----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:50:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.046764943817349 0.000000000000000 0.000000000000000 b -2.023382471908675 3.504601244490131 0.000000000000000 c 0.000000000000000 0.000000000000000 7.014584470000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.27405271095897 30.974 2 P 0.33333333333333 0.66666666666667 0.72594728904103 30.974 *3 Zn 0.66666666666667 0.33333333333333 0.62975807117794 65.380 4 Zn 0.33333333333333 0.66666666666667 0.37024192882206 65.380 *5 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.046764943817349 0.000000000000000 0.000000000000000 b -2.023382471908675 3.504601244490131 0.000000000000000 c 0.000000000000000 0.000000000000000 7.014584470000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.27405271095897 30.974 > 1 2 P 0.33333333333333 0.66666666666667 0.72594728904103 30.974 > 2 *3 Zn 0.66666666666667 0.33333333333333 0.62975807117794 65.380 > 3 4 Zn 0.33333333333333 0.66666666666667 0.37024192882206 65.380 > 4 *5 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.140294831452048 0.000000000000000 0.000000000000000 b -6.070147415726025 10.513803733470393 0.000000000000000 c 0.000000000000000 0.000000000000000 14.029168940000000 Atomic positions (fractional): *1 P 0.22222222222222 0.11111111111111 0.13702635547948 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.13702635547948 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.13702635547948 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.13702635547948 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.13702635547948 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.13702635547948 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.13702635547948 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.13702635547948 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.13702635547948 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.63702635547948 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.63702635547948 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.63702635547948 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.63702635547948 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.63702635547948 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.63702635547948 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.63702635547948 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.63702635547948 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.63702635547948 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.36297364452052 30.974 > 2 20 P 0.44444444444444 0.22222222222222 0.36297364452052 30.974 > 2 21 P 0.77777777777778 0.22222222222222 0.36297364452052 30.974 > 2 22 P 0.11111111111111 0.55555555555556 0.36297364452052 30.974 > 2 23 P 0.44444444444444 0.55555555555556 0.36297364452052 30.974 > 2 24 P 0.77777777777778 0.55555555555556 0.36297364452052 30.974 > 2 25 P 0.11111111111111 0.88888888888889 0.36297364452052 30.974 > 2 26 P 0.44444444444444 0.88888888888889 0.36297364452052 30.974 > 2 27 P 0.77777777777778 0.88888888888889 0.36297364452052 30.974 > 2 28 P 0.11111111111111 0.22222222222222 0.86297364452052 30.974 > 2 29 P 0.44444444444444 0.22222222222222 0.86297364452052 30.974 > 2 30 P 0.77777777777778 0.22222222222222 0.86297364452052 30.974 > 2 31 P 0.11111111111111 0.55555555555556 0.86297364452052 30.974 > 2 32 P 0.44444444444444 0.55555555555556 0.86297364452052 30.974 > 2 33 P 0.77777777777778 0.55555555555556 0.86297364452052 30.974 > 2 34 P 0.11111111111111 0.88888888888889 0.86297364452052 30.974 > 2 35 P 0.44444444444444 0.88888888888889 0.86297364452052 30.974 > 2 36 P 0.77777777777778 0.88888888888889 0.86297364452052 30.974 > 2 *37 Zn 0.22222222222222 0.11111111111111 0.31487903558897 65.380 > 3 38 Zn 0.55555555555556 0.11111111111111 0.31487903558897 65.380 > 3 39 Zn 0.88888888888889 0.11111111111111 0.31487903558897 65.380 > 3 40 Zn 0.22222222222222 0.44444444444444 0.31487903558897 65.380 > 3 41 Zn 0.55555555555556 0.44444444444444 0.31487903558897 65.380 > 3 42 Zn 0.88888888888889 0.44444444444444 0.31487903558897 65.380 > 3 43 Zn 0.22222222222222 0.77777777777778 0.31487903558897 65.380 > 3 44 Zn 0.55555555555556 0.77777777777778 0.31487903558897 65.380 > 3 45 Zn 0.88888888888889 0.77777777777778 0.31487903558897 65.380 > 3 46 Zn 0.22222222222222 0.11111111111111 0.81487903558897 65.380 > 3 47 Zn 0.55555555555556 0.11111111111111 0.81487903558897 65.380 > 3 48 Zn 0.88888888888889 0.11111111111111 0.81487903558897 65.380 > 3 49 Zn 0.22222222222222 0.44444444444444 0.81487903558897 65.380 > 3 50 Zn 0.55555555555556 0.44444444444444 0.81487903558897 65.380 > 3 51 Zn 0.88888888888889 0.44444444444444 0.81487903558897 65.380 > 3 52 Zn 0.22222222222222 0.77777777777778 0.81487903558897 65.380 > 3 53 Zn 0.55555555555556 0.77777777777778 0.81487903558897 65.380 > 3 54 Zn 0.88888888888889 0.77777777777778 0.81487903558897 65.380 > 3 55 Zn 0.11111111111111 0.22222222222222 0.18512096441103 65.380 > 4 56 Zn 0.44444444444444 0.22222222222222 0.18512096441103 65.380 > 4 57 Zn 0.77777777777778 0.22222222222222 0.18512096441103 65.380 > 4 58 Zn 0.11111111111111 0.55555555555556 0.18512096441103 65.380 > 4 59 Zn 0.44444444444444 0.55555555555556 0.18512096441103 65.380 > 4 60 Zn 0.77777777777778 0.55555555555556 0.18512096441103 65.380 > 4 61 Zn 0.11111111111111 0.88888888888889 0.18512096441103 65.380 > 4 62 Zn 0.44444444444444 0.88888888888889 0.18512096441103 65.380 > 4 63 Zn 0.77777777777778 0.88888888888889 0.18512096441103 65.380 > 4 64 Zn 0.11111111111111 0.22222222222222 0.68512096441103 65.380 > 4 65 Zn 0.44444444444444 0.22222222222222 0.68512096441103 65.380 > 4 66 Zn 0.77777777777778 0.22222222222222 0.68512096441103 65.380 > 4 67 Zn 0.11111111111111 0.55555555555556 0.68512096441103 65.380 > 4 68 Zn 0.44444444444444 0.55555555555556 0.68512096441103 65.380 > 4 69 Zn 0.77777777777778 0.55555555555556 0.68512096441103 65.380 > 4 70 Zn 0.11111111111111 0.88888888888889 0.68512096441103 65.380 > 4 71 Zn 0.44444444444444 0.88888888888889 0.68512096441103 65.380 > 4 72 Zn 0.77777777777778 0.88888888888889 0.68512096441103 65.380 > 4 *73 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 5 74 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 5 75 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 5 76 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 5 77 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 5 78 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 5 79 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 5 80 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 5 81 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 5 82 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 5 83 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 5 84 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 5 85 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 5 86 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 5 87 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 5 88 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 5 89 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 5 90 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.0263563 0.0000000 0.0000000 -0.0000000 14.0263563 0.0000000 0.0000000 0.0000000 11.5344588 -------------------------- Born effective charges -------------------------- 1 P -3.2505624 -0.0000000 0.0000000 0.0000000 -3.2505624 0.0000000 0.0000000 0.0000000 -3.3743725 2 P -3.2505624 -0.0000000 0.0000000 0.0000000 -3.2505624 0.0000000 0.0000000 0.0000000 -3.3743725 3 Zn 2.0333287 0.0000000 0.0000000 -0.0000000 2.0333287 0.0000000 0.0000000 0.0000000 1.5002252 4 Zn 2.0333287 0.0000000 0.0000000 -0.0000000 2.0333287 0.0000000 0.0000000 0.0000000 1.5002252 5 Sr 2.4344675 0.0000000 0.0000000 0.0000000 2.4344675 0.0000000 0.0000000 0.0000000 3.7482946 ---------------------------------------------------------------------------- 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: 0.115 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.122 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:50:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:50:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.046764943817349 0.000000000000000 0.000000000000000 b -2.023382471908675 3.504601244490131 0.000000000000000 c 0.000000000000000 0.000000000000000 7.014584470000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.27405271095897 30.974 2 P 0.33333333333333 0.66666666666667 0.72594728904103 30.974 3 Zn 0.66666666666667 0.33333333333333 0.62975807117794 65.380 4 Zn 0.33333333333333 0.66666666666667 0.37024192882206 65.380 5 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.140294831452048 0.000000000000000 0.000000000000000 b -6.070147415726025 10.513803733470393 0.000000000000000 c 0.000000000000000 0.000000000000000 14.029168940000000 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.13702635547948 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.13702635547948 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.13702635547948 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.13702635547948 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.13702635547948 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.13702635547948 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.13702635547948 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.13702635547948 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.13702635547948 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.63702635547948 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.63702635547948 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.63702635547948 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.63702635547948 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.63702635547948 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.63702635547948 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.63702635547948 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.63702635547948 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.63702635547948 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.36297364452052 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.36297364452052 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.36297364452052 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.36297364452052 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.36297364452052 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.36297364452052 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.36297364452052 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.36297364452052 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.36297364452052 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.86297364452052 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.86297364452052 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.86297364452052 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.86297364452052 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.86297364452052 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.86297364452052 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.86297364452052 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.86297364452052 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.86297364452052 30.974 > 19 37 Zn 0.22222222222222 0.11111111111111 0.31487903558897 65.380 > 37 38 Zn 0.55555555555556 0.11111111111111 0.31487903558897 65.380 > 37 39 Zn 0.88888888888889 0.11111111111111 0.31487903558897 65.380 > 37 40 Zn 0.22222222222222 0.44444444444444 0.31487903558897 65.380 > 37 41 Zn 0.55555555555556 0.44444444444444 0.31487903558897 65.380 > 37 42 Zn 0.88888888888889 0.44444444444444 0.31487903558897 65.380 > 37 43 Zn 0.22222222222222 0.77777777777778 0.31487903558897 65.380 > 37 44 Zn 0.55555555555556 0.77777777777778 0.31487903558897 65.380 > 37 45 Zn 0.88888888888889 0.77777777777778 0.31487903558897 65.380 > 37 46 Zn 0.22222222222222 0.11111111111111 0.81487903558897 65.380 > 37 47 Zn 0.55555555555556 0.11111111111111 0.81487903558897 65.380 > 37 48 Zn 0.88888888888889 0.11111111111111 0.81487903558897 65.380 > 37 49 Zn 0.22222222222222 0.44444444444444 0.81487903558897 65.380 > 37 50 Zn 0.55555555555556 0.44444444444444 0.81487903558897 65.380 > 37 51 Zn 0.88888888888889 0.44444444444444 0.81487903558897 65.380 > 37 52 Zn 0.22222222222222 0.77777777777778 0.81487903558897 65.380 > 37 53 Zn 0.55555555555556 0.77777777777778 0.81487903558897 65.380 > 37 54 Zn 0.88888888888889 0.77777777777778 0.81487903558897 65.380 > 37 55 Zn 0.11111111111111 0.22222222222222 0.18512096441103 65.380 > 55 56 Zn 0.44444444444444 0.22222222222222 0.18512096441103 65.380 > 55 57 Zn 0.77777777777778 0.22222222222222 0.18512096441103 65.380 > 55 58 Zn 0.11111111111111 0.55555555555556 0.18512096441103 65.380 > 55 59 Zn 0.44444444444444 0.55555555555556 0.18512096441103 65.380 > 55 60 Zn 0.77777777777778 0.55555555555556 0.18512096441103 65.380 > 55 61 Zn 0.11111111111111 0.88888888888889 0.18512096441103 65.380 > 55 62 Zn 0.44444444444444 0.88888888888889 0.18512096441103 65.380 > 55 63 Zn 0.77777777777778 0.88888888888889 0.18512096441103 65.380 > 55 64 Zn 0.11111111111111 0.22222222222222 0.68512096441103 65.380 > 55 65 Zn 0.44444444444444 0.22222222222222 0.68512096441103 65.380 > 55 66 Zn 0.77777777777778 0.22222222222222 0.68512096441103 65.380 > 55 67 Zn 0.11111111111111 0.55555555555556 0.68512096441103 65.380 > 55 68 Zn 0.44444444444444 0.55555555555556 0.68512096441103 65.380 > 55 69 Zn 0.77777777777778 0.55555555555556 0.68512096441103 65.380 > 55 70 Zn 0.11111111111111 0.88888888888889 0.68512096441103 65.380 > 55 71 Zn 0.44444444444444 0.88888888888889 0.68512096441103 65.380 > 55 72 Zn 0.77777777777778 0.88888888888889 0.68512096441103 65.380 > 55 73 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 73 74 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 73 75 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 73 76 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 73 77 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 73 78 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 73 79 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 73 80 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 73 81 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 73 82 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 73 83 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 73 84 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 73 85 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 73 86 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 73 87 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 73 88 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 73 89 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 73 90 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.0263563 0.0000000 0.0000000 -0.0000000 14.0263563 0.0000000 0.0000000 0.0000000 11.5344588 -------------------------- Born effective charges -------------------------- 1 P -3.2505624 -0.0000000 0.0000000 0.0000000 -3.2505624 0.0000000 0.0000000 0.0000000 -3.3743725 2 P -3.2505624 -0.0000000 0.0000000 0.0000000 -3.2505624 0.0000000 0.0000000 0.0000000 -3.3743725 3 Zn 2.0333287 0.0000000 0.0000000 -0.0000000 2.0333287 0.0000000 0.0000000 0.0000000 1.5002252 4 Zn 2.0333287 0.0000000 0.0000000 -0.0000000 2.0333287 0.0000000 0.0000000 0.0000000 1.5002252 5 Sr 2.4344675 0.0000000 0.0000000 0.0000000 2.4344675 0.0000000 0.0000000 0.0000000 3.7482946 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:50:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:50:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.046764943817349 0.000000000000000 0.000000000000000 b -2.023382471908675 3.504601244490131 0.000000000000000 c 0.000000000000000 0.000000000000000 7.014584470000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.27405271095897 30.974 2 P 0.33333333333333 0.66666666666667 0.72594728904103 30.974 3 Zn 0.66666666666667 0.33333333333333 0.62975807117794 65.380 4 Zn 0.33333333333333 0.66666666666667 0.37024192882206 65.380 5 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.140294831452048 0.000000000000000 0.000000000000000 b -6.070147415726025 10.513803733470393 0.000000000000000 c 0.000000000000000 0.000000000000000 14.029168940000000 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.13702635547948 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.13702635547948 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.13702635547948 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.13702635547948 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.13702635547948 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.13702635547948 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.13702635547948 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.13702635547948 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.13702635547948 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.63702635547948 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.63702635547948 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.63702635547948 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.63702635547948 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.63702635547948 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.63702635547948 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.63702635547948 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.63702635547948 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.63702635547948 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.36297364452052 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.36297364452052 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.36297364452052 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.36297364452052 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.36297364452052 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.36297364452052 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.36297364452052 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.36297364452052 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.36297364452052 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.86297364452052 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.86297364452052 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.86297364452052 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.86297364452052 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.86297364452052 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.86297364452052 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.86297364452052 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.86297364452052 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.86297364452052 30.974 > 19 37 Zn 0.22222222222222 0.11111111111111 0.31487903558897 65.380 > 37 38 Zn 0.55555555555556 0.11111111111111 0.31487903558897 65.380 > 37 39 Zn 0.88888888888889 0.11111111111111 0.31487903558897 65.380 > 37 40 Zn 0.22222222222222 0.44444444444444 0.31487903558897 65.380 > 37 41 Zn 0.55555555555556 0.44444444444444 0.31487903558897 65.380 > 37 42 Zn 0.88888888888889 0.44444444444444 0.31487903558897 65.380 > 37 43 Zn 0.22222222222222 0.77777777777778 0.31487903558897 65.380 > 37 44 Zn 0.55555555555556 0.77777777777778 0.31487903558897 65.380 > 37 45 Zn 0.88888888888889 0.77777777777778 0.31487903558897 65.380 > 37 46 Zn 0.22222222222222 0.11111111111111 0.81487903558897 65.380 > 37 47 Zn 0.55555555555556 0.11111111111111 0.81487903558897 65.380 > 37 48 Zn 0.88888888888889 0.11111111111111 0.81487903558897 65.380 > 37 49 Zn 0.22222222222222 0.44444444444444 0.81487903558897 65.380 > 37 50 Zn 0.55555555555556 0.44444444444444 0.81487903558897 65.380 > 37 51 Zn 0.88888888888889 0.44444444444444 0.81487903558897 65.380 > 37 52 Zn 0.22222222222222 0.77777777777778 0.81487903558897 65.380 > 37 53 Zn 0.55555555555556 0.77777777777778 0.81487903558897 65.380 > 37 54 Zn 0.88888888888889 0.77777777777778 0.81487903558897 65.380 > 37 55 Zn 0.11111111111111 0.22222222222222 0.18512096441103 65.380 > 55 56 Zn 0.44444444444444 0.22222222222222 0.18512096441103 65.380 > 55 57 Zn 0.77777777777778 0.22222222222222 0.18512096441103 65.380 > 55 58 Zn 0.11111111111111 0.55555555555556 0.18512096441103 65.380 > 55 59 Zn 0.44444444444444 0.55555555555556 0.18512096441103 65.380 > 55 60 Zn 0.77777777777778 0.55555555555556 0.18512096441103 65.380 > 55 61 Zn 0.11111111111111 0.88888888888889 0.18512096441103 65.380 > 55 62 Zn 0.44444444444444 0.88888888888889 0.18512096441103 65.380 > 55 63 Zn 0.77777777777778 0.88888888888889 0.18512096441103 65.380 > 55 64 Zn 0.11111111111111 0.22222222222222 0.68512096441103 65.380 > 55 65 Zn 0.44444444444444 0.22222222222222 0.68512096441103 65.380 > 55 66 Zn 0.77777777777778 0.22222222222222 0.68512096441103 65.380 > 55 67 Zn 0.11111111111111 0.55555555555556 0.68512096441103 65.380 > 55 68 Zn 0.44444444444444 0.55555555555556 0.68512096441103 65.380 > 55 69 Zn 0.77777777777778 0.55555555555556 0.68512096441103 65.380 > 55 70 Zn 0.11111111111111 0.88888888888889 0.68512096441103 65.380 > 55 71 Zn 0.44444444444444 0.88888888888889 0.68512096441103 65.380 > 55 72 Zn 0.77777777777778 0.88888888888889 0.68512096441103 65.380 > 55 73 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 73 74 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 73 75 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 73 76 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 73 77 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 73 78 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 73 79 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 73 80 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 73 81 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 73 82 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 73 83 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 73 84 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 73 85 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 73 86 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 73 87 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 73 88 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 73 89 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 73 90 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.0263563 0.0000000 0.0000000 -0.0000000 14.0263563 0.0000000 0.0000000 0.0000000 11.5344588 -------------------------- Born effective charges -------------------------- 1 P -3.2505624 -0.0000000 0.0000000 0.0000000 -3.2505624 0.0000000 0.0000000 0.0000000 -3.3743725 2 P -3.2505624 -0.0000000 0.0000000 0.0000000 -3.2505624 0.0000000 0.0000000 0.0000000 -3.3743725 3 Zn 2.0333287 0.0000000 0.0000000 -0.0000000 2.0333287 0.0000000 0.0000000 0.0000000 1.5002252 4 Zn 2.0333287 0.0000000 0.0000000 -0.0000000 2.0333287 0.0000000 0.0000000 0.0000000 1.5002252 5 Sr 2.4344675 0.0000000 0.0000000 0.0000000 2.4344675 0.0000000 0.0000000 0.0000000 3.7482946 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 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: 0.90, Number of G-points: 301, Lambda: 0.34 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/144) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.917 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/144) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 24.462 14.123 -5.741) 28.824 0.590 ( 24.741 14.284 -7.130) 29.444 1.098 ( 46.171 26.657 6.419) 53.699 2.501 ( 4.092 2.363 1.614) 4.993 2.621 ( 13.177 7.608 -1.384) 15.279 3.498 ( 0.031 0.018 0.093) 0.100 3.579 ( 2.464 1.423 0.660) 2.921 4.095 ( -0.732 -0.423 0.044) 0.847 5.070 ( -3.607 -2.083 0.486) 4.194 6.719 ( -0.287 -0.166 0.441) 0.552 7.954 ( 1.082 0.625 0.208) 1.266 8.245 ( 