----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:22:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.965785542770853 0.000000000000000 0.000000000000000 b -1.982892771385427 3.434471026000617 0.000000000000000 c 0.000000000000000 0.000000000000000 6.976053820000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.37399582561405 15.999 2 O 0.33333333333333 0.66666666666667 0.62600417438595 15.999 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *4 Nd 0.66666666666667 0.33333333333333 0.71189709421434 144.242 5 Nd 0.33333333333333 0.66666666666667 0.28810290578566 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.965785542770853 0.000000000000000 0.000000000000000 b -1.982892771385427 3.434471026000617 0.000000000000000 c 0.000000000000000 0.000000000000000 6.976053820000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.37399582561405 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.62600417438595 15.999 > 2 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 *4 Nd 0.66666666666667 0.33333333333333 0.71189709421434 144.242 > 4 5 Nd 0.33333333333333 0.66666666666667 0.28810290578566 144.242 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.897356628312560 0.000000000000000 0.000000000000000 b -5.948678314156281 10.303413078001851 0.000000000000000 c 0.000000000000000 0.000000000000000 13.952107639999999 Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.18699791280702 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.18699791280702 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.18699791280702 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.18699791280702 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.18699791280702 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.18699791280702 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.18699791280702 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.18699791280702 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.18699791280702 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.68699791280702 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.68699791280702 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.68699791280702 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.68699791280702 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.68699791280702 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.68699791280702 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.68699791280702 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.68699791280702 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.68699791280702 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.31300208719298 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.31300208719298 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.31300208719298 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.31300208719298 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.31300208719298 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.31300208719298 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.31300208719298 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.31300208719298 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.31300208719298 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.81300208719298 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.81300208719298 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.81300208719298 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.81300208719298 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.81300208719298 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.81300208719298 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.81300208719298 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.81300208719298 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.81300208719298 15.999 > 2 *37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 3 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 3 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 3 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 3 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 3 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 3 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 3 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 3 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 3 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 3 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 3 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 3 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 3 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 3 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 3 *55 Nd 0.22222222222222 0.11111111111111 0.35594854710717 144.242 > 4 56 Nd 0.55555555555556 0.11111111111111 0.35594854710717 144.242 > 4 57 Nd 0.88888888888889 0.11111111111111 0.35594854710717 144.242 > 4 58 Nd 0.22222222222222 0.44444444444444 0.35594854710717 144.242 > 4 59 Nd 0.55555555555556 0.44444444444444 0.35594854710717 144.242 > 4 60 Nd 0.88888888888889 0.44444444444444 0.35594854710717 144.242 > 4 61 Nd 0.22222222222222 0.77777777777778 0.35594854710717 144.242 > 4 62 Nd 0.55555555555556 0.77777777777778 0.35594854710717 144.242 > 4 63 Nd 0.88888888888889 0.77777777777778 0.35594854710717 144.242 > 4 64 Nd 0.22222222222222 0.11111111111111 0.85594854710717 144.242 > 4 65 Nd 0.55555555555556 0.11111111111111 0.85594854710717 144.242 > 4 66 Nd 0.88888888888889 0.11111111111111 0.85594854710717 144.242 > 4 67 Nd 0.22222222222222 0.44444444444444 0.85594854710717 144.242 > 4 68 Nd 0.55555555555556 0.44444444444444 0.85594854710717 144.242 > 4 69 Nd 0.88888888888889 0.44444444444444 0.85594854710717 144.242 > 4 70 Nd 0.22222222222222 0.77777777777778 0.85594854710717 144.242 > 4 71 Nd 0.55555555555556 0.77777777777778 0.85594854710717 144.242 > 4 72 Nd 0.88888888888889 0.77777777777778 0.85594854710717 144.242 > 4 73 Nd 0.11111111111111 0.22222222222222 0.14405145289283 144.242 > 5 74 Nd 0.44444444444444 0.22222222222222 0.14405145289283 144.242 > 5 75 Nd 0.77777777777778 0.22222222222222 0.14405145289283 144.242 > 5 76 Nd 0.11111111111111 0.55555555555556 0.14405145289283 144.242 > 5 77 Nd 0.44444444444444 0.55555555555556 0.14405145289283 144.242 > 5 78 Nd 0.77777777777778 0.55555555555556 0.14405145289283 144.242 > 5 79 Nd 0.11111111111111 0.88888888888889 0.14405145289283 144.242 > 5 80 Nd 0.44444444444444 0.88888888888889 0.14405145289283 144.242 > 5 81 Nd 0.77777777777778 0.88888888888889 0.14405145289283 144.242 > 5 82 Nd 0.11111111111111 0.22222222222222 0.64405145289283 144.242 > 5 83 Nd 0.44444444444444 0.22222222222222 0.64405145289283 144.242 > 5 84 Nd 0.77777777777778 0.22222222222222 0.64405145289283 144.242 > 5 85 Nd 0.11111111111111 0.55555555555556 0.64405145289283 144.242 > 5 86 Nd 0.44444444444444 0.55555555555556 0.64405145289283 144.242 > 5 87 Nd 0.77777777777778 0.55555555555556 0.64405145289283 144.242 > 5 88 Nd 0.11111111111111 0.88888888888889 0.64405145289283 144.242 > 5 89 Nd 0.44444444444444 0.88888888888889 0.64405145289283 144.242 > 5 90 Nd 0.77777777777778 0.88888888888889 0.64405145289283 144.242 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8362799 0.0000000 0.0000000 0.0000000 5.8362799 0.0000000 0.0000000 0.0000000 5.7803623 -------------------------- Born effective charges -------------------------- 1 O -2.7763866 -0.0000000 0.0000000 0.0000000 -2.7763866 0.0000000 0.0000000 0.0000000 -2.9783621 2 O -2.7763866 -0.0000000 0.0000000 0.0000000 -2.7763866 0.0000000 0.0000000 0.0000000 -2.9783621 3 Se -2.1406830 -0.0000000 0.0000000 0.0000000 -2.1406830 0.0000000 0.0000000 0.0000000 -2.3686711 4 Nd 3.8467281 0.0000000 0.0000000 0.0000000 3.8467281 0.0000000 0.0000000 0.0000000 4.1626977 5 Nd 3.8467281 0.0000000 0.0000000 0.0000000 3.8467281 0.0000000 0.0000000 0.0000000 4.1626977 ---------------------------------------------------------------------------- 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: 198 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: 0.104 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.110 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:22:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.965785542770853 0.000000000000000 0.000000000000000 b -1.982892771385427 3.434471026000617 0.000000000000000 c 0.000000000000000 0.000000000000000 6.976053820000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.37399582561405 15.999 2 O 0.33333333333333 0.66666666666667 0.62600417438595 15.999 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Nd 0.66666666666667 0.33333333333333 0.71189709421434 144.242 5 Nd 0.33333333333333 0.66666666666667 0.28810290578566 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.897356628312560 0.000000000000000 0.000000000000000 b -5.948678314156281 10.303413078001851 0.000000000000000 c 0.000000000000000 0.000000000000000 13.952107639999999 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.18699791280702 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.18699791280702 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.18699791280702 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.18699791280702 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.18699791280702 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.18699791280702 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.18699791280702 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.18699791280702 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.18699791280702 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.68699791280702 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.68699791280702 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.68699791280702 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.68699791280702 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.68699791280702 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.68699791280702 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.68699791280702 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.68699791280702 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.68699791280702 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.31300208719298 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.31300208719298 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.31300208719298 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.31300208719298 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.31300208719298 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.31300208719298 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.31300208719298 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.31300208719298 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.31300208719298 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.81300208719298 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.81300208719298 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.81300208719298 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.81300208719298 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.81300208719298 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.81300208719298 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.81300208719298 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.81300208719298 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.81300208719298 15.999 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 Nd 0.22222222222222 0.11111111111111 0.35594854710717 144.242 > 55 56 Nd 0.55555555555556 0.11111111111111 0.35594854710717 144.242 > 55 57 Nd 0.88888888888889 0.11111111111111 0.35594854710717 144.242 > 55 58 Nd 0.22222222222222 0.44444444444444 0.35594854710717 144.242 > 55 59 Nd 0.55555555555556 0.44444444444444 0.35594854710717 144.242 > 55 60 Nd 0.88888888888889 0.44444444444444 0.35594854710717 144.242 > 55 61 Nd 0.22222222222222 0.77777777777778 0.35594854710717 144.242 > 55 62 Nd 0.55555555555556 0.77777777777778 0.35594854710717 144.242 > 55 63 Nd 0.88888888888889 0.77777777777778 0.35594854710717 144.242 > 55 64 Nd 0.22222222222222 0.11111111111111 0.85594854710717 144.242 > 55 65 Nd 0.55555555555556 0.11111111111111 0.85594854710717 144.242 > 55 66 Nd 0.88888888888889 0.11111111111111 0.85594854710717 144.242 > 55 67 Nd 0.22222222222222 0.44444444444444 0.85594854710717 144.242 > 55 68 Nd 0.55555555555556 0.44444444444444 0.85594854710717 144.242 > 55 69 Nd 0.88888888888889 0.44444444444444 0.85594854710717 144.242 > 55 70 Nd 0.22222222222222 0.77777777777778 0.85594854710717 144.242 > 55 71 Nd 0.55555555555556 0.77777777777778 0.85594854710717 144.242 > 55 72 Nd 0.88888888888889 0.77777777777778 0.85594854710717 144.242 > 55 73 Nd 0.11111111111111 0.22222222222222 0.14405145289283 144.242 > 73 74 Nd 0.44444444444444 0.22222222222222 0.14405145289283 144.242 > 73 75 Nd 0.77777777777778 0.22222222222222 0.14405145289283 144.242 > 73 76 Nd 0.11111111111111 0.55555555555556 0.14405145289283 144.242 > 73 77 Nd 0.44444444444444 0.55555555555556 0.14405145289283 144.242 > 73 78 Nd 0.77777777777778 0.55555555555556 0.14405145289283 144.242 > 73 79 Nd 0.11111111111111 0.88888888888889 0.14405145289283 144.242 > 73 80 Nd 0.44444444444444 0.88888888888889 0.14405145289283 144.242 > 73 81 Nd 0.77777777777778 0.88888888888889 0.14405145289283 144.242 > 73 82 Nd 0.11111111111111 0.22222222222222 0.64405145289283 144.242 > 73 83 Nd 0.44444444444444 0.22222222222222 0.64405145289283 144.242 > 73 84 Nd 0.77777777777778 0.22222222222222 0.64405145289283 144.242 > 73 85 Nd 0.11111111111111 0.55555555555556 0.64405145289283 144.242 > 73 86 Nd 0.44444444444444 0.55555555555556 0.64405145289283 144.242 > 73 87 Nd 0.77777777777778 0.55555555555556 0.64405145289283 144.242 > 73 88 Nd 0.11111111111111 0.88888888888889 0.64405145289283 144.242 > 73 89 Nd 0.44444444444444 0.88888888888889 0.64405145289283 144.242 > 73 90 Nd 0.77777777777778 0.88888888888889 0.64405145289283 144.242 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8362799 0.0000000 0.0000000 0.0000000 5.8362799 0.0000000 0.0000000 0.0000000 5.7803623 -------------------------- Born effective charges -------------------------- 1 O -2.7763866 -0.0000000 0.0000000 0.0000000 -2.7763866 0.0000000 0.0000000 0.0000000 -2.9783621 2 O -2.7763866 -0.0000000 0.0000000 0.0000000 -2.7763866 0.0000000 0.0000000 0.0000000 -2.9783621 3 Se -2.1406830 -0.0000000 0.0000000 0.0000000 -2.1406830 0.0000000 0.0000000 0.0000000 -2.3686711 4 Nd 3.8467281 0.0000000 0.0000000 0.0000000 3.8467281 0.0000000 0.0000000 0.0000000 4.1626977 5 Nd 3.8467281 0.0000000 0.0000000 0.0000000 3.8467281 0.0000000 0.0000000 0.0000000 4.1626977 ---------------------------------------------------------------------------- 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[ 55, 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: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) 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 2026-01-08 00:22:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.965785542770853 0.000000000000000 0.000000000000000 b -1.982892771385427 3.434471026000617 0.000000000000000 c 0.000000000000000 0.000000000000000 6.976053820000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.37399582561405 15.999 2 O 0.33333333333333 0.66666666666667 0.62600417438595 15.999 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Nd 0.66666666666667 0.33333333333333 0.71189709421434 144.242 5 Nd 0.33333333333333 0.66666666666667 0.28810290578566 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.897356628312560 0.000000000000000 0.000000000000000 b -5.948678314156281 10.303413078001851 0.000000000000000 c 0.000000000000000 0.000000000000000 13.952107639999999 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.18699791280702 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.18699791280702 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.18699791280702 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.18699791280702 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.18699791280702 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.18699791280702 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.18699791280702 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.18699791280702 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.18699791280702 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.68699791280702 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.68699791280702 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.68699791280702 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.68699791280702 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.68699791280702 