0.000) 8.382 8.953 ( 11.871 20.562 0.000) 23.743 9.172 ( 6.909 11.966 0.000) 13.817 10.471 ( 0.633 1.096 0.000) 1.265 11.152 ( 4.950 8.574 0.000) 9.900 12.651 ( -0.119 -0.206 0.000) 0.237 12.779 ( -0.902 -1.562 0.000) 1.804 13.678 ( 4.937 8.552 0.000) 9.875 13.714 ( -10.483 -18.157 0.000) 20.966 16.972 ( -5.762 -9.981 0.000) 11.525 ======================= Grid point 36 (18/213) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 13.641 9.639 4.825) 17.386 3.437 ( 3.312 11.970 3.510) 12.906 4.355 ( 8.615 10.830 3.837) 14.360 5.015 ( 15.890 24.969 -4.232) 29.897 6.465 ( 17.731 31.977 -2.191) 36.629 6.905 ( 14.365 7.984 -5.120) 17.214 9.342 ( 4.780 8.545 0.916) 9.834 9.405 ( 12.793 19.591 -1.530) 23.448 10.521 ( 3.099 3.331 2.014) 4.975 11.432 ( 12.926 14.468 1.555) 19.463 12.643 ( -2.133 2.571 0.300) 3.354 12.715 ( -3.572 -6.166 -0.279) 7.132 13.336 ( -13.228 -12.556 -7.384) 19.677 13.818 ( 5.078 1.460 8.971) 10.411 16.736 ( -8.158 -13.042 -1.731) 15.480 ======================= Grid point 37 (19/213) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( 12.526 2.488 8.401) 15.286 3.504 ( -2.218 3.291 2.187) 4.531 4.525 ( 3.810 3.591 6.230) 8.137 5.554 ( 11.547 31.158 -1.999) 33.289 6.994 ( 13.045 20.730 -7.205) 25.530 7.360 ( 24.807 11.578 -7.748) 28.451 9.446 ( 3.397 2.143 -3.516) 5.338 9.852 ( 11.280 24.140 1.241) 26.674 10.658 ( 7.392 6.237 4.074) 10.494 11.816 ( 13.244 11.252 4.734) 18.012 12.467 ( -9.676 -18.497 -1.465) 20.927 12.644 ( -2.974 6.760 -0.930) 7.444 13.085 ( -9.245 2.025 -6.984) 11.762 13.894 ( 5.486 -3.342 11.231) 12.939 16.431 ( -10.238 -16.054 -3.277) 19.320 ======================= Grid point 38 (20/213) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( 7.676 -5.605 10.370) 14.067 3.497 ( -1.621 4.564 -0.496) 4.868 4.586 ( 2.188 -0.927 4.871) 5.420 5.987 ( 1.489 31.754 0.296) 31.790 7.373 ( 11.720 11.883 -7.514) 18.303 7.894 ( 23.501 8.931 -8.057) 26.400 9.531 ( 4.820 1.771 -5.857) 7.789 10.251 ( 7.560 21.967 1.553) 23.283 10.878 ( 7.936 7.035 5.123) 11.778 11.869 ( -9.307 -12.303 6.611) 16.784 12.270 ( 6.310 -5.486 -3.205) 8.955 12.691 ( -1.850 10.849 -0.808) 11.036 12.987 ( -9.854 7.541 -5.047) 13.395 13.987 ( 10.413 -2.905 11.164) 15.541 16.068 ( -11.369 -18.403 -4.319) 22.059 ======================= Grid point 39 (21/213) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( 4.222 -10.042 6.863) 12.875 3.544 ( -0.847 7.289 -0.839) 7.386 4.597 ( 2.339 -4.028 2.463) 5.269 6.237 ( -7.392 28.909 0.493) 29.843 7.616 ( 5.332 6.716 -3.723) 9.349 8.314 ( 16.866 2.576 -5.498) 17.926 9.666 ( 8.677 1.732 -6.244) 10.829 10.530 ( 2.743 14.442 1.381) 14.765 10.908 ( -10.758 -0.142 5.790) 12.218 11.701 ( 7.326 -7.593 1.141) 10.612 12.328 ( 3.744 -3.319 -0.391) 5.018 12.758 ( -3.975 9.840 -0.487) 10.624 12.861 ( -12.592 8.155 -1.326) 15.060 14.207 ( 14.655 0.520 7.255) 16.361 15.696 ( -8.662 -18.490 -4.042) 20.815 ======================= Grid point 40 (22/213) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( 5.512 -9.547 0.000) 11.023 3.578 ( -3.686 6.384 -0.000) 7.371 4.596 ( 2.927 -5.070 -0.000) 5.854 6.316 ( -14.517 25.144 0.000) 29.034 7.694 ( -1.575 2.728 -0.000) 3.150 8.480 ( 3.245 -5.620 0.000) 6.490 9.788 ( 2.453 -4.249 0.000) 4.906 10.611 ( 2.286 -3.959 -0.000) 4.572 10.755 ( -10.132 17.549 0.000) 20.264 11.784 ( 5.075 -8.791 0.000) 10.151 12.343 ( 3.403 -5.894 -0.000) 6.806 12.724 ( -6.467 11.201 0.000) 12.934 12.813 ( -7.089 12.279 -0.000) 14.179 14.374 ( 2.913 -5.045 0.000) 5.825 15.498 ( 6.367 -11.029 -0.000) 12.735 ======================= Grid point 53 (23/213) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( 5.058 8.762 0.000) 10.117 3.541 ( 0.449 0.777 0.000) 0.897 4.510 ( 2.699 4.675 0.000) 5.398 5.614 ( 18.844 32.638 0.000) 37.687 7.089 ( 16.096 27.879 0.000) 32.192 7.091 ( 7.035 12.184 0.000) 14.069 9.426 ( 1.773 3.071 0.000) 3.547 9.881 ( 13.972 24.200 0.000) 27.943 10.625 ( 4.265 7.387 0.000) 8.530 11.751 ( 9.407 16.294 0.000) 18.814 12.459 ( -11.184 -19.371 0.000) 22.367 12.711 ( 2.429 4.207 0.000) 4.858 13.186 ( -1.138 -1.970 0.000) 2.275 13.816 ( -0.850 -1.472 0.000) 1.700 16.436 ( -9.723 -16.841 0.000) 19.446 ======================= Grid point 54 (24/213) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( 3.997 -0.834 4.107) 5.792 3.551 ( 0.101 3.167 -0.531) 3.213 4.554 ( 0.544 -0.655 1.984) 2.159 6.228 ( 11.138 34.319 1.361) 36.107 7.334 ( 7.525 13.771 -3.348) 16.046 7.616 ( 19.070 13.278 -3.785) 23.543 9.487 ( 2.507 2.096 -2.094) 3.881 10.324 ( 9.787 21.236 0.569) 23.390 10.825 ( 8.022 10.922 1.839) 13.675 11.946 ( -11.641 -8.754 6.804) 16.076 12.094 ( 5.827 -7.122 -5.145) 10.543 12.813 ( 1.146 9.597 -0.316) 9.671 13.200 ( -3.558 8.784 -4.492) 10.488 13.794 ( 4.657 -6.164 6.577) 10.146 16.068 ( -11.293 -20.005 -1.630) 23.031 ======================= Grid point 55 (25/213) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( 2.097 -7.901 4.925) 9.544 3.625 ( 1.028 8.268 -1.070) 8.400 4.532 ( 0.232 -4.406 1.820) 4.773 6.640 ( -2.054 32.052 2.347) 32.204 7.596 ( 7.025 10.843 -2.812) 13.222 8.026 ( 18.484 4.155 -5.620) 19.761 9.567 ( 4.821 1.988 -3.581) 6.326 10.596 ( 2.549 8.322 1.535) 8.838 11.064 ( 1.801 13.012 2.337) 13.342 11.571 ( -5.143 -13.060 2.146) 14.199 12.211 ( 5.410 -2.948 -0.208) 6.165 12.918 ( -1.636 10.514 -0.128) 10.641 13.173 ( -11.464 11.990 -4.505) 17.189 13.925 ( 15.884 -2.876 7.607) 17.845 15.659 ( -10.851 -22.223 -2.712) 24.879 ======================= Grid point 56 (26/213) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( 3.465 -8.991 2.060) 9.853 3.712 ( -2.204 9.279 -0.465) 9.548 4.494 ( 2.096 -6.210 0.711) 6.593 6.817 ( -11.399 27.933 0.951) 30.184 7.753 ( 0.480 6.954 -0.671) 7.003 8.304 ( 11.309 -3.458 -2.828) 12.159 9.689 ( 5.867 0.997 -2.509) 6.458 10.543 ( -2.865 -9.940 2.095) 10.555 11.112 ( -9.151 17.138 0.845) 19.446 11.604 ( 8.736 -2.039 0.301) 8.976 12.215 ( 2.808 -8.052 0.231) 8.531 12.942 ( -6.002 8.744 -0.327) 10.611 13.111 ( -10.676 16.124 -1.004) 19.364 14.196 ( 13.558 -1.942 3.448) 14.123 15.303 ( -2.489 -20.223 -1.962) 20.470 ======================= Grid point 70 (27/213) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( -2.634 -4.563 0.000) 5.269 3.659 ( 4.247 7.355 0.000) 8.493 4.507 ( -2.229 -3.860 0.000) 4.457 6.848 ( 14.878 25.770 0.000) 29.757 7.590 ( 7.297 12.640 0.000) 14.595 7.857 ( 6.147 10.647 0.000) 12.294 9.536 ( 1.805 3.126 0.000) 3.609 10.615 ( 3.274 5.670 0.000) 6.547 11.103 ( 9.221 15.971 0.000) 18.442 11.574 ( -9.443 -16.356 0.000) 18.886 12.134 ( 0.924 1.601 0.000) 1.848 12.990 ( 4.119 7.135 0.000) 8.238 13.415 ( 6.217 10.767 0.000) 12.433 13.691 ( -0.860 -1.489 0.000) 1.720 15.640 ( -12.986 -22.493 0.000) 25.972 ======================= Grid point 71 (28/213) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( -0.535 -6.550 1.110) 6.665 3.815 ( 2.406 10.399 -0.354) 10.680 4.415 ( -1.340 -7.116 0.449) 7.255 7.211 ( -1.320 23.750 1.177) 23.816 7.812 ( 2.902 10.495 0.761) 10.915 8.062 ( 11.754 -0.425 -3.373) 12.236 9.628 ( 4.462 4.807 -1.186) 6.665 10.508 ( -7.356 -14.653 1.088) 16.431 11.365 ( -0.534 13.830 0.282) 13.843 11.474 ( 6.426 4.017 0.355) 7.586 12.105 ( -0.340 -7.963 0.173) 7.973 13.081 ( -0.936 5.948 -0.051) 6.021 13.487 ( -11.871 18.682 -2.962) 22.332 13.881 ( 20.075 -1.525 4.124) 20.551 15.193 ( -10.445 -23.814 -1.110) 26.028 ======================= Grid point 72 (29/213) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( 3.028 -5.245 0.000) 6.057 3.901 ( -5.255 9.103 -0.000) 10.511 4.357 ( 4.124 -7.144 0.000) 8.249 7.312 ( -11.800 20.438 0.000) 23.600 7.884 ( -3.344 5.791 0.000) 6.687 8.182 ( 4.825 -8.357 0.000) 9.649 9.729 ( -1.932 3.345 0.000) 3.863 10.305 ( 6.853 -11.870 -0.000) 13.706 11.422 ( -7.065 12.237 0.000) 14.130 11.607 ( -1.107 1.917 0.000) 2.213 12.031 ( 5.385 -9.327 -0.000) 10.770 13.098 ( -3.548 6.145 -0.000) 7.096 13.475 ( -11.343 19.647 -0.000) 22.687 14.110 ( 4.344 -7.524 0.000) 8.688 14.928 ( 9.028 -15.636 -0.000) 18.055 ======================= Grid point 88 (30/213) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( -1.442 -2.497 0.000) 2.883 4.021 ( 5.418 9.384 0.000) 10.836 4.256 ( -4.681 -8.108 0.000) 9.362 7.551 ( 5.440 9.423 0.000) 10.881 7.974 ( 2.120 3.673 0.000) 4.241 8.035 ( -0.320 -0.554 0.000) 0.640 9.787 ( 6.293 10.899 0.000) 12.586 10.156 ( -9.921 -17.184 0.000) 19.842 11.552 ( 3.324 5.757 0.000) 6.648 11.648 ( 5.431 9.407 0.000) 10.862 11.909 ( -5.966 -10.333 0.000) 11.932 13.163 ( 1.260 2.183 0.000) 2.521 13.825 ( 3.655 6.330 0.000) 7.309 13.895 ( 4.802 8.317 0.000) 9.604 14.758 ( -9.589 -16.609 0.000) 19.179 ======================= Grid point 271 (31/213) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 0.000 44.784) 44.784 0.914 ( 0.000 -0.000 44.784) 44.784 1.381 ( -0.000 0.000 69.171) 69.171 4.069 ( 0.000 0.000 -2.623) 2.623 4.069 ( 0.000 0.000 -2.623) 2.623 8.058 ( 0.000 0.000 -3.167) 3.167 8.058 ( 0.000 0.000 -3.167) 3.167 8.266 ( -0.000 0.000 -26.949) 26.949 10.623 ( 0.000 -0.000 11.108) 11.108 12.658 ( 0.000 0.000 -2.877) 2.877 12.658 ( 0.000 0.000 -2.877) 2.877 12.880 ( 0.000 0.000 3.167) 3.167 12.880 ( 0.000 0.000 3.167) 3.167 14.549 ( 0.000 -0.000 0.614) 0.614 16.043 ( -0.000 -0.000 4.472) 4.472 ======================= Grid point 272 (32/213) ======================= q-point: ( 0.06 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 28.936 16.706 19.649) 38.761 1.312 ( 23.889 13.792 35.955) 45.317 1.948 ( 36.464 21.052 49.551) 65.024 4.017 ( -0.166 -0.096 -6.715) 6.718 4.498 ( 24.586 14.195 -10.956) 30.430 7.322 ( -38.544 -22.253 10.534) 45.736 8.162 ( 7.459 4.307 -1.897) 8.820 8.397 ( 10.942 6.317 7.904) 14.903 10.580 ( -2.290 -1.322 10.079) 10.420 11.733 ( -33.174 -19.153 26.134) 46.372 12.666 ( 0.252 0.145 -2.451) 2.468 12.857 ( -1.470 -0.849 2.670) 3.163 12.942 ( 6.561 3.788 -3.825) 8.487 14.630 ( -1.720 -0.993 12.432) 12.589 16.702 ( 22.720 13.117 -33.912) 42.875 ======================= Grid point 273 (33/213) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 26.008 15.015 25.854) 39.627 1.926 ( 37.702 21.767 2.050) 43.583 2.850 ( 39.454 22.779 27.649) 53.292 4.071 ( 4.999 2.886 -9.509) 11.124 5.036 ( 22.179 12.805 -3.251) 25.815 6.716 ( -15.291 -8.828 3.910) 18.084 8.395 ( 12.548 7.245 -0.902) 14.518 8.744 ( 17.874 10.320 11.302) 23.531 10.546 ( -0.532 -0.307 6.972) 6.999 11.267 ( -11.500 -6.640 9.900) 16.564 12.666 ( -0.400 -0.231 -1.174) 1.261 12.815 ( -2.035 -1.175 1.332) 2.701 13.097 ( 5.277 3.047 -14.291) 15.536 14.536 ( -4.988 -2.880 22.276) 23.009 16.937 ( 1.753 1.012 -22.829) 22.919 ======================= Grid point 274 (34/213) ======================= q-point: ( 0.19 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 21.630 12.488 18.143) 30.870 2.737 ( 31.152 17.985 3.854) 36.177 3.692 ( 32.241 18.614 8.183) 38.117 4.257 ( 11.168 6.448 -10.202) 16.444 5.560 ( 23.616 13.635 7.328) 28.237 6.533 ( -1.168 -0.675 -9.532) 9.627 8.731 ( 16.337 9.432 -0.157) 18.865 9.145 ( 14.943 8.627 11.140) 20.538 10.557 ( 1.574 0.909 6.102) 6.367 11.156 ( 2.560 1.478 2.948) 4.175 12.635 ( -2.525 -1.458 0.623) 2.981 12.775 ( -1.217 -0.702 -0.458) 1.478 13.126 ( -3.625 -2.093 -23.811) 24.176 14.447 ( -2.072 -1.196 29.560) 29.656 16.882 ( -5.689 -3.285 -15.990) 17.287 ======================= Grid point 275 (35/213) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( 14.875 8.588 10.917) 20.352 3.314 ( 18.040 10.415 8.705) 22.576 4.306 ( 20.620 11.905 -1.004) 23.832 4.576 ( 15.984 9.229 -8.575) 20.352 6.090 ( 20.991 12.119 6.322) 25.049 6.697 ( 16.464 9.506 -13.746) 23.460 9.137 ( 18.495 10.678 0.492) 21.362 9.374 ( 4.788 2.764 7.588) 9.388 10.626 ( 4.615 2.665 6.402) 8.330 11.403 ( 17.992 10.388 1.542) 20.832 12.554 ( -4.244 -2.450 0.557) 4.932 12.755 ( -0.761 -0.439 -0.333) 0.940 12.927 ( -12.920 -7.459 -24.706) 28.861 14.438 ( 0.712 0.411 29.971) 29.983 16.695 ( -10.230 -5.906 -13.220) 17.729 ======================= Grid point 276 (36/213) ======================= q-point: ( 0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.161 ( 9.196 5.309 4.726) 11.623 3.562 ( 3.888 2.245 9.097) 10.144 4.648 ( 9.521 5.497 2.776) 11.339 4.961 ( 16.569 9.566 -6.142) 20.094 6.562 ( 21.499 12.413 -8.369) 26.198 7.223 ( 25.821 14.908 -7.186) 30.669 9.411 ( -0.233 -0.134 1.279) 1.307 9.569 ( 18.482 10.671 1.127) 21.371 10.780 ( 8.750 5.052 6.634) 12.087 11.889 ( 20.752 11.981 3.973) 24.290 12.450 ( -4.529 -2.615 -0.888) 5.305 12.582 ( -14.888 -8.595 -19.580) 26.056 12.731 ( -1.366 -0.789 1.136) 1.944 14.455 ( 0.501 0.289 25.878) 25.884 16.418 ( -13.641 -7.875 -12.277) 19.970 ======================= Grid point 277 (37/213) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.323 ( 5.014 2.895 0.264) 5.796 3.535 ( -5.111 -2.951 7.179) 9.294 4.781 ( 2.773 1.601 5.955) 6.761 5.312 ( 13.417 7.746 -3.949) 15.988 7.078 ( 21.799 12.586 -10.395) 27.234 7.793 ( 22.690 13.100 -7.308) 27.201 9.416 ( 1.670 0.964 -4.994) 5.353 9.967 ( 15.457 8.924 1.621) 17.921 11.000 ( 8.371 4.833 6.021) 11.388 12.029 ( -9.588 -5.536 -4.300) 11.877 12.353 ( -3.684 -2.127 -2.793) 5.089 12.529 ( 11.302 6.525 -0.585) 13.063 12.691 ( -2.089 -1.206 2.963) 3.821 14.472 ( 1.592 0.919 20.210) 20.293 16.078 ( -15.287 -8.826 -11.914) 21.296 ======================= Grid point 278 (38/213) ======================= q-point: ( 0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.374 ( -7.848 -4.531 4.425) 10.085 3.397 ( 1.441 0.832 -2.803) 3.259 4.799 ( -0.980 -0.566 4.631) 4.767 5.567 ( 8.500 4.908 -1.779) 9.975 7.500 ( 13.746 7.936 -2.334) 16.043 8.250 ( 16.190 9.347 -10.841) 21.610 9.525 ( 8.350 4.821 -10.483) 14.242 10.252 ( 8.512 4.914 1.579) 9.955 11.010 ( -9.350 -5.398 4.166) 11.572 11.939 ( 5.540 3.199 -1.102) 6.491 12.293 ( -1.218 -0.703 -4.304) 4.528 12.638 ( -2.403 -1.387 4.452) 5.246 12.691 ( 0.045 0.026 7.828) 7.828 14.542 ( 3.467 2.002 12.730) 13.345 15.755 ( -11.012 -6.358 -10.539) 16.515 ======================= Grid point 279 (39/213) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.206 ( -6.259 -3.614 -0.090) 7.228 3.390 ( -2.041 -1.178 -4.933) 5.467 4.741 ( -3.953 -2.282 1.157) 4.709 5.701 ( 3.014 1.740 0.677) 3.545 7.707 ( 4.493 2.594 4.688) 6.992 8.495 ( 4.362 2.519 -9.768) 10.991 9.775 ( 10.495 6.059 -12.346) 17.300 10.335 ( -1.542 -0.890 0.598) 1.878 10.727 ( -9.901 -5.716 3.323) 11.906 12.117 ( 2.837 1.638 2.474) 4.105 12.309 ( 2.699 1.558 -4.472) 5.451 12.584 ( -2.189 -1.264 4.950) 5.558 12.597 ( -2.963 -1.710 8.468) 9.132 14.511 ( -8.185 -4.726 3.260) 9.998 15.680 ( 5.897 3.405 -4.844) 8.356 ======================= Grid point 281 (40/213) ======================= q-point: (-0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.098 ( -3.042 -1.757 -6.163) 7.094 3.302 ( -5.613 -3.241 -6.363) 9.083 4.619 ( -6.610 -3.816 -3.197) 8.275 5.705 ( -2.654 -1.533 3.440) 4.608 7.714 ( -4.080 -2.356 7.379) 8.755 8.449 ( -8.032 -4.637 -3.749) 10.003 9.846 ( -4.015 -2.318 0.595) 4.674 10.188 ( -10.771 -6.219 -0.957) 12.475 10.709 ( 5.738 3.313 -7.059) 9.681 11.941 ( -11.899 -6.870 1.035) 13.778 12.407 ( 5.393 3.113 -3.248) 7.023 12.541 ( -1.406 -0.812 4.110) 4.419 12.688 ( 6.354 3.668 6.592) 9.863 14.226 ( -13.505 -7.797 -1.697) 15.686 15.955 ( 15.372 8.875 -0.753) 17.766 ======================= Grid point 282 (41/213) ======================= q-point: (-0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.051 ( -1.656 -0.956 -11.757) 11.911 3.129 ( -9.367 -5.408 -7.075) 12.925 4.445 ( -8.126 -4.691 -7.818) 12.213 5.580 ( -8.099 -4.676 6.295) 11.273 7.496 ( -15.150 -8.747 6.885) 18.800 8.148 ( -17.500 -10.104 6.130) 21.117 9.729 ( -4.519 -2.609 8.333) 9.832 9.865 ( -16.569 -9.566 -2.436) 19.287 10.720 ( -6.597 -3.809 -6.396) 9.947 11.790 ( -2.047 -1.182 -9.656) 9.941 12.513 ( 0.725 0.418 4.778) 4.851 12.548 ( 4.695 2.711 -3.952) 6.709 12.768 ( 1.673 0.966 3.022) 3.587 13.999 ( -5.026 -2.902 1.726) 6.055 16.317 ( 15.169 8.758 -0.489) 17.523 ======================= Grid point 283 (42/213) ======================= q-point: (-0.31 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( -13.393 -7.732 -6.720) 16.862 2.976 ( -6.106 -3.525 -13.949) 15.630 4.265 ( -6.980 -4.030 -11.738) 14.238 5.340 ( -12.351 -7.131 8.768) 16.742 7.018 ( -25.951 -14.983 8.757) 31.219 7.657 ( -24.345 -14.056 9.961) 29.824 9.448 ( -19.031 -10.988 -3.736) 22.291 9.646 ( -3.157 -1.823 11.956) 12.499 10.533 ( -6.742 -3.893 -3.499) 8.535 11.628 ( -13.906 -8.028 -8.772) 18.297 12.525 ( 0.923 0.533 2.469) 2.689 12.664 ( 4.602 2.657 -1.937) 5.656 12.898 ( 10.378 5.992 -13.391) 17.970 13.973 ( 1.703 0.983 12.886) 13.035 16.635 ( 12.111 6.992 -2.076) 14.137 ======================= Grid point 284 (43/213) ======================= q-point: (-0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( -17.656 -10.194 -4.496) 20.877 2.726 ( -15.884 -9.171 -11.714) 21.763 4.118 ( -6.823 -3.939 -11.077) 13.593 5.028 ( -14.262 -8.234 10.066) 19.301 6.309 ( -34.801 -20.092 13.238) 42.309 7.101 ( -21.582 -12.460 4.108) 25.257 9.008 ( -18.669 -10.779 -4.815) 22.089 9.543 ( -7.006 -4.045 15.437) 17.428 10.449 ( -0.886 -0.512 -0.605) 