1.109 0.640 -0.219) 1.299 8.316 ( 6.876 3.970 -0.843) 7.985 8.891 ( -2.162 -1.248 0.102) 2.499 9.505 ( -0.623 -0.360 -0.209) 0.750 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 24.202 13.973 -6.479) 28.687 1.156 ( 23.090 13.331 -6.854) 27.529 2.160 ( 43.760 25.265 5.558) 50.834 2.638 ( 7.274 4.200 2.665) 8.812 2.990 ( 16.249 9.381 -2.230) 18.895 3.498 ( -0.121 -0.070 0.093) 0.167 3.652 ( 3.397 1.961 0.759) 3.995 4.068 ( -1.600 -0.924 0.276) 1.868 4.953 ( -5.943 -3.431 1.218) 6.970 6.732 ( 1.909 1.102 0.395) 2.240 7.994 ( 2.335 1.348 0.267) 2.710 8.280 ( 1.797 1.037 -0.190) 2.083 8.531 ( 10.727 6.193 -1.965) 12.541 8.819 ( -3.820 -2.205 0.998) 4.522 9.486 ( -0.836 -0.483 -0.266) 1.001 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 20.108 11.610 -6.664) 24.156 1.703 ( 22.787 13.156 -7.305) 27.307 2.830 ( 8.643 4.990 3.556) 10.594 3.139 ( 38.760 22.378 3.578) 44.899 3.308 ( 9.723 5.614 -2.676) 11.542 3.493 ( -0.268 -0.155 -0.339) 0.459 3.725 ( 2.585 1.492 0.493) 3.025 4.018 ( -2.653 -1.532 0.521) 3.108 4.821 ( -4.476 -2.584 2.773) 5.865 6.824 ( 6.030 3.481 0.002) 6.963 8.062 ( 3.393 1.959 0.104) 3.920 8.327 ( 2.140 1.236 0.167) 2.477 8.699 ( -4.205 -2.428 -3.533) 6.005 8.808 ( 10.037 5.795 2.627) 11.884 9.472 ( -0.258 -0.149 0.036) 0.300 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 15.961 9.215 -6.818) 19.651 2.210 ( 20.096 11.602 -8.147) 24.593 3.020 ( 6.809 3.931 5.651) 9.682 3.412 ( -0.003 -0.002 -3.047) 3.047 3.494 ( 0.767 0.443 -1.915) 2.110 3.766 ( 1.150 0.664 -0.071) 1.330 3.878 ( 5.654 3.265 -2.250) 6.906 4.033 ( 20.545 11.862 4.008) 24.060 4.773 ( 0.892 0.515 5.352) 5.450 7.014 ( 9.896 5.714 -0.429) 11.435 8.148 ( 3.790 2.188 -0.262) 4.384 8.379 ( 2.244 1.296 0.720) 2.690 8.564 ( -6.550 -3.782 0.021) 7.564 9.038 ( 8.443 4.875 -0.973) 9.798 9.481 ( 1.171 0.676 0.770) 1.556 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 11.351 6.553 -7.103) 14.907 2.637 ( 15.886 9.172 -8.739) 20.319 3.118 ( 1.287 0.743 8.131) 8.266 3.357 ( -3.504 -2.023 -0.540) 4.082 3.547 ( 3.705 2.139 -3.520) 5.540 3.774 ( -0.307 -0.177 -0.544) 0.649 3.788 ( -5.678 -3.278 -2.137) 6.896 4.522 ( 11.013 6.358 0.774) 12.740 4.915 ( 12.833 7.409 6.692) 16.259 7.272 ( 11.504 6.642 -0.835) 13.310 8.234 ( 3.336 1.926 -0.615) 3.901 8.396 ( -7.616 -4.397 0.929) 8.844 8.430 ( 1.925 1.111 1.109) 2.484 9.194 ( 4.883 2.819 -1.621) 5.867 9.524 ( 2.163 1.249 1.237) 2.787 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 6.567 3.792 -5.957) 9.643 2.944 ( 9.872 5.700 -7.982) 13.916 3.103 ( -1.757 -1.014 6.785) 7.082 3.282 ( -2.579 -1.489 2.774) 4.070 3.640 ( 3.411 1.969 -2.254) 4.538 3.655 ( -4.812 -2.778 -2.185) 5.970 3.767 ( -0.375 -0.217 -0.119) 0.449 4.623 ( 0.892 0.515 1.643) 1.939 5.244 ( 11.397 6.580 2.914) 13.478 7.530 ( 9.739 5.623 -1.036) 11.293 8.215 ( -7.343 -4.240 1.174) 8.560 8.299 ( 2.012 1.162 -0.579) 2.394 8.466 ( 1.088 0.628 0.898) 1.544 9.278 ( 2.399 1.385 -1.028) 2.955 9.567 ( 1.313 0.758 0.799) 1.713 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 -0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 -0.000) 0.000 5.383 ( 0.000 0.000 -0.000) 0.000 7.668 ( 0.000 0.000 -0.000) 0.000 8.106 ( 0.000 0.000 0.000) 0.000 8.323 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 -0.000) 0.000 9.307 ( 0.000 0.000 -0.000) 0.000 9.583 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/144) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 12.528 21.699 0.000) 25.056 1.117 ( 15.551 26.936 0.000) 31.103 1.869 ( 25.233 43.705 0.000) 50.466 2.617 ( 4.695 8.132 0.000) 9.391 2.867 ( 8.941 15.486 0.000) 17.882 3.500 ( 0.034 0.059 0.000) 0.068 3.629 ( 1.852 3.208 0.000) 3.704 4.078 ( -0.773 -1.339 0.000) 1.546 4.989 ( -3.263 -5.652 0.000) 6.526 6.723 ( 0.587 1.016 0.000) 1.174 7.990 ( 1.563 2.708 0.000) 3.127 8.259 ( 0.880 1.524 0.000) 1.760 8.470 ( 5.742 9.945 0.000) 11.484 8.842 ( -2.013 -3.486 0.000) 4.026 9.489 ( -0.629 -1.089 0.000) 1.258 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 19.213 15.604 -3.642) 25.018 1.649 ( 14.277 25.232 -3.946) 29.258 2.716 ( 20.120 19.820 2.358) 28.341 2.869 ( 16.562 25.130 2.309) 30.185 3.183 ( 10.883 8.704 -1.757) 14.046 3.500 ( -0.210 0.283 -0.055) 0.356 3.697 ( 2.372 2.278 0.300) 3.302 4.039 ( -1.710 -1.918 0.251) 2.582 4.859 ( -4.255 -5.353 1.131) 6.931 6.778 ( 3.357 3.620 0.084) 4.938 8.057 ( 1.753 4.501 0.151) 4.833 8.307 ( 2.146 2.024 -0.020) 2.950 8.695 ( 7.203 8.747 -4.085) 12.044 8.756 ( -2.401 -3.582 3.558) 5.591 9.466 ( -0.320 -1.339 -0.064) 1.378 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 18.956 12.119 -5.261) 23.106 2.126 ( 12.384 21.869 -5.771) 25.786 2.989 ( 5.392 10.485 3.966) 12.439 3.370 ( 4.942 0.926 -3.225) 5.973 3.498 ( -0.055 1.126 0.011) 1.127 3.645 ( 25.683 22.476 0.186) 34.129 3.755 ( 2.970 2.809 1.006) 4.210 3.983 ( -1.576 -1.146 0.722) 2.078 4.763 ( -1.104 -2.841 3.230) 4.441 6.920 ( 7.207 5.934 -0.196) 9.338 8.142 ( 1.903 5.560 -0.048) 5.876 8.368 ( 1.807 2.755 0.474) 3.329 8.627 ( -5.164 -4.309 -0.666) 6.759 8.939 ( 8.644 6.518 -0.172) 10.828 9.459 ( 1.005 -0.912 0.356) 1.403 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 14.482 10.070 -6.180) 18.690 2.528 ( 10.990 16.610 -6.994) 21.109 3.141 ( 0.697 7.265 6.853) 10.011 3.397 ( -1.378 -0.433 -2.179) 2.614 3.516 ( 1.892 1.668 -2.741) 3.725 3.766 ( 0.735 -0.605 -0.021) 0.952 3.844 ( -4.432 -3.574 -2.050) 6.052 4.358 ( 19.145 15.808 0.877) 24.843 4.786 ( 6.343 0.915 6.227) 8.936 7.143 ( 10.263 6.655 -0.566) 12.245 8.231 ( 1.536 5.679 -0.473) 5.902 8.408 ( -0.472 -0.903 1.389) 1.723 8.495 ( -4.820 -0.642 0.030) 4.863 9.123 ( 6.259 3.344 -1.315) 7.218 9.488 ( 2.629 0.214 1.008) 2.824 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( 7.990 8.357 -6.289) 13.162 2.846 ( 9.232 9.922 -6.963) 15.237 3.170 ( -2.933 4.475 6.503) 8.421 3.340 ( -4.292 0.799 1.437) 4.597 3.604 ( 3.799 3.554 -3.071) 6.041 3.711 ( -5.308 -4.026 -2.585) 7.146 3.764 ( 0.041 -0.981 0.239) 1.011 4.610 ( 2.328 2.768 0.945) 3.739 5.058 ( 15.954 5.704 4.555) 17.545 7.398 ( 10.995 5.545 -0.920) 12.348 8.260 ( -4.305 -5.245 0.511) 6.805 8.328 ( -1.150 3.879 0.200) 4.050 8.494 ( -0.926 4.629 0.723) 4.776 9.232 ( 3.863 0.872 -1.258) 4.155 9.543 ( 2.475 0.891 0.972) 2.804 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( 1.694 5.196 -3.312) 6.390 3.030 ( 3.397 2.783 -2.179) 4.903 3.173 ( -2.866 7.684 0.233) 8.204 3.278 ( -3.543 0.974 3.318) 4.950 3.600 ( -2.316 -2.478 -1.220) 3.605 3.685 ( 1.083 2.471 -1.189) 2.949 3.755 ( 0.201 -0.925 0.155) 0.959 4.635 ( -0.290 0.879 0.784) 1.212 5.308 ( 7.854 -0.429 1.353) 7.981 7.611 ( 7.020 2.121 -0.725) 7.369 8.107 ( -3.439 -5.688 0.785) 6.693 8.365 ( -1.492 4.910 -0.234) 5.137 8.518 ( -1.697 4.155 0.392) 4.505 9.283 ( 1.996 -0.854 -0.456) 2.218 9.581 ( 0.694 0.707 0.352) 1.051 ======================= Grid point 31 (15/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 11.425 19.788 0.000) 22.849 2.139 ( 12.872 22.296 0.000) 25.745 3.005 ( 7.455 12.912 0.000) 14.910 3.313 ( 2.168 3.754 0.000) 4.335 3.511 ( 0.456 0.790 0.000) 0.912 3.522 ( 18.039 31.244 0.000) 36.077 3.743 ( 1.690 2.926 0.000) 3.379 3.993 ( -1.263 -2.187 0.000) 2.526 4.758 ( -2.309 -4.000 0.000) 4.618 6.886 ( 4.073 7.054 0.000) 8.146 8.162 ( 3.201 5.544 0.000) 6.402 8.364 ( 1.889 3.272 0.000) 3.779 8.653 ( -3.131 -5.423 0.000) 6.262 8.891 ( 5.310 9.197 0.000) 10.620 9.442 ( -0.436 -0.756 0.000) 0.873 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 13.089 15.724 -2.549) 20.617 2.542 ( 9.162 18.206 -2.747) 20.565 3.231 ( 1.084 12.032 4.687) 12.958 3.364 ( 4.274 -0.230 -3.546) 5.558 3.521 ( -0.391 0.999 -0.573) 1.216 3.740 ( 1.050 -0.537 -0.102) 1.184 3.869 ( -2.299 -2.994 -0.815) 3.862 4.223 ( 17.172 22.491 0.635) 28.304 4.714 ( 1.119 -1.816 2.493) 3.281 7.061 ( 6.953 7.708 -0.197) 10.383 8.275 ( 1.950 7.186 -0.263) 7.451 8.405 ( -0.392 -1.273 0.816) 1.562 8.555 ( -2.510 -0.890 -0.268) 2.677 9.060 ( 5.169 5.144 -0.484) 7.309 9.448 ( 1.646 0.152 0.397) 1.700 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 10.361 12.435 -4.272) 16.740 2.830 ( 5.993 12.096 -3.660) 13.986 3.272 ( -2.556 4.808 3.573) 6.513 3.438 ( -3.055 4.674 1.951) 5.914 3.573 ( 4.664 4.598 -3.922) 7.634 3.739 ( -0.116 -2.432 -0.298) 2.453 3.759 ( -3.936 -4.221 -0.931) 5.846 4.606 ( 3.646 7.599 -1.516) 8.564 4.833 ( 14.220 4.269 5.492) 15.830 7.278 ( 9.019 6.486 -0.527) 11.122 8.282 ( -4.866 -6.568 0.248) 8.178 8.390 ( 0.581 6.750 0.532) 6.796 8.566 ( -0.617 5.159 0.062) 5.196 9.171 ( 3.758 1.339 -0.887) 4.087 9.502 ( 3.210 1.401 0.698) 3.571 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( 4.060 9.220 -4.155) 10.898 3.010 ( 4.020 6.429 -1.947) 7.828 3.289 ( -1.749 5.803 1.067) 6.154 3.397 ( -5.786 4.779 2.982) 8.075 3.621 ( -3.921 -4.544 -1.904) 6.297 3.695 ( 2.173 4.459 -2.980) 5.787 3.738 ( 0.352 -0.771 1.672) 1.874 4.657 ( -0.430 2.164 0.297) 2.227 5.121 ( 12.233 0.181 2.400) 12.468 7.495 ( 8.813 4.018 -0.749) 9.715 8.110 ( -4.872 -8.189 0.825) 9.565 8.459 ( -1.507 7.596 -0.062) 7.744 8.604 ( -1.625 5.684 0.247) 5.917 9.227 ( 2.744 -1.374 -0.557) 3.119 9.569 ( 2.056 1.788 0.426) 2.758 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( -3.057 5.295 0.000) 6.114 3.088 ( -1.637 2.836 0.000) 3.274 3.310 ( -1.616 2.798 0.000) 3.231 3.359 ( -4.909 8.503 -0.000) 9.818 3.555 ( 1.110 -1.922 -0.000) 2.219 3.727 ( 1.080 -1.871 0.000) 2.160 3.748 ( -2.288 3.963 -0.000) 4.576 4.662 ( -1.055 1.827 0.000) 2.110 5.232 ( 3.823 -6.622 0.000) 7.646 7.616 ( 0.846 -1.465 -0.000) 1.692 8.003 ( 2.437 -4.221 -0.000) 4.873 8.485 ( -3.789 6.563 0.000) 7.578 8.619 ( -3.061 5.302 -0.000) 6.123 9.244 ( 1.664 -2.883 0.000) 3.329 9.598 ( -0.528 0.914 -0.000) 1.056 ======================= Grid point 47 (20/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 8.940 15.485 0.000) 17.880 2.845 ( 6.518 11.290 0.000) 13.037 3.327 ( 0.353 0.611 0.000) 0.705 3.515 ( 6.564 11.370 0.000) 13.128 3.534 ( 0.218 0.378 0.000) 0.436 3.719 ( -0.742 -1.286 0.000) 1.484 3.775 ( -3.189 -5.524 0.000) 6.379 4.640 ( 9.867 17.090 0.000) 19.733 4.693 ( 0.087 0.151 0.000) 0.174 7.229 ( 4.984 8.633 0.000) 9.968 8.292 ( -4.617 -7.996 0.000) 9.233 8.424 ( 4.047 7.009 0.000) 8.094 8.600 ( 2.007 3.476 0.000) 4.014 9.143 ( 1.632 2.827 0.000) 3.265 9.477 ( 1.611 2.790 0.000) 3.222 ======================= Grid point 48 (21/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 6.757 11.763 -2.015) 13.715 3.017 ( 3.424 7.066 -0.383) 7.861 3.355 ( -0.065 3.612 0.343) 3.629 3.523 ( -2.959 2.769 1.901) 4.476 3.638 ( -3.931 -6.012 -0.949) 7.246 3.674 ( 1.652 -0.546 -1.842) 2.534 3.755 ( 2.529 7.448 0.521) 7.883 4.695 ( -0.814 2.739 -0.598) 2.919 4.928 ( 9.921 3.632 1.876) 10.731 7.408 ( 6.465 6.418 -0.298) 9.115 8.112 ( -5.351 -9.189 0.335) 10.639 8.550 ( 1.130 7.996 0.111) 8.076 8.665 ( 0.807 4.242 -0.044) 4.318 9.176 ( 1.222 -0.922 -0.241) 1.550 9.551 ( 2.655 3.282 0.191) 4.226 ======================= Grid point 49 (22/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( 0.364 7.725 -1.532) 7.884 3.135 ( 1.678 6.212 -0.030) 6.434 3.372 ( -2.041 2.684 0.653) 3.434 3.497 ( -3.219 3.734 1.865) 5.271 3.522 ( -1.349 -4.903 -1.818) 5.401 3.677 ( 1.673 -2.992 -0.461) 3.459 3.854 ( -1.817 8.391 0.017) 8.585 4.709 ( -1.293 3.192 -0.112) 3.446 5.068 ( 6.809 -4.997 0.788) 8.483 7.570 ( 4.802 3.612 -0.348) 6.019 7.941 ( -2.544 -8.073 0.374) 8.472 8.617 ( -2.520 7.515 0.057) 7.927 8.710 ( -0.988 4.446 -0.022) 4.554 9.178 ( 1.741 -3.260 -0.111) 3.698 9.614 ( 0.714 2.332 0.083) 2.440 ======================= Grid point 62 (23/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.961 ( 4.388 7.600 0.000) 8.776 3.153 ( 3.881 6.722 0.000) 7.762 3.411 ( 1.001 1.733 0.000) 2.001 3.505 ( -3.843 -6.656 0.000) 7.685 3.554 ( 0.217 0.376 0.000) 0.435 3.630 ( -1.185 -2.052 0.000) 2.369 3.925 ( 3.931 6.808 0.000) 7.861 4.752 ( 1.681 2.912 0.000) 3.362 4.958 ( -0.257 -0.446 0.000) 0.514 7.543 ( 3.906 6.766 0.000) 7.813 7.924 ( -5.146 -8.914 0.000) 10.293 8.694 ( 3.168 5.487 0.000) 6.335 8.734 ( 1.495 2.589 0.000) 