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.68699791280702 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.68699791280702 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.68699791280702 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.68699791280702 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.31300208719298 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.31300208719298 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.31300208719298 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.31300208719298 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.31300208719298 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.31300208719298 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.31300208719298 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.31300208719298 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.31300208719298 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.81300208719298 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.81300208719298 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.81300208719298 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.81300208719298 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.81300208719298 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.81300208719298 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.81300208719298 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.81300208719298 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.81300208719298 15.999 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 Nd 0.22222222222222 0.11111111111111 0.35594854710717 144.242 > 55 56 Nd 0.55555555555556 0.11111111111111 0.35594854710717 144.242 > 55 57 Nd 0.88888888888889 0.11111111111111 0.35594854710717 144.242 > 55 58 Nd 0.22222222222222 0.44444444444444 0.35594854710717 144.242 > 55 59 Nd 0.55555555555556 0.44444444444444 0.35594854710717 144.242 > 55 60 Nd 0.88888888888889 0.44444444444444 0.35594854710717 144.242 > 55 61 Nd 0.22222222222222 0.77777777777778 0.35594854710717 144.242 > 55 62 Nd 0.55555555555556 0.77777777777778 0.35594854710717 144.242 > 55 63 Nd 0.88888888888889 0.77777777777778 0.35594854710717 144.242 > 55 64 Nd 0.22222222222222 0.11111111111111 0.85594854710717 144.242 > 55 65 Nd 0.55555555555556 0.11111111111111 0.85594854710717 144.242 > 55 66 Nd 0.88888888888889 0.11111111111111 0.85594854710717 144.242 > 55 67 Nd 0.22222222222222 0.44444444444444 0.85594854710717 144.242 > 55 68 Nd 0.55555555555556 0.44444444444444 0.85594854710717 144.242 > 55 69 Nd 0.88888888888889 0.44444444444444 0.85594854710717 144.242 > 55 70 Nd 0.22222222222222 0.77777777777778 0.85594854710717 144.242 > 55 71 Nd 0.55555555555556 0.77777777777778 0.85594854710717 144.242 > 55 72 Nd 0.88888888888889 0.77777777777778 0.85594854710717 144.242 > 55 73 Nd 0.11111111111111 0.22222222222222 0.14405145289283 144.242 > 73 74 Nd 0.44444444444444 0.22222222222222 0.14405145289283 144.242 > 73 75 Nd 0.77777777777778 0.22222222222222 0.14405145289283 144.242 > 73 76 Nd 0.11111111111111 0.55555555555556 0.14405145289283 144.242 > 73 77 Nd 0.44444444444444 0.55555555555556 0.14405145289283 144.242 > 73 78 Nd 0.77777777777778 0.55555555555556 0.14405145289283 144.242 > 73 79 Nd 0.11111111111111 0.88888888888889 0.14405145289283 144.242 > 73 80 Nd 0.44444444444444 0.88888888888889 0.14405145289283 144.242 > 73 81 Nd 0.77777777777778 0.88888888888889 0.14405145289283 144.242 > 73 82 Nd 0.11111111111111 0.22222222222222 0.64405145289283 144.242 > 73 83 Nd 0.44444444444444 0.22222222222222 0.64405145289283 144.242 > 73 84 Nd 0.77777777777778 0.22222222222222 0.64405145289283 144.242 > 73 85 Nd 0.11111111111111 0.55555555555556 0.64405145289283 144.242 > 73 86 Nd 0.44444444444444 0.55555555555556 0.64405145289283 144.242 > 73 87 Nd 0.77777777777778 0.55555555555556 0.64405145289283 144.242 > 73 88 Nd 0.11111111111111 0.88888888888889 0.64405145289283 144.242 > 73 89 Nd 0.44444444444444 0.88888888888889 0.64405145289283 144.242 > 73 90 Nd 0.77777777777778 0.88888888888889 0.64405145289283 144.242 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8362799 0.0000000 0.0000000 0.0000000 5.8362799 0.0000000 0.0000000 0.0000000 5.7803623 -------------------------- Born effective charges -------------------------- 1 O -2.7763866 -0.0000000 0.0000000 0.0000000 -2.7763866 0.0000000 0.0000000 0.0000000 -2.9783621 2 O -2.7763866 -0.0000000 0.0000000 0.0000000 -2.7763866 0.0000000 0.0000000 0.0000000 -2.9783621 3 Se -2.1406830 -0.0000000 0.0000000 0.0000000 -2.1406830 0.0000000 0.0000000 0.0000000 -2.3686711 4 Nd 3.8467281 0.0000000 0.0000000 0.0000000 3.8467281 0.0000000 0.0000000 0.0000000 4.1626977 5 Nd 3.8467281 0.0000000 0.0000000 0.0000000 3.8467281 0.0000000 0.0000000 0.0000000 4.1626977 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.91, Number of G-points: 313, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 165 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 3.182 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.967 ( 0.000 0.000 0.000) 0.000 10.080 ( 0.000 0.000 0.000) 0.000 10.080 ( 0.000 0.000 0.000) 0.000 11.844 ( 0.000 0.000 0.000) 0.000 11.844 ( 0.000 0.000 0.000) 0.000 12.040 ( 0.000 0.000 0.000) 0.000 12.605 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 19.959 11.523 6.844) 24.041 0.616 ( 27.114 15.655 4.618) 31.648 0.974 ( 43.120 24.895 -6.061) 50.159 3.199 ( 1.472 0.850 -2.242) 2.813 3.292 ( 9.456 5.460 2.093) 11.118 4.044 ( 0.674 0.389 0.969) 1.243 4.550 ( 0.590 0.340 -0.834) 1.077 5.153 ( -2.069 -1.194 -0.752) 2.504 5.927 ( -3.482 -2.010 -0.049) 4.021 10.057 ( -2.088 -1.206 -1.387) 2.782 11.413 ( -22.468 -12.972 4.856) 26.394 11.825 ( -1.557 -0.899 1.199) 2.161 12.425 ( 11.993 6.924 -49.839) 51.727 12.501 ( -2.232 -1.289 33.856) 33.954 14.030 ( 4.949 2.857 10.316) 11.793 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 20.787 12.002 6.454) 24.856 1.208 ( 25.547 14.750 4.275) 29.807 1.924 ( 41.415 23.911 -5.559) 48.144 3.245 ( 2.424 1.399 -4.673) 5.447 3.579 ( 15.290 8.828 4.843) 18.308 4.070 ( 1.706 0.985 2.126) 2.898 4.564 ( 0.490 0.283 -2.690) 2.749 5.090 ( -3.387 -1.955 -1.764) 4.290 5.820 ( -5.779 -3.336 -0.323) 6.681 9.980 ( -5.008 -2.891 -2.235) 6.199 10.933 ( -19.896 -11.487 1.468) 23.021 11.784 ( -1.795 -1.036 1.953) 2.848 12.180 ( -15.646 -9.033 -14.868) 23.398 12.850 ( 15.625 9.021 -2.968) 18.285 14.157 ( 5.870 3.389 15.151) 16.598 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 21.205 12.243 6.341) 25.293 1.756 ( 23.238 13.417 3.938) 27.121 2.817 ( 37.851 21.853 -4.186) 43.907 3.301 ( 2.486 1.435 -7.222) 7.772 3.929 ( 14.457 8.347 9.990) 19.455 4.123 ( 3.096 1.788 3.337) 4.890 4.572 ( 0.541 0.312 -8.826) 8.848 5.016 ( -2.704 -1.561 -2.249) 3.848 5.685 ( -5.808 -3.353 -0.750) 6.748 9.826 ( -8.799 -5.080 -2.174) 10.390 10.535 ( -15.425 -8.906 -1.096) 17.845 11.758 ( -0.249 -0.144 1.936) 1.957 11.800 ( -17.826 -10.292 -10.190) 22.967 13.145 ( 10.645 6.146 -5.982) 13.670 14.276 ( 4.527 2.613 16.246) 17.066 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 20.420 11.789 6.755) 24.527 2.247 ( 20.541 11.859 4.030) 24.058 3.349 ( 1.679 0.970 -9.391) 9.589 3.597 ( 31.008 17.903 -0.952) 35.818 4.139 ( 2.802 1.618 14.817) 15.166 4.207 ( 4.266 2.463 4.069) 6.389 4.612 ( 2.867 1.655 -18.392) 18.687 5.012 ( 3.889 2.245 -1.525) 4.743 5.578 ( -3.367 -1.944 -0.918) 3.995 9.590 ( -11.997 -6.926 -1.408) 13.924 10.245 ( -10.354 -5.978 -2.536) 12.222 11.394 ( -18.155 -10.482 -6.312) 21.893 11.778 ( 1.982 1.145 1.309) 2.637 13.332 ( 6.245 3.606 -6.945) 10.011 14.357 ( 2.738 1.581 15.400) 15.722 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 17.965 10.372 7.504) 22.060 2.676 ( 17.719 10.230 4.952) 21.051 3.372 ( 0.278 0.160 -10.545) 10.550 4.048 ( -3.938 -2.274 13.723) 14.457 4.206 ( 17.288 9.981 -5.029) 20.587 4.307 ( 4.445 2.566 3.866) 6.425 4.651 ( 0.437 0.252 -11.677) 11.688 5.216 ( 12.887 7.440 -4.942) 15.680 5.544 ( 0.315 0.182 -0.109) 0.380 9.308 ( -12.597 -7.273 -0.587) 14.558 10.072 ( -5.096 -2.942 -2.970) 6.591 10.995 ( -17.228 -9.946 -3.042) 20.124 11.840 ( 3.257 1.880 0.618) 3.811 13.434 ( 3.048 1.760 -6.698) 7.567 14.402 ( 1.337 0.772 12.941) 13.033 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( 13.545 7.820 7.699) 17.432 3.041 ( 14.862 8.581 6.493) 18.349 3.360 ( -1.375 -0.794 -9.975) 10.101 3.865 ( -9.741 -5.624 0.975) 11.290 4.397 ( 3.342 1.930 2.738) 4.732 4.512 ( 8.501 4.908 -0.664) 9.838 4.653 ( 0.146 0.084 -4.298) 4.301 5.509 ( 11.574 6.683 -8.402) 15.786 5.586 ( 3.239 1.870 3.615) 5.202 9.052 ( -9.636 -5.564 -0.125) 11.128 10.019 ( 0.369 0.213 -2.722) 2.755 10.632 ( -14.891 -8.597 -0.615) 17.206 11.911 ( 2.866 1.655 0.198) 3.316 13.478 ( 1.137 0.656 -4.944) 5.116 14.422 ( 0.524 0.303 8.738) 8.759 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( 5.849 3.377 4.393) 8.057 3.320 ( -1.553 -0.897 -5.222) 5.521 3.338 ( 11.168 6.448 6.637) 14.503 3.641 ( -9.600 -5.542 -4.611) 12.006 4.449 ( 1.239 0.716 0.986) 1.738 4.611 ( 1.313 0.758 -0.653) 1.650 4.665 ( 0.712 0.411 -0.445) 0.934 5.630 ( 1.637 0.945 -1.664) 2.518 5.716 ( 4.644 2.681 -0.093) 5.363 8.899 ( -3.619 -2.089 -0.001) 4.179 10.081 ( 4.385 2.532 -1.770) 5.364 10.348 ( -9.465 -5.465 0.721) 10.953 11.958 ( 1.123 0.649 0.035) 1.298 13.492 ( 0.245 0.142 -1.830) 1.851 14.429 ( 0.129 0.074 3.097) 3.101 ======================= Grid point 16 (9/165) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 11.949 20.696 0.000) 23.898 1.070 ( 15.341 26.572 0.000) 30.682 1.666 ( 24.011 41.589 0.000) 48.023 3.238 ( 1.732 2.999 0.000) 3.463 3.481 ( 7.666 13.278 0.000) 15.332 4.065 ( 1.142 1.978 0.000) 2.284 4.559 ( 0.212 0.367 0.000) 0.423 5.109 ( -1.836 -3.181 0.000) 3.673 5.853 ( -3.095 -5.361 0.000) 6.191 10.011 ( -2.174 -3.765 0.000) 4.348 11.060 ( -12.054 -20.878 0.000) 24.108 11.749 ( -2.974 -5.152 0.000) 5.949 12.303 ( -7.059 -12.227 0.000) 14.118 12.769 ( 10.672 18.484 0.000) 21.344 14.111 ( 2.868 4.967 0.000) 5.736 ======================= Grid point 17 (10/165) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 16.354 18.798 3.268) 25.130 1.588 ( 17.402 22.431 2.392) 28.490 2.496 ( 30.161 33.210 -2.687) 44.942 3.306 ( 1.536 4.777 -3.811) 6.301 3.768 ( 11.857 9.310 4.356) 15.692 4.132 ( 2.549 6.338 1.980) 7.113 4.560 ( 0.231 -0.841 -3.332) 3.444 5.039 ( -2.535 -3.054 -1.226) 4.154 5.732 ( -4.632 -5.448 -0.323) 7.159 9.902 ( -5.757 -5.243 -1.244) 7.885 10.664 ( -13.195 -15.195 -0.144) 20.124 11.634 ( -1.305 -12.395 -1.093) 12.512 12.045 ( -11.720 -5.432 -3.928) 13.502 13.097 ( 8.355 14.790 -3.578) 17.359 14.206 ( 4.474 1.450 9.218) 10.349 ======================= Grid point 18 (11/165) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 17.321 17.647 4.682) 25.167 2.079 ( 16.969 18.871 3.117) 25.569 3.284 ( 26.894 23.670 -2.261) 35.898 3.379 ( 2.513 7.861 -6.841) 10.719 3.999 ( 9.222 0.362 8.083) 12.268 4.269 ( 1.336 11.178 8.587) 14.159 4.568 ( 2.865 -0.530 -14.147) 14.444 4.988 ( -0.009 -0.976 -1.245) 1.582 5.610 ( -3.777 -4.107 -0.671) 5.620 9.711 ( -9.909 -6.800 -1.279) 12.085 10.339 ( -10.239 -10.705 -1.568) 14.896 11.424 ( -5.994 -19.006 -4.135) 20.354 11.870 ( -6.837 3.281 -0.347) 7.591 13.328 ( 3.802 11.827 -6.275) 13.918 14.284 ( 4.903 -1.858 12.988) 14.006 ======================= Grid point 19 (12/165) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 16.269 15.980 5.896) 23.554 2.520 ( 15.490 15.764 3.751) 22.416 3.407 ( -1.374 4.509 -9.136) 10.281 3.948 ( 20.619 16.578 5.044) 26.934 4.093 ( 3.912 -1.493 4.272) 5.982 4.329 ( -2.064 6.324 6.850) 9.549 4.639 ( 2.377 1.411 -15.298) 15.545 5.079 ( 9.731 4.546 -2.771) 11.093 5.539 ( -0.866 -1.937 -0.425) 2.164 9.449 ( -12.408 -7.628 -0.683) 14.582 10.117 ( -5.974 -7.034 -2.435) 9.544 11.095 ( -10.794 -17.783 -3.547) 21.103 11.857 ( -0.751 5.189 0.704) 5.291 13.459 ( 0.097 8.776 -7.276) 11.401 14.336 ( 4.572 -3.593 13.224) 14.446 ======================= Grid point 20 (13/165) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 13.319 13.420 7.030) 20.172 2.903 ( 13.415 12.715 4.551) 19.035 3.406 ( -2.799 2.671 -9.192) 9.973 3.980 ( -7.607 -2.570 5.247) 9.592 4.384 ( 2.526 5.372 4.383) 7.379 4.404 ( 11.534 8.959 -1.871) 14.724 4.659 ( -0.324 0.612 -6.857) 6.892 5.350 ( 14.026 5.982 -6.723) 16.665 5.546 ( 2.536 0.118 1.488) 2.943 9.171 ( -11.466 -6.853 -0.171) 13.360 10.004 ( -0.987 -3.911 -2.579) 4.787 10.743 ( -11.653 -14.950 -1.532) 19.016 11.917 ( 1.014 5.624 0.441) 5.732 13.512 ( -1.774 5.715 -6.331) 8.712 14.370 ( 3.737 -3.769 10.604) 11.858 ======================= Grid point 21 (14/165) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( 8.008 9.974 6.785) 14.479 3.204 ( 9.667 6.740 2.267) 12.001 3.377 ( -2.241 2.646 -4.089) 5.361 3.804 ( -11.283 0.506 -2.539) 11.576 4.456 ( 0.818 4.279 1.953) 4.775 4.590 ( 3.720 3.168 -0.326) 4.897 4.659 ( 0.044 0.299 -1.894) 1.918 5.579 ( 5.847 0.414 -7.323) 9.380 5.631 ( 7.403 2.548 3.994) 8.789 8.957 ( -6.850 -4.201 0.016) 8.035 10.008 ( 4.274 -1.455 -2.143) 4.998 10.431 ( -9.599 -11.429 0.156) 14.926 11.982 ( -0.101 5.441 0.174) 5.445 13.522 ( -1.986 3.462 -3.649) 5.408 14.390 ( 2.725 -3.355 5.843) 7.268 ======================= Grid point 22 (15/165) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( -2.489 4.311 -0.000) 4.978 3.280 ( 1.307 -2.264 0.000) 2.615 3.437 ( -0.988 1.712 0.000) 1.977 3.671 ( -5.459 9.456 0.000) 10.919 4.485 ( -1.738 3.011 -0.000) 3.476 4.627 ( -0.544 0.942 -0.000) 1.088 4.665 ( 0.260 -0.451 0.000) 0.520 5.620 ( 1.094 -1.895 -0.000) 2.188 5.723 ( 1.170 -2.027 0.000) 2.341 8.877 ( 0.123 -0.213 0.000) 0.246 10.074 ( 2.229 -3.861 0.000) 4.458 10.255 ( 1.793 -3.105 -0.000) 3.586 12.009 ( -2.525 4.374 -0.000) 5.051 13.521 ( -1.596 2.765 0.000) 3.193 14.396 ( 1.923 -3.331 0.000) 3.846 ======================= Grid point 33 (16/165) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 12.701 21.999 0.000) 25.403 2.032 ( 13.125 22.733 0.000) 26.249 3.160 ( 19.570 33.896 0.000) 39.139 3.412 ( 3.328 5.764 0.000) 6.656 3.911 ( 3.301 5.717 0.000) 6.601 4.324 ( 7.015 12.150 0.000) 14.030 4.531 ( -1.084 -1.878 0.000) 2.168 4.985 ( -1.173 -2.032 0.000) 2.347 5.623 ( -3.125 -5.413 0.000) 6.251 9.767 ( -5.158 -8.934 0.000) 10.316 10.375 ( -8.078 -13.992 0.000) 16.156 11.365 ( -8.541 -14.794 0.000) 17.082 11.954 ( -2.078 -3.599 0.000) 4.156 13.372 ( 7.320 12.678 0.000) 14.640 14.217 ( -0.082 -0.143 0.000) 0.165 ======================= Grid point 34 (17/165) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 13.846 19.874 2.180) 24.319 2.458 ( 12.841 19.628 1.510) 23.504 3.478 ( -0.148 5.282 -4.279) 6.799 3.802 ( 19.352 24.805 0.781) 31.470 4.010 ( 4.451 1.514 3.228) 5.703 4.451 ( -4.381 5.463 11.483) 13.450 4.583 ( 7.120 3.405 -14.767) 16.744 4.995 ( 3.857 2.236 -0.654) 4.506 5.536 ( -1.764 -3.245 -0.185) 3.698 9.554 ( -9.217 -9.565 -0.285) 13.286 10.137 ( -6.215 -9.749 -0.946) 11.600 11.065 ( -8.232 -17.860 -1.556) 19.727 11.921 ( -1.054 2.598 0.264) 2.816 13.567 ( 1.286 12.046 -4.830) 13.041 14.213 ( 3.012 -5.058 7.289) 9.369 ======================= Grid point 35 (18/165) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 12.575 16.956 4.130) 21.510 2.839 ( 11.397 16.679 2.217) 20.322 3.486 ( -2.994 2.443 -5.926) 7.075 4.048 ( -1.125 1.466 5.781) 6.069 4.290 ( 13.863 14.212 -0.503) 19.860 4.446 ( -1.727 6.338 4.284) 7.843 4.669 ( 0.698 1.538 -7.563) 7.750 5.177 ( 12.022 5.088 -4.442) 13.789 5.509 ( 1.135 -0.995 0.734) 1.679 9.288 ( -10.962 -9.007 -0.055) 14.188 9.983 ( -2.648 -6.484 -1.592) 7.183 10.749 ( -8.719 -17.359 -1.461) 19.481 11.964 ( 0.822 6.031 0.489) 6.107 13.646 ( -4.336 9.876 -7.303) 13.026 14.230 ( 5.984 -6.971 10.132) 13.677 ======================= Grid point 36 (19/165) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( 9.465 13.448 6.081) 17.533 3.149 ( 7.845 12.073 0.108) 14.398 3.440 ( -3.131 0.277 -3.189) 4.477 3.997 ( -7.648 4.690 -0.271) 8.975 4.507 ( -0.081 7.733 2.615) 8.163 4.547 ( 5.974 5.396 0.591) 8.072 4.674 ( -0.932 0.995 -2.955) 3.254 5.429 ( 12.003 1.838 -7.983) 14.532 5.552 ( 4.029 0.418 3.862) 5.596 9.039 ( -8.760 -6.799 0.094) 11.089 9.925 ( 1.931 -4.038 -1.696) 4.786 10.448 ( -8.013 -14.799 -0.467) 16.835 12.047 ( 0.535 7.572 0.383) 7.600 13.634 ( -5.663 6.428 -5.552) 10.208 14.270 ( 5.958 -6.144 7.570) 11.426 ======================= Grid point 37 (20/165) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( 3.301 9.994 5.569) 11.907 3.256 ( -1.323 -0.758 -6.616) 6.789 3.459 ( 1.808 4.941 3.857) 6.523 3.913 ( -9.668 10.134 -2.237) 14.184 4.566 ( -2.046 7.137 0.974) 7.489 4.632 ( 1.609 0.693 0.273) 1.773 4.666 ( -0.981 0.966 -0.665) 1.529 5.557 ( 4.093 -2.352 -3.233) 5.721 5.644 ( 5.514 -1.601 1.642) 5.972 8.887 ( -3.031 -3.095 0.053) 4.333 9.961 ( 5.523 -3.295 -1.077) 6.520 10.216 ( -3.872 -10.022 0.324) 10.749 12.110 ( -2.090 7.311 