1.188 11.255 ( -14.976 -8.646 -5.609) 18.180 12.555 ( 1.585 0.915 0.609) 1.928 12.755 ( 3.308 1.910 -0.320) 3.833 13.147 ( 8.537 4.929 -27.749) 29.448 14.056 ( 5.702 3.292 25.576) 26.410 16.870 ( 8.197 4.733 -5.176) 10.788 ======================= Grid point 285 (44/213) ======================= q-point: (-0.19 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -21.543 -12.438 0.849) 24.890 2.255 ( -24.193 -13.968 -5.704) 28.512 3.843 ( -20.015 -11.556 2.567) 23.253 4.703 ( -13.475 -7.780 9.345) 18.150 5.498 ( -32.723 -18.893 5.034) 38.119 6.737 ( -8.721 -5.035 2.404) 10.353 8.605 ( -15.879 -9.168 -5.430) 19.123 9.271 ( -16.693 -9.638 16.157) 25.152 10.465 ( 1.723 0.995 2.466) 3.169 11.058 ( -0.832 -0.480 -1.187) 1.527 12.593 ( 1.580 0.912 -0.941) 2.053 12.818 ( 2.209 1.276 1.155) 2.800 13.226 ( -1.694 -0.978 -26.026) 26.099 14.242 ( 9.946 5.742 26.760) 29.120 17.008 ( 3.560 2.056 -10.420) 11.201 ======================= Grid point 286 (45/213) ======================= q-point: (-0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -23.087 -13.329 11.152) 28.897 1.648 ( -27.178 -15.691 6.919) 32.136 3.124 ( -40.845 -23.582 26.582) 54.138 4.419 ( -10.854 -6.267 6.428) 14.085 4.865 ( -23.099 -13.336 -14.802) 30.505 6.756 ( 11.630 6.715 10.670) 17.152 8.290 ( -11.130 -6.426 -5.317) 13.908 8.830 ( -19.621 -11.328 13.929) 26.595 10.514 ( 2.369 1.368 5.546) 6.184 11.206 ( 13.081 7.553 8.115) 17.147 12.625 ( 1.155 0.667 -2.057) 2.452 12.859 ( 1.314 0.759 2.314) 2.767 13.107 ( -7.493 -4.326 -14.639) 17.004 14.472 ( 9.020 5.208 19.987) 22.538 17.015 ( -3.869 -2.234 -19.843) 20.340 ======================= Grid point 287 (46/213) ======================= q-point: (-0.06 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -16.557 -9.559 29.446) 35.108 1.095 ( -17.285 -9.980 32.756) 38.358 2.094 ( -44.948 -25.951 46.475) 69.669 4.206 ( -7.610 -4.394 2.066) 9.027 4.355 ( -21.283 -12.288 -20.488) 31.995 7.336 ( 38.825 22.415 13.644) 46.861 8.101 ( -5.088 -2.937 -4.456) 7.374 8.438 ( -13.103 -7.565 8.831) 17.519 10.574 ( 2.912 1.681 9.895) 10.451 11.712 ( 35.017 20.217 26.354) 48.264 12.646 ( 0.688 0.397 -2.708) 2.822 12.879 ( 0.467 0.270 3.014) 3.062 12.932 ( -6.549 -3.781 -4.294) 8.697 14.621 ( 2.812 1.624 11.965) 12.398 16.731 ( -24.792 -14.314 -33.450) 44.028 ======================= Grid point 289 (47/213) ======================= q-point: ( 0.06 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 23.676 14.614 26.718) 38.574 1.613 ( 29.889 29.983 3.286) 42.463 2.749 ( 14.897 47.463 33.161) 59.786 4.174 ( -7.228 12.801 -4.182) 15.284 4.837 ( 18.912 19.401 -10.172) 28.939 6.835 ( -12.247 -19.265 10.862) 25.281 8.275 ( 9.903 8.849 -3.213) 13.664 8.673 ( 7.210 19.009 12.161) 23.690 10.540 ( -0.182 -2.271 7.119) 7.475 11.322 ( -7.433 -17.257 12.464) 22.547 12.652 ( 1.213 -1.057 -2.052) 2.608 12.848 ( -2.236 -0.471 2.223) 3.188 13.059 ( 4.110 7.050 -11.424) 14.039 14.546 ( -2.122 -7.328 19.013) 20.486 16.947 ( 1.093 7.455 -24.600) 25.729 ======================= Grid point 290 (48/213) ======================= q-point: ( 0.12 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 26.565 9.107 20.863) 34.985 2.465 ( 31.242 28.048 -3.433) 42.126 3.467 ( 20.072 31.753 14.811) 40.379 4.261 ( 1.358 15.625 -4.638) 16.355 5.363 ( 19.609 20.684 1.832) 28.560 6.578 ( -5.506 -3.162 -2.844) 6.957 8.592 ( 13.579 13.070 -1.790) 18.932 9.027 ( 11.336 16.101 12.617) 23.387 10.532 ( 1.303 -1.041 5.570) 5.814 11.133 ( -0.968 -4.776 4.059) 6.342 12.655 ( -0.264 -0.652 -0.697) 0.990 12.802 ( -2.373 -0.357 0.880) 2.556 13.150 ( -0.219 1.483 -21.485) 21.537 14.437 ( -1.227 -6.701 26.884) 27.734 16.939 ( -4.292 -1.666 -16.662) 17.286 ======================= Grid point 291 (49/213) ======================= q-point: ( 0.19 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 23.010 4.710 16.217) 28.542 3.157 ( 18.742 19.505 0.438) 27.053 4.045 ( 20.993 14.055 -3.645) 25.525 4.539 ( 8.306 21.815 -0.837) 23.358 5.934 ( 18.918 24.059 8.417) 31.742 6.576 ( 5.392 5.371 -12.175) 14.358 8.992 ( 15.007 16.783 -0.657) 22.524 9.314 ( 6.827 7.328 10.387) 14.429 10.570 ( 3.683 0.468 5.611) 6.729 11.232 ( 11.695 6.993 0.870) 13.654 12.619 ( -3.601 0.096 0.413) 3.626 12.765 ( -1.507 -1.007 -0.582) 1.904 13.051 ( -8.664 -5.124 -25.582) 27.491 14.391 ( 2.197 -4.375 30.360) 30.752 16.788 ( -8.073 -6.383 -13.084) 16.647 ======================= Grid point 292 (50/213) ======================= q-point: ( 0.25 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( 16.642 2.967 11.460) 20.423 3.478 ( 6.266 3.577 2.693) 7.701 4.481 ( 15.826 6.681 -3.776) 17.588 4.941 ( 9.613 25.902 -0.805) 27.640 6.420 ( 12.611 19.983 -1.891) 23.705 6.935 ( 23.277 13.904 -8.996) 28.567 9.408 ( 1.319 2.174 4.930) 5.547 9.435 ( 14.237 17.561 0.067) 22.607 10.680 ( 7.381 2.907 6.044) 9.973 11.639 ( 21.204 12.852 2.277) 24.899 12.540 ( -6.150 0.602 -1.237) 6.302 12.659 ( -7.639 -10.995 -9.679) 16.521 12.842 ( -7.964 1.420 -11.324) 13.916 14.402 ( 3.221 -4.165 27.554) 28.053 16.540 ( -11.080 -9.810 -11.796) 18.925 ======================= Grid point 293 (51/213) ======================= q-point: ( 0.31 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.243 ( 9.971 3.253 7.099) 12.665 3.501 ( -0.157 -7.080 2.358) 7.464 4.705 ( 6.659 0.846 3.977) 7.802 5.349 ( 5.472 27.443 -2.554) 28.100 6.865 ( 18.151 16.720 -10.948) 26.998 7.511 ( 24.588 13.446 -5.863) 28.631 9.409 ( -0.064 0.284 -1.784) 1.808 9.864 ( 12.758 18.506 1.090) 22.504 10.881 ( 10.475 4.969 6.112) 13.106 12.060 ( 6.136 2.615 2.564) 7.146 12.323 ( -2.583 -10.746 -10.084) 14.961 12.512 ( -2.791 5.544 -1.492) 6.384 12.783 ( -4.988 4.973 -1.244) 7.153 14.412 ( 3.348 -4.478 22.635) 23.315 16.217 ( -13.148 -12.306 -11.481) 21.357 ======================= Grid point 294 (52/213) ======================= q-point: ( 0.38 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.368 ( -1.272 -12.137 6.089) 13.638 3.403 ( 1.766 5.324 -0.848) 5.673 4.766 ( 2.161 -2.669 6.082) 6.984 5.655 ( -0.247 24.404 -2.810) 24.566 7.329 ( 16.649 11.927 -6.888) 21.608 8.018 ( 20.630 9.096 -9.014) 24.281 9.452 ( 4.292 2.660 -7.389) 8.949 10.221 ( 7.714 15.966 1.566) 17.801 11.052 ( 1.319 -0.115 4.803) 4.982 11.871 ( -3.220 -9.599 -4.180) 10.954 12.338 ( -0.584 1.512 -0.956) 1.882 12.647 ( 5.064 5.640 4.895) 9.023 12.743 ( -5.641 4.855 1.661) 7.626 14.456 ( 6.194 -2.284 16.141) 17.439 15.860 ( -12.294 -12.971 -11.088) 21.032 ======================= Grid point 295 (53/213) ======================= q-point: ( 0.44 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( -3.074 -11.421 0.811) 11.855 3.464 ( -1.933 5.277 -0.418) 5.636 4.744 ( -0.414 -4.384 4.211) 6.093 5.828 ( -4.996 19.364 -1.919) 20.090 7.632 ( 8.158 5.227 1.086) 9.749 8.378 ( 12.381 3.389 -10.912) 16.848 9.630 ( 11.135 4.956 -11.497) 16.755 10.426 ( -0.838 12.320 1.081) 12.396 10.853 ( -13.223 -9.524 3.767) 16.726 11.921 ( 11.087 -4.949 -0.569) 12.154 12.385 ( 1.970 8.800 -0.409) 9.027 12.643 ( -8.920 -2.134 6.129) 11.031 12.687 ( -3.936 4.360 5.194) 7.841 14.529 ( 1.562 -3.502 7.771) 8.666 15.611 ( -0.878 -7.771 -8.040) 11.216 ======================= Grid point 296 (54/213) ======================= q-point: (-0.50 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( -1.071 -9.587 -3.447) 10.244 3.443 ( -6.385 5.196 -2.291) 8.544 4.667 ( -3.304 -4.529 0.358) 5.617 5.870 ( -9.365 13.771 0.037) 16.654 7.726 ( 0.321 -0.662 5.360) 5.410 8.480 ( -0.491 -3.930 -7.141) 8.166 9.822 ( 4.406 -1.698 -6.193) 7.788 10.408 ( -13.897 6.787 0.064) 15.466 10.656 ( 2.209 0.146 -1.787) 2.845 11.940 ( -0.519 -13.267 0.785) 13.300 12.458 ( -6.723 0.629 2.693) 7.269 12.585 ( 4.379 10.629 2.889) 11.853 12.665 ( -1.482 5.917 4.915) 7.834 14.356 ( -11.480 -10.313 -0.320) 15.435 15.730 ( 15.932 1.209 -2.216) 16.131 ======================= Grid point 297 (55/213) ======================= q-point: (-0.44 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 0.211 -8.776 -7.566) 11.589 3.357 ( -9.535 6.034 -4.470) 12.137 4.539 ( -6.731 -3.592 -4.614) 8.916 5.779 ( -13.567 7.960 2.885) 15.993 7.623 ( -8.609 -6.610 5.954) 12.380 8.296 ( -11.659 -10.673 1.020) 15.839 9.760 ( -3.452 -5.513 4.910) 8.150 10.147 ( -19.835 1.599 -1.279) 19.940 10.769 ( 0.271 2.135 -7.687) 7.983 11.770 ( -0.313 -7.620 -4.802) 9.012 12.434 ( 3.105 -2.519 0.925) 4.103 12.599 ( -5.317 5.499 2.466) 8.037 12.824 ( 1.696 10.675 4.553) 11.729 14.058 ( -8.445 -8.570 -0.905) 12.066 16.077 ( 19.369 3.276 -0.604) 19.653 ======================= Grid point 298 (56/213) ======================= q-point: (-0.38 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.845 ( -3.804 -10.117 -7.119) 12.943 3.250 ( -11.249 8.615 -8.774) 16.666 4.369 ( -8.894 -2.622 -9.764) 13.465 5.564 ( -16.965 2.246 6.306) 18.238 7.286 ( -19.611 -11.348 5.560) 23.330 7.886 ( -19.770 -16.147 8.867) 27.023 9.651 ( -4.316 -4.982 8.021) 10.382 9.779 ( -21.846 0.347 -1.467) 21.898 10.640 ( -9.555 -3.434 -4.042) 10.929 11.747 ( -4.612 -2.679 -10.523) 11.798 12.498 ( 9.929 -5.132 -3.025) 11.579 12.569 ( -3.028 4.777 3.296) 6.546 12.912 ( -1.068 9.794 -3.333) 10.401 13.949 ( 1.020 -1.613 7.406) 7.648 16.427 ( 17.227 2.383 -1.503) 17.456 ======================= Grid point 299 (57/213) ======================= q-point: (-0.31 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( -11.100 -10.137 -2.503) 15.239 3.101 ( -18.319 9.627 -12.233) 24.040 4.196 ( -7.575 -2.880 -12.650) 15.023 5.250 ( -18.528 -2.871 9.468) 21.004 6.728 ( -30.959 -12.612 9.229) 34.680 7.326 ( -22.297 -18.552 6.711) 29.772 9.317 ( -23.738 -2.527 -3.435) 24.118 9.597 ( -4.031 -3.186 12.286) 13.318 10.491 ( -4.596 -0.365 -1.559) 4.867 11.469 ( -17.984 -6.926 -6.143) 20.227 12.567 ( -0.187 2.948 0.394) 2.980 12.678 ( 8.481 0.748 -3.034) 9.038 13.038 ( 6.986 5.071 -18.686) 20.584 14.010 ( 4.072 3.374 20.239) 20.919 16.710 ( 13.462 0.826 -3.858) 14.028 ======================= Grid point 300 (58/213) ======================= q-point: (-0.25 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( -17.613 -6.991 3.872) 19.342 2.767 ( -30.675 8.467 -11.557) 33.856 4.018 ( -10.565 -5.631 -7.498) 14.126 4.876 ( -17.963 -8.259 10.913) 22.582 5.987 ( -38.556 -10.666 9.684) 41.160 6.843 ( -13.489 -12.676 0.775) 18.527 8.889 ( -22.612 -1.502 -4.536) 23.111 9.435 ( -10.760 -6.312 15.371) 19.795 10.463 ( -0.155 1.732 1.439) 2.257 11.139 ( -11.002 -2.767 -3.477) 11.865 12.597 ( 0.213 2.833 -0.406) 2.870 12.784 ( 3.301 0.988 0.076) 3.446 13.186 ( 5.441 -0.932 -28.332) 28.865 14.153 ( 6.935 6.201 28.318) 29.807 16.905 ( 8.983 -0.827 -7.765) 11.903 ======================= Grid point 301 (59/213) ======================= q-point: (-0.19 0.06 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -23.005 0.746 13.584) 26.726 2.233 ( -39.170 7.660 -6.854) 40.496 3.594 ( -31.299 -11.643 12.281) 35.581 4.485 ( -13.213 -13.563 5.537) 19.728 5.299 ( -31.782 -1.492 -1.528) 31.854 6.648 ( 1.465 -3.870 2.364) 4.765 8.524 ( -18.542 0.628 -4.449) 19.079 9.090 ( -19.879 -7.273 14.759) 25.805 10.495 ( 1.361 1.836 4.094) 4.689 11.088 ( 4.845 2.585 2.329) 5.964 12.628 ( 0.375 2.138 -1.411) 2.588 12.830 ( 1.933 -0.417 1.615) 2.554 13.182 ( -3.380 -2.421 -22.071) 22.459 14.359 ( 9.262 5.285 25.255) 27.415 16.998 ( 3.258 -2.472 -14.135) 14.715 ======================= Grid point 306 (60/213) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 17.783 11.318 14.361) 25.507 2.980 ( 25.570 21.963 -8.783) 34.833 3.939 ( 8.084 15.293 -4.555) 17.888 4.685 ( 3.135 25.054 8.754) 26.724 5.890 ( 18.174 31.924 5.847) 37.197 6.632 ( -3.352 9.017 -4.723) 10.716 8.917 ( 14.674 18.953 -3.006) 24.157 9.325 ( 3.010 12.535 13.399) 18.593 10.511 ( 2.796 -0.831 3.769) 4.766 11.139 ( 6.629 6.399 -0.765) 9.245 12.643 ( 0.857 -0.567 -0.769) 1.283 12.786 ( -2.109 -1.863 0.361) 2.837 13.135 ( -5.886 -3.019 -26.682) 27.490 14.284 ( 2.609 -8.213 29.420) 30.656 16.859 ( -7.442 -6.378 -10.922) 14.675 ======================= Grid point 307 (61/213) ======================= q-point: ( 0.19 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 18.049 5.376 13.923) 23.421 3.421 ( 7.855 6.720 -4.815) 11.404 4.275 ( 15.949 9.820 -10.294) 21.372 5.064 ( 9.023 29.148 7.440) 31.407 6.505 ( 11.083 31.828 6.069) 34.245 6.749 ( 9.196 11.667 -9.867) 17.834 9.376 ( 12.974 16.571 -0.549) 21.053 9.438 ( 1.903 9.701 7.364) 12.327 10.586 ( 5.863 1.527 4.163) 7.351 11.445 ( 15.833 13.829 0.010) 21.022 12.624 ( -3.701 -3.268 -4.801) 6.886 12.686 ( -5.159 -4.941 -2.342) 7.517 12.978 ( -6.904 -0.343 -17.326) 18.654 14.272 ( 4.455 -7.536 27.594) 28.950 16.620 ( -10.222 -10.532 -9.759) 17.626 ======================= Grid point 308 (62/213) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( 15.227 0.519 13.327) 20.242 3.479 ( -1.301 -1.125 -4.557) 4.871 4.579 ( 9.982 2.934 -1.188) 10.472 5.554 ( 9.085 33.851 1.716) 35.091 6.839 ( 5.489 20.622 -7.868) 22.744 7.240 ( 22.688 16.278 -3.403) 28.130 9.426 ( -1.246 1.033 1.671) 2.327 9.866 ( 12.505 23.664 -0.074) 26.765 10.751 ( 9.621 4.463 4.817) 11.648 11.894 ( 18.250 11.927 3.188) 22.034 12.319 ( -12.632 -18.983 -13.100) 26.297 12.643 ( -3.670 6.698 0.609) 7.662 12.924 ( -4.217 6.185 -6.074) 9.640 14.271 ( 4.855 -8.744 23.363) 25.414 16.300 ( -12.209 -14.136 -9.680) 21.038 ======================= Grid point 309 (63/213) ======================= q-point: ( 0.31 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( 6.996 -10.071 10.888) 16.399 3.455 ( -0.710 5.393 -2.952) 6.189 4.690 ( 3.567 -2.338 5.286) 6.792 5.977 ( -0.472 33.575 -1.508) 33.612 7.197 ( 13.558 15.950 -9.460) 22.972 7.747 ( 20.445 9.910 -5.951) 23.487 9.431 ( 0.862 1.948 -3.889) 4.434 10.277 ( 8.302 21.431 0.862) 22.999 10.980 ( 8.976 5.084 4.749) 11.357 11.874 ( -12.043 -16.941 -6.439) 21.760 12.259 ( 10.963 1.602 2.811) 11.430 12.696 ( -0.548 11.604 1.246) 11.684 12.914 ( -5.868 7.904 -2.072) 10.060 14.286 ( 7.401 -7.660 17.943) 20.866 15.926 ( -12.706 -16.725 -9.890) 23.216 ======================= Grid point 310 (64/213) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( -0.487 -13.024 4.879) 13.916 3.545 ( 0.328 8.664 1.568) 8.811 4.687 ( 1.069 -5.048 6.409) 8.228 6.207 ( -8.694 29.232 -3.253) 30.671 7.547 ( 9.900 9.903 -3.430) 14.417 8.148 ( 17.530 3.880 -10.108) 20.604 9.519 ( 6.370 3.819 -7.889) 10.834 10.557 ( 2.481 14.640 1.313) 14.907 10.996 ( -10.577 -3.513 2.672) 11.461 11.695 ( 7.501 -6.750 -1.424) 10.191 12.377 ( 3.981 0.281 4.547) 6.050 12.784 ( -3.869 8.170 3.242) 9.603 12.863 ( -8.360 8.300 1.264) 11.848 14.389 ( 9.746 -4.331 10.839) 15.206 15.564 ( -7.726 -16.403 -9.235) 20.348 ======================= Grid point 311 (65/213) ======================= q-point: ( 0.44 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( -0.786 -10.229 1.619) 10.387 3.597 ( -4.083 7.729 1.771) 8.919 4.642 ( 0.066 -5.459 4.403) 7.014 6.274 ( -14.053 23.926 -3.644) 27.986 7.712 ( 2.036 2.930 1.433) 3.845 8.385 ( 7.627 -2.658 -9.136) 12.194 9.697 ( 8.309 1.364 -8.298) 11.822 10.622 ( -0.754 -5.138 1.101) 5.309 10.767 ( -14.424 13.503 1.009) 19.784 11.782 ( 5.028 -8.264 -0.007) 9.673 12.431 ( 3.552 -5.793 8.050) 10.535 12.743 ( -5.821 13.429 1.932) 14.763 12.838 ( -7.265 10.454 2.347) 12.945 14.397 ( -4.142 -9.700 2.400) 10.817 15.451 ( 11.330 -8.080 -4.687) 14.684 ======================= Grid point 313 (66/213) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( 0.231 -6.706 -1.684) 6.918 3.562 ( -7.586 6.039 0.785) 9.728 4.581 ( -2.003 -3.628 0.444) 4.167 6.200 ( -18.860 18.240 -2.518) 26.358 7.685 ( -5.021 -3.204 2.763) 6.566 8.339 ( -5.291 -10.138 -3.134) 11.858 9.734 ( -0.538 -5.988 -0.037) 6.012 10.508 ( -12.972 2.896 -0.672) 13.308 10.791 ( 0.365 12.027 -5.185) 13.103 11.672 ( -1.341 -12.346 -0.975) 12.457 12.386 ( -0.248 -5.266 4.750) 7.096 12.792 ( -7.710 7.900 2.558) 11.331 12.916 ( 2.306 17.654 3.842) 18.214 14.116 ( -10.549 -13.228 -1.550) 16.990 15.721 ( 21.954 -2.048 -1.527) 22.102 ======================= Grid point 314 (67/213) ======================= q-point: (-0.44 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( -1.480 -3.695 -2.724) 4.823 3.477 ( -7.822 5.147 -1.957) 9.566 4.492 ( -6.017 -0.721 -4.829) 7.749 5.984 ( -23.274 11.515 0.429) 25.970 7.471 ( -13.233 -7.850 2.034) 15.520 8.026 ( -15.045 -15.904 4.477) 22.345 9.644 ( -1.942 -5.793 5.019) 7.907 10.223 ( -23.525 5.048 -1.144) 24.087 10.789 ( -9.624 0.345 -3.718) 10.323 11.691 ( 9.609 0.126 -9.698) 13.653 12.326 ( 1.265 -7.451 2.035) 7.827 12.725 ( -7.760 6.652 2.464) 10.514 13.064 ( -3.617 11.303 1.181) 11.926 13.904 ( -0.347 -5.991 3.895) 7.154 16.092 ( 21.720 -1.380 -1.886) 21.846 ======================= Grid point 315 (68/213) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( -7.891 -1.239 1.263) 8.087 3.408 ( -7.298 6.316 -6.740) 11.772 4.354 ( -10.430 1.522 -10.391) 14.801 5.632 ( -25.646 3.474 5.375) 26.433 7.091 ( -21.514 -6.986 1.829) 22.693 7.515 ( -22.307 -20.198 7.358) 30.979 9.553 ( -3.310 -4.518 6.816) 8.822 9.826 ( -25.810 3.190 -1.100) 26.029 10.605 ( -8.837 0.194 -1.103) 8.907 11.704 ( -12.295 -0.927 -6.637) 14.003 12.406 ( 15.763 -3.567 -6.678) 