2.989 9.141 ( -1.251 -2.166 0.000) 2.501 9.619 ( 1.678 2.907 0.000) 3.357 ======================= Grid point 63 (24/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( -1.921 3.326 0.000) 3.841 3.258 ( -3.037 5.259 0.000) 6.073 3.394 ( 1.054 -1.826 -0.000) 2.108 3.438 ( 0.972 -1.684 -0.000) 1.945 3.550 ( -1.175 2.035 -0.000) 2.350 3.611 ( 1.776 -3.076 0.000) 3.551 3.998 ( -2.492 4.315 0.000) 4.983 4.792 ( -2.785 4.824 0.000) 5.570 4.942 ( 3.714 -6.433 -0.000) 7.428 7.648 ( -2.215 3.837 -0.000) 4.430 7.795 ( 3.306 -5.727 0.000) 6.613 8.745 ( -2.471 4.280 0.000) 4.942 8.772 ( -0.750 1.299 -0.000) 1.500 9.112 ( 1.402 -2.427 0.000) 2.803 9.651 ( -0.623 1.079 -0.000) 1.246 ======================= Grid point 211 (25/144) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -0.000 0.000 24.283) 24.283 0.514 ( 0.000 0.000 24.283) 24.283 1.072 ( -0.000 -0.000 51.732) 51.732 2.413 ( 0.000 -0.000 -3.767) 3.767 2.413 ( 0.000 -0.000 -3.767) 3.767 3.506 ( 0.000 -0.000 0.741) 0.741 3.506 ( 0.000 0.000 0.741) 0.741 4.100 ( -0.000 0.000 -0.455) 0.455 5.331 ( 0.000 0.000 -14.448) 14.448 7.955 ( 0.000 -0.000 1.252) 1.252 7.955 ( 0.000 0.000 1.252) 1.252 8.232 ( 0.000 -0.000 0.005) 0.005 8.232 ( 0.000 0.000 0.005) 0.005 8.795 ( 0.000 0.000 -2.914) 2.914 9.027 ( 0.000 0.000 6.979) 6.979 ======================= Grid point 212 (26/144) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 16.707 9.646 13.341) 23.455 0.856 ( 14.069 8.123 24.259) 29.196 1.505 ( 33.868 19.554 30.081) 49.338 2.494 ( 5.256 3.034 -2.352) 6.508 2.548 ( 11.851 6.842 -5.307) 14.678 3.508 ( 0.095 0.055 0.809) 0.816 3.583 ( 4.999 2.886 0.336) 5.782 4.049 ( -2.311 -1.334 -1.691) 3.160 5.155 ( -9.786 -5.650 -5.012) 12.362 7.213 ( -22.300 -12.875 31.600) 40.762 7.971 ( 1.167 0.674 1.370) 1.922 8.242 ( 1.041 0.601 -0.126) 1.209 8.273 ( 5.415 3.126 -3.220) 7.033 8.922 ( -0.938 -0.542 2.302) 2.544 9.316 ( 9.277 5.356 -11.180) 15.483 ======================= Grid point 213 (27/144) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 20.865 12.046 4.813) 24.569 1.216 ( 16.999 9.814 13.728) 23.953 2.395 ( 38.842 22.425 15.055) 47.310 2.650 ( 7.841 4.527 -1.449) 9.169 2.883 ( 14.669 8.469 -7.250) 18.425 3.509 ( -0.111 -0.064 0.911) 0.920 3.695 ( 4.332 2.501 3.075) 5.872 4.025 ( -0.133 -0.077 -3.020) 3.024 4.957 ( -7.024 -4.055 -3.687) 8.909 6.944 ( -4.430 -2.558 17.970) 18.684 8.010 ( 2.186 1.262 1.248) 2.816 8.279 ( 2.085 1.204 0.068) 2.409 8.440 ( 7.674 4.431 -6.046) 10.727 8.886 ( -1.344 -0.776 4.774) 5.020 9.417 ( 1.639 0.946 -5.674) 5.981 ======================= Grid point 214 (28/144) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 18.966 10.950 1.240) 21.935 1.639 ( 18.458 10.657 2.682) 21.482 2.854 ( 9.294 5.366 -1.158) 10.794 3.123 ( 10.635 6.140 -11.172) 16.602 3.304 ( 31.346 18.097 8.190) 37.110 3.500 ( -0.643 -0.371 1.058) 1.293 3.789 ( 3.639 2.101 4.971) 6.509 4.016 ( -0.855 -0.493 -0.416) 1.071 4.839 ( -2.404 -1.388 -1.786) 3.301 6.931 ( 2.870 1.657 9.815) 10.360 8.072 ( 2.992 1.727 0.794) 3.545 8.337 ( 2.793 1.612 0.759) 3.313 8.562 ( 1.222 0.706 -7.761) 7.889 8.906 ( 3.938 2.274 5.097) 6.831 9.444 ( 1.139 0.658 -2.578) 2.894 ======================= Grid point 215 (29/144) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 14.779 8.533 -1.198) 17.107 2.064 ( 17.319 9.999 -4.790) 20.564 3.077 ( 9.318 5.380 -0.258) 10.763 3.234 ( 1.482 0.856 -12.284) 12.403 3.479 ( -1.086 -0.627 0.686) 1.429 3.803 ( 3.515 2.029 2.017) 4.532 3.857 ( -0.647 -0.374 0.577) 0.944 4.155 ( 20.185 11.654 7.239) 24.406 4.857 ( 3.962 2.287 2.228) 5.088 7.063 ( 7.888 4.554 4.935) 10.360 8.147 ( 3.282 1.895 0.159) 3.793 8.407 ( 3.006 1.736 1.775) 3.898 8.509 ( -4.654 -2.687 -4.905) 7.276 9.040 ( 6.218 3.590 1.030) 7.253 9.482 ( 2.075 1.198 -0.745) 2.509 ======================= Grid point 216 (30/144) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 10.302 5.948 -3.613) 12.433 2.440 ( 14.382 8.304 -9.527) 19.146 3.248 ( 0.480 0.277 -8.324) 8.342 3.255 ( 4.187 2.417 4.516) 6.616 3.474 ( 1.854 1.070 -2.886) 3.594 3.755 ( -5.216 -3.011 -0.360) 6.034 3.817 ( -0.981 -0.566 3.111) 3.311 4.564 ( 10.089 5.825 2.963) 12.020 5.041 ( 11.654 6.728 4.863) 14.309 7.280 ( 10.095 5.828 1.678) 11.777 8.222 ( 2.968 1.714 -0.403) 3.451 8.372 ( -6.741 -3.892 -3.165) 8.403 8.472 ( 2.414 1.394 2.725) 3.898 9.170 ( 4.720 2.725 -0.541) 5.477 9.534 ( 2.043 1.180 -0.337) 2.383 ======================= Grid point 217 (31/144) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 7.014 4.049 -5.513) 9.797 2.733 ( 10.429 6.021 -11.734) 16.814 3.250 ( -3.211 -1.854 7.210) 8.107 3.271 ( 1.244 0.718 -2.946) 3.278 3.575 ( 5.055 2.918 -4.069) 7.115 3.643 ( -3.613 -2.086 0.896) 4.267 3.794 ( -0.720 -0.416 2.439) 2.577 4.664 ( 0.373 0.215 2.287) 2.327 5.309 ( 8.711 5.029 2.806) 10.443 7.513 ( 9.104 5.256 -0.478) 10.524 8.204 ( -7.126 -4.114 -2.147) 8.504 8.282 ( 1.984 1.146 -0.764) 2.415 8.514 ( 1.032 0.596 3.304) 3.512 9.262 ( 3.076 1.776 -0.316) 3.566 9.567 ( 0.677 0.391 -0.893) 1.187 ======================= Grid point 218 (32/144) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 4.503 2.600 -5.598) 7.640 2.930 ( 6.349 3.665 -11.425) 13.574 3.145 ( -5.332 -3.079 5.811) 8.466 3.270 ( -2.206 -1.273 0.922) 2.708 3.618 ( 1.833 1.058 2.219) 3.067 3.661 ( 1.959 1.131 -2.066) 3.063 3.788 ( 0.273 0.158 2.402) 2.422 4.639 ( -1.789 -1.033 1.013) 2.301 5.394 ( -1.953 -1.127 0.861) 2.413 7.659 ( 1.438 0.830 -0.821) 1.853 8.080 ( -1.572 -0.908 -2.291) 2.923 8.310 ( 0.369 0.213 -0.865) 0.964 8.519 ( -0.628 -0.363 3.341) 3.419 9.310 ( 0.863 0.498 0.426) 1.084 9.566 ( -0.688 -0.397 -1.618) 1.803 ======================= Grid point 220 (33/144) ======================= q-point: (-0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.697 ( -0.483 -0.279 -0.631) 0.842 3.006 ( -2.620 -1.513 -4.318) 5.272 3.017 ( -4.871 -2.812 -0.078) 5.625 3.189 ( -1.613 -0.931 -3.326) 3.812 3.664 ( -1.556 -0.898 0.126) 1.801 3.707 ( 4.691 2.709 2.166) 5.834 3.810 ( 1.732 1.000 3.930) 4.410 4.600 ( -1.481 -0.855 -0.516) 1.786 5.211 ( -13.353 -7.709 -0.075) 15.419 7.551 ( -8.852 -5.111 1.013) 10.271 8.160 ( 6.724 3.882 -3.877) 8.678 8.297 ( -1.547 -0.893 -0.607) 1.887 8.488 ( -1.869 -1.079 2.757) 3.501 9.302 ( -1.527 -0.882 1.407) 2.256 9.536 ( -1.884 -1.088 -2.313) 3.176 ======================= Grid point 221 (34/144) ======================= q-point: (-0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( -9.825 -5.673 7.889) 13.818 2.765 ( -15.190 -8.770 3.360) 17.859 2.941 ( -2.190 -1.265 -8.720) 9.079 3.252 ( 4.461 2.576 -9.583) 10.880 3.604 ( -3.115 -1.799 1.936) 4.085 3.792 ( 2.249 1.298 1.079) 2.812 3.876 ( 3.503 2.023 5.137) 6.538 4.533 ( -7.661 -4.423 1.367) 8.951 4.811 ( -16.920 -9.769 -2.396) 19.684 7.312 ( -10.664 -6.157 2.985) 12.671 8.240 ( -3.150 -1.818 -0.069) 3.638 8.336 ( 7.607 4.392 -4.718) 9.971 8.437 ( -2.338 -1.350 1.786) 3.237 9.233 ( -4.546 -2.625 2.278) 5.722 9.485 ( -2.097 -1.211 -2.583) 3.540 ======================= Grid point 222 (35/144) ======================= q-point: (-0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( -15.582 -8.997 9.937) 20.555 2.349 ( -19.638 -11.338 4.808) 23.180 2.865 ( -4.861 -2.806 -9.199) 10.776 3.329 ( 0.946 0.546 -9.662) 9.723 3.540 ( -2.013 -1.162 2.206) 3.204 3.816 ( -0.500 -0.289 3.182) 3.234 3.939 ( -1.797 -1.038 2.902) 3.568 4.021 ( -27.361 -15.797 3.738) 31.815 4.667 ( 0.591 0.341 -4.581) 4.632 7.079 ( -8.580 -4.954 5.650) 11.405 8.156 ( -3.819 -2.205 0.399) 4.427 8.382 ( -2.272 -1.312 0.973) 2.799 8.504 ( 6.447 3.722 -5.486) 9.248 9.082 ( -8.143 -4.701 3.130) 9.910 9.450 ( -0.788 -0.455 -2.283) 2.458 ======================= Grid point 223 (36/144) ======================= q-point: (-0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( -19.282 -11.133 11.038) 24.851 1.861 ( -21.480 -12.402 7.024) 25.779 2.716 ( -7.316 -4.224 -7.338) 11.190 3.170 ( -35.650 -20.582 5.846) 41.578 3.263 ( -10.240 -5.912 -4.963) 12.823 3.511 ( -0.563 -0.325 1.312) 1.464 3.760 ( -3.926 -2.267 2.707) 5.280 3.997 ( 1.441 0.832 -1.093) 1.991 4.745 ( 5.809 3.354 -4.792) 8.244 6.930 ( -3.695 -2.133 9.677) 10.576 8.069 ( -3.415 -1.972 0.692) 4.003 8.331 ( -2.046 -1.181 0.528) 2.421 8.614 ( 1.416 0.817 -7.788) 7.958 8.886 ( -6.617 -3.820 6.304) 9.906 9.441 ( -0.204 -0.118 -2.835) 2.845 ======================= Grid point 224 (37/144) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -21.600 -12.471 10.785) 27.174 1.374 ( -21.265 -12.277 13.250) 27.901 2.255 ( -39.198 -22.631 15.421) 47.816 2.547 ( -6.476 -3.739 -6.012) 9.595 2.969 ( -15.471 -8.932 -3.924) 18.290 3.505 ( -0.069 -0.040 0.747) 0.751 3.662 ( -4.021 -2.322 1.415) 4.854 4.018 ( 0.592 0.342 -3.014) 3.090 4.921 ( 8.693 5.019 -4.388) 10.955 6.924 ( 3.826 2.209 16.886) 17.454 8.001 ( -2.270 -1.311 0.901) 2.772 8.286 ( -1.774 -1.024 0.320) 2.073 8.501 ( -8.835 -5.101 -4.469) 11.138 8.859 ( 2.484 1.434 4.262) 5.138 9.426 ( -1.534 -0.885 -5.343) 5.628 ======================= Grid point 225 (38/144) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -22.454 -12.964 13.563) 29.260 0.877 ( -20.172 -11.646 17.844) 29.342 1.420 ( -28.332 -16.358 34.706) 47.695 2.432 ( -3.006 -1.735 -5.039) 6.119 2.605 ( -13.604 -7.854 -2.805) 15.957 3.505 ( 0.024 0.014 0.665) 0.666 3.571 ( -3.823 -2.207 0.406) 4.432 4.048 ( 2.393 1.381 -1.726) 3.258 5.147 ( 10.547 6.089 -4.886) 13.122 7.191 ( 22.851 13.193 30.626) 40.425 7.963 ( -0.934 -0.539 1.076) 1.524 8.250 ( -1.233 -0.712 0.182) 1.436 8.304 ( -6.795 -3.923 -2.062) 8.113 8.915 ( 1.435 0.829 1.781) 2.433 9.321 ( -9.637 -5.564 -11.044) 15.678 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 2.979 23.370 15.826) 28.381 1.170 ( 7.924 24.417 9.045) 27.218 2.079 ( 26.691 34.503 18.334) 47.318 2.569 ( 8.544 6.264 -4.220) 11.403 2.822 ( 5.234 16.382 -4.233) 17.711 3.511 ( 0.335 0.264 0.987) 1.075 3.647 ( 3.318 3.180 1.586) 4.862 4.025 ( -0.186 -0.691 -3.160) 3.240 4.990 ( -3.980 -9.082 -3.946) 10.672 6.968 ( -3.274 -7.596 20.464) 22.073 8.002 ( 1.950 2.367 1.090) 3.254 8.261 ( 0.476 1.869 0.140) 1.933 8.422 ( 2.856 9.240 -4.293) 10.581 8.886 ( -0.505 -2.559 3.879) 4.674 9.406 ( 0.971 2.465 -6.720) 7.223 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 11.111 17.570 10.962) 23.502 1.599 ( 10.398 25.230 0.301) 27.291 2.750 ( 12.496 9.339 -1.693) 15.692 2.967 ( 23.587 27.565 6.734) 36.898 3.080 ( 9.352 10.025 -5.813) 14.891 3.517 ( -0.432 1.031 1.546) 1.908 3.738 ( 3.947 1.945 3.420) 5.573 4.018 ( -0.232 -0.814 -1.732) 1.927 4.849 ( -2.647 -5.891 -3.233) 7.222 6.912 ( 0.750 0.276 12.039) 12.065 8.069 ( 1.721 4.203 0.969) 4.643 8.310 ( 2.450 2.234 0.291) 3.328 8.552 ( 2.002 4.625 -7.638) 9.151 8.875 ( 1.663 0.650 5.980) 6.241 9.427 ( 0.705 -0.083 -3.525) 3.595 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 13.633 14.071 3.799) 19.957 2.019 ( 9.481 21.999 -3.615) 24.226 3.011 ( 8.109 9.970 -1.974) 13.002 3.201 ( 2.883 1.790 -11.838) 12.315 3.503 ( -0.747 0.975 1.040) 1.610 3.693 ( 16.788 14.636 3.427) 22.534 3.829 ( 4.636 3.067 4.532) 7.172 4.017 ( 4.449 2.858 3.214) 6.188 4.802 ( 2.325 -2.126 -0.015) 3.150 6.991 ( 5.236 4.259 6.677) 9.494 8.146 ( 1.450 5.272 0.462) 5.487 8.383 ( 2.644 2.714 0.846) 3.882 8.551 ( -2.867 -1.808 -5.734) 6.660 8.975 ( 5.441 4.361 2.884) 7.546 9.447 ( 2.065 -0.331 -1.485) 2.565 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 11.359 11.301 -0.893) 16.048 2.374 ( 8.010 17.382 -7.235) 20.461 3.209 ( 1.844 2.891 -3.929) 5.215 3.263 ( 4.675 6.742 -5.974) 10.149 3.482 ( -1.710 0.779 0.185) 1.888 3.803 ( -1.613 -1.656 1.303) 2.653 3.823 ( -2.245 -2.172 1.215) 3.352 4.415 ( 16.089 11.883 4.093) 20.415 4.896 ( 9.302 1.701 3.934) 10.242 7.169 ( 8.706 5.669 3.024) 10.820 8.223 ( 0.991 5.013 -0.372) 5.124 8.414 ( -2.368 -3.667 -1.952) 4.782 8.487 ( -0.944 3.385 0.519) 3.553 9.111 ( 5.080 3.213 0.118) 6.012 9.494 ( 3.122 0.134 -0.495) 3.164 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 6.399 9.362 -3.738) 11.940 2.662 ( 7.508 12.249 -10.116) 17.571 3.236 ( 1.350 0.456 -3.244) 3.543 3.354 ( -4.271 5.182 4.118) 7.877 3.526 ( 4.691 4.243 -4.467) 7.743 3.691 ( -4.765 -3.191 0.421) 5.751 3.801 ( -0.537 -0.793 2.782) 2.942 4.639 ( 3.430 1.690 1.820) 4.235 5.152 ( 13.385 3.654 3.877) 14.406 7.393 ( 9.889 4.975 0.434) 11.079 8.234 ( -3.237 -4.816 -2.673) 6.389 8.329 ( -2.333 3.946 -0.230) 4.590 8.533 ( -0.042 4.222 2.670) 4.995 9.215 ( 3.961 1.551 -0.269) 4.262 9.546 ( 2.199 0.326 -0.723) 2.338 ======================= Grid point 232 (44/144) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 3.016 7.305 -5.250) 9.487 2.883 ( 5.560 8.111 -10.584) 14.447 3.237 ( -4.237 1.275 3.840) 5.859 3.312 ( -2.968 2.553 0.899) 4.017 3.607 ( -1.070 -1.319 1.522) 2.281 3.644 ( 2.784 3.509 -2.485) 5.123 3.789 ( -0.256 -0.044 2.580) 2.593 4.654 ( -0.848 -0.830 1.073) 1.600 5.342 ( 5.757 -1.886 1.563) 6.257 7.592 ( 7.218 2.317 -0.986) 7.645 8.091 ( -3.726 -6.186 -2.194) 7.547 8.356 ( -1.794 5.433 -0.416) 5.737 8.558 ( -1.654 3.548 3.090) 4.987 9.280 ( 2.519 -0.162 0.239) 2.536 9.571 ( 0.192 0.211 -1.355) 1.384 ======================= Grid point 233 (45/144) ======================= q-point: (-0.50 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.715 ( 0.367 4.447 -3.813) 5.870 3.001 ( 0.101 1.766 -5.812) 6.076 3.151 ( -5.889 4.513 -0.783) 7.460 3.255 ( -5.770 0.018 1.449) 5.949 3.641 ( 3.865 1.175 1.727) 4.394 3.691 ( 0.051 1.625 0.114) 1.630 3.792 ( 0.675 0.050 3.208) 3.279 4.622 ( -1.599 -0.325 -0.416) 1.684 5.297 ( -5.259 -8.048 0.220) 9.616 7.619 ( -4.015 -4.408 0.001) 5.962 8.063 ( 5.485 -0.561 -3.223) 6.386 8.361 ( -3.341 4.225 -0.465) 5.406 8.547 ( -3.278 2.993 2.879) 5.291 9.298 ( 0.507 -1.668 0.991) 2.005 9.557 ( -1.567 -0.518 -1.975) 2.574 ======================= Grid point 234 (46/144) ======================= q-point: (-0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( -7.254 -1.301 4.460) 8.614 2.899 ( -7.457 -4.817 -2.198) 9.146 3.072 ( -10.337 4.231 -1.912) 11.332 3.229 ( 1.885 4.412 -8.363) 9.642 3.645 ( -3.031 -0.745 0.965) 3.267 3.756 ( 3.652 1.780 1.531) 4.341 3.825 ( 3.297 0.268 5.168) 6.136 4.594 ( -2.206 0.520 -0.739) 2.384 5.001 ( -15.769 -12.152 -0.510) 19.915 7.427 ( -9.436 -6.576 1.792) 11.640 8.208 ( 8.469 1.319 -4.126) 9.512 8.324 ( -4.608 2.873 -0.246) 5.436 8.510 ( -4.128 2.978 2.072) 5.496 9.264 ( -1.952 -2.726 1.887) 3.847 9.508 ( -2.439 -1.687 -2.487) 3.871 ======================= Grid point 235 (47/144) ======================= q-point: (-0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( -14.832 -8.678 8.738) 19.278 2.630 ( -17.617 -3.926 2.547) 18.228 2.974 ( -6.796 3.919 -9.035) 11.965 3.309 ( 2.037 2.193 -9.394) 9.859 3.572 ( -3.315 -1.290 2.478) 4.335 3.806 ( 1.303 -0.045 2.431) 2.759 3.900 ( 3.832 0.178 3.206) 5.000 4.391 ( -24.988 -8.665 4.025) 26.753 4.672 ( -2.901 -3.066 -4.239) 5.982 7.191 ( -9.718 -5.326 3.940) 11.762 8.239 ( -5.669 1.634 0.246) 5.905 8.365 ( 5.020 -0.278 -3.357) 6.046 8.483 ( -1.357 4.174 -0.235) 4.396 9.163 ( -5.798 -3.933 2.527) 7.448 9.454 ( -1.235 -1.809 -2.388) 3.241 ======================= Grid point 236 (48/144) ======================= q-point: (-0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( -18.310 -11.807 9.987) 23.967 2.224 ( -23.380 -4.147 3.856) 24.056 2.861 ( -9.895 2.336 -8.314) 13.133 3.307 ( -2.599 -3.020 -8.509) 9.395 3.507 ( -4.635 -2.483 1.651) 5.512 3.713 ( -32.630 -8.445 6.601) 34.346 3.794 ( -2.291 -1.558 3.238) 4.262 3.975 ( 1.382 0.790 -0.021) 1.591 4.688 ( 3.334 1.809 -3.920) 5.455 6.998 ( -6.846 -2.840 6.985) 10.185 8.148 ( -5.843 1.110 0.587) 5.977 8.365 ( -2.396 -0.438 -0.040) 2.436 8.569 ( 4.458 2.104 -5.412) 7.321 8.989 ( -8.556 -3.773 4.042) 10.188 9.432 ( 0.278 -1.168 -2.288) 2.584 ======================= Grid point 237 (49/144) ======================= q-point: (-0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -19.776 -10.919 13.512) 26.323 1.725 ( -26.525 -7.018 3.840) 27.706 2.675 ( -14.201 -0.037 -4.448) 14.882 2.903 ( -39.750 -2.932 8.323) 40.718 3.137 ( -11.301 -6.237 -5.831) 14.164 3.520 ( -1.279 0.639 1.718) 2.235 3.719 ( -4.034 -0.984 2.072) 4.640 4.010 ( 0.993 0.510 -1.902) 2.206 4.812 ( 7.517 2.818 -4.310) 9.112 6.908 ( -1.191 -0.228 11.776) 11.839 8.064 ( -4.732 0.891 0.790) 4.879 8.311 ( -2.643 -0.880 0.285) 2.800 8.590 ( -4.167 -2.510 -7.557) 8.988 8.855 ( -2.083 0.432 6.551) 6.888 9.429 ( 0.153 -0.743 -3.493) 3.574 ======================= Grid point 242 (50/144) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 5.863 20.279 9.060) 22.972 2.122 ( 7.358 24.619 -0.882) 25.711 2.942 ( 10.712 9.057 -6.289) 15.373 3.222 ( -1.210 5.617 -8.066) 9.903 3.487 ( 6.887 8.850 1.140) 11.272 3.633 ( 10.113 20.095 6.684) 23.468 3.784 ( 3.316 3.364 3.505) 5.882 3.992 ( 0.322 -1.054 0.156) 1.113 4.738 ( 0.774 -4.553 -2.221) 5.125 6.967 ( 2.743 5.063 7.450) 9.416 8.169 ( 3.140 5.423 0.682) 6.304 8.364 ( 2.092 2.434 -0.313) 3.224 8.579 ( -2.034 -1.677 -5.615) 6.203 8.948 ( 3.464 6.321 4.297) 8.391 9.419 ( 0.192 -0.394 -2.128) 2.173 ======================= Grid point 243 (51/144) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 8.104 17.128 3.856) 19.337 2.464 ( 5.099 20.332 -4.146) 21.368 3.198 ( 5.864 1.931 -10.704) 12.356 3.252 ( 2.500 9.422 -3.292) 10.289 3.533 ( -1.431 2.097 2.190) 3.353 3.783 ( 1.076 -0.082 3.116) 3.297 3.855 ( -3.227 -2.435 -0.464) 4.069 4.279 ( 15.791 18.431 4.491) 24.682 4.759 ( 5.710 -1.910 1.410) 6.184 7.102 ( 5.602 6.550 4.064) 9.529 8.270 ( 0.838 6.132 -0.334) 6.198 8.396 ( 0.486 -2.769 -1.955) 3.424 8.539 ( -0.952 2.333 -0.557) 2.581 9.072 ( 3.580 4.882 1.451) 6.226 9.440 ( 2.468 -0.059 -1.152) 2.724 ======================= Grid point 244 (52/144) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 6.671 13.896 -0.319) 15.417 2.716 ( 3.318 15.026 -6.656) 16.765 3.227 ( 0.916 1.581 -7.006) 7.240 3.476 ( 5.786 10.401 -2.806) 12.229 3.507 ( -4.019 2.520 2.529) 5.376 3.742 ( -4.816 -3.680 0.412) 6.074 3.789 ( 0.666 -1.441 2.893) 3.300 4.594 ( 4.959 5.459 0.441) 7.388 4.937 ( 13.638 2.394 4.053) 14.428 7.287 ( 7.784 5.798 1.413) 9.809 8.243 ( -3.881 -5.975 -3.589) 7.978 8.407 ( -0.179 6.261 0.906) 6.329 8.583 ( 0.283 5.089 1.502) 5.314 9.167 ( 3.147 2.099 0.468) 3.811 9.499 ( 3.443 0.752 -0.982) 3.658 ======================= Grid point 245 (53/144) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 2.739 10.915 -3.114) 11.677 2.903 ( 3.309 10.746 -7.448) 13.487 3.278 ( 1.142 3.561 -2.859) 4.708 3.442 ( -6.282 3.112 2.477) 7.435 3.629 ( -3.150 -2.473 2.151) 4.545 3.638 ( 2.507 5.668 -2.274) 6.602 3.791 ( 0.318 0.296 2.974) 3.005 4.654 ( 0.343 0.437 -0.249) 0.609 5.173 ( 10.468 -1.857 2.089) 10.835 7.481 ( 8.125 3.779 -0.495) 8.974 8.089 ( -4.358 -8.238 -2.733) 9.712 8.464 ( -2.140 7.904 0.502) 8.204 8.631 ( -0.991 5.093 2.160) 5.620 9.227 ( 2.768 -0.567 0.592) 2.887 9.560 ( 1.880 1.260 -1.346) 2.633 ======================= Grid point 246 (54/144) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( -0.622 7.832 -4.049) 8.838 3.038 ( 0.682 6.335 -5.433) 8.373 3.284 ( -4.520 2.489 -0.639) 5.200 3.376 ( -4.718 3.510 0.723) 5.925 3.596 ( 1.594 0.477 3.291) 3.688 3.704 ( 0.732 1.950 -0.866) 2.256 3.798 ( -0.967 1.403 3.299) 3.713 4.647 ( -1.186 0.504 -1.287) 1.821 5.238 ( 2.307 -7.857 0.397) 8.198 7.606 ( 1.982 -0.921 -0.880) 2.356 7.973 ( 1.318 -4.925 -2.657) 5.749 8.486 ( -3.989 6.966 0.157) 8.029 8.647 ( -2.983 4.708 2.380) 6.060 9.254 ( 1.979 -2.367 0.981) 3.238 9.580 ( -0.871 0.695 -1.724) 2.052 ======================= Grid point 248 (55/144) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -4.612 3.545 -0.284) 5.824 2.989 ( -7.397 -2.237 -2.083) 8.003 3.265 ( -2.414 2.765 -3.826) 5.302 3.311 ( -6.999 7.415 -2.286) 10.450 3.673 ( 3.298 1.972 1.171) 4.017 3.718 ( -0.189 0.943 1.712) 1.964 3.786 ( -0.082 -0.658 4.675) 4.722 4.634 ( -1.320 1.508 -1.822) 2.709 5.093 ( -7.722 -10.870 -0.194) 13.335 7.508 ( -6.948 -5.638 0.536) 8.964 8.060 ( 8.952 0.160 -3.749) 9.706 8.463 ( -5.821 5.376 0.240) 7.927 8.624 ( -4.355 3.952 2.058) 6.230 9.248 ( 0.392 -2.917 1.508) 3.307 9.543 ( -3.060 -0.822 -2.100) 3.801 ======================= Grid point 249 (56/144) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( -14.472 -5.045 6.642) 16.704 2.836 ( -8.963 -1.496 -3.553) 9.757 3.167 ( -8.409 4.362 -4.829) 10.633 3.336 ( -1.691 5.282 -7.961) 9.702 3.637 ( -5.121 -0.170 2.259) 5.600 3.773 ( 2.450 -0.167 2.040) 3.193 3.816 ( 4.711 -1.125 4.208) 6.416 4.631 ( -2.702 3.311 -0.130) 4.275 4.758 ( -16.540 -10.420 -0.508) 19.555 7.306 ( -9.102 -4.725 2.201) 10.488 8.231 ( 8.917 0.927 -4.309) 9.947 8.391 ( -7.212 3.341 0.492) 7.963 8.581 ( -4.409 3.104 1.412) 5.574 9.202 ( -2.552 -2.968 2.046) 4.416 9.471 ( -3.034 -1.620 -2.297) 4.136 ======================= Grid point 250 (57/144) ======================= q-point: (-0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -18.563 -7.154 7.363) 21.213 2.564 ( -18.828 -3.647 -0.289) 19.180 3.083 ( -8.786 6.247 -9.147) 14.138 3.313 ( -2.694 -2.058 -7.523) 8.252 3.555 ( -3.120 -0.393 2.753) 4.179 3.790 ( 0.288 -1.244 3.421) 3.652 3.885 ( 3.474 -1.351 0.732) 3.798 4.259 ( -27.957 -2.943 4.062) 28.403 4.670 ( 1.031 2.438 -1.770) 3.185 7.110 ( -8.659 -2.312 4.386) 9.978 8.284 ( -7.436 1.603 0.646) 7.634 8.363 ( 3.954 0.565 -3.552) 5.345 8.548 ( -1.125 1.531 -0.461) 1.955 9.092 ( -6.433 -2.563 2.427) 7.338 9.423 ( -0.876 -0.666 -1.939) 2.229 ======================= Grid point 258 (58/144) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 4.587 16.800 3.793) 17.824 2.800 ( 3.472 11.761 -4.017) 12.904 3.223 ( 2.646 2.598 -7.872) 8.702 3.425 ( 6.673 4.611 -5.847) 9.999 3.615 ( 0.337 6.855 4.326) 8.113 3.765 ( -0.593 -1.632 2.922) 3.399 3.784 ( -4.360 -3.859 1.167) 5.938 4.607 ( 2.151 10.820 -1.145) 11.091 4.746 ( 10.426 2.872 2.978) 11.217 7.251 ( 3.955 7.858 2.089) 9.042 8.244 ( -4.052 -7.685 -4.200) 9.650 8.438 ( 4.526 6.550 1.127) 8.041 8.611 ( 1.934 3.733 1.028) 4.328 9.159 ( 0.741 3.217 1.517) 3.633 9.459 ( 2.249 2.303 -1.664) 3.624 ======================= Grid point 259 (59/144) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.742 ( 3.081 13.549 0.457) 13.902 2.953 ( 3.104 8.323 -5.081) 10.233 3.294 ( 1.596 4.545 -5.114) 7.025 3.516 ( 0.291 -0.466 -2.162) 2.231 3.663 ( -3.822 -2.368 1.920) 4.889 3.692 ( -1.670 4.363 3.408) 5.782 3.781 ( 2.858 3.584 1.967) 4.988 4.663 ( 0.058 2.319 -1.917) 3.009 4.974 ( 9.764 0.628 1.916) 9.970 7.406 ( 5.511 5.981 0.150) 8.134 8.079 ( -4.598 -9.120 -3.311) 10.737 8.565 ( 0.948 8.029 1.245) 8.180 8.677 ( 1.109 3.955 1.112) 4.255 9.186 ( 0.882 -0.361 1.255) 1.576 9.537 ( 2.849 2.930 -1.566) 4.377 ======================= Grid point 260 (60/144) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( -0.569 10.064 -1.883) 10.255 3.088 ( 2.337 7.552 -3.991) 8.856 3.358 ( -0.307 3.569 -2.036) 4.120 3.447 ( -3.494 -3.055 -1.983) 5.047 3.605 ( -1.415 0.326 4.927) 5.136 3.697 ( 0.762 -0.597 2.194) 2.398 3.866 ( -1.222 7.117 1.110) 7.306 4.680 ( -0.936 2.468 -2.448) 3.600 5.081 ( 5.959 -6.681 0.211) 8.955 7.554 ( 4.683 3.564 -1.117) 5.990 7.917 ( -2.493 -8.241 -2.569) 8.985 8.627 ( -2.925 7.632 0.799) 8.212 8.727 ( -0.516 4.027 1.479) 4.321 9.191 ( 1.694 -2.773 1.370) 3.527 9.598 ( 0.635 2.189 -1.626) 2.800 ======================= Grid point 261 (61/144) ======================= q-point: (-0.57 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.927 ( -4.108 6.066 -1.762) 7.535 3.109 ( -6.819 0.164 -1.491) 6.982 3.332 ( -1.999 2.587 -3.229) 4.595 3.432 ( -0.122 1.885 -2.243) 2.932 3.618 ( 2.372 0.915 5.094) 5.693 3.710 ( 1.633 -1.057 2.345) 3.047 3.868 ( -5.494 4.875 1.484) 7.493 4.680 ( -1.864 2.548 -2.786) 4.211 5.055 ( 0.273 -8.826 -0.530) 8.846 7.566 ( -4.599 -2.405 -0.664) 5.232 7.904 ( 7.489 -1.826 -3.025) 8.281 8.624 ( -5.317 6.111 0.625) 8.124 8.728 ( -3.232 2.735 1.579) 4.519 9.195 ( 2.040 -2.930 1.534) 3.886 9.595 ( -2.590 0.596 -1.761) 3.188 ======================= Grid point 262 (62/144) ======================= q-point: (-0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( -12.065 -2.479 4.018) 12.955 2.957 ( -6.776 0.076 -5.917) 