0.148) 7.605 13.603 ( -3.982 4.829 -1.967) 6.561 14.300 ( 4.276 -5.672 2.673) 7.590 ======================= Grid point 49 (21/165) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 10.883 18.851 0.000) 21.767 2.828 ( 10.539 18.254 0.000) 21.078 3.528 ( -0.230 -0.398 0.000) 0.459 4.062 ( 2.067 3.581 0.000) 4.135 4.237 ( 10.893 18.867 0.000) 21.786 4.511 ( 1.739 3.013 0.000) 3.479 4.665 ( 1.811 3.136 0.000) 3.621 5.090 ( 4.294 7.437 0.000) 8.588 5.494 ( -0.504 -0.874 0.000) 1.009 9.341 ( -7.006 -12.135 0.000) 14.013 9.973 ( -4.015 -6.954 0.000) 8.029 10.732 ( -9.469 -16.401 0.000) 18.938 11.989 ( 2.644 4.580 0.000) 5.289 13.768 ( 4.520 7.828 0.000) 9.039 14.109 ( -2.755 -4.772 0.000) 5.511 ======================= Grid point 50 (22/165) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 9.379 14.829 2.343) 17.702 3.154 ( 8.243 15.412 -0.256) 17.479 3.478 ( -2.838 -2.960 -1.104) 4.247 4.121 ( -0.761 5.368 0.193) 5.425 4.507 ( 5.831 7.563 0.121) 9.551 4.597 ( 0.851 9.324 2.580) 9.712 4.697 ( -0.079 1.385 -1.882) 2.339 5.263 ( 9.017 3.678 -3.732) 10.429 5.504 ( 1.777 0.348 1.261) 2.207 9.102 ( -7.907 -9.849 0.074) 12.631 9.874 ( -0.956 -4.476 -0.646) 4.622 10.431 ( -7.894 -15.173 -0.329) 17.107 12.095 ( 2.669 7.288 0.224) 7.764 13.824 ( -7.357 8.137 -6.553) 12.778 14.082 ( 7.358 -7.865 7.354) 13.041 ======================= Grid point 51 (23/165) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( 6.879 10.716 5.035) 13.693 3.317 ( -3.894 2.717 -9.001) 10.176 3.461 ( 3.920 4.568 5.846) 8.391 4.140 ( -5.012 9.012 -1.531) 10.425 4.603 ( 1.960 0.387 0.216) 2.009 4.687 ( -1.741 8.444 -2.329) 8.930 4.705 ( -1.199 4.378 3.788) 5.912 5.430 ( 8.358 -1.192 -5.627) 10.146 5.545 ( 3.371 -1.700 3.202) 4.950 8.911 ( -4.896 -6.127 0.083) 7.844 9.856 ( 2.917 -2.839 -0.784) 4.146 10.184 ( -5.276 -12.200 0.027) 13.292 12.201 ( 0.542 7.850 0.225) 7.872 13.750 ( -7.403 5.376 -3.721) 9.877 14.145 ( 7.021 -6.440 4.301) 10.453 ======================= Grid point 52 (24/165) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( -3.460 5.993 -0.000) 6.920 3.226 ( 0.173 -0.300 0.000) 0.347 3.540 ( -1.789 3.099 -0.000) 3.579 4.139 ( -6.695 11.596 -0.000) 13.390 4.615 ( 1.135 -1.966 0.000) 2.270 4.699 ( -1.120 1.940 -0.000) 2.240 4.734 ( -5.736 9.935 0.000) 11.472 5.496 ( 2.217 -3.840 -0.000) 4.434 5.569 ( 3.273 -5.669 0.000) 6.546 8.838 ( 1.123 -1.945 0.000) 2.246 9.887 ( 2.307 -3.997 0.000) 4.615 10.059 ( 3.469 -6.009 -0.000) 6.939 12.246 ( -3.568 6.181 -0.000) 7.137 13.710 ( -3.623 6.275 0.000) 7.245 14.174 ( 4.174 -7.229 0.000) 8.348 ======================= Grid point 66 (25/165) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( 6.372 11.036 0.000) 12.743 3.397 ( -2.624 -4.544 0.000) 5.247 3.420 ( 6.461 11.191 0.000) 12.922 4.228 ( 3.088 5.348 0.000) 6.176 4.586 ( 0.558 0.966 0.000) 1.116 4.720 ( 0.479 0.830 0.000) 0.958 4.785 ( 5.339 9.248 0.000) 10.678 5.329 ( 2.026 3.509 0.000) 4.051 5.508 ( -0.284 -0.491 0.000) 0.567 8.924 ( -4.616 -7.995 0.000) 9.232 9.817 ( -0.730 -1.265 0.000) 1.461 10.167 ( -6.861 -11.884 0.000) 13.722 12.235 ( 3.860 6.686 0.000) 7.721 13.925 ( -1.968 -3.409 0.000) 3.936 13.968 ( 1.268 2.196 0.000) 2.536 ======================= Grid point 67 (26/165) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 4.618 6.347 2.495) 8.236 3.301 ( -4.791 -2.000 -3.213) 6.106 3.577 ( 2.017 5.054 1.041) 5.540 4.316 ( -1.474 8.751 -0.433) 8.885 4.570 ( 0.285 -3.582 0.158) 3.597 4.729 ( -0.424 1.122 -0.223) 1.220 4.922 ( -2.018 11.439 0.867) 11.648 5.402 ( 5.138 -1.345 -2.534) 5.884 5.476 ( -0.122 -5.192 1.788) 5.493 8.812 ( -1.408 -3.746 0.014) 4.002 9.826 ( 2.062 -0.045 -0.178) 2.070 9.983 ( -2.599 -8.356 0.074) 8.751 12.332 ( 0.252 5.196 0.046) 5.202 13.844 ( -5.458 4.430 -1.258) 7.141 14.027 ( 5.219 -5.570 1.320) 7.746 ======================= Grid point 82 (27/165) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( -1.256 -2.175 0.000) 2.512 3.261 ( 1.256 2.175 0.000) 2.512 3.627 ( -0.000 -0.000 0.000) 0.000 4.469 ( -3.360 -5.820 0.000) 6.720 4.469 ( 3.360 5.820 0.000) 6.720 4.740 ( -0.000 -0.000 0.000) 0.000 5.062 ( -0.000 -0.000 0.000) 0.000 5.393 ( -0.662 -1.147 0.000) 1.324 5.393 ( 0.662 1.147 0.000) 1.324 8.775 ( -0.000 -0.000 0.000) 0.000 9.863 ( -1.988 -3.444 0.000) 3.977 9.863 ( 1.988 3.444 0.000) 3.977 12.385 ( -0.000 -0.000 0.000) 0.000 13.929 ( -2.295 -3.976 0.000) 4.591 13.929 ( 2.295 3.976 0.000) 4.591 ======================= Grid point 241 (28/165) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.000 -0.000 30.539) 30.539 0.636 ( 0.000 0.000 30.539) 30.539 1.033 ( 0.000 0.000 49.869) 49.869 3.074 ( 0.000 0.000 -10.130) 10.130 3.074 ( 0.000 -0.000 -10.130) 10.130 4.068 ( 0.000 0.000 2.590) 2.590 4.068 ( 0.000 -0.000 2.590) 2.590 5.537 ( 0.000 0.000 -29.155) 29.155 6.555 ( 0.000 -0.000 16.120) 16.120 10.116 ( -0.000 -0.000 3.395) 3.395 10.116 ( 0.000 0.000 3.395) 3.395 11.814 ( 0.000 -0.000 -2.784) 2.784 11.814 ( 0.000 0.000 -2.784) 2.784 12.597 ( -0.000 0.000 -0.687) 0.687 15.726 ( 0.000 -0.000 1.026) 1.026 ======================= Grid point 242 (29/165) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 17.487 10.096 16.299) 25.950 0.849 ( 13.431 7.754 26.259) 30.497 1.446 ( 28.179 16.269 36.820) 49.137 3.053 ( -0.111 -0.064 -11.457) 11.458 3.228 ( 11.370 6.564 -8.699) 15.749 4.088 ( 1.243 0.718 2.823) 3.166 4.236 ( 10.367 5.985 -7.647) 14.205 5.357 ( -13.587 -7.845 -13.938) 20.986 6.097 ( -18.428 -10.639 20.899) 29.825 10.065 ( -3.356 -1.938 2.112) 4.413 10.819 ( 24.771 14.301 -29.200) 40.875 11.723 ( -5.368 -3.099 -7.318) 9.590 11.820 ( -0.411 -0.238 -1.618) 1.686 12.748 ( 11.355 6.556 1.116) 13.159 15.070 ( -32.594 -18.818 35.190) 51.525 ======================= Grid point 243 (30/165) ======================= q-point: ( 0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 17.352 10.018 20.574) 28.718 1.244 ( 25.339 14.629 2.915) 29.403 2.150 ( 33.523 19.354 23.320) 45.191 3.064 ( 1.031 0.595 -12.263) 12.321 3.553 ( 16.786 9.692 -7.904) 20.933 4.126 ( 2.205 1.273 2.854) 3.824 4.415 ( 5.124 2.958 -6.527) 8.809 5.084 ( -9.258 -5.345 -5.333) 11.947 5.824 ( -8.955 -5.170 3.184) 10.819 9.964 ( -5.798 -3.348 0.737) 6.736 10.881 ( -11.756 -6.788 -4.550) 14.317 11.618 ( -5.804 -3.351 -23.090) 24.043 11.802 ( -1.020 -0.589 -0.297) 1.214 13.007 ( 10.532 6.080 7.075) 14.069 14.654 ( -7.101 -4.100 24.712) 26.036 ======================= Grid point 244 (31/165) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 19.174 11.070 16.167) 27.415 1.798 ( 23.636 13.646 1.115) 27.315 2.914 ( 33.976 19.616 12.408) 41.148 3.094 ( 1.479 0.854 -12.453) 12.569 3.937 ( 16.205 9.356 -11.090) 21.751 4.188 ( 3.279 1.893 2.572) 4.577 4.463 ( -0.545 -0.314 0.969) 1.155 4.955 ( -2.251 -1.300 -4.052) 4.814 5.646 ( -6.947 -4.011 -2.424) 8.380 9.801 ( -8.766 -5.061 -0.112) 10.123 10.542 ( -15.912 -9.187 2.607) 18.558 11.428 ( -10.602 -6.121 -20.552) 23.922 11.786 ( -0.176 -0.102 0.605) 0.638 13.203 ( 7.013 4.049 7.136) 10.794 14.605 ( 0.471 0.272 13.893) 13.904 ======================= Grid point 245 (32/165) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 19.092 11.023 12.606) 25.395 2.297 ( 20.851 12.038 1.093) 24.102 3.127 ( 1.475 0.851 -11.734) 11.857 3.641 ( 30.048 17.348 5.227) 35.088 4.182 ( 2.511 1.450 -22.157) 22.345 4.270 ( 3.863 2.230 1.836) 4.824 4.450 ( 1.869 1.079 14.108) 14.272 4.981 ( 4.603 2.658 -1.376) 5.491 5.533 ( -2.513 -1.451 -3.025) 4.191 9.573 ( -11.359 -6.558 -0.095) 13.116 10.223 ( -11.987 -6.921 0.741) 13.862 11.164 ( -12.635 -7.295 -13.706) 20.018 11.801 ( 1.520 0.878 0.750) 1.908 13.326 ( 4.161 2.402 4.531) 6.604 14.619 ( 0.168 0.097 9.195) 9.197 ======================= Grid point 246 (33/165) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 16.214 9.361 8.523) 20.571 2.735 ( 18.302 10.567 0.699) 21.145 3.162 ( 1.759 1.015 -9.041) 9.266 4.052 ( -8.743 -5.048 -8.806) 13.396 4.233 ( 19.299 11.143 -2.860) 22.468 4.353 ( 3.419 1.974 0.627) 3.997 4.528 ( 3.194 1.844 5.890) 6.949 5.154 ( 9.976 5.760 -0.766) 11.544 5.550 ( 4.102 2.368 1.007) 4.842 9.307 ( -11.898 -6.870 0.538) 13.750 10.018 ( -6.171 -3.563 -1.956) 7.389 10.873 ( -13.171 -7.604 -7.842) 17.111 11.850 ( 2.714 1.567 0.338) 3.152 13.400 ( 2.643 1.526 2.679) 4.061 14.601 ( -1.808 -1.044 5.892) 6.251 ======================= Grid point 247 (34/165) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.735 ( 8.460 4.884 0.465) 9.780 3.117 ( 15.629 9.023 -0.426) 18.052 3.224 ( 4.383 2.531 -1.176) 5.196 3.789 ( -13.057 -7.539 -5.562) 16.070 4.414 ( 1.829 1.056 -0.973) 2.326 4.544 ( 7.104 4.101 -4.833) 9.520 4.594 ( 3.873 2.236 5.220) 6.874 5.378 ( 8.915 5.147 -2.930) 10.703 5.699 ( 8.245 4.760 6.638) 11.606 9.064 ( -9.212 -5.319 1.250) 10.711 9.949 ( -0.028 -0.016 -3.663) 3.663 10.586 ( -12.109 -6.991 -3.602) 14.439 11.912 ( 2.519 1.454 -0.174) 2.914 13.454 ( 2.385 1.377 2.367) 3.632 14.539 ( -3.642 -2.103 2.312) 4.799 ======================= Grid point 248 (35/165) ======================= q-point: ( 0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( -1.494 -0.863 -7.897) 8.083 3.362 ( 7.119 4.110 8.032) 11.493 3.401 ( 3.720 2.148 -12.292) 13.021 3.520 ( -4.919 -2.840 5.973) 8.243 4.429 ( -0.547 -0.316 -2.847) 2.916 4.613 ( 1.698 0.981 -1.820) 2.676 4.682 ( 2.268 1.310 3.223) 4.153 5.521 ( 3.660 2.113 -3.793) 5.679 5.864 ( 5.201 3.003 9.401) 11.155 8.917 ( -3.508 -2.025 1.661) 4.378 10.006 ( 4.340 2.506 -4.979) 7.065 10.355 ( -7.491 -4.325 -0.170) 8.652 11.953 ( 0.998 0.576 -0.484) 1.250 13.512 ( 2.758 1.592 3.473) 4.712 14.443 ( -4.781 -2.760 -1.709) 5.779 ======================= Grid point 249 (36/165) ======================= q-point: (-0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( -7.651 -4.417 -8.934) 12.565 3.173 ( -12.930 -7.465 -10.535) 18.272 3.504 ( 5.010 2.893 10.759) 12.216 3.672 ( 7.155 4.131 1.345) 8.371 4.389 ( -2.943 -1.699 -4.752) 5.842 4.652 ( 2.091 1.207 -0.502) 2.466 4.693 ( -1.367 -0.789 4.542) 4.809 5.545 ( -1.308 -0.755 -4.141) 4.408 5.895 ( -2.732 -1.577 10.939) 11.385 8.917 ( 3.545 2.047 1.664) 4.419 10.056 ( -1.039 -0.600 -4.184) 4.352 10.344 ( 7.788 4.496 0.664) 9.017 11.952 ( -1.134 -0.655 -0.528) 1.412 13.577 ( 2.950 1.703 5.738) 6.674 14.330 ( -5.160 -2.979 -5.859) 8.356 ======================= Grid point 250 (37/165) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( -12.137 -7.007 -6.658) 15.516 2.878 ( -13.604 -7.854 -9.017) 18.113 3.576 ( 1.379 0.796 10.407) 10.528 3.769 ( 1.470 0.849 -5.752) 5.997 4.305 ( -4.405 -2.543 -6.045) 7.901 4.603 ( -6.947 -4.011 5.734) 9.860 4.721 ( 4.025 2.324 2.585) 5.318 5.474 ( -4.854 -2.803 -4.475) 7.173 5.754 ( -8.886 -5.130 11.721) 15.578 9.069 ( 9.633 5.562 1.411) 11.212 10.043 ( 1.147 0.662 -0.705) 1.500 10.615 ( 14.854 8.576 -1.860) 17.253 11.905 ( -2.951 -1.704 -0.424) 3.434 13.637 ( 2.229 1.287 9.334) 9.682 14.216 ( -4.939 -2.852 -9.973) 11.488 ======================= Grid point 251 (38/165) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( -15.630 -9.024 -2.966) 18.290 2.551 ( -15.833 -9.141 -6.404) 19.372 3.566 ( -2.180 -1.259 7.696) 8.097 3.741 ( -4.093 -2.363 -14.078) 14.850 4.204 ( -4.265 -2.463 -5.642) 7.490 4.360 ( -14.877 -8.589 8.558) 19.193 4.823 ( 4.579 2.644 4.527) 6.961 5.304 ( -10.956 -6.326 1.351) 12.723 5.582 ( -4.330 -2.500 4.999) 7.070 9.328 ( 12.965 7.485 1.278) 15.025 10.123 ( 6.028 3.480 1.674) 7.159 10.979 ( 17.230 9.948 -4.321) 20.360 11.828 ( -3.634 -2.098 -0.441) 4.219 13.665 ( -0.019 -0.011 14.683) 14.683 14.113 ( -4.120 -2.378 -13.876) 14.669 ======================= Grid point 252 (39/165) ======================= q-point: (-0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -17.848 -10.304 1.492) 20.663 2.160 ( -19.164 -11.064 -3.137) 22.350 3.485 ( -4.860 -2.806 2.925) 6.329 3.546 ( -15.351 -8.863 -10.449) 20.576 3.979 ( -16.878 -9.745 3.072) 19.730 4.123 ( -2.860 -1.651 -3.287) 4.660 4.888 ( -0.945 -0.545 6.685) 6.773 5.046 ( -8.567 -4.946 2.642) 10.239 5.572 ( 2.743 1.584 -1.018) 3.327 9.624 ( 12.806 7.394 1.682) 14.883 10.306 ( 9.994 5.770 2.845) 11.886 11.373 ( 17.483 10.094 -7.662) 21.593 11.754 ( -2.723 -1.572 -0.905) 3.272 13.620 ( -4.428 -2.557 18.935) 19.613 14.042 ( -1.809 -1.044 -13.630) 13.789 ======================= Grid point 253 (40/165) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -18.292 -10.561 6.690) 22.156 1.695 ( -22.059 -12.736 0.490) 25.476 3.016 ( -30.163 -17.415 11.010) 36.528 3.361 ( -5.840 -3.372 -1.974) 7.027 3.658 ( -12.850 -7.419 -12.894) 19.658 4.077 ( -1.349 -0.779 -0.620) 1.677 4.726 ( -9.235 -5.332 5.446) 11.974 5.020 ( 2.570 1.484 -3.067) 4.267 5.679 ( 6.332 3.656 -0.666) 7.342 9.879 ( 9.615 5.551 2.698) 11.426 10.558 ( 12.104 6.988 0.851) 14.003 11.716 ( -0.505 -0.292 -1.909) 1.996 11.736 ( 13.989 8.077 -12.805) 20.613 13.450 ( -10.941 -6.317 15.076) 19.670 14.061 ( 4.431 2.558 -0.009) 5.116 ======================= Grid point 254 (41/165) ======================= q-point: (-0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -16.113 -9.303 13.648) 23.074 1.190 ( -22.274 -12.860 7.079) 26.677 2.275 ( -34.700 -20.034 23.682) 46.543 3.235 ( -5.207 -3.006 -5.677) 8.269 3.374 ( -12.166 -7.024 -14.255) 20.014 4.059 ( -0.336 -0.194 1.155) 1.219 4.522 ( -9.543 -5.510 -2.749) 11.357 5.126 ( 7.474 4.315 -5.083) 10.016 5.841 ( 8.249 4.762 4.201) 10.410 10.045 ( 5.158 2.978 3.750) 7.038 10.813 ( 9.013 5.204 -8.463) 13.414 11.730 ( 1.618 0.934 -2.959) 3.499 11.940 ( 2.764 1.596 -18.962) 19.229 13.129 ( -17.153 -9.903 6.387) 20.811 14.305 ( 19.133 11.046 25.061) 33.408 ======================= Grid point 255 (42/165) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -8.920 -5.150 23.904) 26.029 0.763 ( -13.229 -7.637 22.814) 27.456 1.510 ( -32.126 -18.548 35.309) 51.213 3.135 ( -3.651 -2.108 -8.268) 9.281 3.145 ( -7.434 -4.292 -12.109) 14.843 4.058 ( 0.229 0.132 2.108) 2.125 4.274 ( -12.593 -7.271 -6.509) 15.932 5.364 ( 12.606 7.278 -14.083) 20.254 6.101 ( 17.980 10.381 21.017) 29.542 10.116 ( 1.393 0.804 4.049) 4.357 10.767 ( -21.407 -12.359 -29.523) 38.505 11.776 ( 2.129 1.229 -3.321) 4.132 11.858 ( -6.048 -3.492 -9.630) 11.895 12.758 ( -13.471 -7.777 0.457) 15.561 14.987 ( 41.704 24.078 37.961) 61.319 ======================= Grid point 257 (43/165) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 17.783 12.627 17.352) 27.871 1.076 ( 14.179 21.391 8.965) 27.185 2.010 ( 14.908 36.077 26.743) 47.318 3.116 ( -3.226 5.921 -11.014) 12.914 3.395 ( 12.973 10.428 -9.002) 18.923 4.083 ( 2.719 -0.249 1.690) 3.211 4.424 ( 1.814 10.482 -5.853) 12.142 5.161 ( -7.109 -9.506 -5.919) 13.264 5.887 ( -6.047 -9.315 6.705) 12.973 10.038 ( -5.364 -2.456 2.430) 6.380 10.896 ( -0.211 -7.617 -12.095) 14.295 11.662 ( -7.729 -4.172 -8.661) 12.335 11.903 ( -3.408 5.350 -12.781) 14.269 12.981 ( 5.109 16.323 5.092) 17.846 14.579 ( 0.107 -24.208 30.231) 38.729 ======================= Grid point 258 (44/165) ======================= q-point: ( 0.13 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 17.726 13.607 16.689) 27.891 1.592 ( 20.238 20.208 0.294) 28.601 2.663 ( 23.280 30.703 16.303) 41.838 3.135 ( -1.907 6.366 -11.847) 13.584 3.748 ( 16.194 9.834 -8.077) 20.596 4.139 ( 3.649 0.457 0.162) 3.681 4.514 ( -1.166 6.725 -0.023) 6.826 4.996 ( -4.639 -3.163 -4.570) 7.239 5.710 ( -6.265 -6.312 -0.856) 8.935 9.898 ( -7.584 -4.143 0.754) 8.675 10.669 ( -11.296 -13.413 1.385) 17.591 11.466 ( -7.271 -9.964 -14.803) 19.268 11.866 ( -4.573 3.148 -6.361) 8.443 13.194 ( 3.387 12.394 7.337) 14.796 14.497 ( 6.808 -10.156 16.011) 20.146 ======================= Grid point 259 (45/165) ======================= q-point: ( 0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 17.866 14.470 13.468) 26.645 2.105 ( 18.810 17.280 0.094) 25.543 3.169 ( -1.712 6.563 -11.842) 13.647 3.357 ( 26.398 24.428 7.318) 36.703 4.080 ( 13.009 5.361 -8.760) 16.574 4.200 ( 2.680 -0.781 -5.005) 5.730 4.533 ( -3.614 7.747 9.066) 12.461 4.951 ( 0.846 0.815 -2.315) 2.596 5.565 ( -4.246 -4.003 -3.276) 6.692 9.699 ( -10.321 -5.859 0.042) 11.868 10.342 ( -12.028 -10.846 2.240) 16.350 11.227 ( -7.943 -12.809 -13.363) 20.142 11.838 ( -2.269 3.606 -1.655) 4.571 13.336 ( 1.180 9.060 4.861) 10.349 14.534 ( 6.170 -6.775 10.219) 13.726 ======================= Grid point 260 (46/165) ======================= q-point: ( 0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 16.372 13.964 10.558) 23.969 2.555 ( 16.633 13.967 -0.288) 21.721 3.204 ( -1.669 6.765 -10.006) 12.193 3.982 ( 22.087 16.376 2.246) 27.587 4.157 ( -4.573 -3.287 -14.144) 15.224 4.282 ( 7.180 2.163 -0.453) 7.512 4.569 ( -2.082 7.992 9.539) 12.617 5.050 ( 7.747 4.365 -0.064) 8.892 5.514 ( 1.258 -0.473 -1.651) 2.129 9.445 ( -12.093 -6.903 0.265) 13.927 10.084 ( -7.820 -7.185 -0.465) 10.629 10.956 ( -9.131 -13.003 -8.790) 18.158 11.861 ( 0.086 4.608 -0.156) 4.611 13.417 ( -0.258 6.504 2.340) 6.917 14.553 ( 