17.487 12.676 ( -4.252 4.855 2.062) 6.775 13.056 ( -3.395 3.315 -8.045) 9.340 13.962 ( 5.874 3.533 15.960) 17.369 16.426 ( 18.455 -1.995 -3.743) 18.936 ======================= Grid point 316 (69/213) ======================= q-point: (-0.31 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( -14.354 2.725 7.571) 16.456 3.298 ( -16.235 8.902 -9.544) 20.830 4.170 ( -12.047 1.277 -12.630) 17.501 5.183 ( -25.079 -4.576 10.317) 27.502 6.563 ( -34.758 -3.494 6.166) 35.473 6.950 ( -16.680 -17.669 0.199) 24.299 9.320 ( -24.077 2.107 -2.061) 24.257 9.519 ( -7.210 -4.341 10.275) 13.282 10.515 ( -3.597 2.607 1.340) 4.640 11.385 ( -18.836 -0.845 -2.960) 19.086 12.617 ( 3.785 1.672 -3.841) 5.646 12.702 ( 5.830 0.857 -1.629) 6.113 13.064 ( 4.255 -2.217 -19.688) 20.265 14.118 ( 5.392 7.141 25.610) 27.128 16.685 ( 14.158 -2.730 -6.703) 15.900 ======================= Grid point 324 (70/213) ======================= q-point: ( 0.19 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( 11.716 3.641 9.717) 15.651 3.482 ( 2.179 1.427 -5.479) 6.067 4.436 ( 10.824 6.040 -7.257) 14.363 5.661 ( 15.265 29.359 4.440) 33.387 7.020 ( 4.200 15.319 -6.377) 17.117 7.149 ( 5.623 30.744 5.225) 31.688 9.475 ( -2.116 2.802 4.728) 5.890 9.872 ( 14.806 23.796 -0.948) 28.043 10.648 ( 7.482 5.140 2.161) 9.332 11.739 ( 13.360 13.414 -1.294) 18.976 12.353 ( -12.308 -17.417 -10.340) 23.701 12.724 ( 1.658 4.439 1.151) 4.876 13.039 ( -1.521 5.750 -9.044) 10.824 14.091 ( 3.992 -10.425 21.823) 24.513 16.368 ( -12.277 -14.587 -6.798) 20.242 ======================= Grid point 325 (71/213) ======================= q-point: ( 0.25 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.972 ( 8.089 -5.563 9.967) 13.990 3.518 ( 0.285 5.635 -2.149) 6.037 4.598 ( 4.946 -0.847 1.808) 5.334 6.232 ( 11.999 32.426 -0.814) 34.585 7.215 ( 3.473 16.957 -7.844) 19.003 7.567 ( 12.663 15.800 -1.102) 20.278 9.461 ( -1.719 2.501 -0.375) 3.057 10.330 ( 10.786 21.043 -0.094) 23.647 10.875 ( 10.315 8.580 2.974) 13.743 11.899 ( -9.495 -21.577 -10.280) 25.717 12.098 ( 8.012 7.586 4.740) 12.009 12.820 ( 0.933 10.207 0.989) 10.297 13.088 ( -3.178 10.455 -5.115) 12.065 14.062 ( 6.482 -11.796 18.047) 22.513 15.977 ( -13.651 -18.024 -7.423) 23.798 ======================= Grid point 326 (72/213) ======================= q-point: ( 0.31 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.967 ( 1.976 -10.613 8.554) 13.773 3.625 ( 1.748 10.445 1.619) 10.714 4.614 ( 1.236 -5.178 6.048) 8.058 6.635 ( -2.941 31.004 -2.757) 31.265 7.499 ( 9.425 14.276 -6.892) 18.443 7.899 ( 14.270 5.247 -6.394) 16.494 9.487 ( 1.741 3.693 -4.156) 5.826 10.616 ( 3.532 7.761 0.244) 8.531 11.113 ( 2.236 10.018 2.316) 10.523 11.559 ( -2.832 -11.456 -2.758) 12.118 12.271 ( 6.250 -1.440 5.625) 8.531 12.937 ( -1.196 11.238 1.960) 11.470 13.109 ( -7.809 12.637 -1.922) 14.979 14.125 ( 12.875 -8.048 12.118) 19.427 15.553 ( -12.304 -20.360 -7.923) 25.074 ======================= Grid point 327 (73/213) ======================= q-point: ( 0.38 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 0.124 -9.129 7.408) 11.757 3.740 ( -1.699 10.486 3.268) 11.114 4.567 ( 1.098 -6.840 6.377) 9.415 6.777 ( -12.894 26.848 -4.534) 30.127 7.726 ( 2.561 7.792 -2.278) 8.513 8.174 ( 13.686 -1.205 -9.652) 16.790 9.599 ( 5.717 4.211 -6.038) 9.321 10.568 ( -2.913 -11.945 0.328) 12.299 11.135 ( -9.791 15.957 1.319) 18.768 11.619 ( 8.060 -0.970 1.352) 8.230 12.298 ( 3.393 -7.838 7.453) 11.336 12.970 ( -5.992 9.802 3.023) 11.880 13.107 ( -8.304 16.030 0.549) 18.062 14.280 ( 8.561 -6.678 5.110) 12.000 15.217 ( -0.327 -17.838 -6.727) 19.068 ======================= Grid point 328 (74/213) ======================= q-point: (-0.56 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 0.940 -5.351 5.459) 7.702 3.754 ( -7.064 7.343 3.598) 10.806 4.535 ( 2.166 -4.900 4.426) 6.950 6.746 ( -19.032 22.483 -5.454) 29.957 7.751 ( -4.120 0.833 -1.138) 4.355 8.274 ( 2.123 -8.404 -5.837) 10.450 9.683 ( 0.651 -2.381 -3.202) 4.043 10.498 ( 7.080 -4.383 -2.055) 8.577 11.106 ( -12.792 16.667 0.275) 21.012 11.612 ( -4.070 -8.030 1.351) 9.104 12.288 ( 4.576 -7.270 6.919) 11.030 12.980 ( -4.821 9.260 3.185) 10.915 13.146 ( -6.314 19.371 2.517) 20.529 14.148 ( -9.017 -14.822 -1.130) 17.386 15.294 ( 21.195 -7.478 -2.918) 22.664 ======================= Grid point 329 (75/213) ======================= q-point: (-0.50 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 1.602 -0.771 3.490) 3.917 3.659 ( -9.065 3.178 2.481) 9.921 4.534 ( 0.460 -0.818 1.358) 1.651 6.561 ( -25.354 16.731 -4.775) 30.749 7.608 ( -10.155 -4.281 -1.610) 11.138 8.088 ( -9.374 -14.034 0.138) 16.877 9.615 ( -1.818 -5.446 0.989) 5.826 10.559 ( -5.977 2.497 -2.166) 6.830 11.025 ( -13.809 8.941 -1.684) 16.537 11.501 ( 6.572 -3.407 -3.534) 8.203 12.269 ( -0.290 -5.857 4.799) 7.578 12.940 ( -8.493 6.176 1.871) 10.666 13.263 ( -4.542 15.438 3.390) 16.445 13.853 ( -4.285 -11.600 1.338) 12.439 15.658 ( 24.988 -3.859 -2.795) 25.439 ======================= Grid point 330 (76/213) ======================= q-point: (-0.44 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( -1.641 3.965 4.647) 6.325 3.539 ( -6.066 0.832 -1.113) 6.223 4.516 ( -4.259 3.018 -2.541) 5.805 6.194 ( -31.224 8.002 -1.319) 32.260 7.334 ( -14.674 -5.692 -3.085) 16.039 7.699 ( -18.771 -14.745 3.899) 24.186 9.537 ( -1.319 -4.731 2.810) 5.658 10.311 ( -23.526 3.056 -0.754) 23.736 10.808 ( -13.690 1.990 0.097) 13.834 11.768 ( 12.860 6.896 -10.437) 17.941 12.170 ( -0.217 -7.265 2.630) 7.730 12.832 ( -8.617 3.038 1.496) 9.259 13.190 ( -9.606 -0.258 -4.636) 10.669 13.879 ( 7.920 4.803 13.734) 16.566 16.040 ( 22.702 -3.275 -4.410) 23.357 ======================= Grid point 341 (77/213) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.846 ( 1.758 -5.997 7.960) 10.121 3.678 ( 4.131 9.485 2.247) 10.586 4.551 ( 0.550 -3.668 3.760) 5.282 6.797 ( 17.670 22.960 -4.575) 29.331 7.524 ( 3.799 13.835 -6.032) 15.563 7.854 ( -0.046 12.791 -0.821) 12.817 9.526 ( -1.543 4.037 -0.969) 4.429 10.604 ( 3.955 3.464 -1.295) 5.415 11.118 ( 10.773 15.230 1.335) 18.703 11.519 ( -4.741 -13.120 -4.361) 14.616 12.196 ( 1.014 1.886 5.349) 5.762 13.008 ( 4.507 7.701 1.670) 9.078 13.355 ( -0.904 15.923 -4.232) 16.501 13.828 ( 7.463 -10.362 11.871) 17.435 15.587 ( -15.321 -20.801 -5.338) 26.380 ======================= Grid point 342 (78/213) ======================= q-point: ( 0.31 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( 0.172 -6.431 10.475) 12.293 3.850 ( 2.461 11.678 3.889) 12.552 4.486 ( -0.702 -7.594 6.212) 9.836 7.174 ( -0.888 22.099 -4.580) 22.587 7.759 ( 6.418 10.930 -6.334) 14.170 7.964 ( 5.886 1.680 -5.758) 8.404 9.585 ( 2.486 6.468 -2.976) 7.541 10.496 ( -5.601 -16.206 -2.153) 17.281 11.382 ( -0.236 13.532 1.277) 13.594 11.503 ( 7.364 5.567 2.642) 9.602 12.178 ( 0.288 -7.942 6.567) 10.309 13.117 ( -0.509 7.009 3.487) 7.845 13.440 ( -8.983 19.602 -1.832) 21.640 13.980 ( 17.556 -6.225 5.948) 19.553 15.123 ( -11.758 -22.195 -5.972) 25.817 ======================= Grid point 343 (79/213) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( 0.899 -3.980 10.924) 11.662 3.949 ( -5.071 9.849 4.697) 12.032 4.420 ( 3.431 -7.518 6.043) 10.238 7.252 ( -13.058 19.915 -5.604) 24.464 7.843 ( -3.758 3.572 -4.100) 6.610 8.105 ( 8.594 -5.532 -7.467) 12.658 9.694 ( -0.536 5.362 -3.257) 6.296 10.288 ( 5.242 -13.555 -1.565) 14.617 11.438 ( -7.643 12.261 1.541) 14.530 11.644 ( -1.680 3.067 3.531) 4.969 12.106 ( 5.234 -10.077 6.930) 13.303 13.145 ( -3.900 6.891 4.509) 9.112 13.481 ( -8.729 20.518 0.617) 22.307 14.109 ( -0.077 -10.813 0.083) 10.813 14.883 ( 11.411 -14.343 -4.568) 18.889 ======================= Grid point 345 (80/213) ======================= q-point: (-0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( 3.001 -0.149 9.407) 9.875 3.863 ( -10.832 2.773 4.366) 12.004 4.465 ( 5.819 -1.511 4.979) 7.806 7.132 ( -20.788 14.202 -6.187) 25.925 7.747 ( -8.877 -0.686 -5.382) 10.404 8.069 ( -2.745 -10.688 -2.884) 11.405 9.626 ( -5.227 -2.779 -1.326) 6.066 10.458 ( 15.984 0.205 -3.632) 16.393 11.370 ( -12.132 8.208 0.720) 14.666 11.494 ( -10.020 -3.045 2.580) 10.785 12.170 ( 6.735 -3.587 6.136) 9.791 13.116 ( -5.935 3.860 3.255) 7.792 13.550 ( -8.379 19.272 2.896) 21.213 13.826 ( -8.486 -15.964 -0.716) 18.094 15.166 ( 26.140 -4.793 -3.809) 26.847 ======================= Grid point 359 (81/213) ======================= q-point: ( 0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.712 ( -0.686 -1.812 12.733) 12.879 4.075 ( 5.440 9.996 5.274) 12.543 4.319 ( -4.465 -8.429 5.965) 11.250 7.497 ( 5.989 9.369 -5.230) 12.288 7.894 ( 5.450 3.029 -7.386) 9.666 7.984 ( -5.002 -0.240 -5.387) 7.355 9.765 ( 5.453 11.247 -2.023) 12.662 10.130 ( -8.858 -17.204 -2.401) 19.499 11.572 ( 3.633 5.664 1.884) 6.988 11.698 ( 5.673 10.527 4.692) 12.846 11.976 ( -5.922 -10.836 6.230) 13.831 13.218 ( 1.630 2.827 5.426) 6.332 13.822 ( -5.231 12.328 -0.333) 13.396 13.892 ( 14.056 0.943 -0.078) 14.087 14.710 ( -10.543 -16.228 -4.746) 19.925 ======================= Grid point 542 (82/213) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 0.000 0.000 37.979) 37.979 1.740 ( 0.000 0.000 37.979) 37.979 2.719 ( 0.000 0.000 65.657) 65.657 3.990 ( 0.000 0.000 -5.432) 5.432 3.990 ( 0.000 0.000 -5.432) 5.432 7.575 ( -0.000 0.000 -41.139) 41.139 7.976 ( 0.000 0.000 -4.736) 4.736 7.976 ( 0.000 0.000 -4.736) 4.736 10.856 ( 0.000 -0.000 11.141) 11.141 12.602 ( 0.000 0.000 -2.537) 2.537 12.602 ( 0.000 -0.000 -2.537) 2.537 12.943 ( 0.000 -0.000 2.951) 2.951 12.943 ( 0.000 -0.000 2.951) 2.951 14.566 ( -0.000 0.000 1.074) 1.074 16.153 ( -0.000 0.000 6.040) 6.040 ======================= Grid point 543 (83/213) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 6.797 3.924 33.246) 34.160 2.029 ( 16.146 9.322 34.038) 38.809 2.980 ( 18.903 10.913 52.051) 56.442 3.879 ( -2.018 -1.165 -6.838) 7.224 4.384 ( 24.494 14.141 -3.596) 28.511 7.110 ( -25.972 -14.995 -24.222) 38.550 8.095 ( 8.080 4.665 -4.550) 10.380 8.346 ( 21.853 12.617 -8.657) 26.678 10.810 ( -3.534 -2.040 11.239) 11.957 12.133 ( -31.260 -18.048 14.552) 38.919 12.614 ( 0.660 0.381 -2.494) 2.608 12.854 ( -1.876 -1.083 -4.794) 5.261 12.915 ( -1.945 -1.123 2.871) 3.645 14.836 ( 12.181 7.033 7.342) 15.866 16.291 ( 9.573 5.527 -9.697) 14.704 ======================= Grid point 544 (84/213) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 26.043 15.036 14.843) 33.536 2.431 ( 17.497 10.102 24.375) 31.660 3.468 ( 21.473 12.397 30.182) 39.061 3.912 ( 5.278 3.047 -5.312) 8.085 5.025 ( 29.840 17.228 1.429) 34.486 6.585 ( -17.906 -10.338 -14.609) 25.317 8.342 ( 13.114 7.571 -4.248) 15.727 8.878 ( 23.699 13.682 0.942) 27.381 10.724 ( -3.209 -1.853 9.562) 10.255 11.530 ( -19.348 -11.171 15.887) 27.414 12.631 ( 0.705 0.407 -2.019) 2.177 12.805 ( -3.365 -1.943 -14.672) 15.177 12.855 ( -3.186 -1.839 2.318) 4.348 14.988 ( 2.544 1.469 21.694) 21.892 16.477 ( 5.083 2.935 -21.385) 22.176 ======================= Grid point 545 (85/213) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( 30.365 17.531 1.976) 35.118 2.790 ( 13.028 7.522 12.195) 19.365 3.908 ( 16.004 9.240 8.908) 20.515 4.132 ( 13.602 7.853 -0.710) 15.722 5.738 ( 31.515 18.195 9.068) 37.503 6.311 ( -5.674 -3.276 -10.311) 12.217 8.692 ( 16.966 9.796 -3.674) 19.933 9.378 ( 17.395 10.043 10.017) 22.445 10.684 ( 0.095 0.055 6.089) 6.090 11.258 ( -3.234 -1.867 8.181) 8.993 12.635 ( -0.880 -0.508 -0.612) 1.186 12.678 ( -7.674 -4.431 -21.459) 23.216 12.780 ( -2.830 -1.634 0.883) 3.385 15.014 ( 0.296 0.171 27.258) 27.260 16.507 ( -2.349 -1.356 -20.660) 20.837 ======================= Grid point 546 (86/213) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( 8.086 4.668 2.339) 9.625 3.374 ( 20.142 11.629 -1.130) 23.285 4.233 ( 13.782 7.957 -7.622) 17.645 4.510 ( 18.199 10.507 2.875) 21.210 6.262 ( 6.492 3.748 5.719) 9.429 6.511 ( 29.485 17.023 0.486) 34.050 9.113 ( 19.246 11.112 -2.768) 22.395 9.592 ( 0.976 0.564 13.158) 13.207 10.735 ( 4.257 2.458 4.023) 6.352 11.430 ( 17.633 10.180 1.795) 20.440 12.457 ( -11.145 -6.435 -22.626) 26.030 12.569 ( -4.609 -2.661 0.936) 5.404 12.746 ( -0.297 -0.172 -0.572) 0.667 15.008 ( -1.000 -0.577 27.194) 27.219 16.380 ( -8.405 -4.853 -17.953) 20.408 ======================= Grid point 547 (87/213) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 4.982 2.877 -3.088) 6.529 3.621 ( 2.140 1.235 -3.184) 4.030 4.582 ( 15.022 8.673 -9.236) 19.651 4.931 ( 17.532 10.122 3.373) 20.523 6.492 ( 14.681 8.476 1.276) 17.000 7.184 ( 26.886 15.523 3.666) 31.261 9.505 ( -6.280 -3.626 7.934) 10.749 9.563 ( 19.275 11.128 -1.644) 22.317 10.883 ( 8.428 4.866 3.291) 10.274 11.930 ( 17.982 10.382 -0.869) 20.782 12.213 ( -4.619 -2.667 -15.963) 16.830 12.445 ( -5.778 -3.336 0.350) 6.681 12.745 ( -0.036 -0.021 0.208) 0.212 14.961 ( -3.046 -1.759 24.364) 24.617 16.132 ( -12.849 -7.418 -16.033) 21.845 ======================= Grid point 548 (88/213) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( 2.549 1.472 -5.717) 6.431 3.557 ( -6.218 -3.590 -5.115) 8.815 4.843 ( 6.831 3.944 -0.208) 7.890 5.297 ( 13.892 8.021 2.445) 16.227 6.934 ( 22.540 13.013 -3.176) 26.220 7.718 ( 18.983 10.960 -0.131) 21.920 9.374 ( -4.025 -2.324 0.939) 4.742 9.979 ( 16.083 9.286 -0.511) 18.578 11.081 ( 6.371 3.678 1.768) 7.565 11.866 ( -6.600 -3.810 -9.837) 12.444 12.315 ( -5.172 -2.986 -1.000) 6.055 12.580 ( 19.731 11.392 3.873) 23.111 12.738 ( -0.609 -0.351 1.723) 1.860 14.881 ( -3.316 -1.914 20.100) 20.461 15.804 ( -14.924 -8.617 -15.160) 22.952 ======================= Grid point 549 (89/213) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.296 ( 0.027 0.015 -6.863) 6.863 3.377 ( -8.752 -5.053 -4.374) 11.012 4.903 ( -1.102 -0.636 5.647) 5.789 5.564 ( 9.145 5.280 1.440) 10.658 7.455 ( 20.621 11.905 -2.529) 23.944 8.061 ( 11.023 6.364 -7.034) 14.542 9.355 ( 2.938 1.696 -6.005) 6.897 10.273 ( 8.633 4.984 0.425) 9.977 11.039 ( -9.509 -5.490 -1.078) 11.032 11.926 ( 11.120 6.420 0.297) 12.844 12.224 ( -2.312 -1.335 -2.565) 3.702 12.716 ( -1.286 -0.742 3.284) 3.604 12.862 ( 3.302 1.906 8.241) 9.080 14.820 ( -3.242 -1.872 15.078) 15.536 15.502 ( -8.536 -4.928 -14.740) 17.732 ======================= Grid point 550 (90/213) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.175 ( -8.387 -4.842 -3.236) 10.210 3.265 ( -2.728 -1.575 -7.071) 7.741 4.812 ( -6.472 -3.737 6.196) 9.708 5.717 ( 4.064 2.346 0.898) 4.777 7.802 ( 8.224 4.748 4.009) 10.308 8.244 ( 5.119 2.956 -14.423) 15.588 9.513 ( 9.985 5.765 -12.362) 16.904 10.350 ( -2.167 -1.251 0.833) 2.637 10.786 ( -9.881 -5.705 2.342) 11.647 12.179 ( 4.870 2.812 3.366) 6.554 12.225 ( 2.494 1.440 -3.770) 4.745 12.680 ( -1.766 -1.019 4.434) 4.881 12.793 ( -4.433 -2.560 10.143) 11.362 14.612 ( -14.517 -8.381 7.131) 18.216 15.541 ( 11.100 6.409 -9.072) 15.703 ======================= Grid point 552 (91/213) ======================= q-point: (-0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( -6.280 -3.626 -3.317) 7.974 3.169 ( -5.633 -3.252 -6.485) 9.185 4.616 ( -10.290 -5.941 3.410) 12.361 5.751 ( -1.212 -0.700 0.974) 1.705 7.818 ( -6.445 -3.721 1.812) 7.660 8.304 ( -0.062 -0.036 -9.645) 9.645 9.736 ( 7.408 4.277 -10.408) 13.472 10.183 ( -11.805 -6.816 0.462) 13.639 10.657 ( -1.090 -0.630 1.779) 2.180 11.985 ( -17.086 -9.865 2.686) 19.911 12.327 ( 5.820 3.360 -4.178) 7.914 12.639 ( -1.723 -0.995 4.898) 5.287 12.828 ( 3.341 1.929 6.896) 7.901 14.276 ( -11.600 -6.697 6.898) 15.066 15.882 ( 16.334 9.431 -6.474) 19.941 ======================= Grid point 553 (92/213) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( -3.939 -2.274 -4.195) 6.188 3.005 ( -8.536 -4.928 -4.983) 11.044 4.350 ( -12.333 -7.121 -1.178) 14.290 5.661 ( -6.470 -3.735 1.632) 7.647 7.542 ( -16.500 -9.526 -2.680) 19.240 8.204 ( -10.007 -5.778 -0.606) 11.571 9.834 ( -17.727 -10.235 -0.492) 20.476 9.841 ( 2.688 1.552 1.618) 3.501 10.638 ( -3.421 -1.975 -0.730) 4.017 11.644 ( -9.670 -5.583 -4.668) 12.102 12.470 ( 6.060 3.499 -3.833) 7.979 12.607 ( -0.787 -0.454 4.535) 4.625 12.760 ( -9.003 -5.198 -2.635) 10.724 14.180 ( 3.338 1.927 15.064) 15.549 16.242 ( 14.181 8.187 -7.002) 17.809 ======================= Grid point 554 (93/213) ======================= q-point: (-0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( -11.218 -6.477 -2.174) 13.135 2.800 ( -4.319 -2.494 -2.776) 5.708 4.072 ( -10.972 -6.335 -7.023) 14.486 5.457 ( -11.027 -6.367 2.578) 12.992 7.098 ( -21.356 -12.330 -0.971) 24.679 7.791 ( -25.669 -14.820 3.107) 29.802 9.390 ( -20.214 -11.670 -1.782) 23.409 9.896 ( 2.024 1.168 11.816) 12.044 10.515 ( -4.630 -2.673 1.855) 5.659 11.458 ( -10.434 -6.024 -7.504) 14.194 12.562 ( 1.002 0.579 0.456) 1.244 12.571 ( -3.617 -2.088 -16.518) 17.037 12.639 ( 4.296 2.480 0.086) 4.961 14.350 ( 9.593 5.538 22.315) 24.913 16.521 ( 9.808 5.663 -9.164) 14.569 ======================= Grid point 555 (94/213) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( -13.288 -7.672 2.634) 15.568 2.647 ( -9.605 -5.545 4.594) 12.004 3.874 ( -6.039 -3.487 -12.679) 14.470 5.164 ( -13.994 -8.079 3.165) 16.466 6.539 ( -29.023 -16.757 8.143) 34.488 