8.996 3.301 ( -4.621 0.714 -3.785) 6.016 3.451 ( -2.237 5.397 -4.233) 7.215 3.694 ( 5.263 -0.524 2.588) 5.888 3.734 ( 1.545 0.057 2.779) 3.180 3.773 ( -7.629 -0.130 3.274) 8.303 4.672 ( -1.171 1.332 -2.480) 3.049 4.918 ( -8.146 -4.155 0.594) 9.164 7.417 ( -7.893 -2.807 0.560) 8.396 8.067 ( 10.173 0.516 -3.711) 10.841 8.560 ( -7.495 3.426 0.924) 8.293 8.680 ( -4.081 1.078 1.290) 4.414 9.195 ( 0.397 -1.802 1.650) 2.475 9.529 ( -4.396 -0.323 -1.903) 4.801 ======================= Grid point 273 (63/144) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( 2.253 8.464 1.923) 8.968 3.094 ( 4.438 6.937 -5.058) 9.664 3.372 ( 1.917 1.974 -3.189) 4.212 3.458 ( -2.084 -4.656 -2.611) 5.730 3.624 ( -0.779 -0.838 4.471) 4.615 3.686 ( -1.653 -1.766 4.451) 5.065 3.929 ( 3.576 6.589 0.398) 7.507 4.718 ( 1.397 3.164 -2.972) 4.560 4.956 ( 0.327 -2.064 -0.454) 2.138 7.533 ( 3.204 6.408 -0.864) 7.216 7.892 ( -4.545 -8.777 -2.862) 10.290 8.707 ( 3.529 5.135 1.159) 6.337 8.743 ( 1.062 2.736 0.859) 3.058 9.158 ( -1.262 -1.932 1.713) 2.873 9.602 ( 1.787 2.888 -1.658) 3.779 ======================= Grid point 274 (64/144) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.054 ( -2.423 5.262 0.951) 5.871 3.213 ( -1.924 4.458 -3.441) 5.951 3.349 ( 0.701 -4.454 -3.441) 5.672 3.414 ( 0.307 1.055 -1.641) 1.975 3.618 ( -0.668 0.892 4.995) 5.118 3.661 ( 1.511 -2.101 4.205) 4.938 3.998 ( -2.309 4.117 0.084) 4.721 4.761 ( -2.791 5.267 -2.835) 6.600 4.928 ( 3.711 -7.366 -1.466) 8.378 7.630 ( -1.777 3.690 -1.597) 4.396 7.769 ( 2.902 -5.652 -2.339) 6.771 8.753 ( -2.645 4.193 0.781) 5.019 8.784 ( -0.459 1.166 1.004) 1.606 9.132 ( 1.299 -2.191 1.936) 3.200 9.634 ( -0.655 1.087 -1.623) 2.060 ======================= Grid point 422 (65/144) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 -0.000 19.536) 19.536 0.967 ( 0.000 -0.000 19.536) 19.536 2.085 ( 0.000 0.000 46.935) 46.935 2.307 ( 0.000 -0.000 -6.322) 6.322 2.307 ( 0.000 0.000 -6.322) 6.322 3.524 ( 0.000 0.000 0.889) 0.889 3.524 ( 0.000 0.000 0.889) 0.889 4.074 ( 0.000 0.000 -2.665) 2.665 4.932 ( 0.000 -0.000 -23.041) 23.041 7.987 ( 0.000 0.000 1.667) 1.667 7.987 ( 0.000 0.000 1.667) 1.667 8.231 ( 0.000 0.000 -0.098) 0.098 8.231 ( 0.000 -0.000 -0.098) 0.098 8.756 ( 0.000 0.000 -1.044) 1.044 9.162 ( 0.000 0.000 5.808) 5.808 ======================= Grid point 423 (66/144) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 8.863 5.117 17.807) 20.539 1.314 ( 17.338 10.010 19.078) 27.655 2.167 ( 10.187 5.882 25.415) 28.005 2.409 ( 6.131 3.540 -5.775) 9.136 2.466 ( 13.362 7.715 4.567) 16.091 3.527 ( 0.136 0.078 0.879) 0.893 3.599 ( 5.998 3.463 1.133) 7.018 4.019 ( -3.370 -1.946 -2.209) 4.475 4.871 ( -4.465 -2.578 -19.666) 20.330 7.698 ( -18.905 -10.915 16.606) 27.428 8.003 ( 1.116 0.645 1.591) 2.048 8.193 ( 2.892 1.669 -4.464) 5.574 8.240 ( 1.091 0.630 -0.027) 1.260 8.945 ( 6.242 3.604 -0.484) 7.223 9.195 ( 3.331 1.923 -0.832) 3.936 ======================= Grid point 424 (67/144) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 16.131 9.313 12.540) 22.455 1.616 ( 9.383 5.417 22.457) 24.934 2.561 ( 17.736 10.240 -6.068) 21.360 2.581 ( 8.196 4.732 -5.259) 10.827 2.877 ( 22.553 13.021 13.544) 29.354 3.530 ( 0.082 0.047 0.995) 0.999 3.761 ( 6.854 3.957 3.309) 8.578 3.976 ( 0.215 0.124 -2.038) 2.053 4.763 ( -3.871 -2.235 -14.260) 14.944 7.330 ( -11.250 -6.495 17.396) 21.711 8.039 ( 1.878 1.084 1.334) 2.546 8.283 ( 2.477 1.430 0.231) 2.869 8.310 ( 5.617 3.243 -6.242) 9.001 8.993 ( -0.024 -0.014 5.511) 5.511 9.292 ( 3.948 2.280 -6.054) 7.579 ======================= Grid point 425 (68/144) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 16.089 9.289 8.505) 20.432 1.828 ( 9.303 5.371 14.940) 18.401 2.787 ( 9.272 5.353 -5.245) 11.923 2.846 ( 7.425 4.287 -14.720) 17.035 3.486 ( 25.158 14.525 8.632) 30.305 3.529 ( -0.237 -0.137 1.483) 1.508 3.890 ( 3.211 1.854 4.107) 5.533 4.021 ( 4.295 2.480 1.476) 5.174 4.729 ( 1.679 0.969 -8.846) 9.056 7.171 ( -2.538 -1.465 12.171) 12.519 8.091 ( 2.502 1.445 0.894) 3.025 8.354 ( 3.519 2.032 0.772) 4.136 8.407 ( 1.821 1.051 -7.129) 7.432 9.005 ( 1.666 0.962 4.746) 5.120 9.376 ( 3.315 1.914 -3.920) 5.479 ======================= Grid point 426 (69/144) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 12.063 6.965 5.058) 14.819 2.059 ( 10.131 5.849 4.680) 12.600 2.971 ( 4.252 2.455 -12.526) 13.454 3.016 ( 10.139 5.854 -5.286) 12.845 3.515 ( -1.004 -0.580 2.399) 2.665 3.825 ( 1.885 1.088 0.800) 2.319 3.898 ( -0.532 -0.307 2.579) 2.651 4.297 ( 17.589 10.155 6.109) 21.209 4.847 ( 8.017 4.629 -3.408) 9.865 7.194 ( 4.053 2.340 7.288) 8.661 8.154 ( 2.831 1.634 0.464) 3.302 8.388 ( -3.085 -1.781 -6.411) 7.334 8.442 ( 3.826 2.209 1.489) 4.662 9.076 ( 4.019 2.320 2.481) 5.262 9.450 ( 2.957 1.707 -2.303) 4.119 ======================= Grid point 427 (70/144) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 7.543 4.355 1.256) 8.800 2.296 ( 9.828 5.674 -3.549) 11.890 3.077 ( 5.076 2.931 -7.496) 9.516 3.254 ( 9.622 5.555 -4.315) 11.919 3.479 ( -2.082 -1.202 3.137) 3.953 3.762 ( -4.163 -2.403 0.939) 4.898 3.883 ( -1.348 -0.778 3.077) 3.449 4.621 ( 8.137 4.698 2.126) 9.633 5.094 ( 12.126 7.001 0.177) 14.003 7.335 ( 7.348 4.242 3.492) 9.176 8.220 ( 2.648 1.529 0.156) 3.062 8.281 ( -5.612 -3.240 -5.239) 8.333 8.526 ( 3.108 1.794 2.239) 4.230 9.178 ( 4.366 2.521 1.434) 5.241 9.508 ( 1.781 1.028 -2.178) 2.996 ======================= Grid point 428 (71/144) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 4.973 2.871 -2.356) 6.207 2.511 ( 8.227 4.750 -8.866) 12.994 3.204 ( 5.108 2.949 -2.975) 6.606 3.386 ( -2.453 -1.416 5.938) 6.578 3.479 ( 5.796 3.347 -5.084) 8.405 3.677 ( -2.540 -1.466 2.108) 3.612 3.850 ( -1.034 -0.597 2.793) 3.037 4.705 ( 0.046 0.027 1.361) 1.362 5.341 ( 7.457 4.305 0.202) 8.613 7.514 ( 7.305 4.218 0.644) 8.460 8.139 ( -6.164 -3.559 -3.895) 8.114 8.273 ( 1.765 1.019 -0.081) 2.039 8.581 ( 1.462 0.844 2.915) 3.369 9.271 ( 3.373 1.947 1.325) 4.114 9.531 ( 0.155 0.089 -2.614) 2.620 ======================= Grid point 429 (72/144) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 4.020 2.321 -5.030) 6.845 2.677 ( 5.886 3.398 -12.144) 13.917 3.271 ( -0.476 -0.275 -0.504) 0.746 3.274 ( -6.252 -3.609 6.466) 9.691 3.601 ( 3.650 2.107 -3.736) 5.632 3.667 ( 1.934 1.116 2.344) 3.238 3.845 ( 0.749 0.433 2.766) 2.898 4.665 ( -2.616 -1.511 1.452) 3.352 5.408 ( -2.110 -1.218 0.369) 2.465 7.639 ( 1.860 1.074 -1.020) 2.378 8.026 ( -2.067 -1.193 -2.708) 3.610 8.298 ( 0.275 0.159 -0.302) 0.438 8.592 ( -0.594 -0.343 3.369) 3.438 9.329 ( 1.443 0.833 1.571) 2.290 9.518 ( -1.223 -0.706 -3.073) 3.381 ======================= Grid point 431 (73/144) ======================= q-point: (-0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( 3.060 1.767 -6.301) 7.225 2.789 ( 3.355 1.937 -13.695) 14.233 3.094 ( -9.195 -5.309 6.058) 12.224 3.172 ( -7.221 -4.169 -0.188) 8.340 3.646 ( 0.242 0.139 -1.883) 1.904 3.738 ( 3.274 1.890 0.958) 3.900 3.890 ( 2.870 1.657 3.063) 4.513 4.609 ( -1.938 -1.119 1.576) 2.737 5.235 ( -12.519 -7.228 2.027) 14.598 7.567 ( -6.794 -3.922 0.410) 7.856 8.077 ( 5.423 3.131 -3.657) 7.252 8.285 ( -1.385 -0.799 -0.424) 1.654 8.556 ( -2.336 -1.349 3.406) 4.345 9.338 ( -0.699 -0.403 2.247) 2.388 9.474 ( -2.373 -1.370 -3.633) 4.551 ======================= Grid point 432 (74/144) ======================= q-point: (-0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( 0.147 0.085 -4.056) 4.060 2.747 ( -9.802 -5.659 -6.274) 12.942 2.842 ( -11.941 -6.894 3.017) 14.115 3.042 ( -0.611 -0.353 -8.599) 8.628 3.623 ( -1.836 -1.060 -0.008) 2.120 3.809 ( 2.772 1.600 0.478) 3.236 3.955 ( 2.129 1.229 2.194) 3.295 4.562 ( -3.252 -1.877 1.661) 4.106 4.837 ( -19.928 -11.505 4.375) 23.423 7.382 ( -8.044 -4.644 3.495) 9.924 8.226 ( 6.608 3.815 -5.279) 9.278 8.236 ( -2.703 -1.561 -0.248) 3.131 8.489 ( -3.185 -1.839 2.871) 4.666 9.285 ( -4.129 -2.384 2.666) 5.462 9.420 ( -1.772 -1.023 -3.535) 4.085 ======================= Grid point 433 (75/144) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( -17.049 -9.843 1.036) 19.714 2.478 ( -15.201 -8.776 10.033) 20.218 2.659 ( -3.480 -2.009 -10.476) 11.220 3.074 ( 1.087 0.628 -14.351) 14.406 3.575 ( -1.982 -1.144 1.137) 2.555 3.857 ( 0.514 0.297 0.907) 1.084 3.976 ( -0.450 -0.260 0.908) 1.046 4.177 ( -27.360 -15.796 10.140) 33.180 4.597 ( -1.407 -0.812 -2.244) 2.770 7.221 ( -5.101 -2.945 7.400) 9.458 8.163 ( -3.311 -1.911 0.300) 3.835 8.369 ( 5.167 2.983 -6.864) 9.095 8.413 ( -3.104 -1.792 1.863) 4.039 9.152 ( -6.593 -3.806 3.375) 8.328 9.392 ( -0.919 -0.531 -3.163) 3.337 ======================= Grid point 434 (76/144) ======================= q-point: (-0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -17.572 -10.145 6.663) 21.356 2.078 ( -18.225 -10.522 9.488) 23.085 2.551 ( -5.694 -3.288 -7.822) 10.218 3.033 ( -5.694 -3.287 -13.101) 14.658 3.448 ( -31.316 -18.080 15.348) 39.282 3.539 ( -1.040 -0.600 1.245) 1.730 3.808 ( -4.486 -2.590 2.186) 5.622 3.987 ( -0.198 -0.114 0.135) 0.265 4.616 ( 3.009 1.737 -7.681) 8.430 7.168 ( 1.136 0.656 12.203) 12.273 8.087 ( -3.027 -1.747 0.963) 3.625 8.346 ( -2.594 -1.498 0.829) 3.108 8.445 ( 0.542 0.313 -8.228) 8.252 9.011 ( -4.514 -2.606 5.712) 7.732 9.365 ( -1.554 -0.897 -4.312) 4.671 ======================= Grid point 435 (77/144) ======================= q-point: (-0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -17.607 -10.165 12.588) 23.912 1.640 ( -18.567 -10.719 11.374) 24.269 2.410 ( -5.690 -3.285 -6.609) 9.319 2.671 ( -25.473 -14.707 16.309) 33.632 2.871 ( -15.067 -8.699 0.282) 17.400 3.524 ( -0.282 -0.163 1.006) 1.057 3.697 ( -4.562 -2.634 1.868) 5.589 3.976 ( -0.046 -0.026 -1.459) 1.459 4.729 ( 5.970 3.447 -13.624) 15.268 7.297 ( 10.302 5.948 17.271) 20.972 8.026 ( -2.037 -1.176 1.435) 2.755 8.291 ( -2.037 -1.176 0.166) 2.357 8.379 ( -5.589 -3.227 -6.880) 9.433 8.962 ( -0.162 -0.093 5.423) 5.426 9.308 ( -3.576 -2.064 -5.676) 7.019 ======================= Grid point 436 (78/144) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -17.244 -9.956 16.943) 26.145 1.230 ( -15.431 -8.909 15.387) 23.542 2.198 ( -12.115 -6.995 35.244) 37.919 2.309 ( -2.456 -1.418 -6.434) 7.032 2.527 ( -13.737 -7.931 -1.906) 15.976 3.522 ( 0.032 0.018 0.902) 0.903 3.589 ( -4.469 -2.580 1.116) 5.279 4.018 ( 3.417 1.973 -2.163) 4.499 4.866 ( 5.052 2.917 -19.510) 20.364 7.665 ( 20.208 11.667 16.427) 28.536 7.993 ( -0.812 -0.469 1.639) 1.888 8.237 ( -5.041 -2.910 -4.347) 7.264 8.251 ( -1.345 -0.776 -0.080) 1.555 8.929 ( -5.060 -2.921 -0.536) 5.867 9.204 ( -4.122 -2.380 -0.850) 4.835 ======================= Grid point 438 (79/144) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 2.112 23.061 12.206) 26.177 1.554 ( 8.251 13.249 19.289) 24.813 2.379 ( 8.246 9.135 -1.233) 12.368 2.566 ( 12.112 18.476 7.687) 23.391 2.746 ( 7.413 16.128 4.272) 18.257 3.533 ( 0.588 0.637 0.963) 1.296 3.686 ( 4.897 4.213 2.181) 6.818 3.978 ( -0.538 -0.971 -1.974) 2.265 4.778 ( -2.272 -5.876 -15.443) 16.678 7.388 ( -6.434 -14.365 18.198) 24.061 8.030 ( 1.994 2.063 1.462) 3.220 8.257 ( 0.069 2.525 -1.352) 2.865 8.321 ( 1.383 6.870 -4.479) 8.317 8.978 ( 1.339 -0.322 4.628) 4.828 9.272 ( 1.661 4.318 -5.699) 7.340 ======================= Grid point 439 (80/144) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 7.657 22.231 8.033) 24.848 1.783 ( 5.258 11.321 18.260) 22.119 2.639 ( 11.947 5.325 -8.384) 15.536 2.845 ( 2.503 11.236 -10.934) 15.876 3.239 ( 22.024 21.462 12.828) 33.320 3.551 ( -0.199 2.455 1.439) 2.852 3.821 ( 6.080 2.059 4.398) 7.781 3.990 ( 1.510 0.926 -0.928) 2.000 4.704 ( 0.128 -3.051 -10.626) 11.057 7.197 ( -3.549 -5.016 14.046) 15.332 8.092 ( 1.433 3.904 1.125) 4.309 8.307 ( 2.995 1.598 -1.303) 3.636 8.410 ( 1.227 4.731 -5.313) 7.219 8.992 ( 0.990 0.492 5.483) 5.594 9.338 ( 2.445 1.818 -4.836) 5.716 ======================= Grid point 440 (81/144) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 6.725 11.095 7.728) 15.101 2.021 ( 6.436 19.254 7.310) 21.577 2.891 ( 9.340 4.763 -10.870) 15.102 2.965 ( 3.033 7.018 -9.034) 11.834 