3.457 -6.315 7.240) 10.210 ======================= Grid point 261 (47/165) ======================= q-point: ( 0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 11.217 12.006 5.985) 17.487 2.927 ( 14.279 8.306 -2.291) 16.677 3.260 ( 0.268 9.123 -3.962) 9.949 3.949 ( -12.042 -4.462 -6.561) 14.421 4.388 ( 4.827 3.083 -3.250) 6.585 4.434 ( 11.784 8.214 -0.654) 14.379 4.602 ( -0.952 4.833 4.481) 6.659 5.259 ( 10.407 4.782 -1.308) 11.528 5.600 ( 7.279 2.538 3.610) 8.512 9.179 ( -11.061 -6.474 0.890) 12.847 9.947 ( -2.071 -3.639 -2.633) 4.946 10.676 ( -9.550 -11.967 -4.539) 15.970 11.921 ( 0.809 5.384 -0.099) 5.445 13.464 ( -0.316 4.724 1.398) 4.936 14.526 ( 0.624 -6.252 4.141) 7.525 ======================= Grid point 262 (48/165) ======================= q-point: ( 0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( 0.167 6.697 -4.200) 7.907 3.188 ( 11.628 2.066 0.295) 11.814 3.426 ( 5.582 13.596 3.941) 15.216 3.681 ( -14.846 -2.780 -5.540) 16.088 4.450 ( -0.082 2.880 -2.093) 3.561 4.600 ( 2.250 2.110 -3.712) 4.827 4.655 ( 2.552 3.125 4.423) 5.987 5.449 ( 7.269 2.171 -3.260) 8.257 5.769 ( 8.496 1.973 7.740) 11.661 8.973 ( -6.614 -4.159 1.403) 7.938 9.942 ( 3.680 -0.807 -3.829) 5.372 10.419 ( -7.841 -9.595 -1.263) 12.456 11.979 ( -0.369 5.334 -0.406) 5.363 13.507 ( 0.687 3.811 2.084) 4.398 14.456 ( -1.660 -6.078 0.414) 6.314 ======================= Grid point 263 (49/165) ======================= q-point: ( 0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( -7.533 1.885 -8.353) 11.405 3.320 ( -4.640 -1.846 -5.077) 7.121 3.461 ( -2.061 1.257 5.660) 6.153 3.649 ( 4.573 12.108 2.141) 13.119 4.441 ( -3.387 1.450 -3.969) 5.416 4.637 ( 1.210 1.382 -1.494) 2.368 4.698 ( 0.295 0.453 4.078) 4.113 5.533 ( 1.984 -0.664 -3.746) 4.291 5.872 ( 2.961 -2.376 9.555) 10.281 8.894 ( 0.178 -0.400 1.565) 1.625 10.018 ( 4.086 -1.653 -4.808) 6.522 10.274 ( 0.995 -3.316 1.484) 3.767 12.002 ( -2.599 4.245 -0.591) 5.013 13.565 ( 1.749 3.898 3.927) 5.803 14.357 ( -3.070 -5.925 -3.590) 7.578 ======================= Grid point 265 (50/165) ======================= q-point: (-0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( -12.553 -0.111 -6.734) 14.246 3.075 ( -15.733 -2.565 -8.821) 18.219 3.544 ( 4.019 1.267 9.063) 9.995 3.790 ( 0.483 7.587 -1.120) 7.684 4.371 ( -5.338 -0.426 -5.947) 8.002 4.659 ( -2.453 -1.842 2.370) 3.876 4.692 ( 1.410 2.111 3.428) 4.265 5.512 ( -2.416 -2.313 -4.296) 5.445 5.809 ( -4.609 -7.146 11.039) 13.935 8.972 ( 7.080 3.538 1.381) 8.034 10.012 ( 0.922 -3.416 -1.957) 4.044 10.424 ( 13.900 3.111 -0.174) 14.244 11.974 ( -4.631 2.615 -0.552) 5.347 13.638 ( 1.676 4.859 6.726) 8.465 14.243 ( -3.476 -6.036 -7.496) 10.232 ======================= Grid point 266 (51/165) ======================= q-point: (-0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -17.250 -1.016 -3.170) 17.568 2.770 ( -17.344 -3.292 -7.732) 19.273 3.584 ( -0.020 -0.215 6.467) 6.471 3.811 ( -4.237 3.552 -7.473) 9.296 4.265 ( -5.589 -1.728 -6.769) 8.947 4.514 ( -10.703 -4.871 6.677) 13.523 4.771 ( 4.241 2.575 3.690) 6.184 5.408 ( -7.330 -4.142 -2.470) 8.774 5.623 ( -6.142 -7.756 9.222) 13.525 9.185 ( 11.941 6.228 1.098) 13.512 10.039 ( 5.232 -0.970 0.499) 5.344 10.733 ( 18.333 3.226 -2.250) 18.751 11.906 ( -5.523 1.577 -0.546) 5.769 13.704 ( -0.520 5.862 11.181) 12.636 14.129 ( -2.733 -6.025 -11.483) 13.252 ======================= Grid point 267 (52/165) ======================= q-point: (-0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( -20.949 -1.421 1.160) 21.029 2.420 ( -20.208 -4.207 -5.184) 21.282 3.537 ( -3.954 -2.367 1.070) 4.731 3.712 ( -10.536 -0.323 -11.544) 15.633 4.148 ( -7.878 -4.396 0.451) 9.033 4.224 ( -14.279 -3.495 2.296) 14.878 4.861 ( 3.453 0.869 5.035) 6.167 5.166 ( -12.284 -7.634 4.860) 15.258 5.536 ( 1.159 -2.024 0.067) 2.333 9.469 ( 13.584 6.693 1.124) 15.185 10.169 ( 9.939 1.173 2.315) 10.272 11.079 ( 20.209 0.157 -4.814) 20.775 11.835 ( -4.683 2.561 -1.160) 5.462 13.707 ( -5.302 3.197 15.653) 16.833 14.054 ( -0.641 -2.226 -13.080) 13.284 ======================= Grid point 268 (53/165) ======================= q-point: (-0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -22.873 -0.679 6.022) 23.662 2.006 ( -23.976 -4.351 -2.337) 24.479 3.363 ( -23.961 -8.650 -1.905) 25.546 3.422 ( -8.232 -4.827 -0.314) 9.548 3.859 ( -14.951 -1.534 -2.514) 15.238 4.118 ( -3.282 0.960 -4.164) 5.388 4.817 ( -7.768 -6.204 8.632) 13.166 4.990 ( 0.024 -1.532 -1.280) 1.996 5.593 ( 5.881 0.568 -1.846) 6.190 9.745 ( 11.980 4.580 1.685) 12.936 10.387 ( 13.534 2.585 2.728) 14.046 11.385 ( 18.543 -6.272 -7.279) 20.884 11.823 ( -0.979 5.975 -3.872) 7.187 13.574 ( -9.820 -3.988 12.993) 16.768 14.079 ( 0.900 6.815 -3.853) 7.881 ======================= Grid point 269 (54/165) ======================= q-point: (-0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -22.563 2.489 11.892) 25.626 1.539 ( -26.976 -2.752 0.973) 27.134 2.731 ( -36.119 -10.577 16.406) 41.057 3.259 ( -5.503 -6.936 -8.162) 12.042 3.618 ( -15.823 3.327 -9.940) 18.980 4.088 ( -2.038 1.862 -0.608) 2.826 4.617 ( -7.934 -5.769 2.217) 10.057 5.030 ( 5.147 -0.682 -4.126) 6.632 5.725 ( 8.411 0.842 -0.031) 8.453 9.943 ( 8.402 0.522 2.398) 8.753 10.659 ( 14.650 3.367 -0.472) 15.040 11.564 ( 11.907 -8.151 -7.560) 16.290 11.905 ( 3.334 2.936 -10.852) 11.726 13.312 ( -14.165 -7.708 8.958) 18.447 14.229 ( 5.887 13.912 12.051) 19.324 ======================= Grid point 274 (55/165) ======================= q-point: ( 0.13 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 15.913 17.712 11.644) 26.505 1.997 ( 15.758 21.009 -1.977) 26.336 3.255 ( 12.766 25.243 1.166) 28.312 3.299 ( -0.111 13.228 -3.912) 13.795 3.919 ( 12.446 7.962 -2.732) 15.026 4.152 ( 3.275 1.071 -6.739) 7.569 4.679 ( -2.881 10.223 8.148) 13.387 4.963 ( -1.641 -0.333 -2.418) 2.941 5.591 ( -4.163 -5.572 -2.652) 7.444 9.779 ( -6.593 -8.528 0.877) 10.815 10.403 ( -8.928 -13.270 2.894) 16.254 11.262 ( -11.588 -11.177 -9.377) 18.631 11.887 ( -0.162 -0.273 -4.669) 4.679 13.450 ( -0.982 13.184 5.435) 14.294 14.301 ( 10.470 -9.613 7.624) 16.129 ======================= Grid point 275 (56/165) ======================= q-point: ( 0.20 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 15.819 16.738 10.208) 25.191 2.446 ( 14.876 17.516 -2.121) 23.078 3.326 ( -3.128 8.873 -9.788) 13.576 3.804 ( 19.044 20.016 -0.264) 27.629 4.142 ( 5.080 0.166 5.783) 7.699 4.214 ( 3.822 5.222 -14.718) 16.078 4.715 ( -4.357 8.803 10.253) 14.198 4.993 ( 3.586 4.309 0.759) 5.657 5.500 ( -1.300 -2.575 -3.071) 4.214 9.556 ( -9.512 -9.127 0.293) 13.186 10.139 ( -8.355 -9.713 1.308) 12.878 10.969 ( -9.092 -13.448 -7.143) 17.735 11.903 ( 0.500 3.279 -1.572) 3.671 13.532 ( -3.018 10.601 1.131) 11.081 14.369 ( 8.488 -9.698 6.967) 14.651 ======================= Grid point 276 (57/165) ======================= q-point: ( 0.27 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( 14.075 14.909 8.647) 22.252 2.821 ( 11.171 13.186 -4.016) 17.742 3.366 ( -1.817 8.945 -5.161) 10.486 4.076 ( -5.669 -1.873 -2.818) 6.602 4.267 ( 14.217 10.019 -10.200) 20.162 4.379 ( 5.550 7.932 1.714) 9.832 4.707 ( -4.326 5.786 6.681) 9.840 5.148 ( 7.729 5.703 1.689) 9.753 5.514 ( 4.393 0.416 0.041) 4.413 9.294 ( -10.728 -8.764 0.516) 13.862 9.953 ( -4.321 -6.060 -1.061) 7.517 10.692 ( -8.134 -13.796 -3.799) 16.460 11.965 ( 1.251 6.015 -0.372) 6.155 13.562 ( -3.850 8.024 -0.887) 8.944 14.395 ( 5.657 -9.447 5.460) 12.291 ======================= Grid point 277 (58/165) ======================= q-point: ( 0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( 6.913 13.118 4.783) 15.581 3.052 ( 6.853 4.903 -6.391) 10.576 3.471 ( 3.307 10.615 4.208) 11.888 3.913 ( -12.164 1.831 -6.415) 13.873 4.473 ( 2.895 5.784 -3.971) 7.590 4.553 ( 5.865 3.811 -2.245) 7.346 4.698 ( -2.573 4.882 4.321) 7.009 5.332 ( 8.581 2.745 -1.085) 9.074 5.636 ( 8.261 0.758 4.542) 9.458 9.050 ( -8.504 -6.835 0.937) 10.951 9.881 ( 0.991 -3.060 -2.324) 3.968 10.434 ( -7.048 -12.470 -0.971) 14.357 12.048 ( 0.342 7.478 -0.282) 7.491 13.571 ( -2.787 6.041 -0.478) 6.670 14.376 ( 2.633 -8.740 2.453) 9.452 ======================= Grid point 278 (59/165) ======================= q-point: ( 0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.977 ( -6.580 5.853 -6.834) 11.147 3.250 ( 9.752 4.532 4.494) 11.655 3.578 ( -4.349 1.008 6.735) 8.080 3.788 ( -6.151 14.067 -7.518) 17.095 4.525 ( -2.690 4.536 -3.211) 6.174 4.626 ( 1.796 0.600 -2.735) 3.327 4.712 ( -0.872 3.063 4.024) 5.132 5.465 ( 5.381 -0.354 -2.834) 6.092 5.761 ( 6.598 -2.944 7.007) 10.065 8.900 ( -2.898 -3.350 1.170) 4.581 9.916 ( 5.059 -1.801 -2.914) 6.110 10.235 ( -3.046 -8.875 1.256) 9.467 12.105 ( -2.375 7.184 -0.555) 7.587 13.597 ( -0.444 5.474 1.377) 5.662 14.316 ( -0.046 -8.141 -1.241) 8.235 ======================= Grid point 279 (60/165) ======================= q-point: (-0.53 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( -10.690 3.176 -5.843) 12.590 3.333 ( -12.372 2.979 -2.943) 13.062 3.474 ( 3.437 -0.070 6.346) 7.217 3.899 ( -1.199 12.919 -0.973) 13.011 4.477 ( -6.269 1.968 -5.957) 8.870 4.654 ( 0.922 0.115 -0.722) 1.176 4.717 ( -1.278 1.886 4.595) 5.129 5.505 ( 0.922 -1.919 -3.419) 4.028 5.770 ( 0.371 -7.947 8.616) 11.727 8.898 ( 4.214 0.714 1.101) 4.413 9.949 ( 1.660 -4.741 -2.229) 5.495 10.231 ( 9.434 -1.483 1.725) 9.705 12.101 ( -5.390 5.367 -0.651) 7.634 13.666 ( 1.599 6.662 3.678) 7.776 14.219 ( -1.930 -8.129 -4.692) 9.582 ======================= Grid point 280 (61/165) ======================= q-point: (-0.47 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.684 ( -14.873 2.658 -2.232) 15.272 3.067 ( -18.717 1.320 -6.221) 19.768 3.551 ( 3.290 -0.538 4.979) 5.992 3.954 ( -4.842 8.778 -1.997) 10.222 4.366 ( -7.689 -0.232 -8.484) 11.452 4.614 ( -5.229 -2.465 3.619) 6.820 4.743 ( 1.934 2.824 3.436) 4.850 5.467 ( -3.236 -2.006 -3.720) 5.323 5.628 ( -5.124 -10.934 9.881) 15.603 9.047 ( 10.319 3.824 0.806) 11.034 9.940 ( 3.506 -3.661 -0.402) 5.085 10.455 ( 16.169 0.198 0.201) 16.172 12.036 ( -6.931 3.306 -0.560) 7.699 13.773 ( 1.504 9.067 6.812) 11.440 14.098 ( -2.432 -8.797 -7.919) 12.083 ======================= Grid point 281 (62/165) ======================= q-point: (-0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( -19.615 2.546 2.436) 19.929 2.748 ( -20.458 0.744 -6.035) 21.343 3.555 ( -1.090 -2.861 -0.977) 3.213 3.912 ( -9.125 6.612 -4.743) 12.226 4.230 ( -6.707 -1.962 -7.980) 10.607 4.430 ( -12.763 -3.387 5.404) 14.268 4.812 ( 3.164 1.355 4.411) 5.595 5.297 ( -11.678 -7.608 5.027) 14.817 5.496 ( -0.080 -4.086 0.798) 4.164 9.296 ( 13.611 4.688 0.570) 14.407 10.010 ( 8.036 -1.790 0.971) 8.290 10.744 ( 18.320 -1.494 -1.929) 18.482 11.949 ( -6.133 2.339 -0.816) 6.615 13.837 ( -5.249 3.982 9.989) 11.966 14.016 ( 2.512 -1.866 -9.296) 9.809 ======================= Grid point 282 (63/165) ======================= q-point: (-0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -22.855 2.969 6.988) 24.083 2.392 ( -23.051 1.144 -4.159) 23.451 3.457 ( -5.285 -5.792 -7.507) 10.856 3.730 ( -19.994 1.933 -4.211) 20.524 4.086 ( -10.639 -0.106 7.509) 13.022 4.206 ( -7.574 0.283 -9.017) 11.780 4.840 ( -0.814 -3.655 7.363) 8.260 5.031 ( -8.953 -5.205 3.830) 11.041 5.507 ( 3.708 -0.929 -2.688) 4.673 9.566 ( 13.472 2.669 0.661) 13.750 10.171 ( 12.427 -0.848 2.278) 12.663 11.024 ( 17.872 -4.139 -5.232) 19.077 11.892 ( -3.013 2.290 -2.071) 4.314 13.686 ( -8.762 -6.288 4.485) 11.680 14.129 ( 3.275 10.420 0.746) 10.948 ======================= Grid point 290 (64/165) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 13.721 15.508 6.619) 21.739 2.778 ( 11.809 16.678 -4.239) 20.870 3.477 ( -2.525 5.739 -4.835) 7.917 4.048 ( 9.960 4.342 -0.430) 10.874 4.198 ( 3.729 7.733 -11.059) 14.000 4.385 ( 4.762 10.959 1.822) 12.087 4.808 ( -2.405 0.934 5.812) 6.359 5.154 ( 0.883 11.625 6.148) 13.181 5.469 ( 0.618 -0.569 -2.233) 2.385 9.346 ( -7.042 -12.195 0.299) 14.086 9.976 ( -5.788 -6.847 0.401) 8.975 10.707 ( -9.771 -13.621 -2.457) 16.943 11.980 ( 3.397 4.827 -0.737) 5.948 13.733 ( -5.230 9.846 -2.376) 11.399 14.173 ( 8.367 -10.258 4.911) 14.119 ======================= Grid point 291 (65/165) ======================= q-point: ( 0.27 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 12.579 11.729 5.701) 18.119 3.070 ( 4.208 12.661 -6.104) 14.672 3.509 ( 1.358 5.140 2.801) 6.009 4.088 ( -4.509 3.344 -3.078) 6.403 4.429 ( 9.390 7.548 -11.389) 16.579 4.534 ( 2.367 6.682 1.544) 7.255 4.789 ( -1.916 2.781 4.373) 5.525 5.267 ( 2.384 6.437 3.818) 7.855 5.522 ( 5.358 0.112 0.704) 5.406 9.109 ( -7.677 -9.974 0.454) 12.595 9.857 ( -2.103 -3.693 -0.870) 4.338 10.430 ( -7.666 -13.045 0.019) 15.130 12.094 ( 2.918 7.175 -0.229) 7.749 13.715 ( -6.224 7.520 -3.623) 10.412 14.204 ( 6.724 -9.786 4.191) 12.591 ======================= Grid point 292 (66/165) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.127 ( 8.578 4.660 0.199) 9.764 3.146 ( -3.135 9.599 -1.397) 10.195 3.614 ( 2.693 4.280 8.656) 10.024 4.040 ( -7.406 10.287 -7.469) 14.712 4.585 ( 2.574 -0.301 -3.066) 4.015 4.604 ( 0.671 7.057 -3.560) 7.932 4.791 ( -2.658 5.002 2.773) 6.306 5.368 ( 5.088 1.144 -0.107) 5.216 5.616 ( 6.469 -3.094 3.608) 8.028 8.919 ( -4.721 -6.381 0.653) 7.965 9.835 ( 2.321 -1.481 -1.058) 2.949 10.204 ( -4.901 -11.018 1.656) 12.172 12.199 ( 0.370 7.668 -0.365) 7.685 13.691 ( -3.974 6.256 -1.682) 7.600 14.201 ( 3.607 -8.983 0.932) 9.725 ======================= Grid point 293 (67/165) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.068 ( -8.548 3.833 -4.962) 10.601 3.348 ( 7.910 4.213 6.641) 11.154 3.590 ( -8.830 1.364 3.983) 9.782 4.072 ( -3.690 13.579 -4.942) 14.914 4.573 ( -1.732 -1.070 -3.853) 4.357 4.661 ( -0.865 3.913 -2.425) 4.684 4.784 ( -3.860 4.673 2.630) 6.607 5.447 ( 3.905 -1.050 -2.015) 4.518 5.653 ( 3.799 -7.956 5.385) 10.331 8.845 ( 1.197 -2.252 0.685) 2.640 9.875 ( 2.587 -2.280 -0.950) 3.576 10.089 ( 3.101 -5.926 2.613) 7.181 12.239 ( -3.789 6.112 -0.603) 7.217 13.718 ( -0.181 6.910 0.698) 6.947 14.150 ( 0.487 -8.719 -2.237) 9.015 ======================= Grid point 295 (68/165) ======================= q-point: (-0.53 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( -11.444 3.813 -2.113) 12.246 3.379 ( -14.210 -1.010 -1.709) 14.348 3.486 ( 2.977 3.279 6.383) 7.769 4.119 ( -4.410 8.677 -1.966) 9.930 4.506 ( -6.642 0.922 -8.632) 10.931 4.654 ( -2.413 0.175 -0.188) 2.426 4.769 ( -1.770 3.343 3.702) 5.293 5.477 ( 0.610 -0.486 -2.318) 2.446 5.579 ( -1.657 -11.039 7.054) 13.204 8.916 ( 7.744 0.946 0.546) 7.820 9.862 ( 1.205 -3.748 -0.259) 3.945 10.206 ( 12.707 -1.138 2.001) 12.914 12.192 ( -7.127 3.631 -0.522) 8.016 13.819 ( 3.070 8.604 2.161) 9.387 14.050 ( -2.142 -8.778 -3.917) 9.848 ======================= Grid point 296 (69/165) ======================= q-point: (-0.47 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.750 ( -15.693 4.020 2.018) 16.325 3.095 ( -18.557 0.532 -4.205) 19.035 3.532 ( 0.670 -1.121 2.238) 2.592 4.098 ( -5.110 4.668 -0.660) 6.952 4.368 ( -10.502 1.126 -12.674) 16.498 4.570 ( -6.924 -2.065 2.605) 7.681 4.792 ( 0.828 1.923 3.888) 4.416 5.390 ( -7.977 -9.287 7.080) 14.142 5.473 ( -0.659 -0.325 -1.242) 1.443 9.106 ( 12.505 1.884 0.352) 12.651 9.880 ( 4.739 -2.310 -0.048) 5.272 10.443 ( 15.972 -1.028 0.566) 16.015 12.087 ( -7.819 1.689 -0.395) 8.009 13.908 ( -3.505 -10.027 -5.311) 11.876 13.981 ( 3.926 11.480 4.631) 12.987 ======================= Grid point 307 (70/165) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.022 ( 9.922 7.363 1.147) 12.408 3.294 ( -2.378 9.050 -2.654) 9.727 3.572 ( 5.969 2.416 7.709) 10.045 4.186 ( 0.498 5.824 -3.436) 6.780 4.533 ( 3.796 1.950 -7.322) 8.475 4.648 ( 1.797 5.610 -2.125) 6.262 4.830 ( 3.212 2.205 2.047) 4.401 5.387 ( -4.458 5.595 4.718) 8.569 5.507 ( 3.092 -1.945 0.037) 3.653 8.928 ( -4.544 -8.086 0.344) 9.281 9.816 ( -1.139 -0.428 -0.000) 1.217 10.192 ( -6.627 -11.226 2.120) 13.207 12.231 ( 4.028 6.477 -0.329) 7.635 13.842 ( -6.470 4.887 -4.572) 9.308 14.034 ( 6.029 -6.984 2.952) 9.687 ======================= Grid point 308 (71/165) ======================= q-point: ( 0.33 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.197 ( 1.105 3.590 -1.865) 4.194 3.288 ( 0.047 3.366 3.375) 4.767 3.678 ( 0.736 2.983 8.143) 8.703 4.252 ( -2.197 10.411 -5.379) 11.923 4.539 ( 0.683 -4.258 -3.177) 5.357 4.713 ( -0.018 3.373 -1.432) 3.664 4.914 ( -1.298 7.573 -1.692) 7.868 5.386 ( 1.260 0.876 0.938) 1.798 5.517 ( 2.978 -6.665 2.112) 7.600 8.816 ( -1.348 -3.916 0.325) 4.154 9.831 ( 1.850 1.186 0.698) 2.306 10.014 ( -2.482 -8.354 2.673) 9.116 12.327 ( 0.178 5.057 -0.510) 5.086 13.810 ( -3.114 5.899 -1.739) 6.894 14.038 ( 2.927 -7.579 -0.401) 8.134 ======================= Grid point 309 (72/165) ======================= q-point: (-0.60 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( -8.109 3.812 -1.116) 9.029 3.363 ( 3.836 -2.748 2.949) 5.564 3.645 ( -7.107 3.449 6.866) 10.466 4.273 ( -5.803 5.859 -3.863) 9.106 4.528 ( 2.262 -2.202 -4.213) 5.264 4.718 ( -2.210 1.322 -1.345) 2.905 4.895 ( -7.527 5.597 -1.426) 9.488 5.445 ( 3.390 1.351 -0.396) 3.671 5.477 ( 1.486 -8.821 3.648) 9.660 8.815 ( 4.000 -0.755 0.308) 4.082 9.836 ( -1.430 -1.427 0.852) 2.193 10.012 ( 8.477 -1.906 2.681) 9.093 12.326 ( -4.640 2.471 -0.544) 5.285 13.851 ( 0.641 5.256 -0.757) 5.349 13.995 ( 0.544 -5.727 -1.509) 5.947 ======================= Grid point 323 (73/165) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( -1.938 -3.876 1.179) 4.492 3.273 ( 1.938 3.876 1.179) 4.492 3.717 ( -0.000 -0.000 8.446) 8.446 4.425 ( -3.245 -6.489 -4.029) 8.299 4.425 ( 3.245 6.489 -4.029) 8.299 4.742 ( -0.000 -0.000 -0.024) 0.024 5.017 ( -0.000 -0.000 -4.256) 4.256 5.410 ( -0.800 -1.601 1.522) 2.349 5.410 ( 0.800 1.601 1.522) 2.349 8.777 ( -0.000 -0.000 0.188) 0.188 9.886 ( -2.075 -4.149 2.161) 5.118 9.886 ( 2.075 4.149 2.161) 5.118 12.379 ( -0.000 -0.000 -0.581) 0.581 13.916 ( -2.169 -4.339 -1.246) 5.009 13.916 ( 2.169 4.339 -1.246) 5.009 ======================= Grid point 482 (74/165) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.000 -0.000 28.094) 28.094 1.239 ( 0.000 0.000 28.094) 28.094 2.027 ( -0.000 0.000 46.706) 46.706 2.794 ( 0.000 -0.000 -16.537) 16.537 2.794 ( 0.000 0.000 -16.537) 16.537 4.123 ( 0.000 -0.000 2.399) 2.399 4.123 ( 0.000 0.000 2.399) 2.399 4.878 ( 0.000 0.000 -34.447) 34.447 6.825 ( 0.000 -0.000 9.975) 9.975 10.204 ( -0.000 0.000 4.626) 4.626 10.204 ( 0.000 0.000 4.626) 4.626 11.741 ( 0.000 -0.000 -3.865) 3.865 11.741 ( 0.000 0.000 -3.865) 3.865 12.580 ( -0.000 0.000 -0.846) 0.846 15.751 ( -0.000 -0.000 1.265) 1.265 ======================= Grid point 483 (75/165) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 4.010 2.315 27.004) 27.398 1.400 ( 9.716 5.609 26.349) 28.638 2.235 ( 16.137 9.317 37.534) 41.905 2.756 ( -0.543 -0.313 -16.874) 16.885 2.968 ( 12.237 7.065 -14.758) 20.432 4.141 ( 1.051 0.607 2.035) 2.369 4.200 ( 6.678 3.855 1.293) 7.818 4.849 ( -2.411 -1.392 -30.377) 30.504 6.462 ( -24.764 -14.297 12.949) 31.390 10.135 ( -4.436 -2.561 4.301) 6.688 10.546 ( 19.754 11.405 -3.740) 23.115 11.619 ( -9.909 -5.721 -3.877) 12.081 11.765 ( 0.639 0.369 -3.497) 3.574 12.744 ( 13.530 7.811 -0.779) 15.642 15.455 ( -21.338 -12.319 8.869) 26.186 ======================= Grid point 484 (76/165) ======================= q-point: ( 0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 16.505 9.529 17.115) 25.615 1.660 ( 13.228 7.637 22.895) 27.522 2.666 ( 21.155 12.214 21.054) 32.249 2.767 ( 1.396 0.806 -16.144) 16.224 3.304 ( 16.582 9.574 -11.330) 22.248 4.172 ( 1.759 1.015 1.428) 2.483 4.379 ( 8.500 4.907 1.849) 9.988 4.797 ( -1.394 -0.805 -20.379) 20.442 5.953 ( -18.942 -10.936 7.364) 23.078 10.007 ( -6.994 -4.038 3.223) 8.695 10.823 ( 3.266 1.885 -1.049) 3.914 11.317 ( -15.297 -8.832 -7.956) 19.372 11.773 ( 0.182 0.105 -2.392) 2.402 13.086 ( 14.467 8.353 1.520) 16.774 15.017 ( -14.981 -8.649 10.814) 20.400 ======================= Grid point 485 (77/165) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 20.434 11.797 8.192) 24.977 1.980 ( 14.928 8.619 18.147) 25.029 2.816 ( 2.989 1.726 -13.741) 14.168 3.147 ( 21.001 12.125 0.714) 24.261 3.662 ( 14.618 8.440 -4.844) 17.561 4.220 ( 2.489 1.437 0.486) 2.915 4.565 ( 7.882 4.551 6.916) 11.431 4.815 ( 3.289 1.899 -10.058) 10.751 5.621 ( -10.816 -6.245 0.379) 12.495 9.821 ( -9.486 -5.477 1.999) 11.134 10.657 ( -16.077 -9.282 8.439) 20.392 11.062 ( -6.965 -4.022 -14.846) 16.884 11.780 ( 0.614 0.354 -1.147) 1.348 13.333 ( 7.524 4.344 4.848) 9.949 14.800 ( -5.438 -3.139 4.945) 7.992 ======================= Grid point 486 (78/165) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 13.470 7.777 10.587) 18.815 2.325 ( 18.728 10.813 2.445) 21.764 2.906 ( 5.395 3.115 -7.882) 10.046 3.559 ( 14.220 8.210 -20.612) 26.353 3.964 ( 13.187 7.614 8.126) 17.260 4.280 ( 2.717 1.569 -0.802) 3.239 4.691 ( 2.015 1.163 9.035) 9.330 4.951 ( 8.764 5.060 -2.024) 10.320 5.489 ( -0.144 -0.083 -0.343) 0.381 9.586 ( -11.335 -6.544 1.265) 13.149 10.277 ( -15.588 -9.000 4.177) 18.478 10.912 ( -7.441 -4.296 -9.738) 12.987 11.805 ( 1.644 0.949 -0.351) 1.931 13.445 ( 3.121 1.802 5.904) 6.917 14.717 ( -3.058 -1.766 0.414) 3.555 ======================= Grid point 487 (79/165) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 7.271 4.198 -1.159) 8.475 2.706 ( 15.153 8.749 -3.331) 17.812 3.077 ( 9.953 5.746 2.859) 11.843 3.747 ( 2.951 1.704 -17.143) 17.478 4.261 ( 12.158 7.019 6.062) 15.291 4.335 ( 1.992 1.150 -2.352) 3.290 4.677 ( -1.369 -0.790 5.653) 5.870 5.168 ( 9.792 5.653 0.901) 11.343 5.611 ( 9.792 5.653 5.403) 12.531 9.327 ( -11.387 -6.575 1.252) 13.209 10.001 ( -8.797 -5.079 0.339) 10.164 10.722 ( -9.307 -5.373 -5.918) 12.268 11.852 ( 2.404 1.388 -0.195) 2.782 13.498 ( 1.968 1.136 5.754) 6.186 14.636 ( -4.410 -2.546 -2.269) 5.575 ======================= Grid point 488 (80/165) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 1.405 0.811 -8.035) 8.198 2.988 ( 9.202 5.313 -11.049) 15.329 3.329 ( 11.634 6.717 9.526) 16.469 3.734 ( -2.610 -1.507 -0.135) 3.017 4.361 ( 0.205 0.118 -4.058) 4.065 4.463 ( 5.787 3.341 -1.633) 6.879 4.686 ( 2.236 1.291 3.246) 4.147 5.369 ( 7.676 4.432 0.785) 8.898 5.859 ( 10.980 6.339 8.680) 15.365 9.096 ( -8.681 -5.012 1.677) 10.163 9.884 ( -1.777 -1.026 -2.293) 3.076 10.511 ( -9.046 -5.223 -3.036) 10.877 11.905 ( 2.164 1.250 -0.422) 2.534 13.546 ( 2.469 1.425 5.607) 6.290 14.517 ( -6.151 -3.551 -4.155) 8.229 ======================= Grid point 489 (81/165) ======================= q-point: ( 0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( -2.354 -1.359 -8.651) 9.068 3.071 ( -2.275 -1.313 -16.092) 16.305 3.567 ( 9.134 5.274 10.886) 15.158 3.708 ( 1.195 0.690 9.498) 9.598 4.339 ( -2.260 -1.305 -5.823) 6.381 4.551 ( 2.799 1.616 -3.425) 4.709 4.745 ( 2.309 1.333 2.363) 3.563 5.491 ( 2.923 1.688 0.171) 3.379 6.056 ( 5.857 3.381 8.756) 11.063 8.958 ( -3.297 -1.904 2.061) 4.329 9.899 ( 2.188 1.263 -4.898) 5.511 10.350 ( -4.254 -2.456 -0.017) 4.912 11.941 ( 0.851 0.491 -0.650) 1.178 13.611 ( 3.354 1.936 5.498) 6.725 14.369 ( -6.822 -3.939 -5.089) 9.379 ======================= Grid point 490 (82/165) ======================= q-point: (-0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( -5.554 -3.207 -6.508) 9.137 2.927 ( -9.120 -5.266 -11.734) 15.767 3.723 ( 4.579 2.644 10.183) 11.474 3.747 ( 0.661 0.382 5.415) 5.469 4.263 ( -4.214 -2.433 -7.210) 8.698 4.611 ( 2.950 1.703 -2.998) 4.538 4.775 ( 0.259 0.150 2.576) 2.594 5.496 ( -2.393 -1.382 -0.792) 2.875 6.100 ( -2.157 -1.245 8.352) 8.716 8.958 ( 3.346 1.932 2.062) 4.380 9.941 ( 1.368 0.790 -6.023) 6.227 10.365 ( 5.728 3.307 0.886) 6.673 11.939 ( -1.022 -0.590 -0.635) 1.340 13.693 ( 3.797 2.192 4.713) 6.437 14.221 ( -6.130 -3.539 -3.967) 8.114 ======================= Grid point 491 (83/165) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -8.497 -4.906 -2.677) 10.170 2.702 ( -10.622 -6.133 -7.024) 14.134 3.692 ( -5.843 -3.373 -1.589) 6.931 3.757 ( -1.874 -1.082 6.164) 6.533 4.170 ( -3.478 -2.008 -5.883) 7.123 4.664 ( -0.610 -0.352 -0.250) 0.747 4.773 ( 1.415 0.817 2.036) 2.611 5.397 ( -6.027 -3.479 -2.758) 7.486 5.967 ( -9.196 -5.309 8.303) 13.479 9.102 ( 9.209 5.317 1.626) 10.757 9.991 ( 3.906 2.255 -3.846) 5.927 10.568 ( 11.455 6.613 -2.612) 13.482 11.896 ( -2.707 -1.563 -0.337) 3.144 13.775 ( 3.423 1.977 1.592) 4.262 14.100 ( -4.581 -2.645 1.154) 5.414 ======================= Grid point 492 (84/165) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( -10.981 -6.340 2.453) 12.915 2.454 ( -11.669 -6.737 -2.145) 13.644 3.501 ( -10.587 -6.113 -9.096) 15.238 3.642 ( -7.828 -4.519 -1.635) 9.185 4.120 ( -1.162 -0.671 -1.096) 1.733 4.520 ( -11.458 -6.615 6.211) 14.616 4.855 ( 3.765 2.174 -0.729) 4.408 5.250 ( -6.581 -3.799 -5.071) 9.135 5.726 ( -10.945 -6.319 6.956) 14.427 9.353 ( 12.721 7.345 0.997) 14.723 10.130 ( 8.349 4.820 -1.106) 9.704 10.849 ( 13.226 7.636 -7.443) 16.990 11.824 ( -3.555 -2.052 0.073) 4.106 13.830 ( 0.518 0.299 -7.226) 7.251 14.027 ( -1.145 -0.661 13.519) 13.584 ======================= Grid point 493 (85/165) ======================= q-point: (-0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -12.517 -7.227 8.497) 16.766 2.170 ( -13.842 -7.992 4.840) 16.700 3.246 ( -11.674 -6.740 -15.721) 20.709 3.438 ( -9.837 -5.679 -7.527) 13.626 4.106 ( -0.346 -0.200 1.711) 1.757 4.164 ( -19.985 -11.538 11.376) 25.728 4.881 ( -1.863 -1.076 -5.024) 5.465 5.088 ( -8.943 -5.164 -0.826) 10.360 5.569 ( -1.033 -0.597 0.914) 1.503 9.649 ( 13.173 7.605 0.654) 15.225 10.350 ( 10.737 6.199 1.480) 12.487 11.150 ( 13.423 7.750 -12.353) 19.820 11.746 ( -3.177 -1.834 0.214) 3.675 13.755 ( -7.070 -4.082 -7.642) 11.183 14.089 ( 6.666 3.848 18.560) 20.093 ======================= Grid point 494 (86/165) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -12.236 -7.065 15.041) 20.636 1.839 ( -15.223 -8.789 13.749) 22.316 2.984 ( -11.930 -6.888 -15.431) 20.686 3.220 ( -9.312 -5.376 -11.252) 15.564 3.656 ( -24.329 -14.046 13.518) 31.175 4.101 ( -0.035 -0.020 2.600) 2.601 4.762 ( -9.838 -5.680 -4.489) 12.215 4.888 ( -5.877 -3.393 -6.902) 9.679 5.678 ( 9.642 5.567 0.483) 11.144 9.921 ( 10.673 6.162 1.111) 12.374 10.577 ( 8.583 4.956 1.553) 10.032 11.434 ( 11.370 6.565 -14.849) 19.821 11.691 ( -1.591 -0.919 -0.365) 1.873 13.521 ( -13.852 -7.998 -3.380) 16.348 14.329 ( 15.308 8.838 18.947) 25.911 ======================= Grid point 495 (87/165) ======================= q-point: (-0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -9.124 -5.268 21.536) 23.975 1.522 ( -12.031 -6.946 23.415) 27.226 2.678 ( -16.486 -9.518 4.382) 19.534 3.029 ( -7.550 -4.359 -13.750) 16.281 3.142 ( -19.375 -11.186 2.312) 22.492 4.104 ( 0.226 0.131 2.739) 2.751 4.492 ( -12.613 -7.282 -1.002) 14.599 4.831 ( -0.193 -0.111 -20.936) 20.937 5.981 ( 17.566 10.142 7.192) 21.521 10.114 ( 6.307 3.641 2.442) 7.681 10.682 ( -0.819 -0.473 -2.963) 3.111 11.635 ( 6.177 3.566 -11.814) 13.800 11.678 ( 0.453 0.261 -1.738) 1.815 13.143 ( -19.100 -11.027 -1.748) 22.124 14.795 ( 25.975 14.997 18.835) 35.417 ======================= Grid point 496 (88/165) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -2.963 -1.711 26.553) 26.772 1.331 ( -5.109 -2.949 29.213) 29.802 2.260 ( -18.072 -10.434 34.553) 40.365 2.845 ( -7.425 -4.287 -14.470) 16.819 2.885 ( -5.272 -3.044 -15.460) 16.616 4.111 ( 0.422 0.244 2.623) 2.668 4.238 ( -9.145 -5.280 0.470) 10.570 4.854 ( 1.682 0.971 -30.466) 30.528 6.465 ( 24.196 13.970 12.882) 30.766 10.204 ( 1.850 1.068 3.914) 4.459 10.478 ( -16.784 -9.690 -3.775) 19.745 11.704 ( 1.641 0.948 -3.194) 3.714 11.723 ( 2.335 1.348 -5.609) 6.224 12.745 ( -14.070 -8.123 -0.996) 16.277 15.417 ( 26.029 15.028 10.510) 31.840 ======================= Grid point 498 (89/165) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 8.429 10.825 20.920) 25.017 1.517 ( 11.268 7.913 25.539) 29.014 2.555 ( 9.600 19.509 18.442) 28.511 2.844 ( -4.105 9.489 -11.908) 15.770 3.152 ( 13.906 12.413 -10.364) 21.328 4.128 ( 2.303 -0.786 2.323) 3.364 4.379 ( 2.768 12.508 0.097) 12.811 4.819 ( -1.816 -0.942 -23.631) 23.719 6.084 ( -12.660 -20.195 9.436) 25.635 10.097 ( -6.985 -3.101 3.061) 8.233 10.725 ( 8.465 3.727 -3.874) 10.027 11.500 ( -14.528 -6.415 -5.961) 16.963 11.764 ( 1.950 -0.292 -4.403) 4.824 13.013 ( 8.856 18.243 -0.332) 20.281 15.038 ( -7.035 -26.424 14.478) 30.940 ======================= Grid point 499 (90/165) ======================= q-point: ( 0.13 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 16.789 14.815 10.747) 24.837 1.824 ( 14.299 9.988 21.079) 27.359 2.823 ( 2.561 6.939 -14.207) 16.017 3.003 ( 10.911 17.657 4.664) 21.274 3.531 ( 14.220 14.477 -4.344) 20.752 4.168 ( 3.339 -0.781 1.815) 3.880 4.554 ( 3.553 11.887 3.166) 12.804 4.805 ( 0.284 1.887 -13.796) 13.927 5.726 ( -11.069 -11.283 2.275) 15.969 9.927 ( -8.660 -4.976 1.887) 10.165 10.742 ( -4.294 -9.793 5.495) 12.022 11.169 ( -13.530 -6.691 -12.287) 19.463 11.785 ( 0.473 1.046 -2.951) 3.166 13.299 ( 5.908 12.445 2.883) 14.074 14.767 ( -0.879 -15.216 9.349) 17.880 ======================= Grid point 500 (91/165) ======================= q-point: ( 0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 17.651 13.723 3.728) 22.666 2.173 ( 14.147 11.631 15.733) 24.144 2.913 ( 1.100 8.186 -11.923) 14.504 3.392 ( 15.736 11.908 -12.656) 23.443 3.871 ( 9.868 12.987 3.272) 16.636 4.227 ( 4.267 -0.002 1.422) 4.498 4.710 ( 1.574 8.907 7.233) 11.582 4.881 ( 5.215 5.287 -4.630) 8.751 5.507 ( -4.729 -5.042 -1.640) 7.105 9.709 ( -10.496 -6.456 0.910) 12.356 10.435 ( -14.778 -12.587 6.479) 20.465 10.959 ( -5.919 -6.775 -11.399) 14.521 11.809 ( 0.544 2.517 -1.393) 2.927 13.448 ( 1.342 6.909 5.043) 8.658 14.673 ( 2.142 -9.163 3.138) 9.920 ======================= Grid point 501 (92/165) ======================= q-point: ( 0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 9.063 10.918 3.667) 14.655 2.535 ( 15.787 10.669 1.932) 19.151 3.043 ( 4.144 10.745 -3.695) 12.095 3.699 ( 8.207 6.704 -22.182) 24.583 4.127 ( 9.655 6.969 8.084) 14.392 4.314 ( 4.063 3.625 0.708) 5.491 4.740 ( -4.106 3.366 5.818) 7.876 5.071 ( 8.497 7.097 1.243) 11.140 5.504 ( 6.575 1.490 1.617) 6.933 9.456 ( -11.513 -7.083 0.691) 13.536 10.103 ( -11.148 -8.751 2.179) 14.339 10.786 ( -6.490 -8.243 -6.860) 12.535 11.854 ( 0.992 4.026 -0.517) 4.179 13.505 ( -0.153 4.016 5.181) 6.557 14.621 ( 0.605 -7.541 -0.518) 7.583 ======================= Grid point 502 (93/165) ======================= q-point: ( 0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 1.242 7.962 -5.515) 9.765 2.869 ( 12.600 8.418 -3.266) 15.501 3.264 ( 7.643 12.834 4.733) 15.670 3.779 ( -2.464 1.547 -9.118) 9.571 4.315 ( 6.942 1.182 -1.986) 7.316 4.430 ( 3.300 6.218 0.586) 7.064 4.702 ( -2.362 2.733 3.631) 5.122 5.274 ( 8.412 4.957 1.338) 9.856 5.707 ( 12.372 3.837 6.903) 14.678 9.202 ( -10.275 -6.457 1.145) 12.189 9.909 ( -4.297 -4.228 -0.860) 6.089 10.584 ( -7.518 -8.385 -3.723) 11.861 11.915 ( 0.761 5.054 -0.381) 5.125 13.539 ( 0.544 2.854 4.957) 5.746 14.536 ( -2.172 -7.306 -2.887) 8.151 ======================= Grid point 503 (94/165) ======================= q-point: ( 0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( -3.800 6.144 -7.481) 10.400 3.092 ( 3.845 6.124 -11.493) 13.579 3.507 ( 6.251 10.654 7.478) 14.439 3.720 ( -2.353 0.088 6.059) 6.501 4.378 ( -1.138 2.121 -4.836) 5.402 4.521 ( 2.810 2.360 -3.102) 4.805 4.726 ( 1.464 2.413 2.532) 3.791 5.433 ( 5.882 2.036 0.652) 6.258 5.937 ( 10.626 1.325 8.234) 13.508 9.007 ( -6.034 -4.252 1.716) 7.579 9.867 ( 1.525 -0.795 -3.109) 3.553 10.392 ( -5.749 -6.668 -0.997) 8.860 11.968 ( -0.570 5.140 -0.576) 5.204 13.586 ( 2.043 2.666 4.937) 5.971 14.411 ( -4.246 -7.017 -4.485) 9.348 ======================= Grid point 504 (95/165) ======================= q-point: ( 0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( -7.514 5.312 -5.727) 10.839 3.076 ( -9.850 2.420 -14.124) 17.389 3.645 ( 4.574 0.969 9.899) 10.947 3.773 ( 2.230 7.118 7.942) 10.896 4.332 ( -5.229 0.415 -6.426) 8.295 4.583 ( 2.508 1.705 -3.438) 4.585 4.768 ( 1.054 1.053 2.325) 2.762 5.497 ( 0.977 -0.985 -0.209) 1.403 6.058 ( 4.316 -3.349 7.918) 9.619 8.933 ( 0.363 -0.747 1.965) 2.133 9.908 ( 2.652 -0.407 -5.282) 5.924 10.305 ( 1.907 -2.006 1.409) 3.105 11.989 ( -2.576 4.216 -0.665) 4.985 13.659 ( 3.198 3.010 4.624) 6.378 14.267 ( -4.836 -6.259 -4.614) 9.157 ======================= Grid point 506 (96/165) ======================= q-point: (-0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( -11.249 5.293 -2.340) 12.650 2.872 ( -14.107 -0.331 -9.865) 17.217 3.687 ( 0.774 -3.514 4.802) 6.000 3.839 ( -3.011 6.053 5.333) 8.610 4.229 ( -5.717 -1.465 -7.234) 9.336 4.645 ( 2.643 1.462 -2.224) 3.751 4.777 ( -0.509 0.390 2.723) 2.797 5.451 ( -3.835 -2.903 -1.603) 5.070 6.009 ( -3.377 -7.888 7.858) 11.635 9.006 ( 6.917 2.950 1.718) 7.714 9.939 ( 2.891 -0.868 -4.454) 5.381 10.423 ( 10.590 2.442 -0.164) 10.869 11.963 ( -4.428 2.740 -0.464) 5.228 13.747 ( 3.306 3.512 2.701) 5.528 14.136 ( -4.033 -5.047 -1.651) 6.668 ======================= Grid point 507 (97/165) ======================= q-point: (-0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( -15.426 5.542 1.980) 16.511 2.621 ( -13.965 -2.315 -5.726) 15.270 3.585 ( -6.711 -6.463 -3.626) 9.998 3.775 ( -9.231 1.866 -0.101) 9.419 4.142 ( -2.544 -1.090 -3.451) 4.424 4.622 ( -6.030 -3.485 3.034) 7.597 4.812 ( 3.439 2.621 0.498) 4.352 5.331 ( -6.485 -2.842 -3.892) 8.080 5.811 ( -8.559 -10.379 7.701) 15.501 9.209 ( 11.751 5.528 1.079) 13.031 10.021 ( 7.377 0.724 -2.098) 7.704 10.664 ( 14.036 2.858 -4.172) 14.920 11.898 ( -5.431 1.501 -0.139) 5.637 13.826 ( 1.703 2.803 -3.947) 5.132 14.043 ( -2.048 -2.399 7.621) 8.248 ======================= Grid