7.119 ( -27.972 -16.150 -1.739) 32.346 8.924 ( -19.653 -11.347 -3.135) 22.909 9.880 ( -5.649 -3.261 16.311) 17.567 10.482 ( 1.559 0.900 3.724) 4.136 11.164 ( -10.922 -6.306 -2.109) 12.787 12.571 ( 0.340 0.196 0.916) 0.996 12.612 ( 5.116 2.954 -25.439) 26.116 12.746 ( 4.411 2.547 -0.560) 5.124 14.574 ( 9.327 5.385 25.940) 28.087 16.688 ( 4.474 2.583 -12.750) 13.757 ======================= Grid point 556 (95/213) ======================= q-point: (-0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( -13.892 -8.021 10.310) 19.069 2.365 ( -13.833 -7.987 16.724) 23.126 3.755 ( -5.914 -3.415 -10.635) 12.639 4.827 ( -14.848 -8.572 2.610) 17.342 5.698 ( -41.703 -24.077 14.189) 50.201 6.692 ( -8.178 -4.721 -7.697) 12.182 8.504 ( -16.376 -9.455 -4.207) 19.372 9.558 ( -21.484 -12.404 9.837) 26.687 10.557 ( 4.513 2.606 6.455) 8.296 11.119 ( 7.616 4.397 8.725) 12.388 12.580 ( 0.440 0.254 -0.303) 0.591 12.732 ( 4.403 2.542 -23.706) 24.245 12.836 ( 3.339 1.928 0.568) 3.897 14.769 ( 7.312 4.222 25.784) 27.131 16.720 ( -1.870 -1.079 -17.503) 17.636 ======================= Grid point 557 (96/213) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -11.318 -6.535 21.161) 24.871 2.062 ( -11.313 -6.532 31.273) 33.892 3.519 ( -15.864 -9.159 9.072) 20.442 4.494 ( -13.728 -7.926 0.549) 15.861 4.754 ( -37.134 -21.439 6.905) 43.431 6.731 ( 11.130 6.426 -12.491) 17.922 8.184 ( -11.015 -6.360 -4.767) 13.583 8.987 ( -26.015 -15.020 0.695) 30.048 10.680 ( 5.824 3.363 9.871) 11.944 11.469 ( 22.104 12.762 17.516) 30.956 12.590 ( 0.334 0.193 -1.423) 1.474 12.802 ( 1.777 1.026 -15.554) 15.689 12.900 ( 2.195 1.267 1.717) 3.062 14.893 ( 2.613 1.508 20.742) 20.960 16.591 ( -9.357 -5.402 -20.612) 23.272 ======================= Grid point 558 (97/213) ======================= q-point: (-0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -3.535 -2.041 32.662) 32.916 1.876 ( -5.106 -2.948 40.470) 40.897 3.036 ( -22.925 -13.236 45.439) 52.588 4.105 ( -17.278 -9.976 -5.773) 20.770 4.205 ( -11.122 -6.421 -2.521) 13.087 7.151 ( 23.004 13.281 -24.389) 36.061 8.004 ( -4.524 -2.612 -4.862) 7.136 8.407 ( -23.855 -13.772 -7.906) 28.657 10.804 ( 4.291 2.477 11.300) 12.339 12.128 ( 33.045 19.079 15.633) 41.236 12.596 ( 0.240 0.139 -2.186) 2.204 12.834 ( 2.029 1.172 -5.190) 5.694 12.937 ( 0.958 0.553 2.560) 2.788 14.823 ( -10.301 -5.947 7.453) 14.036 16.317 ( -12.395 -7.157 -10.226) 17.591 ======================= Grid point 560 (98/213) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 14.635 15.181 21.302) 29.974 2.150 ( 19.464 5.319 32.510) 38.263 3.372 ( 8.353 21.148 24.383) 33.340 4.099 ( -9.823 22.017 0.152) 24.109 4.747 ( 25.139 23.167 -0.022) 34.186 6.757 ( -14.658 -16.039 -15.668) 26.788 8.194 ( 11.735 7.981 -4.648) 14.934 8.781 ( 10.504 26.425 -1.685) 28.487 10.731 ( -1.620 -5.343 10.402) 11.806 11.638 ( -12.583 -25.570 17.896) 33.652 12.611 ( 1.570 -0.332 -1.887) 2.477 12.813 ( -0.840 -2.204 -12.159) 12.386 12.898 ( -2.583 -1.379 1.832) 3.454 14.935 ( 3.635 0.540 18.371) 18.735 16.483 ( 1.901 10.897 -19.948) 22.810 ======================= Grid point 561 (99/213) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 26.537 19.703 6.272) 33.642 2.561 ( 20.733 5.014 20.231) 29.399 3.680 ( 10.879 6.807 3.208) 13.228 4.269 ( -0.486 28.753 6.396) 29.460 5.445 ( 26.825 25.333 6.068) 37.392 6.433 ( -10.706 -2.987 -10.507) 15.295 8.531 ( 15.024 12.349 -4.175) 19.891 9.245 ( 13.786 20.512 7.021) 25.692 10.668 ( -0.006 -3.411 7.448) 8.192 11.282 ( -5.957 -11.287 11.467) 17.158 12.632 ( 0.718 -0.468 -1.667) 1.874 12.737 ( -4.297 -4.306 -19.648) 20.568 12.829 ( -3.646 -1.001 1.552) 4.087 14.967 ( 2.691 -3.726 25.758) 26.165 16.552 ( -2.356 3.221 -20.868) 21.246 ======================= Grid point 562 (100/213) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( 14.126 4.851 11.555) 18.883 3.101 ( 24.031 14.386 -3.458) 28.220 3.938 ( 16.777 0.856 -6.481) 18.006 4.601 ( 3.523 30.120 4.946) 30.726 6.164 ( 25.360 24.172 12.626) 37.240 6.336 ( -0.926 6.142 -9.316) 11.197 8.950 ( 16.399 16.317 -3.490) 23.396 9.568 ( 4.973 7.319 13.367) 16.030 10.677 ( 3.512 -0.651 4.594) 5.819 11.266 ( 9.863 4.127 3.442) 11.232 12.538 ( -7.605 -8.564 -20.010) 23.056 12.644 ( -3.582 0.582 -2.594) 4.461 12.773 ( -2.169 0.949 -0.316) 2.388 14.966 ( 2.246 -5.056 27.504) 28.055 16.469 ( -7.039 -3.092 -18.385) 19.928 ======================= Grid point 563 (101/213) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( 6.870 6.095 1.975) 9.394 3.470 ( 11.507 -2.595 -2.152) 11.991 4.322 ( 21.647 6.573 -10.771) 25.057 4.974 ( 4.761 29.428 3.011) 29.962 6.420 ( 4.884 11.900 0.872) 12.893 6.880 ( 26.998 18.939 4.670) 33.308 9.411 ( 16.224 18.643 -2.394) 24.830 9.570 ( -4.964 -2.507 10.809) 12.156 10.779 ( 7.555 2.144 3.474) 8.587 11.672 ( 23.098 13.634 1.292) 26.853 12.275 ( -10.091 -11.511 -20.327) 25.446 12.565 ( -6.700 2.288 0.498) 7.097 12.770 ( -0.903 2.691 -0.873) 2.970 14.936 ( 0.858 -6.639 25.783) 26.638 16.257 ( -10.884 -7.814 -16.264) 21.072 ======================= Grid point 564 (102/213) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( 1.641 5.634 -4.339) 7.298 3.520 ( 3.186 -8.949 -1.176) 9.572 4.705 ( 13.748 4.667 -4.291) 15.140 5.335 ( 3.663 27.141 1.270) 27.417 6.731 ( 15.661 14.637 -1.714) 21.505 7.470 ( 22.271 12.542 1.869) 25.628 9.432 ( -5.807 -3.300 4.049) 7.811 9.864 ( 13.854 18.710 -1.082) 23.306 10.973 ( 10.096 4.117 2.751) 11.245 11.936 ( -9.320 -9.129 -13.155) 18.527 12.241 ( 18.602 4.474 1.194) 19.170 12.504 ( -2.542 9.210 0.557) 9.570 12.780 ( -1.807 3.698 0.255) 4.124 14.864 ( -0.398 -7.799 22.119) 23.458 15.949 ( -13.377 -11.038 -15.049) 22.962 ======================= Grid point 565 (103/213) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( -1.917 -3.089 -6.816) 7.725 3.469 ( -2.244 -0.178 -0.396) 2.286 4.873 ( 3.896 -0.577 3.965) 5.589 5.623 ( 0.519 22.664 0.018) 22.670 7.213 ( 21.147 14.050 -4.182) 25.731 7.890 ( 15.504 6.087 -3.463) 17.012 9.348 ( -1.063 -0.029 -2.729) 2.929 10.238 ( 8.296 16.255 0.153) 18.250 11.099 ( -1.561 -2.264 -0.447) 2.786 11.768 ( 4.340 -5.746 -4.753) 8.628 12.331 ( -3.880 5.126 0.097) 6.429 12.759 ( 5.774 5.629 5.033) 9.506 12.786 ( 1.808 5.370 2.779) 6.311 14.794 ( 1.145 -6.545 17.307) 18.538 15.600 ( -12.194 -11.778 -14.728) 22.457 ======================= Grid point 566 (104/213) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.160 ( -3.822 -8.863 -3.434) 10.245 3.437 ( -6.575 7.515 -3.209) 10.488 4.855 ( -2.707 -3.882 6.859) 8.333 5.803 ( -2.840 17.271 -0.359) 17.506 7.652 ( 14.844 7.200 0.187) 16.499 8.142 ( 9.523 1.982 -11.466) 15.037 9.415 ( 6.526 4.122 -9.200) 12.009 10.448 ( -1.314 12.301 0.993) 12.411 10.890 ( -10.989 -9.143 0.092) 14.296 11.915 ( 12.234 -5.393 -0.033) 13.370 12.386 ( 0.249 14.981 0.798) 15.004 12.745 ( -4.906 2.784 3.847) 6.828 12.838 ( -3.647 -3.231 8.720) 9.988 14.712 ( -6.073 -8.946 10.643) 15.172 15.410 ( 4.187 -4.351 -12.158) 13.575 ======================= Grid point 567 (105/213) ======================= q-point: (-0.50 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( -4.043 -7.551 -1.133) 8.640 3.374 ( -10.169 8.538 -4.756) 14.104 4.717 ( -7.561 -5.392 5.142) 10.615 5.870 ( -6.384 11.977 -0.043) 13.572 7.820 ( 1.830 -2.935 3.286) 4.771 8.266 ( 3.882 -0.769 -13.526) 14.093 9.619 ( 9.960 4.080 -12.264) 16.317 10.416 ( -14.261 7.142 0.785) 15.968 10.674 ( -3.106 -4.411 2.757) 6.058 11.953 ( 1.617 -13.826 0.278) 13.923 12.487 ( -11.396 10.064 0.727) 15.221 12.686 ( -0.226 3.264 5.612) 6.496 12.788 ( 2.669 3.616 7.316) 8.587 14.404 ( -13.274 -11.818 5.463) 18.593 15.636 ( 18.573 2.632 -7.167) 20.081 ======================= Grid point 568 (106/213) ======================= q-point: (-0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( -3.182 -4.815 -0.279) 5.778 3.256 ( -13.167 8.345 -5.475) 16.522 4.495 ( -11.443 -5.788 0.855) 12.852 5.820 ( -10.299 7.021 0.921) 12.498 7.675 ( -10.113 -9.998 -1.382) 14.287 8.248 ( -2.859 -6.057 -5.186) 8.471 9.771 ( 5.406 -0.931 -4.303) 6.972 10.137 ( -21.356 1.571 0.317) 21.416 10.670 ( -0.104 2.253 -1.008) 2.471 11.715 ( -7.888 -13.203 -1.012) 15.413 12.429 ( -0.754 1.652 -0.887) 2.021 12.670 ( -4.601 4.308 4.010) 7.471 12.886 ( -3.529 5.202 1.624) 6.492 14.158 ( -2.316 -4.523 10.616) 11.770 16.004 ( 19.320 2.677 -6.636) 20.603 ======================= Grid point 569 (107/213) ======================= q-point: (-0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( -3.867 -2.353 1.877) 4.900 3.092 ( -15.211 8.658 -6.601) 18.706 4.220 ( -13.093 -5.563 -4.527) 14.929 5.655 ( -14.206 2.529 2.308) 14.613 7.311 ( -17.539 -12.805 -2.961) 21.917 7.996 ( -15.483 -15.048 1.681) 21.656 9.715 ( -22.375 -2.596 -0.344) 22.528 9.843 ( 1.233 -0.905 5.794) 5.993 10.603 ( -7.278 -1.043 0.632) 7.380 11.554 ( -4.344 -2.456 -8.003) 9.431 12.419 ( 2.682 -8.208 -4.250) 9.624 12.638 ( -3.431 3.605 3.265) 5.952 12.791 ( -9.115 6.627 -6.720) 13.121 14.240 ( 9.073 4.380 19.408) 21.867 16.330 ( 15.878 0.803 -8.106) 17.845 ======================= Grid point 570 (108/213) ======================= q-point: (-0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( -9.722 0.211 7.889) 12.521 2.905 ( -16.808 8.496 -6.600) 19.956 3.962 ( -9.767 -4.621 -10.281) 14.915 5.386 ( -17.233 -1.479 3.561) 17.659 6.838 ( -22.414 -12.803 1.086) 25.836 7.417 ( -27.578 -21.676 2.612) 35.175 9.255 ( -25.807 -2.326 -2.431) 26.026 9.873 ( 2.052 -3.478 14.060) 14.629 10.503 ( -2.878 1.467 2.716) 4.221 11.352 ( -15.395 -3.730 -4.790) 16.549 12.443 ( 9.105 -4.855 -15.932) 18.981 12.625 ( -1.907 3.214 0.155) 3.741 12.772 ( -1.772 6.106 -5.579) 8.458 14.474 ( 9.828 7.085 24.574) 27.398 16.560 ( 10.882 -1.429 -10.938) 15.495 ======================= Grid point 571 (109/213) ======================= q-point: (-0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( -16.211 5.523 13.070) 21.543 2.646 ( -21.329 5.000 1.713) 21.974 3.805 ( -4.537 -3.209 -13.120) 14.248 5.036 ( -18.657 -6.105 4.256) 20.086 6.206 ( -37.011 -14.583 11.043) 41.285 6.797 ( -16.371 -15.529 -5.037) 23.120 8.804 ( -23.683 -1.145 -3.721) 24.001 9.756 ( -11.357 -8.079 14.468) 20.089 10.527 ( 1.987 3.292 4.688) 6.063 11.110 ( -5.414 0.488 2.066) 5.816 12.568 ( 4.902 -0.006 -9.090) 10.327 12.652 ( 3.579 1.646 -14.029) 14.571 12.814 ( 1.288 2.399 -2.029) 3.396 14.697 ( 7.572 6.983 26.508) 28.438 16.673 ( 4.805 -3.585 -15.035) 16.187 ======================= Grid point 572 (110/213) ======================= q-point: (-0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( -23.876 10.385 10.624) 28.120 2.319 ( -17.711 4.131 22.842) 29.198 3.675 ( -8.807 -3.582 -4.634) 10.577 4.606 ( -19.182 -15.590 5.510) 25.325 5.371 ( -42.295 -5.600 9.314) 43.669 6.583 ( 3.556 -6.590 -9.165) 11.835 8.432 ( -19.071 1.819 -4.435) 19.664 9.327 ( -25.464 -9.145 6.699) 27.873 10.618 ( 4.510 3.089 7.661) 9.411 11.225 ( 13.960 4.910 12.122) 19.129 12.603 ( -0.269 1.718 -1.192) 2.108 12.752 ( 4.956 -0.002 -20.645) 21.231 12.860 ( 2.635 -0.101 1.169) 2.884 14.866 ( 4.438 5.343 24.963) 25.912 16.649 ( -2.647 -5.196 -19.603) 20.452 ======================= Grid point 577 (111/213) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( 17.612 5.897 19.873) 27.201 2.835 ( 24.882 17.412 -4.235) 30.663 3.779 ( 4.821 4.369 -10.849) 12.651 4.860 ( 2.178 27.791 6.810) 28.696 6.044 ( 18.806 33.319 8.669) 39.230 6.514 ( -7.244 12.002 -5.888) 15.205 8.846 ( 15.930 18.895 -3.960) 25.030 9.610 ( 2.009 14.001 13.175) 19.330 10.602 ( 2.881 -2.876 5.007) 6.453 11.161 ( 5.289 0.953 4.118) 6.770 12.565 ( -5.008 -7.546 -16.277) 18.627 12.675 ( -0.179 -0.671 -7.098) 7.132 12.820 ( -1.728 0.241 -0.488) 1.812 14.844 ( 3.500 -8.407 26.987) 28.482 16.573 ( -7.414 -1.576 -17.179) 18.777 ======================= Grid point 578 (112/213) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.998 ( 15.146 4.533 14.364) 21.360 3.280 ( 10.734 3.911 -8.186) 14.055 4.035 ( 18.551 9.035 -12.582) 24.168 5.212 ( 4.690 29.738 5.703) 30.642 6.545 ( -0.506 14.381 -7.220) 16.100 6.697 ( 16.515 28.387 10.334) 34.429 9.337 ( 16.520 21.623 -2.955) 27.372 9.647 ( -5.128 1.303 12.400) 13.482 10.667 ( 6.452 0.072 3.536) 7.358 11.446 ( 17.766 13.121 0.584) 22.094 12.327 ( -9.620 -12.165 -20.707) 25.871 12.675 ( -2.208 2.628 0.399) 3.456 12.817 ( -0.627 3.527 -2.092) 4.148 14.811 ( 3.266 -10.445 26.226) 28.417 16.368 ( -10.881 -7.265 -15.230) 20.079 ======================= Grid point 579 (113/213) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.270 ( 11.107 4.300 9.815) 15.434 3.349 ( 0.595 -4.025 -7.268) 8.330 4.479 ( 18.656 7.532 -8.363) 21.787 5.600 ( 3.639 32.093 2.234) 32.376 6.716 ( 4.021 16.980 -3.405) 17.779 7.246 ( 18.783 17.320 3.799) 25.830 9.509 ( -6.621 -2.821 6.474) 9.681 9.845 ( 13.736 23.830 -1.944) 27.574 10.830 ( 10.211 3.330 2.798) 11.099 11.940 ( 21.842 9.027 0.450) 23.638 12.012 ( -11.051 -11.164 -15.178) 21.843 12.662 ( -4.096 7.393 1.320) 8.555 12.856 ( -0.881 5.996 -1.652) 6.282 14.744 ( 2.312 -12.485 23.435) 26.653 16.060 ( -13.201 -11.887 -14.153) 22.713 ======================= Grid point 580 (114/213) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.272 ( -1.543 -8.074 -2.875) 8.708 3.472 ( 4.535 8.346 4.531) 10.524 4.761 ( 8.955 0.697 0.840) 9.021 5.938 ( -2.499 31.725 -1.795) 31.874 7.045 ( 14.415 16.112 -4.544) 22.091 7.675 ( 16.014 7.928 -1.274) 17.914 9.390 ( -4.099 -0.589 -0.050) 4.142 10.281 ( 9.482 21.522 -0.491) 23.523 11.046 ( 7.750 3.283 1.411) 8.534 11.696 ( -6.292 -12.879 -9.548) 17.223 12.334 ( 10.559 4.535 3.715) 12.077 12.736 ( 2.155 12.673 2.661) 13.127 12.894 ( -2.869 7.640 -0.300) 8.166 14.659 ( 3.223 -12.337 18.925) 22.820 15.688 ( -13.630 -14.986 -13.693) 24.452 ======================= Grid point 581 (115/213) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( -3.545 -7.071 0.657) 7.937 3.592 ( -1.295 9.979 1.747) 10.213 4.826 ( 1.440 -3.989 6.744) 7.967 6.137 ( -8.374 27.355 -3.019) 28.767 7.471 ( 15.912 11.393 -4.079) 19.990 7.964 ( 12.371 1.536 -7.571) 14.585 9.380 ( 1.750 3.218 -5.666) 6.747 10.577 ( 3.352 14.183 0.612) 14.587 11.006 ( -10.651 -4.355 -1.590) 11.616 11.671 ( 10.604 -3.092 -0.522) 11.058 12.472 ( 3.438 6.239 4.574) 8.465 12.876 ( -1.647 5.286 5.367) 7.711 12.898 ( -5.223 8.367 1.965) 10.058 14.628 ( 4.506 -9.844 13.151) 17.034 15.338 ( -6.816 -14.207 -13.381) 20.673 ======================= Grid point 582 (116/213) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( -4.351 -4.665 3.565) 7.307 3.623 ( -6.996 10.573 -0.019) 12.678 4.758 ( -3.258 -5.620 6.998) 9.548 6.205 ( -11.998 21.864 -2.684) 25.083 7.733 ( 5.980 0.950 0.354) 6.065 8.150 ( 8.503 -1.111 -13.587) 16.067 9.506 ( 7.247 4.516 -9.901) 13.074 10.649 ( -0.540 -5.922 1.447) 6.120 10.787 ( -15.088 12.508 0.935) 19.621 11.787 ( 4.780 -6.843 0.467) 8.360 12.615 ( 5.164 -3.790 9.477) 11.438 12.795 ( -8.242 14.449 2.980) 16.900 12.895 ( -6.288 8.032 3.097) 10.660 14.476 ( -9.170 -14.149 5.745) 17.813 15.317 ( 15.718 -5.283 -8.746) 18.747 ======================= Grid point 584 (117/213) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( -4.001 -1.254 4.957) 6.493 3.564 ( -11.369 9.655 -0.995) 14.949 4.612 ( -7.507 -4.646 3.020) 9.330 6.160 ( -15.197 16.256 -1.308) 22.292 7.706 ( -4.455 -7.661 -0.944) 8.912 8.203 ( 1.006 -5.865 -9.831) 11.492 9.655 ( 6.145 -0.728 -7.494) 9.719 10.510 ( -12.093 -0.009 0.920) 12.128 10.733 ( -5.629 11.963 -0.447) 13.229 11.671 ( -4.387 -13.423 0.621) 14.135 12.492 ( -5.577 -5.016 5.521) 9.314 12.848 ( -7.964 7.750 2.815) 11.463 12.988 ( 2.081 15.909 2.932) 16.310 14.164 ( -7.289 -11.471 6.680) 15.144 15.638 ( 22.640 -2.419 -6.810) 23.766 ======================= Grid point 585 (118/213) ======================= q-point: (-0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( -3.448 2.776 5.727) 7.239 3.433 ( -13.590 8.160 -2.402) 16.032 4.407 ( -12.173 -2.213 -2.973) 12.724 6.003 ( -18.430 10.396 1.026) 21.184 7.451 ( -12.946 -11.592 -3.753) 17.778 8.051 ( -8.157 -13.586 -2.175) 15.996 9.707 ( 4.076 -5.000 0.753) 6.495 10.209 ( -24.481 4.681 -0.213) 24.925 10.738 ( -6.961 3.996 -1.109) 8.102 11.534 ( 2.420 -3.784 -5.473) 7.080 12.358 ( -4.185 -7.031 1.513) 8.321 12.780 ( -7.294 5.723 2.878) 9.707 13.026 ( -9.961 6.790 -3.971) 12.692 14.120 ( 8.045 1.432 16.243) 18.183 15.995 ( 21.059 -3.178 -7.764) 22.668 ======================= Grid point 586 (119/213) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( -5.565 6.726 9.175) 12.665 3.273 ( -13.781 7.962 -5.975) 17.000 4.154 ( -15.239 -0.051 -8.765) 17.580 5.731 ( -21.160 4.050 3.710) 21.861 7.064 ( -17.669 -11.109 -3.966) 21.244 7.626 ( -20.958 -20.629 3.251) 29.587 9.674 ( -10.526 -2.657 3.966) 11.558 9.832 ( -13.719 0.242 2.512) 13.950 10.614 ( -7.672 2.424 1.841) 8.253 11.562 ( -6.536 3.400 -7.133) 10.255 12.244 ( 4.086 -8.197 -8.473) 12.477 12.719 ( -4.963 3.696 2.237) 6.580 12.905 ( -7.638 3.422 -5.996) 10.295 14.364 ( 11.742 8.112 22.533) 26.673 16.288 ( 16.879 -4.475 -9.966) 20.106 ======================= Grid point 587 (120/213) ======================= q-point: (-0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( -11.182 9.603 15.669) 21.512 3.107 ( -17.319 10.439 -8.616) 21.981 3.912 ( -11.789 0.781 -12.681) 17.332 5.353 ( -23.062 -3.282 5.589) 23.956 6.632 ( -23.047 -6.632 -0.402) 23.986 6.974 ( -26.037 -21.048 3.447) 33.657 9.268 ( -27.796 2.809 -2.865) 28.084 9.768 ( 0.557 -6.369 13.438) 14.882 10.565 ( -2.206 4.392 3.355) 5.951 11.334 ( -17.713 2.272 -1.466) 17.919 12.372 ( 13.384 -2.531 -19.252) 23.583 12.684 ( -2.448 1.947 0.082) 3.129 12.841 ( -2.594 0.709 -3.868) 4.711 14.636 ( 9.063 8.890 25.798) 28.752 16.485 ( 11.455 -5.461 -13.164) 18.285 ======================= Grid point 595 (121/213) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 13.019 -1.662 12.109) 17.858 3.362 ( 4.564 6.546 -5.320) 9.590 4.248 ( 16.991 10.800 -10.738) 22.818 5.761 ( 11.385 24.823 4.567) 27.689 6.876 ( 0.451 17.962 -6.819) 19.218 7.266 ( 2.392 27.332 5.807) 28.045 9.600 ( -5.084 0.131 7.344) 8.933 9.844 ( 13.764 22.937 -1.741) 26.806 10.698 ( 8.641 3.526 2.503) 9.663 11.693 ( 14.812 6.221 -3.541) 16.451 12.106 ( -9.723 -5.651 -12.466) 16.789 12.752 ( 1.496 4.998 1.575) 5.450 12.916 ( 1.675 6.577 -3.660) 7.711 14.553 ( 3.045 -15.053 23.711) 28.250 16.177 ( -13.821 -11.819 -12.254) 21.928 ======================= Grid point 596 (122/213) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( 5.628 -7.327 6.335) 11.202 3.512 ( 3.505 11.741 2.622) 12.531 4.590 ( 12.394 3.308 -3.276) 13.240 6.215 ( 8.619 28.481 -0.514) 29.761 7.067 ( 2.668 17.366 -5.883) 18.529 7.562 ( 7.261 14.152 0.301) 15.909 9.476 ( -6.161 -0.266 1.880) 6.447 10.316 ( 11.661 21.199 -1.367) 24.233 10.927 ( 11.031 6.928 1.799) 13.149 11.675 ( -5.713 -15.863 -11.098) 20.185 12.183 ( 10.437 9.202 3.666) 14.389 12.850 ( 1.161 10.667 1.925) 10.901 13.015 ( -0.448 10.239 -2.403) 10.527 14.449 ( 3.795 -16.525 20.196) 26.370 15.782 ( -15.285 -15.829 -12.021) 25.073 ======================= Grid point 597 (123/213) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( -0.248 -5.926 6.640) 8.903 3.694 ( 2.384 12.737 4.763) 13.805 4.732 ( 4.764 -3.455 4.723) 7.546 6.555 ( -3.856 28.847 -4.523) 29.453 7.354 ( 11.702 14.310 -6.431) 19.572 7.791 ( 8.730 3.799 -4.597) 10.573 9.415 ( -1.972 3.207 -2.803) 4.693 10.602 ( 4.207 5.029 -1.636) 6.758 11.137 ( 0.133 8.720 -0.284) 8.726 11.507 ( 3.741 -3.584 -1.523) 5.400 12.394 ( 7.428 0.531 6.029) 9.582 12.990 ( 0.289 12.136 3.235) 12.563 13.089 ( -4.481 12.500 -0.388) 13.285 14.391 ( 8.100 -13.934 14.431) 21.633 15.353 ( -13.482 -18.396 -12.035) 25.788 ======================= Grid point 598 (124/213) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( -2.732 -3.092 9.177) 10.062 3.823 ( -2.700 12.488 4.231) 13.459 4.718 ( 0.472 -6.644 8.058) 10.454 6.672 ( -12.761 25.301 -5.125) 28.797 7.657 ( 7.182 6.852 -4.582) 10.932 7.962 ( 10.652 -1.481 -10.738) 15.197 9.473 ( 2.668 6.008 -6.169) 9.015 10.558 ( -0.662 -13.220 -1.200) 13.291 11.160 ( -9.554 16.853 1.176) 19.408 11.658 ( 7.237 1.674 2.350) 7.791 12.467 ( 5.186 -6.813 8.662) 12.180 13.049 ( -6.128 11.208 4.487) 13.539 13.129 ( -6.411 15.366 1.593) 16.726 14.403 ( 3.173 -12.697 7.412) 15.040 15.042 ( 2.338 -15.106 -10.817) 18.726 ======================= Grid point 599 (125/213) ======================= q-point: (-0.56 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.976 ( -3.243 0.089 10.517) 11.006 3.836 ( -8.841 9.913 3.960) 13.861 4.644 ( -1.688 -5.232 6.138) 8.240 6.640 ( -17.405 20.854 -4.427) 27.521 7.704 ( -2.318 -3.350 -3.369) 5.286 8.092 ( 5.699 -4.960 -11.718) 13.943 9.577 ( 2.803 2.101 -6.878) 7.719 10.472 ( 5.276 -7.733 -0.479) 9.374 11.123 ( -14.686 16.793 1.345) 22.349 11.654 ( -5.527 -6.055 2.540) 8.583 12.451 ( 2.441 -8.834 8.717) 12.648 13.052 ( -6.507 8.867 3.629) 11.582 13.202 ( -4.580 20.733 2.730) 21.407 14.167 ( -8.551 -16.133 3.452) 18.582 15.191 ( 22.669 -7.186 -7.311) 24.879 ======================= Grid point 600 (126/213) ======================= q-point: (-0.50 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( -2.292 3.764 9.914) 10.849 3.723 ( -12.436 5.266 3.670) 13.995 4.557 ( -5.542 -0.157 0.750) 5.595 6.485 ( -21.523 15.189 -2.428) 26.455 7.540 ( -9.331 -8.395 -4.761) 13.425 8.026 ( -3.720 -11.417 -6.240) 13.532 9.599 ( 2.050 -4.344 -2.661) 5.491 10.515 ( -2.608 1.388 -2.042) 3.591 11.000 ( -15.749 11.859 -0.644) 19.725 11.466 ( -2.754 -5.769 0.081) 6.393 12.375 ( -3.310 -5.738 5.522) 8.624 12.985 ( -9.061 5.693 2.476) 10.984 13.274 ( -9.798 9.306 -1.991) 13.659 13.997 ( 5.038 -2.897 12.535) 13.817 15.551 ( 24.628 -5.752 -7.898) 26.495 ======================= Grid point 601 (127/213) ======================= q-point: (-0.44 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.975 ( -1.403 8.064 8.948) 12.128 3.536 ( -12.254 1.530 1.314) 12.419 4.435 ( -11.851 5.251 -5.489) 14.077 6.193 ( -25.154 7.207 1.036) 26.187 7.236 ( -14.489 -9.626 -5.874) 18.360 7.742 ( -13.623 -15.177 0.026) 20.394 9.591 ( 3.556 -6.109 2.476) 7.490 10.291 ( -23.994 2.938 -1.266) 24.207 10.821 ( -12.567 4.495 0.876) 13.375 11.566 ( 10.532 5.749 -8.955) 14.972 12.212 ( -8.184 -6.084 1.833) 10.361 12.868 ( -8.572 2.328 2.072) 9.121 13.090 ( -11.800 -0.902 -4.625) 12.706 14.230 ( 13.415 9.197 20.016) 25.791 15.898 ( 21.729 -5.895 -9.770) 24.543 ======================= Grid point 612 (128/213) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.040 ( 3.681 -3.539 10.637) 11.799 3.758 ( 5.484 12.350 5.696) 14.664 4.613 ( 5.629 -0.725 1.582) 5.892 6.704 ( 16.171 19.832 -3.917) 25.887 7.388 ( 1.127 14.211 -6.690) 15.747 7.807 ( -3.097 10.204 -4.028) 11.399 9.501 ( -4.116 2.791 -1.374) 5.159 10.559 ( 2.979 -0.039 -3.086) 4.289 11.144 ( 11.962 14.716 0.872) 18.984 11.449 ( 0.268 -3.762 -1.945) 4.243 12.311 ( 2.535 3.329 5.661) 7.040 13.050 ( 5.435 8.797 2.491) 10.636 13.279 ( 0.799 15.848 -3.347) 16.217 14.111 ( 4.976 -16.260 16.016) 23.359 15.433 ( -17.108 -18.844 -9.972) 27.336 ======================= Grid point 613 (129/213) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( 0.214 -2.075 13.523) 13.683 3.961 ( 2.323 13.516 6.774) 15.296 4.627 ( 1.312 -6.893 7.099) 9.981 7.056 ( -0.726 20.709 -6.505) 21.719 7.596 ( 9.086 9.247 -8.546) 15.527 7.838 ( 0.339 1.255 -7.100) 7.218 9.521 ( 0.334 7.468 -3.181) 8.124 10.436 ( -3.576 -16.772 -3.576) 17.518 11.410 ( 0.313 14.357 1.403) 14.429 11.574 ( 8.364 9.230 4.155) 13.131 12.327 ( 1.547 -7.399 7.592) 10.713 13.206 ( 1.122 9.695 5.167) 11.043 13.411 ( -5.821 19.019 -1.222) 19.928 14.122 ( 12.682 -12.593 8.577) 19.824 14.961 ( -12.877 -20.373 -10.174) 26.161 ======================= Grid point 614 (130/213) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( -1.413 -0.085 15.212) 15.277 4.070 ( -5.584 11.552 6.880) 14.559 4.570 ( 2.256 -7.780 8.322) 11.614 7.122 ( -13.125 18.997 -6.702) 24.043 7.730 ( -2.165 0.322 -6.942) 7.279 7.912 ( 9.375 -3.458 -11.139) 14.964 9.615 ( -1.296 7.868 -4.333) 9.076 10.254 ( 5.440 -14.851 -1.621) 15.899 11.477 ( -8.106 12.803 2.215) 15.315 11.731 ( -2.889 5.308 4.771) 7.700 12.269 ( 5.547 -11.163 8.592) 15.139 13.260 ( -5.954 9.017 6.493) 12.606 13.501 ( -5.391 20.679 1.471) 21.420 14.122 ( -3.346 -15.270 1.478) 15.702 14.752 ( 13.932 -13.114 -8.439) 20.911 ======================= Grid point 616 (131/213) ======================= q-point: (-0.56 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.004 ( -0.977 2.166 14.255) 14.452 3.980 ( -12.399 3.449 7.104) 14.701 4.578 ( 2.724 -0.544 5.554) 6.210 7.002 ( -19.671 13.756 -6.027) 24.749 7.618 ( -7.388 -4.530 -7.032) 11.160 7.951 ( 1.013 -8.330 -8.608) 12.022 9.580 ( -4.182 -1.770 -3.141) 5.521 10.383 ( 14.831 -0.755 -3.472) 15.251 11.392 ( -13.865 8.512 1.404) 16.329 11.568 ( -13.358 -2.124 4.332) 14.202 12.313 ( 5.409 -3.940 7.497) 10.049 13.194 ( -9.008 4.635 4.234) 10.979 13.565 ( -12.850 9.344 -1.727) 15.982 13.895 ( 2.016 -5.102 8.015) 9.713 15.046 ( 25.853 -6.612 -8.187) 27.913 ======================= Grid point 630 (132/213) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( 0.336 -0.069 17.221) 17.224 4.215 ( 5.605 10.940 8.263) 14.811 4.467 ( -3.825 -8.350 8.273) 12.361 7.364 ( 6.310 9.162 -7.541) 13.440 7.717 ( 4.394 3.934 -9.537) 11.214 7.832 ( -5.571 -2.711 -9.421) 11.275 9.717 ( 5.192 11.480 -2.501) 12.846 10.077 ( -8.038 -16.400 -2.595) 18.448 11.618 ( 3.781 5.978 2.531) 7.513 11.812 ( 6.627 12.195 6.245) 15.220 12.123 ( -6.108 -11.420 7.751) 15.093 13.366 ( 3.470 5.322 9.069) 11.073 13.806 ( -7.805 17.911 -1.421) 19.589 13.904 ( 15.518 -8.243 1.658) 17.650 14.574 ( -11.791 -16.010 -8.859) 21.768 ======================= Grid point 813 (133/213) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( -0.000 0.000 24.760) 24.760 2.374 ( 0.000 0.000 24.760) 24.760 3.863 ( 0.000 -0.000 -6.749) 6.749 3.863 ( 0.000 -0.000 -6.749) 6.749 3.940 ( 0.000 0.000 55.904) 55.904 6.707 ( 0.000 0.000 -44.340) 44.340 7.889 ( 0.000 0.000 -3.555) 3.555 7.889 ( 0.000 0.000 -3.555) 3.555 11.032 ( 0.000 0.000 6.265) 6.265 12.563 ( -0.000 0.000 -1.381) 1.381 12.563 ( 0.000 0.000 -1.381) 1.381 12.990 ( 0.000 0.000 1.677) 1.677 12.990 ( 0.000 -0.000 1.677) 1.677 14.586 ( 0.000 -0.000 0.877) 0.877 16.259 ( -0.000 0.000 4.100) 4.100 ======================= Grid point 814 (134/213) ======================= q-point: ( 0.06 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 1.181 0.682 27.261) 27.295 2.563 ( 8.701 5.023 17.192) 19.913 3.787 ( 1.179 0.680 -0.680) 1.522 3.820 ( 0.629 0.363 21.230) 21.242 4.415 ( 27.556 15.910 15.857) 35.551 6.503 ( -13.512 -7.801 -34.126) 37.524 7.998 ( 7.745 4.472 -4.766) 10.134 8.192 ( 23.803 13.743 -5.352) 28.001 10.986 ( -3.742 -2.160 6.254) 7.602 12.346 ( -18.929 -10.929 7.640) 23.155 12.574 ( 0.719 0.415 -1.523) 1.735 12.762 ( -11.777 -6.799 -4.245) 14.246 12.963 ( -2.046 -1.182 1.835) 2.992 14.925 ( 21.649 12.499 2.247) 25.099 16.213 ( -3.516 -2.030 -0.453) 4.085 ======================= Grid point 815 (135/213) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 13.446 7.763 21.587) 26.591 2.744 ( 6.618 3.821 4.815) 9.032 3.869 ( 2.448 1.414 5.656) 6.323 3.930 ( 11.031 6.369 8.405) 15.260 5.127 ( 33.065 19.090 11.312) 39.820 6.239 ( -7.439 -4.295 -18.361) 20.271 8.241 ( 13.171 7.604 -5.446) 16.155 8.841 ( 30.406 17.555 -2.593) 35.206 10.877 ( -5.173 -2.987 5.326) 8.003 11.856 ( -20.222 -11.675 16.319) 28.488 12.518 ( -10.485 -6.054 -14.503) 18.893 12.595 ( 1.060 0.612 -1.531) 1.960 12.897 ( -3.601 -2.079 1.792) 4.528 15.350 ( 13.088 7.556 13.816) 20.476 16.134 ( -2.547 -1.470 -12.646) 12.984 ======================= Grid point 816 (136/213) ======================= q-point: ( 0.19 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.871 ( 4.707 2.717 -3.933) 6.709 2.878 ( 21.211 12.246 10.072) 26.483 3.903 ( 0.705 0.407 -11.260) 11.289 4.266 ( 17.086 9.865 13.230) 23.755 5.886 ( 30.128 17.394 7.710) 35.633 6.213 ( 6.891 3.979 -0.518) 7.974 8.598 ( 17.506 10.107 -5.372) 20.916 9.510 ( 25.118 14.502 3.983) 29.276 10.775 ( -3.084 -1.781 2.604) 4.411 11.487 ( -10.188 -5.882 14.329) 18.540 12.271 ( -10.593 -6.116 -19.750) 23.231 12.616 ( 0.496 0.286 -1.126) 1.263 12.803 ( -4.197 -2.423 1.341) 5.028 15.516 ( 2.158 1.246 23.551) 23.683 16.095 ( -1.650 -0.953 -20.810) 20.897 ======================= Grid point 817 (137/213) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( 4.068 2.348 -7.367) 8.737 3.336 ( 14.561 8.407 -1.789) 16.908 3.967 ( 7.997 4.617 -18.752) 20.903 4.679 ( 18.032 10.411 12.767) 24.424 6.293 ( 11.483 6.630 3.076) 13.611 6.724 ( 29.532 17.050 14.148) 36.919 9.037 ( 20.151 11.634 -4.632) 23.725 9.849 ( 2.125 1.227 12.033) 12.281 10.768 ( 2.944 1.700 -0.807) 3.494 11.494 ( 12.255 7.076 4.570) 14.871 12.041 ( -8.945 -5.164 -18.725) 21.385 12.587 ( -3.716 -2.145 0.795) 4.364 12.734 ( -1.049 -0.606 -0.510) 1.314 15.491 ( -3.758 -2.169 20.142) 20.604 16.020 ( -5.337 -3.081 -16.702) 17.803 ======================= Grid point 818 (138/213) ======================= q-point: ( 0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.059 ( 3.417 1.973 -8.105) 9.015 3.455 ( -1.727 -0.997 -12.833) 12.987 4.335 ( 20.425 11.792 -13.837) 27.344 5.074 ( 15.731 9.082 9.997) 20.734 6.591 ( 14.591 8.424 8.064) 18.678 7.348 ( 23.482 13.557 11.727) 29.542 9.510 ( 20.317 11.730 -3.536) 23.725 9.703 ( -11.054 -6.382 11.394) 17.110 10.897 ( 7.695 4.443 -2.044) 9.117 11.759 ( -3.074 -1.775 -14.419) 14.850 12.073 ( 22.104 12.762 0.480) 25.528 12.463 ( -6.363 -3.674 1.385) 7.477 12.739 ( 0.786 0.454 -0.856) 1.248 15.356 ( -7.621 -4.400 11.249) 14.282 15.843 ( -9.877 -5.702 -8.720) 14.356 ======================= Grid point 819 (139/213) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( 2.177 1.257 -7.668) 8.070 3.362 ( -5.297 -3.058 -13.225) 14.571 4.762 ( 14.795 8.542 -7.682) 18.732 5.394 ( 11.832 6.831 6.666) 15.202 6.974 ( 18.590 10.733 6.925) 22.556 7.782 ( 13.800 7.967 6.311) 17.139 9.450 ( -9.500 -5.485 6.421) 12.711 9.949 ( 17.126 9.888 -2.328) 19.913 11.053 ( 2.780 1.605 -4.880) 5.842 11.700 ( 3.243 1.872 -6.303) 7.331 12.313 ( -6.236 -3.601 0.776) 7.243 12.644 ( 22.411 12.939 2.370) 25.986 12.756 ( 0.606 0.350 0.061) 0.703 15.170 ( -7.314 -4.223 2.373) 8.773 15.568 ( -13.858 -8.001 -2.010) 16.127 ======================= Grid point 820 (140/213) ======================= q-point: ( 0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.155 ( 0.356 0.205 -6.613) 6.626 3.230 ( -5.923 -3.420 -9.191) 11.457 4.981 ( 4.017 2.319 0.875) 4.721 5.616 ( 7.365 4.252 3.454) 9.179 7.431 ( 20.158 11.639 1.580) 23.331 7.985 ( 3.928 2.268 -0.946) 4.633 9.302 ( -2.875 -1.660 0.516) 3.360 10.267 ( 9.650 5.572 -0.953) 11.184 10.978 ( -7.060 -4.076 -4.747) 9.434 11.953 ( 15.652 9.037 2.138) 18.199 12.194 ( -3.635 -2.099 -0.454) 4.222 12.763 ( -0.100 -0.058 1.325) 1.330 12.986 ( 5.616 3.242 3.909) 7.571 15.092 ( 0.645 0.372 3.471) 3.550 15.217 ( -14.684 -8.478 -5.181) 17.729 ======================= Grid point 821 (141/213) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( -5.582 -3.223 -3.860) 7.513 3.138 ( -1.834 -1.059 -5.087) 5.510 4.958 ( -5.536 -3.196 7.178) 9.612 5.733 ( 2.749 1.587 0.600) 3.230 7.844 ( 12.817 7.400 0.214) 14.801 7.981 ( -2.424 -1.399 -10.601) 10.964 9.329 ( 5.170 2.985 -5.924) 8.410 10.365 ( -1.524 -0.880 0.580) 1.853 10.819 ( -5.616 -3.242 1.049) 6.569 12.166 ( 1.458 0.842 -2.072) 2.670 12.236 ( 3.807 2.198 2.187) 4.910 12.751 ( -0.937 -0.541 2.533) 2.754 12.960 ( -3.146 -1.816 6.189) 7.177 14.789 ( -17.006 -9.818 10.346) 22.196 15.333 ( 14.461 8.349 -11.447) 20.245 ======================= Grid point 823 (142/213) ======================= q-point: (-0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.979 ( -4.381 -2.529 1.284) 5.219 3.069 ( -4.123 -2.381 -3.053) 5.656 4.745 ( -12.482 -7.207 8.804) 16.890 5.742 ( -1.984 -1.146 -1.765) 2.893 7.747 ( -12.248 -7.071 -8.752) 16.632 8.126 ( 5.931 3.424 -7.426) 10.102 9.518 ( 10.378 5.992 -10.040) 15.633 10.204 ( -11.874 -6.855 1.583) 13.802 10.742 ( -1.248 -0.721 5.888) 6.062 12.018 ( -18.555 -10.712 0.293) 21.427 12.253 ( 5.559 3.210 -3.175) 7.162 12.722 ( -1.483 -0.856 3.331) 3.746 12.947 ( -2.337 -1.349 4.954) 5.641 14.489 ( -6.479 -3.741 14.153) 16.009 15.705 ( 16.342 9.435 -11.235) 21.962 ======================= Grid point 824 (143/213) ======================= q-point: (-0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( -2.263 -1.307 5.609) 6.188 2.949 ( -6.208 -3.584 -0.353) 7.176 4.403 ( -16.586 -9.576 6.288) 20.158 5.641 ( -6.738 -3.890 -3.553) 8.553 7.403 ( -16.890 -9.752 -10.445) 22.124 8.125 ( -6.981 -4.031 -7.144) 10.772 9.776 ( 11.564 6.677 -7.175) 15.159 9.847 ( -18.334 -10.585 1.728) 21.241 10.716 ( -2.463 -1.422 7.920) 8.415 11.600 ( -14.369 -8.296 -0.261) 16.594 12.399 ( 6.642 3.835 -3.257) 8.333 12.687 ( -1.375 -0.794 3.437) 3.786 12.707 ( -17.315 -9.997 -2.128) 20.107 14.535 ( 8.926 5.153 19.833) 22.351 16.048 ( 12.863 7.427 -12.306) 19.288 ======================= Grid point 825 (144/213) ======================= q-point: (-0.31 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -7.713 -4.453 3.256) 9.483 2.878 ( 0.215 0.124 10.116) 10.119 4.006 ( -17.120 -9.884 0.605) 19.778 5.434 ( -11.070 -6.391 -4.830) 13.664 6.993 ( -18.184 -10.499 -8.894) 22.804 7.768 ( -23.970 -13.839 -5.401) 28.200 9.386 ( -21.097 -12.181 1.328) 24.397 10.031 ( 9.519 5.496 0.298) 10.996 10.618 ( -4.371 -2.523 8.440) 9.834 11.380 ( -7.221 -4.169 0.722) 8.370 12.297 ( -14.310 -8.262 -10.981) 19.839 12.539 ( 4.817 2.781 -2.026) 5.920 12.670 ( 0.401 0.232 2.271) 2.318 14.800 ( 12.408 7.164 22.583) 26.744 16.285 ( 7.471 4.313 -14.326) 16.723 ======================= Grid point 826 (145/213) ======================= q-point: (-0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( -8.160 -4.711 8.031) 12.381 2.894 ( 0.412 0.238 18.880) 18.886 3.653 ( -12.408 -7.164 -8.733) 16.779 5.138 ( -14.304 -8.259 -5.862) 17.527 6.577 ( -18.075 -10.436 -4.358) 21.321 7.066 ( -34.524 -19.932 -3.371) 40.007 8.898 ( -20.567 -11.874 0.678) 23.758 10.092 ( -8.334 -4.812 3.623) 10.283 10.585 ( 2.101 1.213 6.357) 6.804 11.231 ( -1.843 -1.064 9.509) 9.744 12.160 ( 1.776 1.025 -19.856) 19.962 12.588 ( 0.115 0.066 0.743) 