point 508 (98/165) ======================= q-point: (-0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -18.614 4.840 6.389) 20.266 2.356 ( -14.617 -3.216 0.366) 14.972 3.366 ( -10.533 -7.285 -11.637) 17.304 3.586 ( -12.323 -1.720 -6.750) 14.155 4.114 ( -0.702 0.034 0.772) 1.044 4.385 ( -15.962 -6.769 8.410) 19.270 4.880 ( 1.357 0.267 -1.869) 2.325 5.190 ( -7.884 -2.510 -3.003) 8.802 5.582 ( -5.264 -7.934 3.873) 10.279 9.487 ( 13.848 6.062 0.427) 15.122 10.201 ( 11.823 2.499 0.710) 12.105 10.930 ( 15.401 0.324 -8.675) 17.679 11.820 ( -5.200 1.393 -0.206) 5.387 13.811 ( -3.780 -3.202 -8.167) 9.552 14.062 ( 2.888 5.686 15.739) 16.982 ======================= Grid point 509 (99/165) ======================= q-point: (-0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( -19.402 4.124 10.737) 22.555 2.058 ( -17.128 -3.203 9.019) 19.621 3.115 ( -10.997 -6.460 -16.628) 20.956 3.351 ( -12.313 -3.580 -9.754) 16.111 3.968 ( -23.314 -7.810 11.113) 26.983 4.114 ( -1.022 1.151 2.843) 3.233 4.844 ( -4.397 -2.494 -6.516) 8.248 4.982 ( -10.773 -5.642 1.104) 12.211 5.559 ( 6.867 -0.597 -1.235) 7.003 9.768 ( 13.044 4.096 0.376) 13.677 10.446 ( 12.740 3.881 3.074) 13.668 11.175 ( 15.960 -4.879 -11.829) 20.456 11.763 ( -3.680 2.873 -1.566) 4.924 13.654 ( -9.386 -6.186 -2.895) 11.607 14.234 ( 7.954 11.002 14.884) 20.146 ======================= Grid point 510 (100/165) ======================= q-point: (-0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -18.175 3.615 14.748) 23.684 1.742 ( -17.064 -0.462 19.021) 25.558 2.869 ( -12.654 -4.329 -11.952) 17.936 3.098 ( -11.927 -7.460 -6.226) 15.384 3.491 ( -24.985 -2.214 5.671) 25.716 4.117 ( -0.554 1.716 2.564) 3.135 4.645 ( -12.751 -5.893 -0.237) 14.048 4.835 ( -2.220 -2.229 -13.613) 13.972 5.752 ( 14.924 1.484 2.260) 15.166 9.985 ( 10.018 -0.094 1.385) 10.114 10.667 ( 7.141 4.779 1.705) 8.760 11.363 ( 14.959 -9.811 -10.453) 20.719 11.754 ( -1.634 3.760 -4.235) 5.895 13.375 ( -16.404 -6.329 -0.552) 17.591 14.558 ( 16.902 13.175 15.839) 26.648 ======================= Grid point 515 (101/165) ======================= q-point: ( 0.13 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 16.998 15.541 6.231) 23.860 2.060 ( 12.469 14.002 15.931) 24.604 3.000 ( 0.144 10.939 -15.322) 18.827 3.310 ( 8.467 13.914 -9.796) 19.007 3.873 ( 8.748 19.558 6.058) 22.265 4.156 ( 3.566 -0.135 3.134) 4.750 4.786 ( 0.943 9.158 -0.183) 9.208 4.889 ( 1.594 8.739 -2.558) 9.245 5.539 ( -6.098 -7.645 -1.899) 9.962 9.791 ( -7.497 -9.270 0.213) 11.924 10.496 ( -7.653 -14.243 5.970) 17.236 11.038 ( -12.088 -7.189 -11.163) 17.956 11.810 ( 2.325 1.634 -2.712) 3.928 13.531 ( -0.527 10.834 2.213) 11.071 14.479 ( 6.679 -13.775 8.304) 17.416 ======================= Grid point 516 (102/165) ======================= q-point: ( 0.20 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 13.507 12.808 -0.067) 18.614 2.430 ( 14.001 14.736 12.428) 23.825 3.117 ( 1.091 12.235 -9.414) 15.476 3.610 ( 11.335 11.142 -18.561) 24.436 4.095 ( 2.619 6.300 4.560) 8.207 4.276 ( 6.414 7.730 5.148) 11.287 4.837 ( -1.894 3.438 1.084) 4.072 5.052 ( 4.014 12.065 4.891) 13.624 5.434 ( 0.777 -2.337 -2.568) 3.558 9.557 ( -9.361 -9.469 -0.320) 13.318 10.193 ( -10.936 -11.874 3.741) 16.570 10.811 ( -7.169 -8.254 -7.298) 13.145 11.873 ( 2.030 4.040 -1.204) 4.679 13.583 ( -2.713 6.679 3.102) 7.848 14.473 ( 5.870 -10.912 2.873) 12.719 ======================= Grid point 517 (103/165) ======================= q-point: ( 0.27 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.699 ( 8.040 9.734 -6.858) 14.368 2.766 ( 10.002 14.108 8.989) 19.490 3.295 ( 5.062 14.150 -1.133) 15.071 3.831 ( 1.786 6.789 -17.473) 18.830 4.196 ( 7.461 1.883 2.211) 8.006 4.443 ( 3.295 7.767 2.976) 8.946 4.802 ( -4.772 2.677 2.441) 5.991 5.218 ( 4.194 7.807 3.454) 9.511 5.537 ( 10.446 1.509 2.831) 10.928 9.302 ( -9.918 -8.869 0.119) 13.306 9.948 ( -6.660 -6.871 0.664) 9.592 10.612 ( -6.593 -9.375 -3.527) 11.992 11.955 ( 1.650 6.224 -0.466) 6.456 13.590 ( -2.428 4.570 2.939) 5.952 14.445 ( 2.754 -10.041 -0.430) 10.420 ======================= Grid point 518 (104/165) ======================= q-point: ( 0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( -1.586 9.303 -6.719) 11.585 3.054 ( 9.196 10.942 1.679) 14.392 3.544 ( 6.252 15.243 3.047) 16.755 3.803 ( -7.152 0.986 -3.799) 8.158 4.367 ( 6.942 4.358 -4.849) 9.523 4.524 ( -0.024 3.306 -0.606) 3.361 4.763 ( -2.643 3.268 1.971) 4.642 5.354 ( 5.487 3.221 1.836) 6.622 5.745 ( 12.074 -0.216 6.032) 13.499 9.071 ( -7.700 -7.046 0.921) 10.477 9.842 ( -0.726 -2.465 -1.203) 2.838 10.413 ( -5.980 -8.991 -0.854) 10.831 12.039 ( 0.120 7.442 -0.445) 7.457 13.603 ( -0.565 3.720 3.036) 4.835 14.370 ( -0.384 -9.407 -2.791) 9.820 ======================= Grid point 519 (105/165) ======================= q-point: ( 0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( -6.236 8.205 -4.026) 11.065 3.250 ( -0.253 10.508 -6.881) 12.563 3.644 ( -6.047 0.850 2.882) 6.752 3.803 ( 4.697 10.565 7.597) 13.834 4.441 ( -4.607 3.830 -5.067) 7.846 4.551 ( 2.982 0.851 -3.986) 5.050 4.773 ( -0.095 2.346 1.913) 3.029 5.449 ( 3.632 -0.285 0.571) 3.688 5.903 ( 8.805 -4.865 6.364) 11.904 8.929 ( -2.390 -3.824 1.442) 4.734 9.855 ( 2.750 -0.357 -2.747) 3.904 10.263 ( -1.734 -6.379 1.440) 6.766 12.092 ( -2.538 7.143 -0.616) 7.606 13.649 ( 1.693 3.799 3.196) 5.245 14.257 ( -2.401 -8.453 -4.037) 9.671 ======================= Grid point 520 (106/165) ======================= q-point: (-0.53 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.797 ( -9.075 7.219 -0.791) 11.623 3.186 ( -17.243 9.083 -9.964) 21.889 3.618 ( 3.178 -3.043 6.954) 8.229 3.948 ( -0.386 9.796 5.351) 11.169 4.338 ( -8.219 -0.335 -7.308) 11.003 4.616 ( 2.702 1.596 -2.897) 4.271 4.790 ( -0.183 1.358 2.148) 2.548 5.463 ( -0.466 -2.022 -0.699) 2.190 5.930 ( 2.533 -9.519 6.406) 11.750 8.926 ( 4.326 0.003 1.460) 4.566 9.886 ( 1.743 -1.678 -3.393) 4.167 10.273 ( 7.589 -1.373 1.940) 7.952 12.088 ( -5.238 5.521 -0.505) 7.627 13.730 ( 3.095 4.349 2.088) 5.732 14.136 ( -2.821 -6.954 -2.815) 8.015 ======================= Grid point 521 (107/165) ======================= q-point: (-0.47 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( -11.525 6.597 2.751) 13.561 2.929 ( -21.028 6.474 -6.561) 22.960 3.603 ( -1.872 -4.784 1.004) 5.235 3.967 ( -7.617 6.932 1.415) 10.396 4.192 ( -5.934 -2.700 -6.893) 9.488 4.651 ( -0.401 -0.963 -0.041) 1.043 4.803 ( 0.599 2.168 1.858) 2.918 5.403 ( -4.313 -1.393 -2.248) 5.059 5.807 ( -4.035 -12.484 6.884) 14.816 9.066 ( 10.138 2.994 0.959) 10.614 9.912 ( 4.464 -1.750 -2.041) 5.211 10.452 ( 12.770 0.438 -0.680) 12.796 12.028 ( -6.835 3.502 -0.169) 7.681 13.820 ( 2.364 2.950 -3.247) 4.983 14.045 ( -1.238 -2.970 4.008) 5.140 ======================= Grid point 522 (108/165) ======================= q-point: (-0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( -15.067 6.730 7.954) 18.319 2.625 ( -20.738 4.024 -4.608) 21.621 3.458 ( -8.322 -6.295 -6.169) 12.122 3.814 ( -14.323 1.822 -8.244) 16.627 4.126 ( -0.808 -0.514 0.085) 0.961 4.547 ( -9.132 -3.978 4.667) 11.000 4.854 ( 2.233 1.432 0.187) 2.659 5.306 ( -6.873 0.596 -2.598) 7.371 5.583 ( -6.419 -12.387 5.720) 15.079 9.305 ( 13.506 3.897 0.141) 14.058 10.020 ( 9.924 -0.777 -0.047) 9.954 10.677 ( 13.832 -1.169 -4.227) 14.511 11.938 ( -6.720 2.140 -0.166) 7.054 13.819 ( -1.658 -4.438 -6.384) 7.950 14.081 ( 2.858 7.156 9.987) 12.614 ======================= Grid point 523 (109/165) ======================= q-point: (-0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( -22.334 8.430 8.955) 25.496 2.334 ( -16.557 1.079 3.221) 16.902 3.231 ( -10.528 -6.438 -12.333) 17.447 3.568 ( -15.219 0.121 -12.553) 19.728 4.116 ( -1.383 -0.345 1.775) 2.276 4.282 ( -16.659 -3.095 8.707) 19.050 4.871 ( -1.008 -0.962 -2.547) 2.903 5.133 ( -12.482 -4.006 3.932) 13.686 5.453 ( 2.407 -4.220 -1.837) 5.194 9.570 ( 13.906 2.065 -0.396) 14.064 10.227 ( 14.725 0.016 2.958) 15.019 10.880 ( 13.208 -4.319 -7.950) 16.010 11.857 ( -4.921 1.779 -1.115) 5.350 13.709 ( -4.759 -6.618 -1.182) 8.237 14.244 ( 5.115 11.854 8.399) 15.402 ======================= Grid point 531 (110/165) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 10.564 10.236 0.281) 14.712 2.738 ( 14.370 16.686 6.815) 23.052 3.357 ( 2.113 11.550 -5.961) 13.168 3.839 ( 8.008 12.453 -17.175) 22.676 4.130 ( 1.558 0.008 3.562) 3.888 4.479 ( 2.526 9.962 4.688) 11.296 4.863 ( -1.053 -0.239 0.317) 1.126 5.303 ( 0.786 12.590 7.096) 14.473 5.418 ( 1.819 0.907 -2.265) 3.043 9.345 ( -6.948 -11.988 -0.446) 13.863 9.992 ( -7.162 -8.398 1.172) 11.099 10.640 ( -7.795 -9.454 -3.639) 12.782 11.967 ( 3.874 5.599 -0.387) 6.820 13.701 ( -4.467 5.441 -0.589) 7.064 14.265 ( 6.181 -10.131 3.625) 12.409 ======================= Grid point 532 (111/165) ======================= q-point: ( 0.27 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 7.893 8.143 -4.546) 12.218 3.064 ( 5.503 15.746 7.765) 18.399 3.550 ( 8.059 10.923 1.116) 13.619 3.959 ( -5.829 6.750 -11.206) 14.322 4.254 ( 10.628 4.383 -3.130) 11.915 4.567 ( -0.217 4.715 1.425) 4.931 4.839 ( -2.105 1.155 0.900) 2.565 5.363 ( -2.141 6.956 3.959) 8.286 5.551 ( 10.068 -0.313 2.543) 10.389 9.116 ( -7.127 -9.954 0.147) 12.243 9.847 ( -3.098 -3.370 -0.000) 4.578 10.426 ( -6.575 -9.750 -0.438) 11.768 12.089 ( 2.844 7.306 -0.195) 7.842 13.679 ( -3.514 4.608 -0.091) 5.795 14.248 ( 3.277 -10.001 0.153) 10.525 ======================= Grid point 533 (112/165) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( -1.357 8.218 -4.479) 9.457 3.275 ( 5.867 10.350 6.349) 13.485 3.788 ( 4.099 5.168 7.376) 9.895 3.875 ( -8.115 11.433 -7.614) 15.954 4.463 ( 7.705 3.986 -6.314) 10.729 4.567 ( -3.715 2.174 -1.713) 4.633 4.821 ( -2.099 2.674 0.568) 3.447 5.400 ( 1.427 1.614 2.167) 3.056 5.693 ( 9.435 -5.153 3.826) 11.411 8.934 ( -4.187 -6.742 0.700) 7.967 9.820 ( 1.193 0.213 -0.382) 1.270 10.240 ( -4.261 -8.785 1.661) 9.905 12.189 ( 0.056 7.573 -0.450) 7.587 13.683 ( -1.087 4.598 0.744) 4.783 14.184 ( 0.593 -9.425 -2.314) 9.723 ======================= Grid point 534 (113/165) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.004 ( -7.225 7.295 -1.117) 10.328 3.458 ( 5.091 6.926 2.795) 9.038 3.642 ( -15.257 2.847 0.675) 15.535 4.033 ( 2.479 11.564 2.862) 12.169 4.472 ( -6.633 -1.867 -5.511) 8.823 4.590 ( 2.200 4.076 -4.613) 6.537 4.819 ( -1.281 2.464 0.890) 2.916 5.434 ( 1.866 -0.707 0.447) 2.044 5.755 ( 6.347 -9.918 4.204) 12.503 8.862 ( 1.526 -2.867 0.909) 3.373 9.854 ( 1.076 0.214 -0.991) 1.478 10.150 ( 3.119 -5.120 2.963) 6.687 12.226 ( -3.785 6.152 -0.571) 7.246 13.735 ( 1.503 4.959 0.785) 5.241 14.094 ( -0.861 -8.066 -2.854) 8.599 ======================= Grid point 536 (114/165) ======================= q-point: (-0.53 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( -9.709 5.725 0.409) 11.279 3.376 ( -20.854 6.265 0.850) 21.791 3.565 ( 2.162 0.637 1.907) 2.952 4.126 ( -2.230 7.419 3.187) 8.376 4.305 ( -10.300 -2.661 -10.395) 14.873 4.640 ( 0.913 0.652 -1.527) 1.895 4.824 ( -0.614 2.000 1.396) 2.515 5.443 ( -0.827 0.662 -0.792) 1.323 5.708 ( 1.040 -12.570 5.013) 13.572 8.930 ( 7.744 0.322 0.737) 7.785 9.850 ( 0.665 -1.873 -0.796) 2.141 10.250 ( 10.745 -0.998 1.911) 10.959 12.183 ( -6.858 3.835 -0.279) 7.863 13.809 ( 1.701 2.178 -2.677) 3.847 14.024 ( 0.424 -2.898 1.154) 3.148 ======================= Grid point 537 (115/165) ======================= q-point: (-0.47 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( -11.579 4.466 0.522) 12.422 3.066 ( -22.008 4.656 3.470) 22.761 3.532 ( -5.865 -1.371 -1.790) 6.284 4.082 ( -13.978 0.187 -13.732) 19.596 4.133 ( -1.400 1.204 2.912) 3.448 4.617 ( -3.266 -2.366 1.527) 4.312 4.843 ( 0.780 1.452 1.064) 1.961 5.423 ( -4.077 3.832 -1.143) 5.711 5.553 ( -4.422 -12.709 5.854) 14.675 9.112 ( 12.226 1.481 0.188) 12.317 9.876 ( 5.149 -1.857 -0.262) 5.480 10.445 ( 12.650 -0.925 -0.510) 12.694 12.082 ( -7.910 1.774 -0.030) 8.106 13.792 ( -1.123 -5.290 -4.446) 7.001 14.092 ( 4.278 7.058 4.698) 9.497 ======================= Grid point 548 (116/165) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( 7.997 6.944 -1.525) 10.700 3.338 ( -0.020 11.039 6.718) 12.923 3.695 ( 11.821 4.884 3.706) 13.316 4.108 ( -5.814 8.136 -4.951) 11.159 4.345 ( 9.894 4.096 -7.825) 13.263 4.630 ( -0.903 2.207 -0.758) 2.502 4.853 ( 0.749 0.533 0.255) 0.954 5.476 ( -5.418 3.990 2.718) 7.257 5.522 ( 3.871 -2.150 2.042) 4.877 8.935 ( -4.498 -8.059 0.347) 9.236 9.820 ( -0.721 0.614 0.450) 1.049 10.236 ( -5.891 -9.550 1.860) 11.374 12.225 ( 3.857 6.221 -0.257) 7.324 13.767 ( -3.055 4.271 -2.498) 5.815 14.070 ( 2.119 -7.939 0.621) 8.240 ======================= Grid point 549 (117/165) ======================= q-point: ( 0.33 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.161 ( -0.902 7.707 -1.019) 7.826 3.386 ( 2.574 0.184 5.397) 5.982 3.875 ( -1.054 5.608 9.938) 11.460 4.127 ( -1.680 12.184 -5.797) 13.597 4.452 ( 2.610 -4.560 -4.649) 7.016 4.655 ( -0.809 5.439 -4.729) 7.253 4.872 ( -0.850 2.702 -1.744) 3.327 5.422 ( -1.973 0.916 2.093) 3.019 5.559 ( 5.492 -7.872 1.883) 9.781 8.824 ( -1.180 -4.226 0.399) 4.406 9.852 ( 1.328 3.142 1.264) 3.638 10.076 ( -2.117 -7.938 2.979) 8.739 12.315 ( 0.035 4.886 -0.600) 4.923 13.781 ( -0.856 5.355 -0.999) 5.514 14.013 ( 0.702 -7.947 -1.792) 8.177 ======================= Grid point 550 (118/165) ======================= q-point: (-0.60 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.133 ( -8.567 5.592 0.301) 10.235 3.436 ( 3.739 -5.029 4.135) 7.508 3.803 ( -12.538 8.853 7.003) 16.871 4.208 ( -2.251 4.073 -0.927) 4.745 4.404 ( -1.917 -2.677 -7.277) 7.988 4.666 ( -2.694 2.348 -4.175) 5.496 4.867 ( -2.206 2.143 -1.175) 3.292 5.447 ( 2.126 2.736 0.590) 3.515 5.549 ( 3.657 -10.047 2.885) 11.074 8.823 ( 4.170 -1.047 0.407) 4.319 9.858 ( -2.781 0.016 1.152) 3.010 10.076 ( 8.076 -2.155 3.074) 8.906 12.314 ( -4.406 2.500 -0.566) 5.097 13.819 ( -0.866 1.990 -1.956) 2.922 13.971 ( 2.606 -2.819 -0.845) 3.931 ======================= Grid point 564 (119/165) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.307 ( -3.233 -6.467 1.983) 7.497 3.307 ( 3.233 6.467 1.983) 7.497 3.951 ( -0.000 -0.000 13.774) 13.774 4.323 ( -3.425 -6.851 -5.305) 9.317 4.323 ( 3.425 6.851 -5.305) 9.317 4.714 ( 0.000 -0.000 -3.981) 3.981 4.912 ( -0.000 -0.000 -4.735) 4.735 5.446 ( -0.930 -1.860 1.705) 2.689 5.446 ( 0.930 1.860 1.705) 2.689 8.781 ( -0.000 -0.000 0.233) 0.233 9.940 ( -2.604 -5.208 2.720) 6.427 9.940 ( 2.604 5.208 2.720) 6.427 12.365 ( -0.000 -0.000 -0.724) 0.724 13.885 ( -2.290 -4.579 -1.592) 5.361 13.885 ( 2.290 4.579 -1.592) 5.361 ======================= Grid point 723 (120/165) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 0.000 -0.000 19.905) 19.905 1.754 ( 0.000 0.000 19.905) 19.905 2.435 ( 0.000 -0.000 -16.128) 16.128 2.435 ( 0.000 0.000 -16.128) 16.128 2.886 ( 0.000 0.000 32.765) 32.765 4.157 ( -0.000 -0.000 0.887) 0.887 4.157 ( 0.000 0.000 0.887) 0.887 4.187 ( 0.000 -0.000 -28.673) 28.673 6.961 ( -0.000 0.000 3.329) 3.329 10.281 ( 0.000 -0.000 2.246) 2.246 10.281 ( 0.000 0.000 2.246) 2.246 11.677 ( -0.000 -0.000 -1.908) 1.908 11.677 ( -0.000 0.000 -1.908) 1.908 12.567 ( -0.000 0.000 -0.373) 0.373 15.771 ( 0.000 -0.000 0.558) 0.558 ======================= Grid point 724 (121/165) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 2.833 1.636 24.037) 24.258 1.867 ( 6.663 3.847 15.201) 17.037 2.415 ( 0.963 0.556 -12.454) 12.503 2.486 ( 3.128 1.806 -16.833) 17.217 3.074 ( 14.803 8.547 25.869) 31.006 4.166 ( 0.519 0.300 0.320) 0.679 4.223 ( 3.878 2.239 -18.693) 19.222 4.238 ( 6.441 3.719 -5.842) 9.458 6.633 ( -24.414 -14.096 4.110) 28.489 10.220 ( -4.539 -2.621 3.408) 6.252 10.515 ( 15.143 8.743 -1.053) 17.517 11.574 ( -8.834 -5.100 -0.068) 10.201 11.694 ( 0.828 0.478 -2.901) 3.054 12.729 ( 13.694 7.906 -0.480) 15.820 15.554 ( -17.234 -9.950 1.774) 19.979 ======================= Grid point 725 (122/165) ======================= q-point: ( 0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 9.287 5.362 23.810) 26.113 2.036 ( 7.994 4.615 7.099) 11.645 2.484 ( 5.385 3.109 -4.952) 7.949 2.602 ( 7.149 4.127 -22.045) 23.540 3.469 ( 19.061 11.005 19.638) 29.497 4.182 ( 0.961 0.555 -0.457) 1.200 4.349 ( 7.833 4.522 -18.521) 20.612 4.443 ( 11.039 6.373 2.456) 12.981 6.070 ( -23.191 -13.389 3.446) 27.000 10.080 ( -7.839 -4.526 3.495) 9.703 10.783 ( 7.406 4.276 -3.806) 9.361 11.275 ( -17.433 -10.065 3.685) 20.465 11.715 ( 1.052 0.608 -2.900) 3.144 13.098 ( 16.784 9.690 0.212) 19.382 15.130 ( -17.947 -10.362 0.811) 20.740 ======================= Grid point 726 (123/165) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( 12.195 7.041 15.838) 21.193 2.205 ( 6.749 3.897 -2.871) 8.305 2.661 ( 10.395 6.002 5.108) 13.045 2.808 ( 11.410 6.588 -24.217) 27.569 3.881 ( 17.007 9.819 15.870) 25.249 4.209 ( 1.381 0.797 -1.538) 2.216 4.569 ( 