0.754 12.735 ( 4.544 2.623 -0.522) 5.273 15.066 ( 10.157 5.864 23.685) 26.430 16.387 ( 1.323 0.764 -17.138) 17.206 ======================= Grid point 827 (146/213) ======================= q-point: (-0.19 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -6.951 -4.013 14.002) 16.139 2.850 ( -4.650 -2.685 29.708) 30.189 3.482 ( -2.169 -1.252 -15.495) 15.696 4.786 ( -15.842 -9.147 -6.937) 19.564 5.987 ( -36.696 -21.187 13.349) 44.426 6.448 ( -13.103 -7.565 -15.913) 21.958 8.458 ( -17.146 -9.899 -0.097) 19.799 9.629 ( -28.320 -16.351 -1.276) 32.726 10.691 ( 6.300 3.638 6.186) 9.549 11.401 ( 14.848 8.572 18.171) 24.983 12.291 ( 8.167 4.715 -20.705) 22.752 12.582 ( -0.455 -0.263 0.397) 0.658 12.839 ( 4.205 2.428 -0.231) 4.861 15.251 ( 5.250 3.031 22.983) 23.769 16.350 ( -4.215 -2.434 -19.524) 20.122 ======================= Grid point 828 (147/213) ======================= q-point: (-0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( -3.576 -2.065 20.396) 20.810 2.709 ( -6.801 -3.927 28.257) 29.328 3.506 ( 3.086 1.782 -4.198) 5.507 4.422 ( -15.322 -8.846 -8.031) 19.430 5.089 ( -37.853 -21.854 21.908) 48.892 6.347 ( 2.781 1.605 -23.618) 23.835 8.123 ( -11.624 -6.711 -1.033) 13.462 8.918 ( -31.400 -18.129 -5.528) 36.677 10.850 ( 6.880 3.972 6.521) 10.278 11.839 ( 22.205 12.820 18.519) 31.628 12.500 ( 9.497 5.483 -14.909) 18.508 12.571 ( -0.414 -0.239 -0.421) 0.637 12.923 ( 2.990 1.726 0.583) 3.501 15.255 ( -6.628 -3.827 15.394) 17.192 16.239 ( -3.668 -2.118 -14.726) 15.322 ======================= Grid point 829 (148/213) ======================= q-point: (-0.06 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 544 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 1.682 0.971 25.035) 25.110 2.547 ( -7.361 -4.250 23.735) 25.211 3.617 ( 7.254 4.188 9.639) 12.770 4.096 ( -12.540 -7.240 -8.477) 16.778 4.330 ( -26.306 -15.188 31.775) 43.958 6.527 ( 11.053 6.382 -35.354) 37.588 7.929 ( -5.071 -2.927 -2.209) 6.258 8.246 ( -25.173 -14.534 -7.058) 29.912 10.983 ( 4.210 2.431 6.412) 8.046 12.358 ( 19.017 10.980 7.977) 23.363 12.564 ( -0.209 -0.121 -1.042) 1.069 12.740 ( 12.615 7.283 -3.974) 15.099 12.975 ( 1.476 0.852 1.266) 2.123 14.918 ( -20.382 -11.768 2.617) 23.680 16.225 ( 1.789 1.033 -1.137) 2.358 ======================= Grid point 831 (149/213) ======================= q-point: ( 0.06 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 7.859 4.119 22.557) 24.239 2.690 ( 5.896 7.199 17.669) 19.969 3.602 ( 6.503 -7.024 5.149) 10.869 4.185 ( -4.917 21.476 0.543) 22.038 4.890 ( 21.449 31.469 16.938) 41.680 6.333 ( -7.713 -6.368 -24.536) 26.496 8.111 ( 10.532 8.923 -3.264) 14.184 8.690 ( 14.589 31.470 -5.231) 35.079 10.900 ( -2.645 -6.172 6.137) 9.097 11.981 ( -12.813 -22.677 16.046) 30.593 12.567 ( -4.467 -9.493 -11.676) 15.697 12.583 ( 0.725 -0.670 -1.700) 1.966 12.932 ( -2.361 -2.164 1.252) 3.439 15.229 ( 10.177 12.540 10.783) 19.419 16.186 ( -3.023 0.809 -10.119) 10.592 ======================= Grid point 832 (150/213) ======================= q-point: ( 0.12 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( 17.623 8.903 12.090) 23.152 2.862 ( 4.939 8.300 7.201) 12.047 3.678 ( 10.668 -8.996 -0.822) 13.979 4.380 ( 0.057 25.860 2.246) 25.957 5.612 ( 25.652 28.496 11.618) 40.063 6.222 ( -2.068 3.714 -10.206) 11.056 8.441 ( 14.517 13.096 -4.496) 20.062 9.303 ( 20.272 26.203 0.360) 33.131 10.791 ( -2.606 -5.202 4.377) 7.280 11.571 ( -10.757 -15.086 16.779) 24.997 12.351 ( -7.797 -9.814 -18.687) 22.501 12.613 ( 1.128 1.196 -1.039) 1.945 12.858 ( -3.751 -1.784 1.243) 4.335 15.437 ( 6.437 -0.186 21.612) 22.551 16.150 ( -3.634 2.868 -19.402) 19.947 ======================= Grid point 833 (151/213) ======================= q-point: ( 0.19 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( 5.630 5.824 -4.970) 9.504 3.138 ( 16.808 11.435 5.994) 21.194 3.784 ( 11.607 -5.811 -11.054) 17.049 4.695 ( 5.005 27.233 5.564) 28.243 6.203 ( 10.967 12.992 0.480) 17.009 6.450 ( 20.901 20.008 11.211) 31.030 8.865 ( 16.822 16.901 -4.649) 24.295 9.791 ( 9.826 11.042 8.634) 17.117 10.734 ( 1.025 -1.852 1.037) 2.357 11.394 ( 3.374 -1.383 9.418) 10.099 12.117 ( -8.123 -9.011 -20.196) 23.560 12.634 ( -1.029 1.633 -0.305) 1.954 12.778 ( -3.731 -0.046 0.543) 3.771 15.469 ( 1.468 -5.833 23.050) 23.822 16.089 ( -5.529 -0.596 -19.428) 20.209 ======================= Grid point 834 (152/213) ======================= q-point: ( 0.25 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.062 ( 1.590 6.635 -7.213) 9.928 3.408 ( 5.991 -0.882 -5.063) 7.893 4.075 ( 21.009 8.385 -13.666) 26.428 5.066 ( 6.382 25.699 6.888) 27.361 6.472 ( 10.026 11.114 5.177) 15.838 7.071 ( 24.457 16.655 12.311) 32.048 9.346 ( 17.187 19.338 -3.910) 26.166 9.806 ( -7.765 -5.360 12.248) 15.461 10.803 ( 6.608 1.779 -1.266) 6.959 11.690 ( 17.887 11.983 -1.114) 21.559 11.909 ( -2.715 -7.746 -14.025) 16.251 12.585 ( -6.461 2.536 1.345) 7.070 12.755 ( -0.655 2.542 -0.844) 2.757 15.385 ( -2.852 -8.386 17.244) 19.386 15.935 ( -8.392 -5.897 -13.778) 17.176 ======================= Grid point 835 (153/213) ======================= q-point: ( 0.31 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 0.054 4.986 -7.193) 8.752 3.415 ( -1.819 -0.887 -9.553) 9.765 4.549 ( 19.885 9.478 -10.508) 24.406 5.405 ( 4.351 22.688 5.668) 23.787 6.796 ( 14.358 11.762 7.443) 19.998 7.576 ( 18.607 8.756 8.394) 22.211 9.558 ( -10.388 -7.407 8.213) 15.173 9.827 ( 14.813 19.581 -2.476) 24.678 10.974 ( 8.435 3.067 -2.967) 9.453 11.678 ( -3.739 -5.980 -11.542) 13.526 12.273 ( 19.187 6.079 1.511) 20.184 12.529 ( -1.418 10.944 1.921) 11.201 12.780 ( -0.564 3.734 -0.463) 3.804 15.215 ( -5.539 -9.606 8.588) 14.025 15.686 ( -10.948 -10.272 -6.817) 16.488 ======================= Grid point 836 (154/213) ======================= q-point: ( 0.38 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.154 ( -1.451 0.597 -5.355) 5.580 3.368 ( -5.751 5.498 -8.945) 11.971 4.885 ( 10.433 3.762 -3.287) 11.568 5.661 ( 0.954 18.905 3.489) 19.248 7.204 ( 18.689 11.779 3.989) 22.448 7.879 ( 10.240 1.788 2.193) 10.623 9.351 ( -6.004 -3.984 2.911) 7.772 10.227 ( 9.160 17.383 -1.232) 19.687 11.032 ( -3.448 -3.578 -6.040) 7.821 11.709 ( 12.418 -1.429 -1.274) 12.565 12.344 ( -5.346 7.372 1.193) 9.184 12.801 ( -1.615 4.245 0.479) 4.567 12.862 ( 13.542 8.048 3.293) 16.093 15.055 ( -0.996 -7.135 1.728) 7.409 15.357 ( -13.302 -13.018 -2.528) 18.783 ======================= Grid point 837 (155/213) ======================= q-point: ( 0.44 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( -3.215 -1.928 -1.589) 4.072 3.326 ( -8.373 9.846 -7.463) 14.925 4.980 ( 0.001 -2.214 4.461) 4.980 5.814 ( -2.700 14.878 1.303) 15.177 7.639 ( 18.127 8.384 -0.398) 19.976 7.972 ( 1.667 -3.120 -5.372) 6.432 9.291 ( 1.178 0.836 -3.145) 3.461 10.461 ( -0.839 13.471 0.266) 13.500 10.867 ( -6.434 -7.120 -2.202) 9.846 11.920 ( 11.602 -6.383 0.492) 13.251 12.416 ( -0.529 18.271 2.094) 18.398 12.802 ( -3.113 3.693 1.840) 5.169 12.976 ( -1.795 -3.833 4.628) 6.271 14.941 ( -13.302 -13.997 11.687) 22.571 15.145 ( 10.737 -0.214 -13.652) 17.369 ======================= Grid point 838 (156/213) ======================= q-point: (-0.50 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( -4.265 -0.988 2.837) 5.217 3.263 ( -10.616 10.178 -5.774) 15.799 4.859 ( -8.385 -6.454 8.241) 13.411 5.864 ( -6.493 10.989 -0.607) 12.778 7.827 ( -4.394 -7.341 -3.625) 9.292 8.007 ( 9.508 2.297 -10.143) 14.091 9.403 ( 8.132 4.167 -8.693) 12.612 10.437 ( -14.137 7.267 1.207) 15.941 10.740 ( -0.721 -3.877 3.642) 5.368 11.948 ( 2.387 -13.140 -0.672) 13.372 12.489 ( -13.659 12.149 -0.667) 18.292 12.775 ( -2.893 3.001 3.258) 5.291 12.930 ( 3.176 0.059 6.226) 6.990 14.572 ( -11.044 -11.194 11.316) 19.374 15.454 ( 19.547 3.334 -11.010) 22.681 ======================= Grid point 839 (157/213) ======================= q-point: (-0.44 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( -3.968 1.112 6.686) 7.854 3.158 ( -12.670 9.100 -3.713) 16.035 4.581 ( -14.340 -8.905 7.456) 18.454 5.808 ( -10.574 7.295 -2.153) 13.025 7.564 ( -13.301 -10.717 -9.155) 19.380 8.116 ( 2.157 -4.563 -7.646) 9.162 9.621 ( 11.530 3.913 -9.207) 15.265 10.158 ( -21.836 1.394 1.621) 21.941 10.732 ( -0.049 0.294 6.352) 6.359 11.708 ( -10.163 -15.338 -0.134) 18.400 12.407 ( -3.845 5.964 -1.374) 7.228 12.742 ( -4.249 2.828 3.166) 6.006 12.902 ( -9.942 -1.445 0.344) 10.053 14.444 ( 4.398 -0.403 17.278) 17.833 15.821 ( 18.592 2.079 -11.624) 22.025 ======================= Grid point 840 (158/213) ======================= q-point: (-0.38 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( -2.517 3.696 9.917) 10.879 3.008 ( -14.216 7.761 -1.262) 16.246 4.207 ( -17.326 -9.687 3.302) 20.123 5.644 ( -14.696 3.666 -3.360) 15.515 7.186 ( -16.762 -11.531 -9.007) 22.250 7.947 ( -12.349 -13.361 -6.342) 19.267 9.718 ( -23.279 -2.583 0.865) 23.438 9.881 ( 9.822 2.987 -2.722) 10.621 10.682 ( -5.171 -1.599 7.328) 9.110 11.461 ( -5.708 -4.063 -1.074) 7.088 12.346 ( -6.055 -11.159 -2.989) 13.043 12.652 ( -9.234 5.815 -3.555) 11.476 12.721 ( -4.942 3.616 1.413) 6.285 14.652 ( 12.881 6.689 21.389) 25.848 16.116 ( 14.165 -0.468 -13.202) 19.369 ======================= Grid point 841 (159/213) ======================= q-point: (-0.31 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.826 ( -15.193 7.141 2.708) 17.005 2.933 ( -1.178 5.711 13.847) 15.025 3.817 ( -15.967 -8.630 -3.630) 18.510 5.376 ( -18.087 -0.108 -4.421) 18.620 6.776 ( -17.242 -10.779 -6.586) 21.374 7.420 ( -28.124 -19.744 -2.813) 34.477 9.234 ( -26.632 -3.480 0.431) 26.862 10.072 ( 6.740 -1.609 4.052) 8.027 10.594 ( -2.221 0.405 6.360) 6.749 11.328 ( -9.412 -0.594 3.564) 10.081 12.116 ( -1.394 -8.028 -14.786) 16.883 12.632 ( -2.900 4.167 -0.213) 5.081 12.726 ( 0.454 4.799 -0.373) 4.835 14.949 ( 11.735 7.922 23.093) 27.088 16.294 ( 8.229 -3.105 -15.596) 17.905 ======================= Grid point 842 (160/213) ======================= q-point: (-0.25 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( -14.830 6.713 7.209) 17.804 2.950 ( -4.886 5.087 23.771) 24.795 3.536 ( -7.437 -3.890 -13.359) 15.777 5.024 ( -19.746 -4.335 -5.408) 20.927 6.357 ( -22.418 -11.217 2.326) 25.176 6.683 ( -29.073 -16.598 -4.993) 33.847 8.758 ( -24.148 -2.510 -0.582) 24.285 9.931 ( -18.368 -9.238 2.989) 20.777 10.631 ( 3.858 2.977 5.302) 7.201 11.262 ( 5.207 3.118 12.998) 14.345 12.163 ( 8.891 -0.406 -20.785) 22.610 12.614 ( -2.296 1.917 0.426) 3.021 12.801 ( 2.941 3.012 -0.457) 4.234 15.194 ( 7.502 7.068 23.678) 25.824 16.337 ( 1.631 -5.290 -18.492) 19.303 ======================= Grid point 843 (161/213) ======================= q-point: (-0.19 0.06 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -12.593 6.288 14.166) 19.970 2.844 ( -9.633 1.302 24.575) 26.428 3.498 ( 1.264 3.959 -9.381) 10.261 4.616 ( -19.037 -9.474 -5.224) 21.896 5.636 ( -41.019 -10.947 15.478) 45.188 6.322 ( -4.032 -5.726 -15.941) 17.411 8.367 ( -19.304 0.430 -1.737) 19.387 9.357 ( -33.221 -9.296 -1.957) 34.552 10.759 ( 6.876 2.782 5.763) 9.393 11.542 ( 19.905 4.678 18.493) 27.570 12.352 ( 11.396 1.525 -19.050) 22.251 12.595 ( -1.638 1.193 -0.279) 2.046 12.876 ( 3.460 0.701 0.413) 3.554 15.327 ( -0.182 4.780 21.540) 22.065 16.261 ( -2.865 -5.763 -19.271) 20.317 ======================= Grid point 848 (162/213) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 16.528 8.987 2.042) 18.924 3.047 ( 8.259 8.070 16.658) 20.269 3.554 ( 7.455 -1.464 -10.605) 13.045 4.903 ( 4.543 25.636 -2.067) 26.117 6.189 ( 10.087 24.764 5.306) 27.261 6.446 ( 4.943 21.916 -0.858) 22.483 8.773 ( 15.170 19.898 -3.035) 25.204 9.790 ( 7.025 19.671 4.941) 21.465 10.690 ( 0.547 -4.391 3.463) 5.619 11.328 ( -0.231 -6.882 12.464) 14.240 12.150 ( -6.816 -9.837 -20.653) 23.870 12.644 ( 1.924 1.972 -0.255) 2.767 12.826 ( -1.765 -1.400 0.361) 2.281 15.345 ( 3.858 -8.411 23.591) 25.341 16.206 ( -7.081 1.533 -19.451) 20.757 ======================= Grid point 849 (163/213) ======================= q-point: ( 0.19 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.093 ( 5.572 7.882 -6.122) 11.430 3.267 ( 9.261 1.637 8.082) 12.400 3.803 ( 18.457 8.599 -10.754) 23.027 5.268 ( 5.313 28.816 0.847) 29.314 6.471 ( 5.181 14.711 0.072) 15.596 6.907 ( 15.421 23.698 9.543) 29.840 9.271 ( 16.829 23.236 -3.348) 28.885 9.885 ( -6.017 -1.598 10.614) 12.305 10.710 ( 4.793 -0.419 0.562) 4.844 11.492 ( 16.207 10.714 4.442) 19.929 11.928 ( -7.801 -9.067 -18.577) 22.094 12.687 ( -0.861 3.765 0.642) 3.915 12.800 ( -1.114 2.191 -0.340) 2.481 15.290 ( 1.530 -11.928 21.574) 24.699 16.041 ( -10.123 -4.548 -16.881) 20.202 ======================= Grid point 850 (164/213) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.195 ( 0.072 4.140 -6.573) 7.768 3.401 ( 4.280 4.031 1.808) 6.152 4.281 ( 22.016 10.836 -10.755) 26.792 5.634 ( 2.443 29.726 1.746) 29.878 6.727 ( 8.219 14.064 4.127) 16.804 7.366 ( 15.898 12.583 7.601) 21.653 9.665 ( -10.548 -7.732 8.662) 15.687 9.796 ( 15.025 24.838 -2.728) 29.157 10.846 ( 9.079 2.811 -1.497) 9.621 11.698 ( -6.488 -10.252 -13.260) 17.973 11.984 ( 21.823 13.770 1.645) 25.856 12.694 ( -3.828 8.159 1.921) 9.215 12.835 ( 0.044 5.500 -0.868) 5.568 15.158 ( -1.533 -14.196 16.503) 21.823 15.773 ( -11.904 -10.371 -12.936) 20.411 ======================= Grid point 851 (165/213) ======================= q-point: ( 0.31 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( -1.934 1.351 -2.955) 3.781 3.505 ( -0.792 10.273 -2.090) 10.513 4.702 ( 15.726 5.540 -6.535) 17.908 5.926 ( -2.487 28.154 0.840) 28.276 7.046 ( 13.164 12.822 4.430) 18.903 7.694 ( 12.665 3.239 3.185) 13.455 9.430 ( -8.151 -4.769 4.028) 10.267 10.261 ( 10.641 22.162 -1.352) 24.622 11.016 ( 4.119 1.253 -4.589) 6.292 11.545 ( 1.812 -5.964 -5.176) 8.102 12.390 ( 10.226 6.244 1.901) 12.132 12.793 ( 4.155 13.649 2.868) 14.553 12.891 ( -1.366 7.501 -0.162) 7.626 14.977 ( -1.718 -14.091 9.419) 17.035 15.433 ( -12.511 -14.770 -8.428) 21.111 ======================= Grid point 852 (166/213) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.167 ( -3.608 1.493 1.436) 4.160 3.571 ( -5.607 13.537 -3.981) 15.183 4.912 ( 5.923 -1.005 1.038) 6.097 6.107 ( -7.101 24.551 -0.055) 25.558 7.424 ( 16.286 9.646 0.492) 18.935 7.864 ( 6.749 -2.866 -2.545) 7.761 9.311 ( -2.781 0.428 -0.971) 2.977 10.580 ( 4.970 13.340 -0.319) 14.240 10.944 ( -8.809 -1.456 -4.250) 9.888 11.675 ( 12.110 -0.827 0.616) 12.154 12.552 ( 3.539 10.465 3.454) 11.575 12.925 ( -3.914 7.860 0.764) 8.814 12.975 ( 0.665 4.908 3.876) 6.290 14.878 ( 4.727 -11.230 8.157) 14.663 15.067 ( -9.890 -14.987 -10.085) 20.594 ======================= Grid point 853 (167/213) ======================= q-point: ( 0.44 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.112 ( -4.883 2.585 5.445) 7.757 3.577 ( -10.044 14.637 -4.353) 18.278 4.899 ( -3.040 -5.632 6.443) 9.081 6.176 ( -10.686 20.273 -0.508) 22.922 7.729 ( 9.229 -0.576 -0.298) 9.252 7.897 ( 3.665 -2.913 -10.755) 11.730 9.341 ( 3.266 4.131 -6.141) 8.090 10.674 ( 1.986 -7.417 0.935) 7.735 10.803 ( -13.674 15.362 0.584) 20.575 11.797 ( 3.867 -5.574 0.454) 6.799 12.773 ( 8.115 2.400 6.035) 10.394 12.846 ( -12.961 10.737 1.753) 16.922 12.950 ( -4.915 6.000 2.207) 8.064 14.625 ( -10.688 -16.843 9.128) 21.937 15.117 ( 18.681 -3.120 -11.007) 21.906 ======================= Grid point 855 (168/213) ======================= q-point: (-0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( -5.190 3.917 8.237) 10.494 3.515 ( -13.709 14.152 -3.482) 20.008 4.713 ( -10.233 -7.662 7.051) 14.599 6.143 ( -14.072 15.995 -0.781) 21.318 7.643 ( -7.708 -10.239 -5.529) 13.958 7.995 ( 6.021 -3.686 -9.705) 12.001 9.483 ( 7.866 3.384 -8.677) 12.191 10.537 ( -12.763 -0.857 1.607) 12.892 10.766 ( -5.258 9.571 3.428) 11.446 11.684 ( -5.460 -12.522 0.470) 13.669 12.582 ( -10.430 -2.936 3.029) 11.251 12.895 ( -7.301 7.702 1.920) 10.785 13.025 ( -1.218 9.715 0.865) 9.829 14.372 ( -0.679 -7.901 13.779) 15.899 15.459 ( 22.302 -2.796 -11.049) 25.045 ======================= Grid point 856 (169/213) ======================= q-point: (-0.44 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( -4.125 5.412 9.097) 11.361 3.388 ( -16.179 12.686 -1.538) 20.617 4.409 ( -15.651 -7.423 3.660) 17.704 6.005 ( -17.777 11.423 -1.062) 21.157 7.339 ( -13.967 -11.236 -7.128) 19.291 7.950 ( -3.387 -11.522 -7.289) 14.048 9.662 ( 10.593 -0.015 -4.992) 11.710 10.214 ( -25.278 3.249 0.656) 25.494 10.765 ( -4.451 2.940 4.152) 6.759 11.476 ( -2.964 -6.836 -0.845) 7.498 12.389 ( -8.980 -6.665 1.459) 11.278 12.830 ( -7.193 5.104 1.961) 9.036 12.943 ( -12.648 4.682 -3.916) 14.044 14.485 ( 13.013 4.686 19.567) 23.962 15.794 ( 19.871 -4.470 -12.350) 23.819 ======================= Grid point 857 (170/213) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( -2.424 6.783 7.238) 10.212 3.218 ( -16.891 11.338 2.329) 20.476 4.043 ( -18.444 -5.499 -1.735) 19.324 5.752 ( -21.458 5.840 -1.667) 22.301 6.962 ( -16.445 -10.363 -5.832) 20.294 7.628 ( -17.262 -16.968 -3.042) 24.396 9.709 ( -24.067 0.977 0.888) 24.103 9.890 ( 6.019 -2.017 1.075) 6.439 10.673 ( -6.108 1.146 4.151) 7.474 11.462 ( -1.358 3.996 -1.999) 4.670 12.104 ( -10.249 -11.360 -5.446) 16.241 12.756 ( -6.118 3.455 0.945) 7.089 12.821 ( -6.068 4.880 -2.464) 8.168 14.808 ( 14.374 8.929 21.750) 27.557 16.044 ( 14.963 -6.133 -14.264) 21.563 ======================= Grid point 858 (171/213) ======================= q-point: (-0.31 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( -13.603 7.847 -2.898) 15.970 3.108 ( -5.659 10.022 16.699) 20.281 3.696 ( -15.700 -1.841 -8.463) 17.931 5.379 ( -24.075 -1.312 -2.546) 24.245 6.582 ( -16.512 -8.063 -3.348) 18.678 7.050 ( -29.079 -14.944 2.632) 32.800 9.222 ( -29.141 1.575 -1.480) 29.221 9.989 ( 3.276 -5.587 7.460) 9.880 10.633 ( -0.838 3.194 3.278) 4.653 11.363 ( -12.335 4.113 5.221) 14.012 11.992 ( 7.201 -4.481 -17.615) 19.551 12.692 ( -4.246 1.739 0.470) 4.612 12.805 ( -0.594 2.054 -0.784) 2.277 15.120 ( 10.648 9.027 22.885) 26.807 16.184 ( 8.726 -7.109 -16.738) 20.170 ======================= Grid point 866 (172/213) ======================= q-point: ( 0.19 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( 5.608 -1.300 -0.637) 5.791 3.371 ( 9.289 10.211 6.815) 15.394 4.052 ( 16.611 14.298 -8.180) 23.394 5.805 ( 10.976 24.042 -0.157) 26.430 6.792 ( 2.671 17.102 -1.558) 17.379 7.356 ( 2.993 20.509 3.055) 20.950 9.729 ( 4.731 8.210 4.225) 10.375 9.821 ( 1.625 10.338 0.385) 10.472 10.732 ( 7.085 3.038 0.760) 7.746 11.601 ( 6.498 -6.336 -4.934) 10.330 11.926 ( 1.680 13.804 -5.369) 14.906 12.783 ( 1.903 5.726 1.474) 6.211 12.869 ( 2.719 5.016 -1.541) 5.910 14.998 ( 1.138 -17.012 20.584) 26.728 15.901 ( -14.017 -9.471 -14.915) 22.553 ======================= Grid point 867 (173/213) ======================= q-point: ( 0.25 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.213 ( 1.968 -0.055 1.134) 2.272 3.602 ( 3.814 13.509 4.641) 14.784 4.475 ( 17.189 8.166 -7.452) 20.438 6.206 ( 5.245 26.311 -0.611) 26.835 7.020 ( 5.567 14.810 1.241) 15.871 7.573 ( 5.653 8.272 0.903) 10.060 9.531 ( -8.864 -5.065 3.498) 10.791 10.283 ( 12.177 21.386 -1.699) 24.668 10.928 ( 9.343 6.052 -1.828) 11.281 11.497 ( -2.654 -8.259 -6.285) 10.712 12.239 ( 12.621 10.967 1.939) 16.832 12.892 ( 1.848 10.856 2.249) 11.239 12.982 ( 1.245 9.531 -1.206) 9.688 14.825 ( 0.004 -18.734 16.491) 24.959 15.524 ( -15.238 -14.367 -12.890) 24.592 ======================= Grid point 868 (174/213) ======================= q-point: ( 0.31 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.231 ( -1.046 2.070 4.441) 5.010 3.774 ( -0.801 15.411 2.494) 15.632 4.764 ( 10.460 0.613 -1.890) 10.647 6.483 ( -4.069 26.421 -2.348) 26.835 7.291 ( 10.566 11.194 0.576) 15.404 7.718 ( 6.431 -0.452 -2.376) 6.871 9.388 ( -4.881 0.866 0.236) 4.963 10.557 ( 4.699 1.645 -2.619) 5.626 11.104 ( -0.799 11.926 -2.687) 12.251 11.502 ( 8.222 2.597 0.463) 8.635 12.490 ( 8.595 2.435 3.341) 9.537 13.054 ( 1.384 12.322 2.600) 12.669 13.088 ( -1.807 12.659 0.613) 12.802 14.662 ( 3.425 -16.969 10.896) 20.455 15.105 ( -13.838 -17.762 -11.000) 25.059 ======================= Grid point 869 (175/213) ======================= q-point: ( 0.38 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.220 ( -3.404 3.585 7.697) 9.148 3.874 ( -6.028 16.152 0.701) 17.255 4.850 ( 2.488 -5.096 4.319) 7.128 6.598 ( -11.057 23.598 -2.224) 26.155 7.572 ( 10.358 4.755 -2.828) 11.743 7.784 ( 4.742 -4.539 -6.656) 9.348 9.376 ( -1.058 5.973 -3.218) 6.867 10.528 ( 2.319 -13.053 -1.640) 13.359 11.177 ( -8.647 18.820 0.462) 20.716 11.701 ( 6.306 3.635 1.790) 7.495 12.611 ( 7.230 -5.585 5.319) 10.572 13.122 ( -5.970 11.863 2.211) 13.463 13.171 ( -5.943 15.480 2.752) 16.808 14.576 ( -1.851 -18.467 10.070) 21.115 14.799 ( 5.911 -11.967 -13.404) 18.916 ======================= Grid point 870 (176/213) ======================= q-point: (-0.56 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.188 ( -4.776 4.431 9.682) 11.670 3.881 ( -11.246 14.822 0.299) 18.608 4.769 ( -4.249 -6.831 6.262) 10.194 6.586 ( -15.250 19.720 -1.258) 24.961 7.633 ( -1.838 -6.973 -3.371) 7.960 7.853 ( 6.499 -3.017 -11.066) 13.183 9.441 ( 1.403 5.216 -6.071) 8.126 10.476 ( 5.914 -9.797 0.736) 11.468 11.153 ( -15.081 16.878 1.508) 22.684 11.700 ( -6.423 -4.018 1.866) 7.803 12.601 ( 0.821 -9.999 5.797) 11.587 13.111 ( -7.820 8.926 2.256) 12.080 13.237 ( -6.412 19.297 0.548) 20.342 14.296 ( -3.388 -15.052 9.555) 18.148 15.013 ( 22.792 -7.127 -10.424) 26.056 ======================= Grid point 871 (177/213) ======================= q-point: (-0.50 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( -4.658 4.954 9.485) 11.671 3.781 ( -14.918 10.856 1.708) 18.529 4.584 ( -10.468 -4.077 2.801) 11.578 6.462 ( -19.028 14.650 -0.297) 24.017 7.443 ( -9.800 -9.166 -4.663) 14.206 7.865 ( 0.842 -8.786 -9.045) 12.638 9.519 ( 4.899 -0.068 -4.912) 6.938 10.491 ( -1.396 -1.683 -0.172) 2.193 11.006 ( -17.057 11.284 1.314) 20.493 11.486 ( -7.616 -6.268 1.416) 9.965 12.472 ( -6.264 -6.115 3.956) 9.606 13.030 ( -9.516 5.617 2.002) 11.230 13.213 ( -12.513 6.030 -3.683) 14.371 14.300 ( 11.827 1.632 16.925) 20.713 15.354 ( 23.655 -7.117 -11.700) 27.333 ======================= Grid point 872 (178/213) ======================= q-point: (-0.44 0.19 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( -2.928 5.523 6.408) 8.952 3.593 ( -15.903 5.762 3.844) 17.346 4.335 ( -16.555 1.533 -3.297) 16.949 6.210 ( -22.979 7.125 0.101) 24.058 7.137 ( -14.605 -8.479 -3.733) 17.296 7.698 ( -8.219 -11.819 -4.088) 14.965 9.623 ( 9.372 -3.643 0.371) 10.062 10.266 ( -24.275 1.782 -1.055) 24.364 10.836 ( -10.589 4.001 0.947) 11.359 11.443 ( 4.859 2.422 -3.306) 6.356 12.244 ( -13.706 -5.477 1.327) 14.820 12.908 ( -8.658 2.032 1.799) 9.073 13.014 ( -11.684 1.110 -3.147) 12.152 14.629 ( 16.677 9.302 19.533) 27.317 15.666 ( 20.384 -7.528 -13.259) 25.455 ======================= Grid point 883 (179/213) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.228 ( 3.502 1.531 7.569) 8.479 3.882 ( 6.465 13.679 5.983) 16.270 4.601 ( 9.414 4.480 -2.328) 10.682 6.653 ( 12.389 17.911 -1.527) 21.831 7.299 ( 2.017 12.464 -1.720) 12.742 7.703 ( -3.083 4.797 -5.868) 8.182 9.478 ( -4.455 -0.143 -0.878) 4.543 10.496 ( 1.294 -1.959 -2.816) 3.667 11.147 ( 11.949 15.823 -0.284) 19.830 11.443 ( 3.312 4.041 0.670) 5.268 12.404 ( 3.652 5.179 3.458) 7.219 13.100 ( 6.529 9.706 2.368) 11.935 13.223 ( 3.115 14.107 -2.401) 14.645 14.434 ( 0.909 -19.406 15.836) 25.064 15.206 ( -17.852 -17.218 -12.388) 27.724 ======================= Grid point 884 (180/213) ======================= q-point: ( 0.31 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( 0.224 2.801 9.682) 10.081 4.090 ( 0.371 15.639 5.622) 16.623 4.728 ( 5.078 -4.061 2.451) 6.949 6.946 ( -0.918 19.190 -4.108) 19.646 7.474 ( 7.211 6.618 -3.009) 10.240 7.692 ( 0.083 -1.884 -7.029) 7.277 9.472 ( -1.047 7.511 -1.484) 7.727 10.369 ( -2.013 -15.746 -2.879) 16.133 11.432 ( 1.003 16.083 0.773) 16.133 11.648 ( 8.494 11.625 2.938) 14.694 12.451 ( 2.643 -6.495 4.545) 8.357 13.304 ( 2.482 12.908 4.206) 13.801 13.390 ( -1.783 17.220 -0.655) 17.325 14.314 ( 7.243 -17.528 10.193) 21.531 14.734 ( -13.959 -19.037 -12.092) 26.523 ======================= Grid point 885 (181/213) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( -2.479 3.130 11.157) 11.850 4.189 ( -7.147 14.469 4.446) 16.740 4.718 ( 1.638 -7.601 5.967) 9.801 7.016 ( -11.252 17.358 -3.607) 20.998 7.597 ( 0.258 -2.077 -5.545) 5.927 7.705 ( 6.676 -3.281 -8.767) 11.497 9.539 ( -3.455 9.712 -2.998) 10.735 10.229 ( 6.771 -15.083 -0.840) 16.555 11.517 ( -8.215 13.418 1.561) 15.810 11.814 ( -3.984 7.103 3.184) 8.744 12.414 ( 6.184 -11.807 5.495) 14.417 13.369 ( -9.279 12.302 3.841) 15.881 13.540 ( -3.669 19.731 2.197) 20.189 14.184 ( -3.843 -19.797 5.180) 20.821 14.561 ( 16.569 -11.880 -10.445) 22.907 ======================= Grid point 887 (182/213) ======================= q-point: (-0.56 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( -3.762 2.762 10.749) 11.718 4.113 ( -13.444 6.395 5.343) 15.817 4.666 ( -1.935 -1.809 3.450) 4.350 6.918 ( -16.969 11.777 -2.391) 20.794 7.501 ( -5.733 -5.315 -3.949) 8.758 7.758 ( 3.093 -5.812 -9.982) 11.958 9.515 ( -4.104 1.104 -3.134) 5.280 10.333 ( 13.449 -3.210 -1.410) 13.899 11.420 ( -15.404 8.267 1.273) 17.529 11.645 ( -14.904 -1.288 3.095) 15.277 12.441 ( 4.071 -4.729 4.947) 7.963 13.272 ( -11.796 6.129 3.449) 13.733 13.504 ( -15.426 3.500 -3.842) 16.278 14.113 ( 10.794 0.629 13.176) 17.045 14.852 ( 24.918 -8.119 -11.123) 28.470 ======================= Grid point 901 (183/213) ======================= q-point: ( 0.31 0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.328 ( 0.977 1.393 12.007) 12.127 4.371 ( 5.515 11.276 6.637) 14.199 4.612 ( -2.525 -6.783 5.585) 9.142 7.229 ( 5.403 8.289 -5.356) 11.251 7.556 ( 2.599 2.619 -5.751) 6.832 7.644 ( -4.266 -3.242 -8.592) 10.126 9.675 ( 5.721 11.677 -1.587) 13.100 10.036 ( -7.903 -15.369 -1.446) 17.342 11.662 ( 3.862 6.376 1.732) 7.653 11.920 ( 7.469 13.361 4.122) 15.853 12.254 ( -6.361 -11.612 4.962) 14.139 13.549 ( 8.512 10.335 8.571) 15.897 13.765 ( -2.285 19.164 -2.678) 19.485 13.974 ( 6.284 -15.751 5.868) 17.945 14.370 ( -13.649 -15.698 -11.394) 23.718 ======================= Grid point 1084 (184/213) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 -0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 -0.000 0.000) 0.000 6.108 ( 0.000 0.000 -0.000) 0.000 7.852 ( -0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 11.095 ( 0.000 0.000 0.000) 0.000 12.549 ( 0.000 0.000 0.000) 0.000 12.549 ( 0.000 -0.000 0.000) 0.000 13.007 ( 0.000 0.000 0.000) 0.000 13.007 ( 0.000 -0.000 0.000) 0.000 14.596 ( 0.000 -0.000 0.000) 0.000 16.301 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1086 (185/213) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( -0.363 -0.209 -9.482) 9.491 2.683 ( 4.141 2.391 9.592) 10.718 3.790 ( -1.148 -0.663 -10.919) 10.999 3.895 ( 9.552 5.515 10.228) 15.042 4.818 ( 15.622 9.019 0.250) 18.040 6.034 ( -4.322 -2.495 0.560) 5.021 7.927 ( 6.483 3.743 -1.989) 7.746 8.155 ( 23.867 13.780 1.636) 27.608 11.048 ( -3.964 -2.289 -0.098) 4.578 12.434 ( -9.806 -5.662 0.656) 11.343 12.556 ( 0.549 0.317 -0.265) 0.687 12.703 ( -20.119 -11.616 -0.924) 23.250 12.985 ( -1.869 -1.079 0.325) 2.183 14.943 ( 23.613 13.633 -0.185) 27.267 16.218 ( -6.648 -3.838 0.317) 7.683 ======================= Grid point 1088 (186/213) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 1.248 0.721 -13.088) 13.167 2.844 ( 9.845 5.684 13.440) 17.603 3.679 ( -7.700 -4.445 -19.017) 20.993 4.188 ( 15.137 8.739 14.626) 22.790 5.372 ( 30.737 17.746 2.104) 35.554 5.997 ( 2.172 1.254 2.190) 3.329 8.148 ( 12.576 7.261 -3.411) 14.917 8.832 ( 32.593 18.818 2.233) 37.702 10.923 ( -6.416 -3.704 -0.757) 7.447 12.116 ( -16.959 -9.791 1.151) 19.616 12.269 ( -15.933 -9.199 -2.005) 18.507 12.573 ( 0.919 0.530 -0.628) 1.233 12.922 ( -3.500 -2.021 0.696) 4.101 15.464 ( 18.869 10.894 -3.765) 22.111 16.036 ( -8.001 -4.619 4.037) 10.082 ======================= Grid point 1090 (187/213) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( 3.357 1.938 -12.485) 13.073 3.130 ( 14.161 8.176 13.467) 21.183 3.492 ( -6.931 -4.001 -26.777) 27.947 4.564 ( 16.895 9.755 14.703) 24.429 6.119 ( 18.488 10.674 15.437) 26.345 6.177 ( 26.963 15.567 -5.013) 31.535 8.500 ( 17.625 10.176 -4.014) 20.743 9.574 ( 29.569 17.072 3.153) 34.289 10.778 ( -5.548 -3.203 -2.291) 6.803 11.708 ( -16.427 -9.484 -3.142) 19.226 11.984 ( -8.943 -5.163 1.407) 10.421 12.595 ( 0.851 0.491 -0.940) 1.360 12.827 ( -4.569 -2.638 0.972) 5.365 15.683 ( -2.797 -1.615 -21.043) 21.290 15.952 ( 3.500 2.021 20.831) 21.220 ======================= Grid point 1092 (188/213) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 4.612 2.663 -10.182) 11.491 3.256 ( -4.428 -2.557 -11.337) 12.437 3.616 ( 18.648 10.766 -9.700) 23.616 4.947 ( 15.845 9.148 12.754) 22.303 6.424 ( 14.540 8.395 8.989) 19.045 6.956 ( 32.152 18.563 8.569) 38.103 8.947 ( 20.742 11.976 -3.938) 24.273 10.043 ( 6.987 4.034 7.091) 10.741 10.706 ( 0.485 0.280 -5.146) 5.176 11.478 ( -1.772 -1.023 -11.041) 11.229 11.868 ( 0.557 0.321 6.529) 6.561 12.596 ( -1.611 -0.930 0.024) 1.861 12.729 ( -3.052 -1.762 0.018) 3.525 15.497 ( -10.746 -6.204 -18.537) 22.306 16.034 ( 1.001 0.578 17.151) 17.190 ======================= Grid point 1094 (189/213) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( 4.660 2.691 -7.467) 9.204 3.154 ( -3.632 -2.097 -16.216) 16.749 4.100 ( 21.761 12.564 -8.808) 26.627 5.281 ( 12.885 7.439 9.970) 17.910 6.786 ( 16.425 9.483 11.009) 21.930 7.593 ( 21.994 12.698 11.664) 27.946 9.436 ( 21.094 12.178 -3.501) 24.607 9.922 ( -12.710 -7.338 9.721) 17.604 10.797 ( 6.042 3.488 -7.975) 10.596 11.497 ( 1.013 0.585 -10.565) 10.629 12.135 ( 21.621 12.483 5.533) 25.571 12.497 ( -6.158 -3.555 2.026) 7.393 12.712 ( 0.826 0.477 -1.833) 2.067 15.219 ( -12.995 -7.503 -18.615) 23.910 15.977 ( -5.846 -3.375 15.727) 17.114 ======================= Grid point 1096 (190/213) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 3.678 2.124 -4.824) 6.427 3.091 ( -1.896 -1.095 -12.825) 13.011 4.574 ( 18.422 10.636 -10.129) 23.560 5.534 ( 8.861 5.116 6.831) 12.303 7.171 ( 16.726 9.657 11.940) 22.706 7.948 ( 8.782 5.070 9.706) 14.037 9.608 ( -12.961 -7.483 8.916) 17.420 9.895 ( 18.051 10.422 -2.855) 21.038 10.901 ( 1.187 0.685 -9.601) 9.698 11.619 ( 11.791 6.808 -2.199) 13.792 12.344 ( -6.730 -3.886 2.234) 8.086 12.677 ( 21.724 12.542 1.232) 25.114 12.739 ( 1.316 0.760 -1.780) 2.341 14.929 ( -10.766 -6.216 -19.057) 22.753 15.771 ( -11.758 -6.789 15.005) 20.236 ======================= Grid point 1098 (191/213) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( 2.007 1.159 -2.355) 3.304 3.062 ( -0.766 -0.442 -6.920) 6.976 4.915 ( 10.481 6.051 -7.048) 14.006 5.688 ( 4.452 2.571 3.480) 6.208 7.545 ( 15.250 8.805 9.465) 19.992 8.015 ( -2.474 -1.428 3.787) 4.744 9.364 ( -7.620 -4.399 5.516) 10.385 10.239 ( 10.978 6.338 -1.774) 12.799 10.866 ( -2.685 -1.550 -6.307) 7.028 11.998 ( 17.911 10.341 2.052) 20.784 12.205 ( -4.803 -2.773 1.560) 5.761 12.766 ( 0.869 0.502 -1.054) 1.456 13.011 ( 5.663 3.269 -1.208) 6.650 14.809 ( 2.090 1.207 -17.474) 17.640 15.449 ( -15.512 -8.956 14.292) 22.915 ======================= Grid point 1100 (192/213) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.739 ( 0.000 0.000 0.000) 0.000 7.828 ( -0.000 -0.000 -0.000) 0.000 7.880 ( 0.000 0.000 0.000) 0.000 9.273 ( 0.000 0.000 0.000) 0.000 10.371 ( 0.000 0.000 0.000) 0.000 10.829 ( 0.000 0.000 0.000) 0.000 12.145 ( 0.000 0.000 0.000) 0.000 12.259 ( 0.000 0.000 0.000) 0.000 12.776 ( 0.000 0.000 0.000) 0.000 13.023 ( 0.000 0.000 0.000) 0.000 14.951 ( -0.000 -0.000 0.000) 0.000 15.160 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1120 (193/213) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 1.162 2.013 0.000) 2.324 2.772 ( 4.157 7.200 0.000) 8.314 3.722 ( -3.726 -6.454 0.000) 7.452 4.105 ( 8.540 14.791 0.000) 17.079 5.185 ( 15.665 27.133 0.000) 31.330 5.990 ( -0.092 -0.160 0.000) 0.185 8.078 ( 6.500 11.259 0.000) 13.001 8.631 ( 18.054 31.270 0.000) 36.108 10.962 ( -3.478 -6.024 0.000) 6.956 12.215 ( -9.104 -15.769 0.000) 18.208 12.370 ( -10.310 -17.857 -0.000) 20.620 12.572 ( 0.580 1.005 0.000) 1.160 12.945 ( -1.632 -2.827 0.000) 3.264 15.340 ( 12.597 21.818 0.000) 25.193 16.084 ( -5.000 -8.660 -0.000) 10.000 ======================= Grid point 1122 (194/213) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 0.920 5.856 -8.522) 10.381 2.988 ( 11.197 9.306 8.813) 17.019 3.557 ( -6.283 -7.032 -12.750) 15.858 4.455 ( 12.394 17.506 7.977) 22.884 5.844 ( 26.378 28.076 3.269) 38.662 6.066 ( 5.766 6.077 1.058) 8.443 8.372 ( 12.060 15.004 -2.129) 19.367 9.313 ( 24.367 27.363 1.465) 36.669 10.827 ( -4.761 -5.485 -0.886) 7.317 11.843 ( -13.482 -16.387 -0.750) 21.233 12.059 ( -8.531 -10.722 0.044) 13.702 12.598 ( 0.613 1.813 -0.468) 1.970 12.875 ( -3.226 -2.426 0.490) 4.066 15.696 ( 6.060 10.454 -10.676) 16.124 15.914 ( -2.760 -7.219 10.702) 13.201 ======================= Grid point 1124 (195/213) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( 1.341 8.398 -8.914) 12.320 3.286 ( 4.809 5.727 8.255) 11.139 3.447 ( 6.328 2.117 -21.112) 22.142 4.856 ( 12.027 19.169 9.977) 24.731 6.291 ( 11.047 9.704 6.543) 16.094 6.607 ( 30.124 22.938 4.586) 38.139 8.784 ( 15.985 18.244 -3.077) 24.451 9.912 ( 16.182 14.021 3.879) 21.759 10.716 ( -2.443 -2.536 -2.837) 4.522 11.518 ( -6.526 -7.112 -5.643) 11.181 11.863 ( -3.671 -6.730 3.185) 8.301 12.625 ( -0.270 2.526 -0.559) 2.601 12.790 ( -4.415 -0.812 0.638) 4.534 15.624 ( -10.240 -4.499 -17.988) 21.182 15.963 ( 5.799 -1.600 17.341) 18.355 ======================= Grid point 1126 (196/213) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( 1.270 9.426 -6.655) 11.608 3.232 ( -5.428 1.009 -13.248) 14.353 3.847 ( 21.304 12.142 -7.243) 25.569 5.234 ( 8.881 19.255 9.003) 23.037 6.616 ( 14.342 10.575 8.598) 19.786 7.297 ( 26.346 14.576 9.461) 31.561 9.272 ( 17.312 20.406 -3.199) 26.950 10.019 ( -6.339 -6.502 8.132) 12.189 10.728 ( 4.324 1.628 -6.051) 7.614 11.500 ( 0.262 2.438 -12.782) 13.015 11.889 ( 14.245 2.748 7.790) 16.467 12.613 ( -5.100 3.308 1.385) 6.235 12.736 ( -1.760 2.351 -0.981) 3.097 15.364 ( -12.548 -7.437 -17.270) 22.606 15.971 ( -0.016 -6.969 15.332) 16.841 ======================= Grid point 1128 (197/213) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( 0.474 8.224 -3.934) 9.129 3.173 ( -4.902 5.395 -13.633) 15.460 4.339 ( 20.873 11.163 -9.511) 25.510 5.537 ( 4.537 17.768 6.819) 19.565 6.984 ( 15.868 10.139 10.672) 21.645 7.772 ( 16.574 4.962 10.409) 20.191 9.716 ( -3.612 -2.094 4.827) 6.383 9.793 ( 6.702 12.643 1.408) 14.379 10.854 ( 5.642 2.142 -8.591) 10.499 11.507 ( 3.540 -0.207 -5.527) 6.567 12.302 ( 17.313 4.326 1.616) 17.918 12.579 ( -1.025 11.755 3.173) 12.219 12.759 ( -0.212 4.304 -1.620) 4.604 15.056 ( -12.669 -8.967 -18.252) 23.960 15.829 ( -5.613 -11.405 14.850) 19.548 ======================= Grid point 1130 (198/213) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.080 ( -0.919 4.112 -3.428) 5.432 3.173 ( -4.873 11.211 -8.089) 14.658 4.755 ( 15.447 7.197 -8.940) 19.244 5.742 ( -0.008 15.351 4.204) 15.916 7.358 ( 15.991 8.679 10.430) 20.972 7.969 ( 5.281 -2.630 6.563) 8.825 9.453 ( -9.321 -7.227 7.187) 13.812 10.194 ( 9.708 18.786 -1.915) 21.233 10.884 ( -1.861 -2.239 -8.243) 8.742 11.703 ( 16.853 0.574 0.275) 16.865 12.374 ( -5.023 8.114 1.774) 9.706 12.790 ( -0.212 4.613 -1.574) 4.879 12.901 ( 11.880 8.564 0.736) 14.664 14.805 ( -4.833 -6.197 -18.329) 19.943 15.558 ( -10.356 -14.277 14.377) 22.755 ======================= Grid point 1132 (199/213) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( -1.904 3.486 -1.827) 4.372 3.202 ( -5.864 12.028 -2.153) 13.553 4.990 ( 6.286 1.387 -3.714) 7.432 5.844 ( -4.420 12.713 1.420) 13.534 7.693 ( 13.754 5.564 6.381) 16.151 7.923 ( -4.321 -7.225 0.151) 8.420 9.289 ( -3.516 -2.605 2.828) 5.210 10.457 ( 0.044 14.970 -0.677) 14.985 10.810 ( -1.032 -4.272 -3.320) 5.508 11.933 ( 10.417 -7.596 0.803) 12.917 12.460 ( -1.933 19.045 2.063) 19.254 12.814 ( -1.922 4.092 -0.651) 4.568 13.009 ( -0.689 -3.299 -1.352) 3.631 14.834 ( 10.230 0.502 -14.456) 17.716 15.214 ( -10.995 -13.896 12.769) 21.842 ======================= Grid point 1154 (200/213) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( 4.364 7.558 0.000) 8.727 3.239 ( 9.178 15.898 0.000) 18.357 3.426 ( -3.146 -5.448 -0.000) 6.291 4.860 ( 12.760 22.101 0.000) 25.520 6.243 ( 6.676 11.563 -0.000) 13.351 6.446 ( 17.879 30.967 0.000) 35.757 8.740 ( 12.472 21.603 0.000) 24.945 9.832 ( 12.351 21.392 0.000) 24.702 10.726 ( -2.318 -4.015 0.000) 4.637 11.541 ( -6.208 -10.753 0.000) 12.417 11.861 ( -5.133 -8.891 -0.000) 10.266 12.642 ( 1.488 2.577 0.000) 2.976 12.830 ( -1.210 -2.096 0.000) 2.420 15.727 ( -5.421 -9.390 0.000) 10.842 15.864 ( 2.126 3.683 -0.000) 4.253 ======================= Grid point 1156 (201/213) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 2.131 9.580 -3.031) 10.271 3.341 ( -3.912 2.920 -3.462) 5.984 3.631 ( 17.255 14.029 -4.112) 22.615 5.303 ( 10.545 24.527 3.524) 26.929 6.515 ( 10.358 12.565 3.340) 16.623 7.042 ( 20.530 19.871 3.737) 28.814 9.220 ( 15.470 24.926 -1.409) 29.370 10.030 ( -1.515 -3.173 3.262) 4.797 10.690 ( 1.091 0.176 -2.301) 2.553 11.530 ( 3.463 9.003 -8.285) 12.716 11.723 ( 1.903 -6.625 6.241) 9.298 12.696 ( 0.319 4.534 0.146) 4.547 12.797 ( -1.812 1.477 0.089) 2.340 15.495 ( -10.700 -8.639 -10.124) 17.077 15.875 ( 0.976 -7.148 9.443) 11.883 ======================= Grid point 1158 (202/213) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.100 ( 0.210 7.218 -3.099) 7.858 3.346 ( -3.919 11.596 -6.750) 13.978 4.096 ( 20.008 12.612 -6.815) 24.614 5.689 ( 4.746 25.309 3.722) 26.018 6.840 ( 12.875 11.668 6.381) 18.510 7.520 ( 17.887 7.652 7.319) 20.786 9.737 ( 10.944 21.378 -1.908) 24.092 9.833 ( -5.753 -6.795 6.278) 10.895 10.773 ( 5.883 3.222 -5.302) 8.550 11.502 ( -4.242 -2.921 -6.158) 8.028 12.025 ( 20.585 10.673 2.773) 23.353 12.736 ( -2.514 8.607 2.155) 9.221 12.816 ( -0.101 5.608 -0.973) 5.693 15.188 ( -13.391 -10.342 -14.313) 22.162 15.758 ( -2.088 -14.040 12.319) 18.795 ======================= Grid point 1160 (203/213) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( -1.211 5.569 -3.429) 6.651 3.417 ( -5.374 17.269 -4.788) 18.709 4.540 ( 17.892 8.649 -8.604) 21.656 5.965 ( -1.489 24.127 2.561) 24.308 7.183 ( 14.133 9.512 8.242) 18.925 7.799 ( 10.838 -1.772 7.110) 13.083 9.539 ( -9.341 -8.344 6.546) 14.133 10.234 ( 10.924 22.985 -1.274) 25.481 10.888 ( 1.392 1.880 -7.371) 7.734 11.484 ( 7.177 -1.265 -1.515) 7.444 12.407 ( 10.741 6.508 -0.162) 12.559 12.842 ( 2.056 12.201 1.461) 12.459 12.891 ( 0.971 9.662 0.756) 9.740 14.857 ( -10.905 -10.903 -16.690) 22.723 15.529 ( -5.566 -18.266 13.266) 23.251 ======================= Grid point 1162 (204/213) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1028 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( -2.378 5.836 -2.264) 6.697 3.485 ( -7.785 18.526 -2.248) 20.221 4.856 ( 11.296 2.880 -6.140) 13.175 6.122 ( -6.731 21.861 1.228) 22.907 7.505 ( 13.730 5.749 7.022) 16.458 7.866 ( 2.359 -6.926 3.061) 7.931 9.347 ( -6.103 -2.784 4.561) 8.112 10.565 ( 6.480 12.067 -1.132) 13.744 10.852 ( -6.459 3.940 -4.826) 8.974 11.686 ( 12.736 -0.593 0.308) 12.754 12.600 ( 5.431 10.967 1.113) 12.289 12.923 ( -2.984 8.821 -0.857) 9.351 13.024 ( -1.539 5.158 1.123) 5.499 14.679 ( 2.962 -6.596 -16.390) 17.914 15.214 ( -8.112 -19.692 13.255) 25.085 ======================= Grid point 1164 (205/213) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( -3.341 5.787 0.000) 6.682 3.511 ( -10.286 17.815 0.000) 20.571 4.971 ( 1.889 -3.272 0.000) 3.778 6.173 ( -11.189 19.379 -0.000) 22.377 7.739 ( 3.326 -5.761 -0.000) 6.652 7.768 ( 1.685 -2.919 0.000) 3.370 9.279 ( -1.086 1.882 0.000) 2.173 10.683 ( 4.417 -7.651 0.000) 8.834 10.809 ( -10.658 18.460 -0.000) 21.316 11.802 ( 3.041 -5.267 0.000) 6.081 12.845 ( 2.696 -4.670 0.000) 5.392 12.853 ( -10.431 18.067 -0.000) 20.862 12.973 ( -3.130 5.421 0.000) 6.260 14.776 ( 4.959 -8.588 0.000) 9.917 14.947 ( 5.933 -10.276 0.000) 11.866 ======================= Grid point 1190 (206/213) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 2.770 4.798 0.000) 5.540 3.463 ( 5.060 8.765 0.000) 10.121 3.963 ( 10.726 18.578 0.000) 21.452 5.793 ( 13.481 23.350 0.000) 26.962 6.785 ( 8.227 14.250 0.000) 16.454 7.386 ( 8.258 14.303 -0.000) 16.515 9.754 ( 15.827 27.413 0.000) 31.654 9.847 ( -7.305 -12.653 0.000) 14.611 10.736 ( 2.707 4.689 0.000) 5.414 11.545 ( -4.227 -7.321 0.000) 8.454 11.877 ( 11.249 19.483 0.000) 22.497 12.801 ( 3.334 5.774 -0.000) 6.668 12.852 ( 2.445 4.235 0.000) 4.890 15.269 ( -8.100 -14.030 0.000) 16.200 15.686 ( -6.627 -11.478 -0.000) 13.254 ======================= Grid point 1192 (207/213) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.212 ( 0.808 4.988 -1.534) 5.280 3.646 ( 0.591 16.350 -0.543) 16.370 4.345 ( 14.683 12.041 -4.392) 19.491 6.201 ( 5.240 24.762 0.394) 25.314 7.076 ( 10.061 11.660 3.142) 15.718 7.613 ( 8.524 2.189 3.519) 9.478 9.598 ( -7.340 -9.389 2.748) 12.230 10.259 ( 11.837 21.552 -0.485) 24.593 10.873 ( 5.364 7.762 -2.865) 9.860 11.426 ( -1.473 -2.929 -1.278) 3.518 12.258 ( 12.898 11.284 0.029) 17.137 12.927 ( 2.608 9.645 0.536) 10.005 12.970 ( 2.666 10.149 0.679) 10.515 14.945 ( -12.256 -13.882 -8.772) 20.491 15.426 ( -5.853 -18.730 7.382) 20.966 ======================= Grid point 1194 (208/213) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( -0.774 6.073 -1.668) 6.346 3.793 ( -4.425 19.293 0.050) 19.794 4.676 ( 12.979 4.815 -5.791) 15.005 6.461 ( -3.532 24.428 -0.219) 24.682 7.354 ( 10.701 7.323 4.529) 13.735 7.725 ( 5.940 -5.040 3.836) 8.683 9.428 ( -5.450 -2.115 3.720) 6.929 10.510 ( 4.266 -0.192 -1.902) 4.674 11.047 ( -0.453 17.359 -2.696) 17.573 11.506 ( 9.481 4.459 -0.359) 10.483 12.519 ( 9.173 3.190 -0.516) 9.726 13.060 ( -0.284 11.492 -0.990) 11.538 13.140 ( 1.613 13.648 3.577) 14.201 14.623 ( -7.395 -12.341 -13.940) 20.033 15.114 ( -5.882 -22.720 10.975) 25.908 ======================= Grid point 1196 (209/213) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( -2.598 6.294 -0.683) 6.843 3.873 ( -8.844 19.383 0.121) 21.306 4.866 ( 6.821 -1.928 -2.638) 7.564 6.577 ( -9.855 22.568 -0.207) 24.627 7.574 ( 9.117 0.759 2.558) 9.500 7.721 ( 0.909 -6.899 1.176) 7.057 9.360 ( -4.115 4.256 1.784) 6.183 10.498 ( 4.676 -11.791 -1.382) 12.759 11.176 ( -7.652 20.596 -0.675) 21.982 11.720 ( 6.022 4.272 -0.034) 7.384 12.663 ( 8.481 -5.316 -0.234) 10.012 13.138 ( -4.447 11.830 -0.359) 12.644 13.222 ( -9.091 15.856 1.939) 18.380 14.528 ( 9.180 -8.919 -13.337) 18.485 14.793 ( -3.800 -21.707 11.430) 24.825 ======================= Grid point 1224 (210/213) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.308 ( 2.582 4.473 0.000) 5.165 3.950 ( 7.705 13.345 0.000) 15.409 4.567 ( 5.674 9.828 0.000) 11.348 6.637 ( 10.386 17.990 0.000) 20.773 7.296 ( 5.822 10.084 0.000) 11.644 7.628 ( -0.113 -0.196 -0.000) 0.227 9.469 ( -1.798 -3.114 0.000) 3.596 10.465 ( -0.830 -1.438 0.000) 1.660 11.143 ( 10.333 17.897 0.000) 20.666 11.453 ( 3.785 6.555 0.000) 7.570 12.439 ( 3.580 6.201 0.000) 7.161 13.131 ( 6.256 10.835 -0.000) 12.511 13.192 ( 6.569 11.378 0.000) 13.139 14.644 ( -9.004 -15.595 0.000) 18.007 15.031 ( -11.694 -20.255 -0.000) 23.389 ======================= Grid point 1226 (211/213) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 1024 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.383 ( 0.290 4.943 -0.379) 4.966 4.160 ( -1.319 16.787 0.882) 16.862 4.724 ( 6.580 -0.201 -2.229) 6.950 6.901 ( -1.145 18.651 -0.589) 18.695 7.467 ( 5.422 3.798 0.706) 6.657 7.619 ( 2.216 -5.061 1.844) 5.825 9.469 ( -0.867 6.211 1.226) 6.390 10.329 ( -1.980 -14.227 -0.994) 14.398 11.437 ( 1.120 17.371 -0.338) 17.410 11.678 ( 8.479 12.605 -0.084) 15.192 12.495 ( 2.860 -5.875 -0.298) 6.541 13.326 ( -0.195 15.334 -1.771) 15.437 13.425 ( 4.797 14.677 3.894) 15.924 14.370 ( -4.253 -12.788 -10.072) 16.825 14.638 ( -6.847 -24.424 7.935) 26.578 ======================= Grid point 1228 (212/213) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 522 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.411 ( -2.369 4.103 0.000) 4.738 4.233 ( -9.224 15.976 0.000) 18.447 4.781 ( 3.669 -6.356 0.000) 7.339 6.981 ( -9.616 16.655 0.000) 19.232 7.540 ( 1.711 -2.964 -0.000) 3.423 7.609 ( 2.707 -4.689 0.000) 5.415 9.508 ( -5.655 9.794 0.000) 11.309 10.221 ( 8.367 -14.491 0.000) 16.733 11.533 ( -7.969 13.803 0.000) 15.938 11.847 ( -4.464 7.732 0.000) 8.928 12.470 ( 6.822 -11.816 0.000) 13.644 13.405 ( -8.589 14.877 0.000) 17.179 13.566 ( -9.357 16.207 0.000) 18.714 14.295 ( 8.554 -14.816 0.000) 17.108 14.395 ( 9.409 -16.296 -0.000) 18.817 ======================= Grid point 1260 (213/213) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 7.40e-04 7.40e-04 6.10e-05 Number of triplets: 520 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.454 ( 1.101 1.907 0.000) 2.202 4.443 ( 6.156 10.663 0.000) 12.312 4.669 ( -2.759 -4.778 0.000) 5.517 7.173 ( 4.434 7.679 0.000) 8.868 7.509 ( 0.386 0.668 0.000) 0.772 7.539 ( -1.397 -2.420 -0.000) 2.794 9.659 ( 6.613 11.453 0.000) 13.225 10.022 ( -8.445 -14.627 0.000) 16.890 11.680 ( 3.804 6.589 0.000) 7.608 11.962 ( 7.911 13.702 0.000) 15.821 12.305 ( -6.655 -11.526 0.000) 13.310 13.665 ( 8.952 15.506 -0.000) 17.904 13.712 ( 8.559 14.825 0.000) 17.118 14.127 ( -6.244 -10.815 0.000) 12.488 14.159 ( -12.622 -21.862 -0.000) 25.244 =================== 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 3/30720 10.0 2859.573 2859.573 1501.340 -0.000 -0.000 0.000 3/30720 20.0 1044.515 1044.515 974.304 -0.000 -0.000 0.000 3/30720 30.0 365.599 365.599 374.017 -0.000 -0.000 -0.000 3/30720 40.0 198.820 198.820 199.017 -0.000 -0.000 -0.000 3/30720 50.0 131.329 131.329 126.107 -0.000 -0.000 -0.000 3/30720 60.0 95.542 95.542 87.833 -0.000 -0.000 -0.000 3/30720 70.0 73.656 73.656 64.914 -0.000 -0.000 -0.000 3/30720 80.0 59.093 59.093 50.086 -0.000 -0.000 -0.000 3/30720 90.0 48.848 48.848 39.991 -0.000 -0.000 -0.000 3/30720 100.0 41.350 41.350 32.853 -0.000 -0.000 -0.000 3/30720 110.0 35.692 35.692 27.644 -0.000 -0.000 -0.000 3/30720 120.0 31.315 31.315 23.738 -0.000 -0.000 -0.000 3/30720 130.0 27.856 27.856 20.738 -0.000 -0.000 -0.000 3/30720 140.0 25.070 25.070 18.383 -0.000 -0.000 -0.000 3/30720 150.0 22.789 22.789 16.498 -0.000 -0.000 -0.000 3/30720 160.0 20.891 20.891 14.964 -0.000 -0.000 -0.000 3/30720 170.0 19.292 19.292 13.694 -0.000 -0.000 -0.000 3/30720 180.0 17.927 17.927 12.628 -0.000 -0.000 -0.000 3/30720 190.0 16.750 16.750 11.722 -0.000 -0.000 -0.000 3/30720 200.0 15.725 15.725 10.943 -0.000 -0.000 -0.000 3/30720 210.0 14.824 14.824 10.267 -0.000 -0.000 -0.000 3/30720 220.0 14.025 14.025 9.674 -0.000 -0.000 -0.000 3/30720 230.0 13.312 13.312 9.150 -0.000 -0.000 -0.000 3/30720 240.0 12.673 12.673 8.683 -0.000 -0.000 -0.000 3/30720 250.0 12.095 12.095 8.265 -0.000 -0.000 -0.000 3/30720 260.0 11.570 11.570 7.888 -0.000 -0.000 -0.000 3/30720 270.0 11.091 11.091 7.546 -0.000 -0.000 -0.000 3/30720 280.0 10.652 10.652 7.234 -0.000 -0.000 -0.000 3/30720 290.0 10.248 10.248 6.948 -0.000 -0.000 -0.000 3/30720 300.0 9.875 9.875 6.686 -0.000 -0.000 -0.000 3/30720 310.0 9.529 9.529 6.443 -0.000 -0.000 -0.000 3/30720 320.0 9.208 9.208 6.219 -0.000 -0.000 -0.000 3/30720 330.0 8.909 8.909 6.010 -0.000 -0.000 -0.000 3/30720 340.0 8.629 8.629 5.816 -0.000 -0.000 -0.000 3/30720 350.0 8.367 8.367 5.635 -0.000 -0.000 -0.000 3/30720 360.0 8.121 8.121 5.465 -0.000 -0.000 -0.000 3/30720 370.0 7.890 7.890 5.305 -0.000 -0.000 -0.000 3/30720 380.0 7.671 7.671 5.155 -0.000 -0.000 -0.000 3/30720 390.0 7.465 7.465 5.014 -0.000 -0.000 -0.000 3/30720 400.0 7.270 7.270 4.880 -0.000 -0.000 -0.000 3/30720 410.0 7.086 7.086 4.754 -0.000 -0.000 -0.000 3/30720 420.0 6.910 6.910 4.634 -0.000 -0.000 -0.000 3/30720 430.0 6.744 6.744 4.520 -0.000 -0.000 -0.000 3/30720 440.0 6.585 6.585 4.412 -0.000 -0.000 -0.000 3/30720 450.0 6.434 6.434 4.309 -0.000 -0.000 -0.000 3/30720 460.0 6.290 6.290 4.211 -0.000 -0.000 -0.000 3/30720 470.0 6.152 6.152 4.117 -0.000 -0.000 -0.000 3/30720 480.0 6.021 6.021 4.028 -0.000 -0.000 -0.000 3/30720 490.0 5.894 5.894 3.942 -0.000 -0.000 -0.000 3/30720 500.0 5.774 5.774 3.861 -0.000 -0.000 -0.000 3/30720 510.0 5.658 5.658 3.782 -0.000 -0.000 -0.000 3/30720 520.0 5.547 5.547 3.707 -0.000 -0.000 -0.000 3/30720 530.0 5.440 5.440 3.635 -0.000 -0.000 -0.000 3/30720 540.0 5.337 5.337 3.565 -0.000 -0.000 -0.000 3/30720 550.0 5.238 5.238 3.498 -0.000 -0.000 -0.000 3/30720 560.0 5.143 5.143 3.434 -0.000 -0.000 -0.000 3/30720 570.0 5.051 5.051 3.372 -0.000 -0.000 -0.000 3/30720 580.0 4.963 4.963 3.313 -0.000 -0.000 -0.000 3/30720 590.0 4.878 4.878 3.255 -0.000 -0.000 -0.000 3/30720 600.0 4.795 4.795 3.199 -0.000 -0.000 -0.000 3/30720 610.0 4.715 4.715 3.146 -0.000 -0.000 -0.000 3/30720 620.0 4.638 4.638 3.094 -0.000 -0.000 -0.000 3/30720 630.0 4.564 4.564 3.044 -0.000 -0.000 -0.000 3/30720 640.0 4.492 4.492 2.995 -0.000 -0.000 -0.000 3/30720 650.0 4.422 4.422 2.948 -0.000 -0.000 -0.000 3/30720 660.0 4.354 4.354 2.903 -0.000 -0.000 -0.000 3/30720 670.0 4.288 4.288 2.859 -0.000 -0.000 -0.000 3/30720 680.0 4.225 4.225 2.816 -0.000 -0.000 -0.000 3/30720 690.0 4.163 4.163 2.774 -0.000 -0.000 -0.000 3/30720 700.0 4.103 4.103 2.734 -0.000 -0.000 -0.000 3/30720 710.0 4.045 4.045 2.695 -0.000 -0.000 -0.000 3/30720 720.0 3.988 3.988 2.657 -0.000 -0.000 -0.000 3/30720 730.0 3.933 3.933 2.620 -0.000 -0.000 -0.000 3/30720 740.0 3.879 3.879 2.584 -0.000 -0.000 -0.000 3/30720 750.0 3.827 3.827 2.549 -0.000 -0.000 -0.000 3/30720 760.0 3.777 3.777 2.515 -0.000 -0.000 -0.000 3/30720 770.0 3.727 3.727 2.482 -0.000 -0.000 -0.000 3/30720 780.0 3.679 3.679 2.450 -0.000 -0.000 -0.000 3/30720 790.0 3.632 3.632 2.418 -0.000 -0.000 -0.000 3/30720 800.0 3.587 3.587 2.388 -0.000 -0.000 -0.000 3/30720 810.0 3.542 3.542 2.358 -0.000 -0.000 -0.000 3/30720 820.0 3.499 3.499 2.329 -0.000 -0.000 -0.000 3/30720 830.0 3.456 3.456 2.301 -0.000 -0.000 -0.000 3/30720 840.0 3.415 3.415 2.273 -0.000 -0.000 -0.000 3/30720 850.0 3.375 3.375 2.246 -0.000 -0.000 -0.000 3/30720 860.0 3.335 3.335 2.219 -0.000 -0.000 -0.000 3/30720 870.0 3.297 3.297 2.194 -0.000 -0.000 -0.000 3/30720 880.0 3.259 3.259 2.169 -0.000 -0.000 -0.000 3/30720 890.0 3.223 3.223 2.144 -0.000 -0.000 -0.000 3/30720 900.0 3.187 3.187 2.120 -0.000 -0.000 -0.000 3/30720 910.0 3.152 3.152 2.096 -0.000 -0.000 -0.000 3/30720 920.0 3.117 3.117 2.073 -0.000 -0.000 -0.000 3/30720 930.0 3.084 3.084 2.051 -0.000 -0.000 -0.000 3/30720 940.0 3.051 3.051 2.029 -0.000 -0.000 -0.000 3/30720 950.0 3.018 3.018 2.008 -0.000 -0.000 -0.000 3/30720 960.0 2.987 2.987 1.986 -0.000 -0.000 -0.000 3/30720 970.0 2.956 2.956 1.966 -0.000 -0.000 -0.000 3/30720 980.0 2.926 2.926 1.946 -0.000 -0.000 -0.000 3/30720 990.0 2.896 2.896 1.926 -0.000 -0.000 -0.000 3/30720 1000.0 2.867 2.867 1.906 -0.000 -0.000 -0.000 3/30720 Thermal conductivity related properties were written into "kappa-m16168.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:44:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|