11.180 6.455 -11.984) 17.614 4.706 ( 11.646 6.724 6.332) 14.864 5.651 ( -13.441 -7.760 1.979) 15.646 9.873 ( -10.499 -6.062 2.714) 12.424 10.791 ( -15.628 -9.023 -7.087) 19.388 10.891 ( -6.044 -3.489 9.206) 11.552 11.744 ( 1.608 0.929 -2.144) 2.837 13.403 ( 9.765 5.638 2.374) 11.523 14.813 ( -10.146 -5.858 -3.547) 12.240 ======================= Grid point 727 (124/165) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 4.811 2.777 -8.051) 9.782 2.397 ( 10.514 6.070 3.126) 12.536 2.936 ( 13.672 7.894 10.817) 19.137 3.114 ( 15.435 8.911 -17.995) 25.327 4.212 ( 12.380 7.148 12.329) 18.878 4.241 ( 1.361 0.786 -2.899) 3.298 4.785 ( 4.852 2.801 -1.524) 5.806 4.927 ( 8.962 5.174 2.486) 10.643 5.527 ( 3.612 2.085 3.203) 5.259 9.618 ( -11.952 -6.901 1.703) 13.906 10.358 ( -18.042 -10.416 2.583) 20.992 10.805 ( -5.224 -3.016 0.178) 6.034 11.788 ( 2.271 1.311 -1.218) 2.892 13.547 ( 3.787 2.186 4.032) 5.948 14.646 ( -5.683 -3.281 -7.041) 9.625 ======================= Grid point 728 (125/165) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 3.118 1.800 -8.485) 9.217 2.605 ( 8.110 4.682 -6.264) 11.267 3.253 ( 14.106 8.144 11.966) 20.212 3.460 ( 14.458 8.347 -9.355) 19.137 4.263 ( 0.511 0.295 -4.412) 4.451 4.429 ( 6.625 3.825 8.984) 11.799 4.763 ( -3.190 -1.842 3.293) 4.941 5.160 ( 10.769 6.217 -1.194) 12.492 5.744 ( 12.839 7.413 6.060) 16.016 9.352 ( -11.449 -6.610 1.033) 13.260 10.030 ( -10.952 -6.323 2.340) 12.861 10.656 ( -7.741 -4.469 -0.274) 8.943 11.843 ( 2.557 1.476 -0.590) 3.011 13.605 ( 2.026 1.170 4.539) 5.106 14.525 ( -5.579 -3.221 -8.178) 10.410 ======================= Grid point 729 (126/165) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( 1.402 0.810 -6.949) 7.135 2.754 ( 4.847 2.798 -9.873) 11.349 3.551 ( 12.147 7.013 11.283) 18.001 3.726 ( 8.855 5.113 -1.263) 10.303 4.256 ( -1.272 -0.734 -5.888) 6.069 4.500 ( 0.454 0.262 4.788) 4.817 4.740 ( 1.328 0.766 2.291) 2.757 5.376 ( 7.948 4.589 -0.265) 9.181 6.019 ( 10.704 6.180 5.910) 13.700 9.124 ( -8.446 -4.876 0.849) 9.790 9.866 ( -3.981 -2.299 0.645) 4.642 10.480 ( -7.325 -4.229 0.207) 8.461 11.897 ( 2.069 1.195 -0.353) 2.415 13.653 ( 2.354 1.359 4.485) 5.245 14.391 ( -6.231 -3.598 -7.555) 10.433 ======================= Grid point 730 (127/165) ======================= q-point: ( 0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( -0.483 -0.279 -4.500) 4.534 2.810 ( 0.059 0.034 -8.274) 8.274 3.782 ( 8.121 4.688 9.543) 13.379 3.855 ( 2.785 1.608 3.823) 4.996 4.203 ( -3.340 -1.928 -6.807) 7.823 4.505 ( 0.699 0.403 -0.309) 0.864 4.781 ( 1.580 0.912 1.288) 2.233 5.499 ( 2.816 1.626 0.215) 3.259 6.195 ( 4.593 2.652 4.225) 6.781 8.991 ( -3.147 -1.817 0.916) 3.748 9.828 ( -0.094 -0.054 -1.606) 1.610 10.358 ( -2.862 -1.653 0.714) 3.381 11.930 ( 0.791 0.457 -0.322) 0.969 13.709 ( 2.415 1.394 3.567) 4.528 14.260 ( -4.955 -2.861 -4.859) 7.506 ======================= Grid point 731 (128/165) ======================= q-point: (-0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( -2.471 -1.426 -1.352) 3.157 2.760 ( -4.272 -2.466 -3.440) 6.014 3.851 ( -3.364 -1.942 3.609) 5.302 3.882 ( -0.515 -0.297 2.859) 2.920 4.133 ( -1.623 -0.937 -2.950) 3.495 4.542 ( 2.620 1.513 -3.278) 4.461 4.797 ( -0.230 -0.133 -0.118) 0.290 5.496 ( -3.068 -1.771 0.383) 3.563 6.214 ( -2.948 -1.702 2.477) 4.210 8.991 ( 3.170 1.830 0.911) 3.772 9.842 ( 1.450 0.837 -3.051) 3.480 10.371 ( 3.930 2.269 -0.298) 4.548 11.929 ( -0.868 -0.501 -0.259) 1.035 13.745 ( 0.484 0.280 0.257) 0.616 14.192 ( -0.703 -0.406 1.266) 1.504 ======================= Grid point 732 (129/165) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( -4.382 -2.530 2.478) 5.634 2.635 ( -6.529 -3.770 1.160) 7.628 3.694 ( -10.688 -6.171 1.346) 12.414 3.753 ( -9.566 -5.523 -6.933) 13.041 4.144 ( 1.404 0.811 3.801) 4.133 4.610 ( 2.325 1.342 -4.703) 5.415 4.779 ( -0.557 -0.322 -1.250) 1.406 5.369 ( -7.988 -4.612 -0.091) 9.225 6.070 ( -9.628 -5.559 1.333) 11.198 9.127 ( 8.682 5.013 0.616) 10.044 9.910 ( 5.109 2.950 -3.481) 6.850 10.513 ( 8.097 4.675 -2.574) 9.697 11.893 ( -2.312 -1.335 0.010) 2.670 13.732 ( -1.329 -0.767 -3.521) 3.841 14.225 ( 3.107 1.794 8.271) 9.015 ======================= Grid point 733 (130/165) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -6.032 -3.482 6.965) 9.850 2.482 ( -6.845 -3.952 4.604) 9.147 3.385 ( -16.368 -9.450 -1.627) 18.970 3.499 ( -12.528 -7.233 -10.889) 18.106 4.167 ( 0.523 0.302 4.465) 4.506 4.566 ( -6.479 -3.741 -2.759) 7.974 4.820 ( 2.873 1.659 -2.271) 4.020 5.162 ( -9.475 -5.470 -2.318) 11.183 5.808 ( -12.774 -7.375 0.442) 14.757 9.364 ( 12.044 6.953 -0.038) 13.907 10.086 ( 10.618 6.130 -2.814) 12.579 10.710 ( 9.189 5.305 -5.312) 11.866 11.831 ( -3.071 -1.773 0.538) 3.587 13.695 ( -1.964 -1.134 -4.943) 5.438 14.312 ( 4.458 2.574 12.503) 13.521 ======================= Grid point 734 (131/165) ======================= q-point: (-0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -7.113 -4.107 11.919) 14.474 2.337 ( -5.941 -3.430 9.083) 11.382 2.989 ( -18.192 -10.503 -6.557) 22.006 3.210 ( -12.925 -7.462 -13.598) 20.190 4.169 ( -0.219 -0.126 3.780) 3.789 4.340 ( -13.564 -7.831 2.719) 15.897 4.763 ( -8.844 -5.106 -3.625) 10.836 5.019 ( -4.556 -2.630 -4.824) 7.138 5.577 ( -4.762 -2.749 -0.966) 5.582 9.647 ( 12.781 7.379 -0.872) 14.784 10.371 ( 13.992 8.078 0.632) 16.169 10.916 ( 9.263 5.348 -9.551) 14.339 11.761 ( -2.964 -1.711 1.179) 3.620 13.628 ( -4.725 -2.728 -4.554) 7.107 14.433 ( 6.884 3.975 13.819) 15.942 ======================= Grid point 735 (132/165) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -7.007 -4.045 16.765) 18.615 2.213 ( -5.519 -3.187 19.160) 20.192 2.609 ( -14.671 -8.471 -16.147) 23.403 2.933 ( -11.524 -6.653 -15.794) 20.652 3.964 ( -19.590 -11.310 11.177) 25.231 4.162 ( -0.366 -0.211 2.876) 2.907 4.534 ( -10.084 -5.822 -11.193) 16.152 4.809 ( -13.266 -7.659 -3.648) 15.746 5.681 ( 12.686 7.324 -0.635) 14.663 9.918 ( 11.076 6.395 -1.383) 12.864 10.644 ( 8.360 4.827 5.309) 11.017 11.145 ( 11.702 6.756 -13.443) 19.060 11.704 ( -2.092 -1.208 1.524) 2.856 13.451 ( -11.599 -6.697 -2.782) 13.680 14.656 ( 13.787 7.960 11.926) 19.892 ======================= Grid point 736 (133/165) ======================= q-point: (-0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( -5.060 -2.921 20.438) 21.257 2.061 ( -8.297 -4.790 27.064) 28.709 2.384 ( -4.768 -2.753 -22.080) 22.757 2.702 ( -9.010 -5.202 -17.221) 20.119 3.498 ( -20.956 -12.099 18.831) 30.662 4.155 ( -0.176 -0.102 2.058) 2.068 4.338 ( -7.191 -4.152 -17.710) 19.560 4.502 ( -13.085 -7.555 -3.748) 15.567 6.083 ( 22.487 12.983 2.308) 26.068 10.130 ( 7.591 4.383 -0.972) 8.819 10.694 ( -4.048 -2.337 3.513) 5.847 11.421 ( 11.539 6.662 -9.284) 16.239 11.671 ( -0.827 -0.478 1.060) 1.427 13.110 ( -17.950 -10.363 -1.116) 20.757 15.060 ( 21.629 12.487 7.719) 26.140 ======================= Grid point 737 (134/165) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -1.315 -0.759 21.695) 21.748 1.875 ( -7.349 -4.243 20.301) 22.003 2.366 ( 2.181 1.259 -14.504) 14.721 2.533 ( -5.985 -3.456 -17.472) 18.789 3.076 ( -15.289 -8.827 26.448) 31.799 4.154 ( 0.054 0.031 1.414) 1.416 4.218 ( -3.602 -2.079 -19.217) 19.662 4.259 ( -7.821 -4.515 -6.937) 11.387 6.635 ( 24.179 13.960 3.959) 28.199 10.253 ( 3.336 1.926 0.471) 3.881 10.479 ( -13.468 -7.776 2.039) 15.685 11.619 ( 5.790 3.343 -4.141) 7.865 11.665 ( 0.238 0.138 -0.301) 0.408 12.729 ( -13.742 -7.934 -0.454) 15.874 15.543 ( 18.613 10.746 2.871) 21.683 ======================= Grid point 739 (135/165) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 5.359 4.542 21.941) 23.038 2.008 ( 4.627 9.805 18.419) 21.373 2.396 ( 4.729 0.596 -14.987) 15.727 2.615 ( 1.135 9.087 -17.600) 19.839 3.365 ( 10.538 19.949 20.858) 30.726 4.159 ( 0.919 -0.207 -0.260) 0.977 4.316 ( 4.671 6.335 -19.284) 20.829 4.394 ( 4.149 12.170 -0.496) 12.867 6.219 ( -14.557 -24.443 3.422) 28.654 10.149 ( -5.641 -5.541 1.568) 8.061 10.697 ( 7.823 7.279 -0.120) 10.686 11.421 ( -11.967 -11.052 -1.837) 16.393 11.694 ( 2.010 0.063 -2.055) 2.875 13.000 ( 10.221 18.223 -0.478) 20.899 15.217 ( -10.203 -22.004 3.931) 24.571 ======================= Grid point 740 (136/165) ======================= q-point: ( 0.13 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 10.257 6.098 15.448) 19.520 2.202 ( 5.421 11.734 11.129) 17.056 2.540 ( 9.556 4.550 -7.722) 13.102 2.756 ( 4.640 10.284 -19.650) 22.659 3.758 ( 12.963 17.626 16.457) 27.378 4.183 ( 1.962 0.084 -0.801) 2.121 4.488 ( 7.268 8.373 -13.824) 17.721 4.625 ( 8.361 12.450 3.043) 15.303 5.775 ( -13.638 -15.329 1.881) 20.604 9.968 ( -8.303 -7.319 1.922) 11.234 10.824 ( 3.552 -0.815 -1.156) 3.823 11.026 ( -18.651 -15.056 1.300) 24.005 11.731 ( 1.677 1.337 -2.163) 3.046 13.332 ( 9.069 12.952 0.876) 15.836 14.870 ( -8.146 -14.772 0.801) 16.888 ======================= Grid point 741 (137/165) ======================= q-point: ( 0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 9.796 5.220 1.685) 11.227 2.403 ( 3.769 13.472 4.677) 14.751 2.801 ( 13.025 8.940 4.585) 16.449 2.983 ( 10.411 10.879 -19.752) 24.837 4.101 ( 10.093 11.023 12.573) 19.531 4.227 ( 2.570 2.235 -1.272) 3.636 4.705 ( 8.559 6.448 -6.940) 12.767 4.883 ( 6.877 11.581 5.065) 14.390 5.507 ( -3.732 -6.404 1.275) 7.521 9.734 ( -10.298 -8.356 1.371) 13.332 10.555 ( -18.895 -14.172 2.560) 23.758 10.813 ( -1.004 -5.014 -0.629) 5.152 11.779 ( 1.676 2.809 -1.483) 3.592 13.529 ( 3.348 6.642 2.996) 8.018 14.664 ( -3.499 -8.956 -3.944) 10.393 ======================= Grid point 742 (138/165) ======================= q-point: ( 0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 5.223 6.441 -6.343) 10.440 2.587 ( 3.086 12.350 -1.747) 12.849 3.122 ( 12.952 11.128 10.360) 19.972 3.305 ( 14.320 10.444 -14.084) 22.638 4.235 ( 2.676 -0.318 -0.706) 2.786 4.377 ( 5.988 8.226 7.526) 12.656 4.811 ( -1.637 0.709 1.468) 2.310 5.074 ( 6.567 8.998 -0.196) 11.141 5.579 ( 12.196 2.824 4.395) 13.267 9.471 ( -10.980 -8.230 0.773) 13.744 10.158 ( -13.518 -10.109 2.691) 17.093 10.706 ( -4.687 -6.641 -0.506) 8.145 11.841 ( 1.536 4.187 -0.781) 4.528 13.602 ( 0.671 3.114 4.088) 5.182 14.544 ( -2.518 -6.968 -6.735) 10.012 ======================= Grid point 743 (139/165) ======================= q-point: ( 0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 0.021 9.253 -5.733) 10.885 2.743 ( 2.528 9.553 -8.366) 12.948 3.438 ( 11.560 10.737 10.931) 19.194 3.616 ( 11.205 7.270 -5.989) 14.638 4.262 ( 0.870 0.080 -3.998) 4.092 4.500 ( 1.424 3.133 6.002) 6.918 4.758 ( -2.648 1.132 2.239) 3.648 5.282 ( 8.416 5.820 -0.426) 10.241 5.850 ( 14.292 3.184 5.779) 15.741 9.220 ( -9.571 -6.898 0.593) 11.812 9.917 ( -6.372 -5.189 1.558) 8.364 10.543 ( -6.335 -6.701 -0.040) 9.222 11.907 ( 0.801 5.064 -0.406) 5.143 13.637 ( 1.114 1.832 4.296) 4.801 14.426 ( -3.728 -6.614 -7.353) 10.569 ======================= Grid point 744 (140/165) ======================= q-point: ( 0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( -4.288 11.090 -3.113) 12.291 2.841 ( -0.605 6.435 -10.613) 12.426 3.699 ( 8.405 7.142 9.797) 14.753 3.807 ( 5.701 3.849 1.646) 7.073 4.260 ( -2.531 1.657 -6.332) 7.018 4.507 ( -0.770 0.204 1.983) 2.137 4.768 ( 1.075 1.700 1.684) 2.623 5.444 ( 5.659 2.258 0.115) 6.094 6.077 ( 10.355 -0.376 4.770) 11.406 9.034 ( -5.504 -4.401 0.741) 7.085 9.829 ( -1.010 -1.429 -0.343) 1.783 10.388 ( -4.440 -5.028 0.645) 6.738 11.959 ( -0.673 5.112 -0.315) 5.166 13.682 ( 2.241 1.487 3.950) 4.778 14.296 ( -4.143 -5.925 -6.136) 9.483 ======================= Grid point 745 (141/165) ======================= q-point: ( 0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( -7.868 11.901 -0.614) 14.280 2.837 ( -5.203 2.835 -7.509) 9.565 3.821 ( 2.996 -2.305 5.921) 7.025 3.915 ( 0.901 6.005 4.712) 7.686 4.200 ( -5.655 1.312 -5.262) 7.835 4.518 ( 1.742 0.929 -2.153) 2.922 4.796 ( 0.524 0.601 0.565) 0.978 5.503 ( 0.556 -1.196 0.347) 1.364 6.174 ( 3.844 -4.818 3.050) 6.877 8.964 ( 0.523 -0.963 0.885) 1.409 9.826 ( 0.868 -0.039 -2.233) 2.396 10.327 ( 1.598 -1.535 0.597) 2.295 11.978 ( -2.548 4.323 -0.277) 5.026 13.731 ( 1.753 0.840 1.981) 2.775 14.193 ( -1.716 -3.855 -2.111) 4.718 ======================= Grid point 747 (142/165) ======================= q-point: (-0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( -11.209 11.822 1.377) 16.349 2.734 ( -7.829 -0.287 -1.677) 8.012 3.768 ( -4.691 -5.932 2.972) 8.125 3.883 ( -8.926 0.018 -4.126) 9.834 4.152 ( -1.182 2.008 2.191) 3.199 4.579 ( 3.150 2.165 -4.053) 5.571 4.794 ( -0.924 0.090 -0.637) 1.126 5.440 ( -4.981 -3.637 0.192) 6.170 6.111 ( -3.395 -8.714 1.731) 9.510 9.034 ( 6.664 2.494 0.776) 7.158 9.857 ( 3.073 0.666 -3.013) 4.355 10.409 ( 7.493 1.572 -1.120) 7.737 11.957 ( -4.213 3.031 -0.107) 5.191 13.744 ( -0.515 -0.271 -2.093) 2.173 14.179 ( 2.732 -0.910 4.771) 5.572 ======================= Grid point 748 (143/165) ======================= q-point: (-0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( -13.627 8.593 2.933) 16.375 2.593 ( -8.296 0.196 4.151) 9.278 3.547 ( -12.858 -8.513 0.492) 15.428 3.663 ( -13.521 -3.992 -9.768) 17.152 4.166 ( 0.243 1.187 4.433) 4.596 4.616 ( -1.824 -0.864 -3.755) 4.263 4.798 ( 1.395 2.246 -1.600) 3.091 5.279 ( -9.138 -3.883 -0.855) 9.966 5.904 ( -9.047 -11.084 0.960) 14.339 9.224 ( 11.225 4.792 0.281) 12.208 9.966 ( 8.438 2.629 -2.915) 9.307 10.581 ( 9.986 2.145 -3.412) 10.769 11.900 ( -5.114 1.714 0.241) 5.399 13.721 ( -1.577 -0.216 -4.448) 4.724 14.248 ( 4.971 0.692 9.899) 11.098 ======================= Grid point 749 (144/165) ======================= q-point: (-0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( -13.064 3.367 6.080) 14.798 2.464 ( -9.241 3.428 8.536) 13.039 3.195 ( -17.602 -9.796 -3.276) 20.409 3.376 ( -14.532 -5.664 -12.600) 20.050 4.174 ( -0.234 0.329 3.892) 3.913 4.487 ( -10.098 -3.995 -0.274) 10.863 4.830 ( -2.344 -1.246 -1.735) 3.172 5.106 ( -7.409 0.637 -3.582) 8.255 5.631 ( -8.830 -10.394 -0.016) 13.638 9.485 ( 13.476 5.259 -0.505) 14.474 10.197 ( 14.319 5.233 -1.056) 15.282 10.768 ( 10.486 0.389 -6.214) 12.196 11.825 ( -5.004 0.847 0.617) 5.113 13.684 ( -3.156 -0.123 -4.512) 5.508 14.352 ( 6.148 1.890 11.912) 13.537 ======================= Grid point 750 (145/165) ======================= q-point: (-0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -11.468 1.216 10.939) 15.895 2.344 ( -9.608 4.171 14.623) 17.988 2.801 ( -17.525 -8.438 -10.272) 21.997 3.081 ( -13.461 -5.882 -14.942) 20.954 4.162 ( -2.938 -1.624 4.675) 5.756 4.209 ( -15.440 -4.281 5.015) 16.789 4.673 ( -10.599 -3.256 -6.612) 12.910 4.968 ( -12.084 -3.101 -2.686) 12.761 5.537 ( 7.085 -1.326 -1.230) 7.312 9.760 ( 13.364 3.947 -1.017) 13.972 10.517 ( 14.680 7.044 3.764) 16.712 10.941 ( 12.257 -2.949 -10.295) 16.276 11.755 ( -4.023 0.733 0.591) 4.131 13.586 ( -8.361 -1.689 -2.972) 9.033 14.512 ( 10.145 4.389 10.857) 15.494 ======================= Grid point 751 (146/165) ======================= q-point: (-0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -9.568 1.391 16.665) 19.266 2.204 ( -10.965 1.061 24.088) 26.487 2.494 ( -10.931 -2.377 -20.260) 23.143 2.821 ( -11.126 -4.871 -16.872) 20.789 3.792 ( -22.858 -5.740 14.825) 27.843 4.162 ( -0.701 0.370 1.114) 1.367 4.470 ( -10.530 -0.712 -12.990) 16.737 4.676 ( -15.281 -5.583 -2.124) 16.407 5.788 ( 19.839 2.916 0.750) 20.067 9.995 ( 11.159 1.210 -0.464) 11.234 10.734 ( 2.279 4.854 4.704) 7.133 11.163 ( 18.561 -4.341 -9.025) 21.091 11.709 ( -2.553 1.246 -0.351) 2.862 13.351 ( -16.629 -3.244 -1.168) 16.983 14.801 ( 18.234 6.281 7.602) 20.729 ======================= Grid point 756 (147/165) ======================= q-point: ( 0.13 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 8.946 8.539 7.047) 14.234 2.439 ( 9.091 11.127 17.655) 22.763 2.703 ( 7.887 12.949 -11.636) 19.112 2.987 ( 3.957 13.501 -16.560) 21.729 4.097 ( 5.419 14.409 11.041) 18.944 4.201 ( 3.489 3.499 0.270) 4.948 4.652 ( 5.975 8.327 -7.672) 12.802 4.908 ( 6.085 15.735 1.292) 16.920 5.518 ( -6.923 -10.389 -0.350) 12.489 9.791 ( -7.245 -10.882 -0.082) 13.074 10.632 ( -6.660 -18.202 6.688) 20.503 10.834 ( -9.339 -4.323 -8.161) 13.135 11.773 ( 2.568 3.017 -0.921) 4.068 13.554 ( 3.294 9.122 0.352) 9.705 14.601 ( -1.952 -12.281 3.183) 12.836 ======================= Grid point 757 (148/165) ======================= q-point: ( 0.20 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 8.107 9.044 -1.596) 12.250 2.688 ( 4.331 15.385 8.184) 17.957 3.008 ( 13.398 12.179 0.349) 18.109 3.223 ( 8.271 13.725 -15.309) 22.162 4.193 ( 1.996 0.677 2.362) 3.165 4.380 ( 4.789 10.592 5.245) 12.753 4.804 ( 3.867 3.709 -2.780) 6.036 5.138 ( 1.273 14.060 2.738) 14.380 5.415 ( 5.709 -2.954 0.615) 6.457 9.549 ( -8.819 -10.525 -0.163) 13.732 10.268 ( -12.819 -14.659 2.683) 19.657 10.706 ( -3.714 -5.962 -2.208) 7.363 11.854 ( 2.498 4.873 -0.658) 5.516 13.639 ( -0.296 4.448 2.241) 4.990 14.484 ( -0.325 -9.246 -1.775) 9.421 ======================= Grid point 758 (149/165) ======================= q-point: ( 0.27 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( 5.581 10.175 -4.250) 12.359 2.875 ( -0.841 17.311 -0.097) 17.332 3.357 ( 12.838 12.672 7.590) 19.571 3.506 ( 10.378 9.890 -12.117) 18.770 4.230 ( 2.392 0.073 -0.185) 2.401 4.517 ( 1.750 5.806 4.436) 7.513 4.827 ( -2.751 0.902 0.467) 2.932 5.251 ( 1.996 8.839 0.274) 9.065 5.620 ( 14.899 1.142 4.080) 15.490 9.301 ( -8.963 -9.259 -0.091) 12.887 9.976 ( -8.111 -8.240 1.749) 11.694 10.567 ( -4.979 -7.428 -0.512) 8.957 11.947 ( 1.742 6.598 -0.350) 6.833 13.656 ( -0.909 2.387 3.161) 4.064 14.390 ( -0.988 -8.537 -4.665) 9.779 ======================= Grid point 759 (150/165) ======================= q-point: ( 0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.743 ( 1.342 11.322 -1.995) 11.574 2.999 ( -4.461 17.294 -6.365) 18.961 3.647 ( 6.706 9.024 6.078) 12.780 3.737 ( 9.049 6.401 -1.696) 11.213 4.284 ( 2.449 2.528 -4.060) 5.373 4.543 ( -2.554 1.234 2.822) 4.002 4.792 ( -1.848 2.010 1.098) 2.943 5.377 ( 4.711 3.894 0.368) 6.123 5.859 ( 13.303 -2.380 4.231) 14.161 9.084 ( -6.807 -7.213 0.264) 9.922 9.837 ( -2.426 -2.718 0.707) 3.711 10.408 ( -4.934 -7.123 0.451) 8.677 12.032 ( -0.053 7.524 -0.261) 7.529 13.672 ( 0.593 1.804 3.336) 3.839 14.281 ( -2.224 -8.059 -5.403) 9.954 ======================= Grid point 760 (151/165) ======================= q-point: ( 0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( -3.413 11.053 2.242) 11.784 3.048 ( -9.747 16.633 -10.078) 21.754 3.741 ( 2.977 -2.193 3.940) 5.404 3.950 ( 4.738 10.080 6.139) 12.718 4.321 ( -4.200 4.150 -6.345) 8.667 4.500 ( -0.148 -1.017 -0.135) 1.037 4.799 ( 0.009 1.523 0.846) 1.742 5.462 ( 2.901 -0.208 0.435) 2.941 6.003 ( 9.005 -7.095 3.070) 11.868 8.952 ( -1.850 -4.128 0.615) 4.566 9.816 ( 0.346 0.254 -0.793) 0.902 10.290 ( -1.063 -4.997 1.041) 5.214 12.083 ( -2.594 7.207 -0.258) 7.664 13.710 ( 1.739 1.580 2.516) 3.442 14.172 ( -1.715 -6.616 -3.811) 7.825 ======================= Grid point 761 (152/165) ======================= q-point: (-0.53 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( -6.503 7.336 4.343) 10.722 2.989 ( -16.226 17.019 -7.290) 24.619 3.739 ( 0.932 -5.530 3.976) 6.875 4.038 ( -5.416 5.767 0.104) 7.913 4.229 ( -6.276 0.938 -0.368) 6.356 4.544 ( 3.552 1.879 -3.614) 5.404 4.809 ( -0.369 0.895 0.005) 0.968 5.463 ( -1.311 -2.415 0.258) 2.760 6.017 ( 2.942 -10.954 1.862) 11.494 8.950 ( 4.414 -0.532 0.718) 4.504 9.828 ( 0.734 0.233 -1.907) 2.057 10.298 ( 5.680 -1.401 0.395) 5.863 12.082 ( -5.054 5.769 -0.126) 7.671 13.744 ( 0.502 0.604 -0.643) 1.016 14.118 ( 1.846 -3.606 1.090) 4.196 ======================= Grid point 762 (153/165) ======================= q-point: (-0.47 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( -10.362 1.232 -0.218) 10.437 2.869 ( -17.734 18.753 3.484) 26.044 3.636 ( -6.501 -7.309 2.613) 10.125 3.870 ( -14.082 -1.821 -9.414) 17.037 4.188 ( -1.421 1.506 4.665) 5.104 4.616 ( 1.708 1.361 -3.236) 3.904 4.812 ( -0.248 1.740 -0.648) 1.874 5.379 ( -5.808 -1.711 -0.262) 6.060 5.893 ( -3.544 -13.172 1.268) 13.699 9.081 ( 9.746 2.232 0.451) 10.008 9.868 ( 4.503 0.358 -2.073) 4.970 10.429 ( 9.416 0.391 -1.361) 9.522 12.028 ( -6.632 3.774 0.124) 7.631 13.739 ( -0.866 -0.166 -3.562) 3.670 14.162 ( 5.185 -0.607 6.079) 8.013 ======================= Grid point 763 (154/165) ======================= q-point: (-0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -13.839 1.208 -1.038) 13.931 2.753 ( -15.667 14.531 10.062) 23.619 3.378 ( -14.384 -8.545 -0.270) 16.733 3.585 ( -15.677 -4.310 -12.359) 20.423 4.184 ( -0.520 0.683 3.662) 3.762 4.588 ( -5.034 -1.727 -1.174) 5.450 4.839 ( 0.495 1.206 -1.017) 1.653 5.260 ( -7.968 2.940 -1.214) 8.580 5.658 ( -8.000 -13.681 0.933) 15.876 9.302 ( 12.911 3.026 -0.222) 13.263 10.008 ( 11.394 1.521 -1.162) 11.554 10.595 ( 9.847 -0.418 -3.143) 10.345 11.940 ( -6.845 1.979 0.284) 7.131 13.721 ( -1.302 -0.172 -3.488) 3.727 14.263 ( 6.232 1.366 7.600) 9.923 ======================= Grid point 764 (155/165) ======================= q-point: (-0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -13.531 1.894 1.962) 13.803 2.618 ( -14.595 9.689 13.926) 22.380 3.024 ( -17.588 -6.875 -5.723) 19.732 3.275 ( -15.593 -4.604 -14.166) 21.564 4.179 ( -0.810 0.302 2.906) 3.032 4.419 ( -12.150 -2.834 3.174) 12.873 4.796 ( -5.962 -1.090 -2.998) 6.762 5.166 ( -11.132 3.701 -0.168) 11.732 5.434 ( -0.726 -8.484 -0.692) 8.543 9.556 ( 13.964 1.759 -0.740) 14.094 10.278 ( 18.022 2.505 1.546) 18.261 10.738 ( 8.609 -2.627 -5.019) 10.305 11.847 ( -5.743 0.970 0.015) 5.824 13.677 ( -3.824 -1.032 -1.619) 4.279 14.402 ( 7.702 3.527 6.167) 10.479 ======================= Grid point 772 (156/165) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 7.551 10.875 -2.064) 13.400 2.979 ( 12.400 14.074 11.665) 22.089 3.263 ( 7.935 13.648 -2.697) 16.016 3.505 ( 4.938 14.953 -13.267) 20.591 4.199 ( 1.399 0.305 2.176) 2.605 4.551 ( 1.460 6.519 2.096) 7.002 4.847 ( 0.508 0.835 -1.087) 1.462 5.388 ( 3.897 1.627 -0.632) 4.270 5.409 ( 1.914 11.652 2.751) 12.124 9.333 ( -6.703 -11.538 -0.493) 13.353 10.016 ( -7.179 -10.663 0.777) 12.878 10.579 ( -5.154 -7.189 -1.795) 9.026 11.963 ( 3.836 6.208 -0.030) 7.297 13.700 ( -1.152 2.007 0.180) 2.321 14.314 ( -0.374 -8.147 1.127) 8.233 ======================= Grid point 773 (157/165) ======================= q-point: ( 0.27 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( 5.760 10.814 -2.619) 12.529 3.239 ( -0.484 19.065 6.621) 20.187 3.585 ( 15.970 9.470 2.053) 18.679 3.689 ( 1.372 10.054 -10.869) 14.869 4.247 ( 3.625 1.805 0.071) 4.050 4.597 ( -1.291 2.435 1.622) 3.198 4.842 ( -1.446 0.592 -0.196) 1.575 5.406 ( -2.517 6.858 0.653) 7.335 5.615 ( 11.927 -1.696 2.743) 12.356 9.115 ( -6.541 -9.647 -0.121) 11.656 9.855 ( -3.325 -3.851 0.679) 5.133 10.418 ( -5.124 -7.893 -0.070) 9.410 12.087 ( 2.593 7.467 -0.067) 7.904 13.696 ( -1.063 1.910 1.370) 2.580 14.223 ( -0.922 -8.411 -2.156) 8.731 ======================= Grid point 774 (158/165) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( 1.265 10.432 -1.225) 10.579 3.369 ( -4.415 17.465 2.373) 18.170 3.731 ( -3.420 3.422 -5.881) 7.616 3.926 ( 11.244 11.108 6.275) 17.006 4.353 ( 4.932 3.958 -4.875) 7.984 4.546 ( -5.775 -0.944 0.489) 5.872 4.828 ( -1.231 1.574 0.228) 2.011 5.432 ( 0.347 1.886 0.861) 2.102 5.760 ( 10.452 -7.564 2.304) 13.106 8.944 ( -3.627 -6.888 0.234) 7.788 9.820 ( 0.038 1.015 0.368) 1.080 10.267 ( -3.376 -7.378 0.935) 8.168 12.183 ( -0.182 7.524 -0.199) 7.529 13.711 ( 0.389 2.427 1.755) 3.020 14.123 ( -1.174 -7.985 -3.204) 8.683 ======================= Grid point 775 (159/165) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.011 ( -5.220 7.953 0.951) 9.561 3.434 ( -9.508 18.903 -2.774) 21.340 3.677 ( -2.658 -2.002 2.058) 3.913 4.144 ( 2.105 9.209 5.354) 10.858 4.375 ( -10.553 -1.237 -3.129) 11.076 4.486 ( 5.399 1.563 -4.395) 7.134 4.829 ( -0.629 1.470 0.173) 1.609 5.448 ( 0.709 -0.824 0.502) 1.197 5.816 ( 7.170 -11.638 1.573) 13.759 8.877 ( 1.876 -3.349 0.427) 3.862 9.839 ( -0.645 1.909 -0.429) 2.060 10.196 ( 2.878 -4.606 1.269) 5.578 12.218 ( -3.651 6.188 -0.194) 7.187 13.747 ( 0.519 2.172 0.331) 2.257 14.048 ( 1.018 -5.861 -1.302) 6.089 ======================= Grid point 777 (160/165) ======================= q-point: (-0.53 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( -9.833 3.873 0.674) 10.590 3.387 ( -19.082 20.918 -0.014) 28.314 3.622 ( -0.055 -6.167 4.374) 7.561 4.087 ( -13.738 -2.664 -9.352) 16.831 4.240 ( -2.652 1.456 5.914) 6.643 4.590 ( 3.508 2.421 -3.009) 5.217 4.833 ( -0.427 1.383 -0.172) 1.458 5.438 ( -1.757 0.850 0.041) 1.952 5.773 ( 2.124 -13.295 1.234) 13.520 8.943 ( 7.693 -0.268 0.387) 7.707 9.832 ( -0.223 0.120 -0.801) 0.840 10.274 ( 8.565 -1.025 0.367) 8.634 12.181 ( -6.516 3.950 0.012) 7.620 13.752 ( -1.025 0.043 -2.364) 2.577 14.065 ( 5.114 -1.518 2.452) 5.871 ======================= Grid point 778 (161/165) ======================= q-point: (-0.47 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( -12.368 1.390 -1.098) 12.495 3.221 ( -20.840 14.751 8.404) 26.880 3.503 ( -8.394 -5.043 0.733) 9.820 3.797 ( -14.435 -5.572 -12.646) 19.983 4.213 ( -2.146 1.304 3.406) 4.231 4.625 ( -0.877 -0.455 -0.704) 1.213 4.844 ( 0.252 1.063 -0.425) 1.173 5.410 ( -4.782 5.135 -0.127) 7.018 5.631 ( -3.961 -12.459 1.524) 13.162 9.114 ( 11.656 0.963 0.014) 11.696 9.868 ( 5.316 -0.327 -0.527) 5.352 10.427 ( 9.747 -0.377 -0.874) 9.793 12.084 ( -7.829 1.691 0.159) 8.011 13.729 ( -0.812 -1.146 -1.986) 2.433 14.170 ( 6.714 1.668 3.059) 7.564 ======================= Grid point 789 (162/165) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( 6.433 9.748 -0.927) 11.716 3.512 ( -2.599 5.603 7.895) 10.025 3.736 ( 20.694 8.729 1.479) 22.508 3.936 ( -3.743 15.314 -9.604) 18.460 4.292 ( 5.023 2.140 0.712) 5.507 4.609 ( -2.042 -1.274 -0.968) 2.594 4.849 ( 0.106 0.224 -0.298) 0.387 5.500 ( 0.286 1.461 0.403) 1.542 5.570 ( -1.075 -1.362 1.557) 2.331 8.940 ( -4.474 -7.865 0.127) 9.049 9.830 ( 0.141 1.059 0.311) 1.113 10.262 ( -4.910 -8.097 0.590) 9.488 12.222 ( 3.555 6.000 -0.052) 6.975 13.738 ( -0.242 2.475 -0.564) 2.550 14.070 ( -1.857 -7.155 -0.222) 7.396 ======================= Grid point 790 (163/165) ======================= q-point: ( 0.33 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 0.273 10.149 -0.163) 10.154 3.485 ( 0.643 -4.046 3.585) 5.444 3.959 ( -10.979 17.555 -3.164) 20.946 4.122 ( 11.945 8.566 6.168) 15.941 4.390 ( 4.342 -2.226 -1.235) 5.034 4.527 ( -5.828 0.275 -5.999) 8.369 4.852 ( -0.432 0.941 -0.311) 1.081 5.455 ( -2.989 0.662 0.929) 3.199 5.589 ( 6.486 -9.000 0.874) 11.128 8.830 ( -1.016 -4.448 0.171) 4.566 9.874 ( 0.739 4.424 0.698) 4.540 10.122 ( -1.588 -7.476 1.284) 7.750 12.306 ( -0.066 4.707 -0.253) 4.714 13.772 ( 0.261 3.846 0.097) 3.856 13.977 ( -0.470 -6.951 -1.457) 7.117 ======================= Grid point 791 (164/165) ======================= q-point: (-0.60 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.145 ( -9.423 5.101 0.609) 10.732 3.506 ( 5.853 -4.180 1.732) 7.398 3.893 ( -16.499 16.557 2.723) 23.532 4.245 ( -10.778 -10.359 -4.430) 15.591 4.293 ( 0.569 5.288 5.015) 7.311 4.550 ( 3.516 2.590 -6.164) 7.555 4.852 ( -0.568 0.797 -0.279) 1.018 5.460 ( 1.222 2.990 0.401) 3.255 5.589 ( 4.743 -10.447 0.956) 11.513 8.830 ( 4.326 -1.325 0.194) 4.529 9.877 ( -3.946 1.419 0.478) 4.221 10.123 ( 7.382 -2.421 1.254) 7.870 12.305 ( -4.097 2.440 -0.208) 4.774 13.785 ( -2.430 1.047 -1.186) 2.900 13.962 ( 4.920 -2.243 0.022) 5.407 ======================= Grid point 805 (165/165) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.343 ( -4.173 -8.346 1.139) 9.400 3.343 ( 4.173 8.346 1.139) 9.400 4.236 ( -3.284 -6.568 -2.550) 7.774 4.236 ( 3.284 6.568 -2.550) 7.774 4.251 ( -0.000 0.000 14.700) 14.700 4.543 ( 0.000 -0.000 -11.854) 11.854 4.862 ( -0.000 -0.000 -0.640) 0.640 5.472 ( -0.913 -1.825 0.705) 2.159 5.472 ( 0.913 1.825 0.705) 2.159 8.785 ( -0.000 -0.000 0.103) 0.103 9.983 ( -2.946 -5.892 1.221) 6.700 9.983 ( 2.946 5.892 1.221) 6.700 12.353 ( -0.000 -0.000 -0.322) 0.322 13.859 ( -2.258 -4.515 -0.723) 5.100 13.859 ( 2.258 4.515 -0.723) 5.100 =================== 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 3/23625 10.0 1221.094 1221.094 846.466 -0.000 -0.000 0.000 3/23625 20.0 564.827 564.827 615.920 -0.000 -0.000 0.000 3/23625 30.0 279.911 279.911 268.306 -0.000 -0.000 0.000 3/23625 40.0 165.810 165.810 146.816 -0.000 -0.000 0.000 3/23625 50.0 117.345 117.345 98.591 -0.000 -0.000 0.000 3/23625 60.0 92.217 92.217 74.763 -0.000 -0.000 0.000 3/23625 70.0 76.644 76.644 60.663 -0.000 -0.000 0.000 3/23625 80.0 65.708 65.708 51.171 -0.000 -0.000 0.000 3/23625 90.0 57.413 57.413 44.221 -0.000 -0.000 0.000 3/23625 100.0 50.838 50.838 38.865 -0.000 -0.000 0.000 3/23625 110.0 45.490 45.490 34.601 -0.000 -0.000 0.000 3/23625 120.0 41.067 41.067 31.134 -0.000 -0.000 0.000 3/23625 130.0 37.365 37.365 28.267 -0.000 -0.000 0.000 3/23625 140.0 34.234 34.234 25.865 -0.000 -0.000 0.000 3/23625 150.0 31.561 31.561 23.829 -0.000 -0.000 0.000 3/23625 160.0 29.261 29.261 22.085 -0.000 -0.000 0.000 3/23625 170.0 27.264 27.264 20.578 -0.000 -0.000 0.000 3/23625 180.0 25.519 25.519 19.263 -0.000 -0.000 0.000 3/23625 190.0 23.983 23.983 18.108 -0.000 -0.000 0.000 3/23625 200.0 22.621 22.621 17.085 -0.000 -0.000 0.000 3/23625 210.0 21.406 21.406 16.174 -0.000 -0.000 0.000 3/23625 220.0 20.317 20.317 15.357 -0.000 -0.000 0.000 3/23625 230.0 19.335 19.335 14.620 -0.000 -0.000 0.000 3/23625 240.0 18.446 18.446 13.953 -0.000 -0.000 0.000 3/23625 250.0 17.637 17.637 13.346 -0.000 -0.000 0.000 3/23625 260.0 16.897 16.897 12.791 -0.000 -0.000 0.000 3/23625 270.0 16.219 16.219 12.281 -0.000 -0.000 0.000 3/23625 280.0 15.594 15.594 11.812 -0.000 -0.000 0.000 3/23625 290.0 15.017 15.017 11.379 -0.000 -0.000 0.000 3/23625 300.0 14.483 14.483 10.977 -0.000 -0.000 0.000 3/23625 310.0 13.986 13.986 10.603 -0.000 -0.000 0.000 3/23625 320.0 13.523 13.523 10.255 -0.000 -0.000 0.000 3/23625 330.0 13.091 13.091 9.930 -0.000 -0.000 0.000 3/23625 340.0 12.687 12.687 9.625 -0.000 -0.000 0.000 3/23625 350.0 12.307 12.307 9.339 -0.000 -0.000 0.000 3/23625 360.0 11.950 11.950 9.070 -0.000 -0.000 0.000 3/23625 370.0 11.614 11.614 8.817 -0.000 -0.000 0.000 3/23625 380.0 11.297 11.297 8.578 -0.000 -0.000 0.000 3/23625 390.0 10.997 10.997 8.351 -0.000 -0.000 0.000 3/23625 400.0 10.713 10.713 8.137 -0.000 -0.000 0.000 3/23625 410.0 10.444 10.444 7.934 -0.000 -0.000 0.000 3/23625 420.0 10.188 10.188 7.740 -0.000 -0.000 0.000 3/23625 430.0 9.945 9.945 7.557 -0.000 -0.000 0.000 3/23625 440.0 9.713 9.713 7.382 -0.000 -0.000 0.000 3/23625 450.0 9.492 9.492 7.215 -0.000 -0.000 0.000 3/23625 460.0 9.282 9.282 7.056 -0.000 -0.000 0.000 3/23625 470.0 9.080 9.080 6.903 -0.000 -0.000 0.000 3/23625 480.0 8.888 8.888 6.758 -0.000 -0.000 0.000 3/23625 490.0 8.704 8.704 6.618 -0.000 -0.000 0.000 3/23625 500.0 8.527 8.527 6.484 -0.000 -0.000 0.000 3/23625 510.0 8.357 8.357 6.356 -0.000 -0.000 0.000 3/23625 520.0 8.194 8.194 6.232 -0.000 -0.000 0.000 3/23625 530.0 8.038 8.038 6.114 -0.000 -0.000 0.000 3/23625 540.0 7.888 7.888 6.000 -0.000 -0.000 0.000 3/23625 550.0 7.743 7.743 5.890 -0.000 -0.000 0.000 3/23625 560.0 7.603 7.603 5.784 -0.000 -0.000 0.000 3/23625 570.0 7.469 7.469 5.683 -0.000 -0.000 0.000 3/23625 580.0 7.339 7.339 5.584 -0.000 -0.000 0.000 3/23625 590.0 7.214 7.214 5.489 -0.000 -0.000 0.000 3/23625 600.0 7.093 7.093 5.398 -0.000 -0.000 0.000 3/23625 610.0 6.976 6.976 5.309 -0.000 -0.000 0.000 3/23625 620.0 6.863 6.863 5.223 -0.000 -0.000 0.000 3/23625 630.0 6.754 6.754 5.140 -0.000 -0.000 0.000 3/23625 640.0 6.648 6.648 5.060 -0.000 -0.000 0.000 3/23625 650.0 6.545 6.545 4.982 -0.000 -0.000 0.000 3/23625 660.0 6.446 6.446 4.907 -0.000 -0.000 0.000 3/23625 670.0 6.349 6.349 4.833 -0.000 -0.000 0.000 3/23625 680.0 6.256 6.256 4.762 -0.000 -0.000 0.000 3/23625 690.0 6.165 6.165 4.693 -0.000 -0.000 0.000 3/23625 700.0 6.077 6.077 4.627 -0.000 -0.000 0.000 3/23625 710.0 5.991 5.991 4.562 -0.000 -0.000 0.000 3/23625 720.0 5.908 5.908 4.498 -0.000 -0.000 0.000 3/23625 730.0 5.827 5.827 4.437 -0.000 -0.000 0.000 3/23625 740.0 5.749 5.749 4.377 -0.000 -0.000 0.000 3/23625 750.0 5.672 5.672 4.319 -0.000 -0.000 0.000 3/23625 760.0 5.598 5.598 4.262 -0.000 -0.000 0.000 3/23625 770.0 5.525 5.525 4.207 -0.000 -0.000 0.000 3/23625 780.0 5.454 5.454 4.154 -0.000 -0.000 0.000 3/23625 790.0 5.385 5.385 4.101 -0.000 -0.000 0.000 3/23625 800.0 5.318 5.318 4.050 -0.000 -0.000 0.000 3/23625 810.0 5.253 5.253 4.000 -0.000 -0.000 0.000 3/23625 820.0 5.189 5.189 3.952 -0.000 -0.000 0.000 3/23625 830.0 5.127 5.127 3.905 -0.000 -0.000 0.000 3/23625 840.0 5.066 5.066 3.858 -0.000 -0.000 0.000 3/23625 850.0 5.007 5.007 3.813 -0.000 -0.000 0.000 3/23625 860.0 4.949 4.949 3.769 -0.000 -0.000 0.000 3/23625 870.0 4.892 4.892 3.726 -0.000 -0.000 0.000 3/23625 880.0 4.837 4.837 3.684 -0.000 -0.000 0.000 3/23625 890.0 4.782 4.782 3.643 -0.000 -0.000 0.000 3/23625 900.0 4.730 4.730 3.603 -0.000 -0.000 0.000 3/23625 910.0 4.678 4.678 3.563 -0.000 -0.000 0.000 3/23625 920.0 4.627 4.627 3.525 -0.000 -0.000 0.000 3/23625 930.0 4.578 4.578 3.487 -0.000 -0.000 0.000 3/23625 940.0 4.529 4.529 3.450 -0.000 -0.000 0.000 3/23625 950.0 4.482 4.482 3.414 -0.000 -0.000 0.000 3/23625 960.0 4.435 4.435 3.379 -0.000 -0.000 0.000 3/23625 970.0 4.390 4.390 3.344 -0.000 -0.000 0.000 3/23625 980.0 4.345 4.345 3.310 -0.000 -0.000 0.000 3/23625 990.0 4.302 4.302 3.277 -0.000 -0.000 0.000 3/23625 1000.0 4.259 4.259 3.245 -0.000 -0.000 0.000 3/23625 Thermal conductivity related properties were written into "kappa-m15157.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:22:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|