3.541 ( -0.646 1.663 2.296) 2.908 3.760 ( 9.781 9.207 2.987) 13.761 3.895 ( 0.260 -1.082 2.040) 2.324 4.121 ( 13.019 9.013 6.269) 17.030 4.746 ( 6.128 0.639 -5.510) 8.266 7.161 ( 1.613 0.890 9.079) 9.264 8.158 ( 0.892 4.841 0.571) 4.955 8.370 ( 2.258 -0.982 -3.744) 4.481 8.452 ( -0.141 3.691 -1.824) 4.120 9.040 ( 2.736 2.568 3.404) 5.066 9.402 ( 3.431 0.567 -2.803) 4.467 ======================= Grid point 441 (82/144) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 6.713 10.238 1.931) 12.394 2.289 ( 3.539 15.382 1.326) 15.839 3.016 ( 4.425 2.038 -9.939) 11.069 3.178 ( 8.437 9.663 -5.595) 13.995 3.525 ( -2.827 1.661 3.217) 4.594 3.809 ( -3.505 -1.979 0.541) 4.061 3.880 ( 0.475 -1.551 2.850) 3.280 4.499 ( 12.563 8.540 3.619) 15.616 4.928 ( 12.125 3.291 -0.987) 12.602 7.255 ( 5.862 3.482 4.987) 8.447 8.212 ( 0.261 2.406 -0.927) 2.592 8.338 ( -2.812 -1.353 -4.263) 5.283 8.517 ( 1.803 4.664 1.646) 5.264 9.130 ( 3.926 2.942 1.821) 5.233 9.467 ( 3.362 -0.007 -2.149) 3.990 ======================= Grid point 442 (83/144) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 3.533 8.837 -0.367) 9.525 2.481 ( 3.392 12.292 -5.961) 14.076 3.132 ( 5.862 2.795 -5.001) 8.197 3.409 ( 6.347 8.953 -4.300) 11.787 3.474 ( -4.367 0.789 3.818) 5.854 3.716 ( -3.772 -1.996 1.791) 4.628 3.860 ( -0.703 -1.152 2.744) 3.058 4.674 ( 3.391 0.406 1.210) 3.623 5.196 ( 12.414 2.655 0.285) 12.698 7.417 ( 7.768 3.552 1.841) 8.738 8.161 ( -3.265 -6.156 -4.170) 8.121 8.323 ( -1.867 6.124 -0.182) 6.405 8.588 ( 0.882 4.045 2.417) 4.794 9.227 ( 3.793 2.110 1.522) 4.599 9.513 ( 1.888 -0.217 -2.492) 3.134 ======================= Grid point 443 (84/144) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 0.685 7.324 -3.144) 7.999 2.660 ( 3.526 9.964 -10.026) 14.569 3.249 ( 2.976 1.740 -1.248) 3.666 3.384 ( -6.296 0.775 4.930) 8.034 3.572 ( 3.290 5.174 -3.669) 7.146 3.661 ( -0.402 0.203 2.656) 2.694 3.845 ( -0.213 0.198 2.644) 2.660 4.676 ( -0.841 -2.575 0.858) 2.841 5.359 ( 5.161 -2.615 -0.018) 5.786 7.577 ( 6.242 1.749 -0.437) 6.497 8.031 ( -3.002 -6.147 -3.276) 7.585 8.352 ( -2.334 5.897 0.021) 6.342 8.624 ( -1.096 3.177 2.965) 4.482 9.298 ( 2.638 0.489 1.624) 3.136 9.526 ( -0.166 -0.208 -2.917) 2.929 ======================= Grid point 444 (85/144) ======================= q-point: (-0.50 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( 0.650 5.088 -5.816) 7.755 2.799 ( 1.454 8.304 -11.421) 14.196 3.198 ( -7.140 -3.094 2.859) 8.290 3.287 ( -7.063 1.104 2.318) 7.515 3.636 ( 1.415 1.272 -1.833) 2.642 3.713 ( 2.579 3.037 1.448) 4.239 3.861 ( 1.483 0.982 3.032) 3.515 4.625 ( -1.507 -2.049 0.814) 2.671 5.310 ( -4.673 -8.093 0.838) 9.383 7.611 ( -2.407 -3.585 -0.689) 4.373 7.995 ( 4.394 -1.370 -3.019) 5.504 8.354 ( -3.665 4.764 -0.126) 6.012 8.613 ( -3.206 2.344 3.180) 5.087 9.327 ( 1.007 -1.063 1.989) 2.470 9.502 ( -2.059 -0.769 -3.330) 3.990 ======================= Grid point 445 (86/144) ======================= q-point: (-0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 0.380 2.705 -7.003) 7.517 2.836 ( -5.749 -0.395 -5.675) 8.088 3.026 ( -8.705 1.303 -1.714) 8.967 3.120 ( -9.939 -1.127 -0.259) 10.006 3.648 ( -1.154 0.386 -0.630) 1.371 3.782 ( 2.311 2.048 0.822) 3.195 3.912 ( 3.069 0.182 2.800) 4.159 4.592 ( -1.175 -0.181 0.896) 1.489 5.033 ( -14.841 -11.826 3.068) 19.223 7.465 ( -7.047 -5.623 1.706) 9.175 8.115 ( 7.833 0.975 -4.350) 9.013 8.320 ( -4.937 3.591 -0.103) 6.106 8.564 ( -4.645 1.975 2.833) 5.788 9.310 ( -1.325 -2.279 2.710) 3.781 9.443 ( -2.701 -1.708 -3.795) 4.961 ======================= Grid point 446 (87/144) ======================= q-point: (-0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( -14.104 -9.626 0.204) 17.077 2.643 ( -6.342 -1.567 1.959) 6.820 2.810 ( -14.821 2.255 -5.079) 15.829 3.074 ( 0.106 2.562 -12.308) 12.572 3.610 ( -2.831 -0.144 1.194) 3.076 3.839 ( 2.092 1.081 0.854) 2.505 3.951 ( 1.927 -1.698 1.435) 2.942 4.499 ( -18.844 -5.880 5.271) 20.432 4.633 ( -7.063 -5.403 0.933) 8.941 7.288 ( -6.521 -4.255 5.037) 9.273 8.232 ( -1.253 1.595 -1.927) 2.797 8.281 ( 2.481 0.998 -3.152) 4.134 8.500 ( -4.792 2.494 1.570) 5.626 9.220 ( -5.231 -3.718 2.793) 6.999 9.394 ( -0.855 -1.507 -3.188) 3.628 ======================= Grid point 447 (88/144) ======================= q-point: (-0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -16.446 -9.303 5.197) 19.597 2.333 ( -19.933 -6.908 8.273) 22.660 2.667 ( -8.043 2.740 -10.018) 13.136 3.073 ( -2.024 -1.295 -13.693) 13.902 3.554 ( -3.286 -1.132 2.387) 4.216 3.837 ( -6.657 -3.325 1.770) 7.649 3.888 ( -18.218 -6.063 7.083) 20.465 3.999 ( -7.240 -0.793 4.114) 8.365 4.602 ( 0.338 1.421 -4.571) 4.799 7.173 ( -2.443 -1.646 9.152) 9.614 8.163 ( -5.550 1.483 0.696) 5.787 8.342 ( 1.533 -1.978 -3.123) 4.001 8.466 ( -1.837 2.790 -2.992) 4.484 9.077 ( -5.970 -3.132 4.181) 7.933 9.371 ( -0.529 -1.227 -3.385) 3.639 ======================= Grid point 448 (89/144) ======================= q-point: (-0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( -18.915 -7.588 8.364) 22.030 1.885 ( -19.245 -8.461 13.020) 24.728 2.534 ( -9.515 1.988 -8.001) 12.590 2.943 ( -10.310 -5.163 -11.037) 15.962 3.194 ( -31.155 -5.097 15.937) 35.364 3.558 ( -3.286 1.048 1.693) 3.842 3.770 ( -4.984 -0.186 2.872) 5.755 3.983 ( -0.636 -0.076 -0.748) 0.984 4.662 ( 4.170 2.388 -10.084) 11.170 7.189 ( 5.131 1.077 14.039) 14.986 8.085 ( -4.457 1.022 1.179) 4.722 8.309 ( -1.999 -1.636 -0.931) 2.746 8.440 ( -3.614 -1.098 -6.337) 7.377 8.983 ( -2.253 -0.129 5.910) 6.326 9.340 ( -1.926 -1.169 -4.891) 5.385 ======================= Grid point 453 (90/144) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 3.208 15.764 7.753) 17.858 2.169 ( 3.297 23.417 8.131) 25.007 2.763 ( 10.642 6.083 -10.484) 16.130 3.018 ( -0.471 6.274 -11.366) 12.991 3.544 ( 3.369 4.770 3.619) 6.870 3.747 ( 5.330 15.170 3.825) 16.527 3.867 ( 3.585 3.369 3.861) 6.254 4.023 ( 6.488 5.397 3.803) 9.257 4.655 ( 3.358 -1.595 -5.974) 7.036 7.154 ( 0.197 0.837 9.765) 9.803 8.188 ( 2.855 5.319 1.030) 6.124 8.326 ( 0.799 -0.592 -3.945) 4.068 8.486 ( 0.860 3.037 -2.420) 3.977 9.036 ( 1.413 4.117 4.116) 5.991 9.362 ( 1.250 0.622 -3.281) 3.565 ======================= Grid point 454 (91/144) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 3.547 14.610 3.318) 15.396 2.435 ( 1.568 19.494 3.824) 19.927 2.962 ( 5.047 3.122 -11.331) 12.791 3.137 ( 6.920 8.980 -7.397) 13.537 3.595 ( -1.051 3.715 3.298) 5.078 3.838 ( 0.143 0.328 1.806) 1.841 3.856 ( -2.165 -2.601 0.800) 3.477 4.385 ( 12.679 14.338 5.332) 19.868 4.753 ( 9.009 0.165 -2.172) 9.268 7.210 ( 3.211 3.747 5.895) 7.688 8.244 ( -1.840 0.128 -2.857) 3.401 8.345 ( 2.421 1.963 -1.797) 3.598 8.544 ( 1.172 4.799 0.759) 4.998 9.112 ( 2.080 4.370 2.340) 5.376 9.403 ( 3.122 -0.216 -2.359) 3.919 ======================= Grid point 455 (92/144) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 3.222 12.968 -0.808) 13.387 2.621 ( -0.492 15.781 -0.134) 15.790 3.070 ( 4.553 3.838 -7.297) 9.419 3.371 ( 7.556 7.840 -5.878) 12.374 3.592 ( -4.327 5.269 3.807) 7.809 3.764 ( -3.796 -2.015 1.719) 4.629 3.844 ( 0.797 -1.709 2.299) 2.973 4.615 ( 4.233 2.752 1.200) 5.189 4.981 ( 13.671 1.828 0.160) 13.794 7.331 ( 5.737 3.943 2.765) 7.490 8.154 ( -3.340 -6.565 -4.728) 8.753 8.422 ( -0.461 7.788 0.551) 7.821 8.618 ( 1.299 4.825 1.638) 5.259 9.192 ( 2.599 2.831 2.016) 4.340 9.462 ( 3.465 0.050 -2.576) 4.318 ======================= Grid point 456 (93/144) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( 0.316 10.653 -2.177) 10.878 2.761 ( -0.249 14.054 -4.788) 14.849 3.204 ( 5.196 4.379 -3.566) 7.674 3.473 ( -2.283 -0.532 -0.328) 2.367 3.609 ( 0.226 8.526 -0.172) 8.531 3.692 ( -3.088 0.194 3.599) 4.746 3.847 ( 0.534 0.218 2.369) 2.439 4.651 ( 0.521 -2.022 -0.177) 2.095 5.191 ( 9.724 -3.248 -0.349) 10.258 7.479 ( 6.672 2.663 0.353) 7.193 8.016 ( -3.451 -7.875 -3.957) 9.465 8.476 ( -2.825 8.364 0.588) 8.847 8.678 ( -0.078 4.519 2.186) 5.021 9.254 ( 2.526 0.233 2.090) 3.286 9.516 ( 1.740 0.864 -2.905) 3.495 ======================= Grid point 457 (94/144) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( -2.462 8.122 -4.128) 9.438 2.897 ( -0.183 12.096 -7.127) 14.040 3.277 ( -2.997 0.610 -0.500) 3.099 3.397 ( -3.161 0.214 1.431) 3.477 3.655 ( -2.005 3.179 1.568) 4.072 3.702 ( 2.161 3.189 1.215) 4.040 3.863 ( -0.044 1.681 2.777) 3.246 4.621 ( -0.770 -2.068 -1.016) 2.429 5.240 ( 2.532 -8.601 -0.268) 8.970 7.585 ( 2.371 -0.890 -1.029) 2.734 7.911 ( 1.094 -5.202 -3.036) 6.122 8.492 ( -4.457 7.476 0.431) 8.714 8.700 ( -2.460 3.902 2.488) 5.241 9.285 ( 1.964 -1.731 2.136) 3.378 9.530 ( -1.148 0.610 -3.046) 3.312 ======================= Grid point 459 (95/144) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.715 ( -2.535 5.359 -6.592) 8.866 2.955 ( -5.513 3.784 -3.055) 7.351 3.158 ( -6.093 0.777 -3.519) 7.079 3.319 ( -9.053 1.965 1.516) 9.387 3.671 ( -0.195 2.406 -0.613) 2.490 3.765 ( 2.056 1.668 1.965) 3.297 3.876 ( 0.486 0.200 3.431) 3.471 4.601 ( -0.155 0.061 -0.864) 0.880 5.106 ( -6.397 -10.880 1.108) 12.670 7.515 ( -5.017 -5.091 0.136) 7.149 7.978 ( 7.969 -0.263 -3.706) 8.792 8.470 ( -6.003 6.155 0.485) 8.611 8.673 ( -4.356 2.948 2.355) 5.763 9.289 ( 0.809 -2.486 2.469) 3.596 9.486 ( -3.556 -0.744 -3.353) 4.944 ======================= Grid point 460 (96/144) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( -6.255 -1.789 -9.015) 11.118 2.756 ( -10.507 -3.145 5.822) 12.417 3.105 ( -10.894 -1.000 -2.049) 11.130 3.150 ( -7.132 7.976 -8.788) 13.846 3.669 ( -2.754 1.608 0.914) 3.317 3.810 ( 2.109 0.524 1.481) 2.630 3.887 ( 2.155 -2.649 2.223) 4.075 4.613 ( -0.044 2.124 -0.537) 2.191 4.802 ( -16.105 -8.979 3.585) 18.784 7.359 ( -6.441 -4.249 2.703) 8.176 8.131 ( 8.300 0.694 -4.850) 9.638 8.405 ( -7.356 4.198 0.803) 8.508 8.615 ( -4.987 2.249 1.684) 5.724 9.253 ( -2.223 -3.017 2.951) 4.770 9.410 ( -3.011 -1.195 -3.585) 4.831 ======================= Grid point 461 (97/144) ======================= q-point: (-0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( -15.351 -7.962 2.912) 17.537 2.579 ( -13.945 -5.052 4.073) 15.381 2.887 ( -11.280 4.394 -9.100) 15.145 3.115 ( -4.367 1.184 -11.118) 12.003 3.615 ( -3.842 0.323 2.793) 4.761 3.844 ( 0.783 -0.569 1.773) 2.020 3.897 ( 2.375 -2.949 0.379) 3.805 4.375 ( -24.105 -3.421 6.785) 25.275 4.633 ( -1.145 3.666 -2.109) 4.382 7.221 ( -5.091 -2.034 5.919) 8.068 8.265 ( 5.739 0.080 -5.367) 7.857 8.302 ( -7.586 2.305 0.949) 7.985 8.549 ( -4.470 1.351 0.488) 4.695 9.148 ( -5.382 -2.987 2.788) 6.758 9.373 ( -0.847 -0.063 -2.802) 2.928 ======================= Grid point 469 (98/144) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 1.173 15.347 -1.010) 15.425 2.740 ( 2.752 9.309 1.287) 9.793 3.069 ( 2.455 7.907 -6.557) 10.561 3.292 ( 9.562 5.678 -6.983) 13.131 3.688 ( 1.029 4.654 2.604) 5.431 3.802 ( -2.636 -2.091 1.679) 3.760 3.828 ( -2.158 -0.629 1.926) 2.960 4.609 ( 0.818 5.161 0.994) 5.319 4.786 ( 11.016 5.038 0.855) 12.144 7.307 ( 2.388 5.577 3.104) 6.814 8.144 ( -3.559 -7.323 -5.029) 9.570 8.464 ( 4.870 6.878 1.257) 8.521 8.634 ( 1.981 3.955 1.069) 4.550 9.201 ( 0.123 3.675 2.598) 4.503 9.411 ( 2.675 1.621 -2.988) 4.326 ======================= Grid point 470 (99/144) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( 0.569 13.598 -2.554) 13.847 2.880 ( 2.410 9.160 0.362) 9.479 3.185 ( 2.707 6.965 -5.209) 9.109 3.457 ( 3.511 0.648 -3.261) 4.835 3.693 ( -2.855 1.475 1.124) 3.405 3.775 ( -3.144 3.830 3.941) 6.331 3.824 ( 2.802 1.457 2.026) 3.752 4.633 ( 0.088 -0.001 -0.909) 0.914 4.990 ( 8.845 -1.268 -0.463) 8.948 7.416 ( 4.123 4.429 0.819) 6.106 7.996 ( -3.861 -8.501 -4.277) 10.270 8.593 ( 0.441 8.308 1.294) 8.420 8.703 ( 1.775 3.472 1.254) 4.096 9.226 ( 0.569 0.143 2.568) 2.635 9.489 ( 3.015 2.768 -2.964) 5.053 ======================= Grid point 471 (100/144) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.845 ( -3.239 11.113 -2.392) 11.820 3.015 ( 1.424 10.248 -2.200) 10.578 3.303 ( 2.897 4.712 -2.999) 6.292 3.419 ( -3.245 -4.857 -0.991) 5.925 3.695 ( 0.510 1.649 3.480) 3.885 3.751 ( -2.514 2.321 2.853) 4.455 3.896 ( 0.040 5.148 1.681) 5.415 4.625 ( -1.012 0.408 -2.572) 2.794 5.070 ( 5.958 -8.232 -1.302) 10.245 7.532 ( 4.036 2.698 -0.883) 4.934 7.852 ( -1.995 -7.809 -3.340) 8.725 8.645 ( -3.442 7.758 0.871) 8.532 8.761 ( 0.195 3.379 1.643) 3.762 9.232 ( 1.478 -2.163 2.541) 3.650 9.551 ( 0.559 2.256 -2.814) 3.650 ======================= Grid point 472 (101/144) ======================= q-point: (-0.57 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( -5.740 7.864 -4.111) 10.569 3.091 ( -4.455 4.359 -0.783) 6.282 3.262 ( -5.287 -0.567 -2.947) 6.080 3.402 ( 1.258 0.528 -0.858) 1.611 3.711 ( -0.678 1.409 3.759) 4.071 3.752 ( 0.553 1.722 1.618) 2.427 3.912 ( -2.866 2.878 2.494) 4.766 4.614 ( -1.091 1.580 -3.073) 3.624 5.042 ( 1.426 -9.574 -0.822) 9.714 7.548 ( -3.255 -2.308 -1.013) 4.117 7.836 ( 6.625 -2.012 -3.193) 7.624 8.640 ( -5.375 6.540 0.863) 8.509 8.764 ( -2.912 1.894 1.660) 3.850 9.238 ( 1.874 -2.491 2.554) 4.029 9.546 ( -2.852 0.738 -2.847) 4.097 ======================= Grid point 473 (102/144) ======================= q-point: (-0.50 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.808 ( -6.962 2.409 -7.366) 10.418 2.913 ( -10.961 -4.357 4.544) 12.640 3.210 ( -4.841 0.777 -5.293) 7.215 3.378 ( -6.134 4.170 -2.458) 7.814 3.720 ( 0.180 1.262 0.412) 1.340 3.783 ( 0.872 0.813 2.202) 2.504 3.858 ( -2.985 -2.266 3.607) 5.201 4.624 ( 0.245 1.473 -1.651) 2.226 4.932 ( -5.823 -3.997 0.566) 7.086 7.431 ( -5.798 -2.732 0.739) 6.452 7.981 ( 9.234 0.493 -4.172) 10.145 8.583 ( -7.484 4.198 1.257) 8.672 8.709 ( -4.063 0.214 1.312) 4.275 9.241 ( 0.563 -1.816 2.715) 3.315 9.476 ( -4.755 -0.043 -3.141) 5.699 ======================= Grid point 484 (103/144) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( 5.936 7.902 -5.066) 11.106 3.036 ( 0.284 8.835 3.402) 9.472 3.296 ( 2.705 2.315 -4.102) 5.432 3.415 ( -1.330 -3.706 -1.648) 4.269 3.710 ( -0.523 0.913 3.834) 3.976 3.773 ( -0.395 -1.454 3.405) 3.723 3.943 ( 2.412 5.700 1.033) 6.275 4.651 ( 1.328 2.131 -3.115) 4.001 4.933 ( -0.589 -3.721 -1.715) 4.139 7.514 ( 2.324 5.135 -0.837) 5.698 7.823 ( -3.973 -8.021 -3.412) 9.579 8.735 ( 3.845 4.563 1.369) 6.122 8.763 ( 0.534 2.892 0.888) 3.073 9.206 ( -1.108 -1.554 2.775) 3.368 9.556 ( 1.919 3.002 -2.713) 4.478 ======================= Grid point 485 (104/144) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( -6.257 9.213 -1.147) 11.196 3.167 ( 2.001 3.872 -0.168) 4.362 3.286 ( -0.073 -7.050 -2.394) 7.445 3.372 ( 0.263 1.636 -2.457) 2.964 3.721 ( -0.135 1.003 4.724) 4.831 3.752 ( 0.358 -1.107 4.174) 4.334 4.002 ( -1.761 3.419 0.252) 3.854 4.690 ( -3.149 5.609 -3.784) 7.463 4.884 ( 4.523 -8.781 -2.564) 10.205 7.593 ( -1.330 3.079 -1.817) 3.814 7.713 ( 2.550 -5.201 -2.722) 6.400 8.772 ( -2.695 4.142 0.872) 5.018 8.807 ( -0.150 0.756 1.096) 1.339 9.185 ( 1.048 -1.736 3.013) 3.632 9.590 ( -0.709 1.157 -2.603) 2.935 ======================= Grid point 633 (105/144) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 0.000 0.000 8.773) 8.773 1.270 ( 0.000 -0.000 8.773) 8.773 2.186 ( 0.000 0.000 -4.209) 4.209 2.186 ( 0.000 0.000 -4.209) 4.209 2.917 ( -0.000 0.000 30.448) 30.448 3.538 ( 0.000 0.000 0.385) 0.385 3.538 ( 0.000 0.000 0.385) 0.385 3.938 ( -0.000 0.000 -11.160) 11.160 4.522 ( -0.000 0.000 -12.374) 12.374 8.014 ( 0.000 -0.000 0.797) 0.797 8.014 ( 0.000 0.000 0.797) 0.797 8.229 ( 0.000 0.000 -0.099) 0.099 8.229 ( 0.000 -0.000 -0.099) 0.099 8.745 ( -0.000 0.000 -0.193) 0.193 9.247 ( 0.000 0.000 2.221) 2.221 ======================= Grid point 634 (106/144) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 7.464 4.309 12.168) 14.911 1.577 ( 19.620 11.328 4.636) 23.125 2.237 ( 5.015 2.896 -1.006) 5.878 2.278 ( 5.996 3.462 -6.199) 9.293 2.966 ( 4.889 2.823 24.305) 24.952 3.540 ( 0.110 0.063 0.280) 0.308 3.628 ( 7.244 4.182 1.750) 8.546 3.908 ( -1.659 -0.958 -9.154) 9.352 4.502 ( -1.492 -0.861 -11.855) 11.980 7.941 ( -14.393 -8.310 7.502) 18.234 8.027 ( 0.939 0.542 0.535) 1.210 8.098 ( 2.608 1.506 -4.145) 5.123 8.241 ( 1.249 0.721 0.170) 1.453 8.925 ( 10.073 5.816 -0.911) 11.667 9.214 ( -2.467 -1.424 1.186) 3.085 ======================= Grid point 635 (107/144) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 13.643 7.877 12.384) 20.038 1.991 ( 12.504 7.219 8.498) 16.754 2.392 ( 7.866 4.541 -2.816) 9.509 2.449 ( 8.130 4.694 -7.129) 11.788 3.199 ( 15.612 9.014 12.745) 22.078 3.544 ( 0.287 0.165 0.311) 0.454 3.833 ( 8.970 5.179 3.776) 11.025 3.906 ( 2.009 1.160 -5.910) 6.349 4.471 ( -0.505 -0.292 -10.718) 10.734 7.588 ( -13.037 -7.527 6.658) 16.461 8.058 ( 1.656 0.956 0.379) 1.950 8.213 ( 5.045 2.913 -2.344) 6.279 8.288 ( 2.665 1.539 0.258) 3.088 9.101 ( 2.132 1.231 4.915) 5.497 9.178 ( 2.592 1.497 -5.132) 5.941 ======================= Grid point 636 (108/144) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 13.847 7.995 11.522) 19.709 2.160 ( 3.731 2.154 13.256) 13.938 2.583 ( 7.897 4.560 -7.598) 11.870 2.650 ( 9.003 5.198 -7.842) 13.022 3.553 ( 0.427 0.246 0.749) 0.896 3.635 ( 17.716 10.229 5.512) 21.187 3.935 ( 0.989 0.571 0.426) 1.219 4.068 ( 10.344 5.972 1.311) 12.015 4.520 ( 5.411 3.124 -9.464) 11.340 7.367 ( -5.482 -3.165 5.752) 8.553 8.104 ( 2.283 1.318 0.344) 2.659 8.294 ( 1.405 0.811 -3.126) 3.522 8.365 ( 3.784 2.185 0.185) 4.374 9.095 ( 0.295 0.170 3.597) 3.613 9.296 ( 4.959 2.863 -3.352) 6.635 ======================= Grid point 637 (109/144) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 9.065 5.234 9.531) 14.157 2.234 ( 3.293 1.901 10.965) 11.606 2.767 ( 8.004 4.621 -6.146) 11.099 2.878 ( 10.434 6.024 -8.013) 14.470 3.560 ( 0.094 0.054 1.803) 1.806 3.845 ( 0.078 0.045 1.067) 1.071 3.946 ( 0.701 0.405 1.974) 2.133 4.389 ( 14.805 8.548 2.621) 17.295 4.727 ( 11.944 6.896 -7.744) 15.817 7.324 ( 1.354 0.781 4.380) 4.651 8.163 ( 2.667 1.540 0.351) 3.099 8.275 ( -2.745 -1.585 -3.840) 4.979 8.460 ( 4.197 2.423 0.159) 4.849 9.139 ( 3.203 1.849 3.423) 5.040 9.393 ( 3.259 1.881 -3.041) 4.838 ======================= Grid point 638 (110/144) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 4.130 2.384 6.331) 7.926 2.350 ( 3.991 2.304 5.772) 7.386 2.966 ( 8.831 5.098 -3.190) 10.684 3.131 ( 10.610 6.126 -7.056) 14.138 3.551 ( -1.057 -0.610 3.317) 3.535 3.787 ( -3.322 -1.918 1.327) 4.059 3.937 ( -1.406 -0.812 2.164) 2.706 4.638 ( 6.094 3.518 -0.572) 7.060 5.053 ( 14.113 8.148 -3.904) 16.757 7.406 ( 5.119 2.956 2.932) 6.598 8.182 ( -4.833 -2.790 -3.827) 6.767 8.225 ( 2.508 1.448 0.316) 2.914 8.554 ( 3.590 2.073 0.363) 4.161 9.229 ( 4.098 2.366 3.411) 5.833 9.449 ( 1.515 0.875 -3.372) 3.799 ======================= Grid point 639 (111/144) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 1.800 1.039 1.731) 2.705 2.417 ( 3.602 2.079 0.391) 4.177 3.164 ( 7.260 4.191 -0.870) 8.428 3.357 ( 8.245 4.760 -6.075) 11.293 3.504 ( -3.046 -1.759 4.842) 5.985 3.719 ( -2.084 -1.203 1.841) 3.030 3.900 ( -1.336 -0.771 1.903) 2.450 4.707 ( 0.457 0.264 -1.272) 1.377 5.322 ( 7.991 4.613 -1.714) 9.385 7.537 ( 5.397 3.116 1.444) 6.397 8.063 ( -4.857 -2.804 -3.013) 6.367 8.275 ( 1.596 0.922 0.193) 1.853 8.621 ( 1.972 1.138 0.815) 2.418 9.318 ( 3.250 1.877 3.161) 4.907 9.466 ( -0.068 -0.039 -3.546) 3.546 ======================= Grid point 640 (112/144) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 1.539 0.888 -1.926) 2.621 2.488 ( 2.414 1.393 -5.293) 5.982 3.261 ( 0.070 0.040 -0.331) 0.340 3.400 ( -5.776 -3.335 5.764) 8.815 3.513 ( 4.872 2.813 -4.858) 7.433 3.703 ( 0.774 0.447 0.975) 1.323 3.887 ( 0.478 0.276 1.159) 1.284 4.690 ( -1.315 -0.759 0.744) 1.691 5.409 ( -0.819 -0.473 -0.101) 0.951 7.623 ( 0.844 0.488 -0.448) 1.073 7.984 ( -0.952 -0.550 -1.151) 1.592 8.296 ( 0.092 0.053 -0.005) 0.106 8.642 ( -0.232 -0.134 1.363) 1.390 9.375 ( 1.606 0.927 2.884) 3.429 9.447 ( -1.508 -0.871 -3.559) 3.962 ======================= Grid point 642 (113/144) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 1.324 0.765 -5.182) 5.403 2.531 ( 1.181 0.682 -10.215) 10.306 3.163 ( -7.723 -4.459 -0.475) 8.931 3.226 ( -9.028 -5.213 6.628) 12.353 3.590 ( 1.782 1.029 -3.538) 4.093 3.744 ( 2.407 1.389 -0.476) 2.819 3.921 ( 2.082 1.202 0.043) 2.404 4.659 ( -1.388 -0.801 2.957) 3.364 5.281 ( -10.039 -5.796 2.257) 11.809 7.563 ( -5.038 -2.909 -0.849) 5.879 8.033 ( 4.383 2.531 -0.346) 5.073 8.279 ( -1.463 -0.845 -0.194) 1.700 8.611 ( -2.323 -1.341 1.762) 3.209 9.393 ( -2.980 -1.720 -2.388) 4.188 9.395 ( 0.008 0.004 1.568) 1.568 ======================= Grid point 643 (114/144) ======================= q-point: (-0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( -0.674 -0.389 -8.375) 8.411 2.529 ( -2.112 -1.219 -12.511) 12.746 2.948 ( -9.034 -5.216 -1.423) 10.528 2.978 ( -11.875 -6.856 7.797) 15.774 3.604 ( -0.371 -0.214 -1.842) 1.892 3.808 ( 2.898 1.673 -0.595) 3.399 3.967 ( 1.498 0.865 -0.716) 1.872 4.605 ( -3.915 -2.260 2.274) 5.060 4.949 ( -17.425 -10.060 5.840) 20.951 7.432 ( -5.405 -3.121 0.789) 6.291 8.152 ( 5.238 3.024 -1.304) 6.188 8.231 ( -2.511 -1.450 -0.229) 2.909 8.539 ( -3.647 -2.105 1.778) 4.571 9.302 ( -4.548 -2.626 -2.716) 5.913 9.386 ( -0.929 -0.536 1.922) 2.201 ======================= Grid point 644 (115/144) ======================= q-point: (-0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( -8.993 -5.192 -2.967) 10.800 2.417 ( -7.486 -4.322 -11.170) 14.124 2.697 ( -10.722 -6.190 9.541) 15.630 2.800 ( -3.569 -2.061 -10.095) 10.904 3.583 ( -1.199 -0.692 -0.371) 1.433 3.861 ( 0.605 0.350 -0.396) 0.803 3.976 ( -1.026 -0.593 -0.886) 1.480 4.367 ( -19.249 -11.113 6.234) 23.084 4.593 ( -8.443 -4.874 3.128) 10.238 7.339 ( -1.904 -1.099 3.127) 3.822 8.167 ( -2.833 -1.635 0.014) 3.271 8.262 ( 3.690 2.131 -2.785) 5.090 8.448 ( -3.925 -2.266 1.306) 4.716 9.190 ( -4.549 -2.626 -0.571) 5.283 9.351 ( -2.106 -1.216 0.155) 2.436 ======================= Grid point 645 (116/144) ======================= q-point: (-0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -15.416 -8.900 -6.261) 18.869 2.153 ( -11.059 -6.385 8.570) 15.379 2.500 ( -6.963 -4.020 4.807) 9.368 2.726 ( -3.999 -2.309 -15.846) 16.505 3.556 ( -0.939 -0.542 0.393) 1.153 3.677 ( -19.898 -11.488 3.339) 23.218 3.889 ( -6.226 -3.595 5.843) 9.265 4.014 ( -4.649 -2.684 3.482) 6.399 4.471 ( -2.786 -1.609 -4.784) 5.765 7.366 ( 4.669 2.696 5.861) 7.964 8.103 ( -2.514 -1.451 0.483) 2.943 8.307 ( -0.232 -0.134 -4.408) 4.416 8.361 ( -3.377 -1.950 0.527) 3.935 9.107 ( -2.191 -1.265 3.020) 3.940 9.284 ( -3.515 -2.029 -2.761) 4.908 ======================= Grid point 646 (117/144) ======================= q-point: (-0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -15.469 -8.931 -1.785) 17.951 1.861 ( -14.509 -8.377 13.806) 21.709 2.341 ( -6.489 -3.746 1.492) 7.640 2.565 ( -9.973 -5.758 -12.704) 17.147 3.205 ( -15.971 -9.221 14.438) 23.421 3.541 ( -0.369 -0.213 0.557) 0.701 3.750 ( -5.597 -3.232 4.711) 7.998 3.932 ( -3.112 -1.797 -3.588) 5.078 4.459 ( 1.317 0.760 -9.399) 9.521 7.568 ( 12.321 7.114 8.246) 16.444 8.052 ( -1.753 -1.012 0.892) 2.212 8.246 ( -4.565 -2.636 -5.206) 7.409 8.292 ( -2.444 -1.411 -0.119) 2.825 9.071 ( -2.675 -1.544 5.174) 6.026 9.202 ( -2.123 -1.226 -4.792) 5.383 ======================= Grid point 647 (118/144) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -11.017 -6.361 3.048) 13.081 1.474 ( -16.344 -9.436 12.642) 22.715 2.215 ( -3.700 -2.136 -1.259) 4.454 2.316 ( -9.195 -5.309 -6.934) 12.681 2.968 ( -5.106 -2.948 24.767) 25.459 3.537 ( -0.030 -0.017 0.494) 0.495 3.615 ( -5.545 -3.202 1.907) 6.681 3.910 ( 1.283 0.741 -8.917) 9.039 4.501 ( 1.671 0.965 -11.692) 11.850 7.910 ( 14.465 8.351 8.402) 18.697 8.022 ( -0.798 -0.461 0.989) 1.351 8.134 ( -3.070 -1.772 -5.497) 6.541 8.247 ( -1.368 -0.790 -0.304) 1.609 8.917 ( -9.365 -5.407 -0.216) 10.816 9.218 ( 1.993 1.151 0.848) 2.453 ======================= Grid point 649 (119/144) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 3.084 18.240 9.415) 20.757 1.835 ( 13.629 12.249 6.026) 19.290 2.314 ( 4.793 5.470 1.170) 7.366 2.460 ( 2.483 11.973 -9.674) 15.592 3.111 ( 6.912 12.345 16.405) 21.663 3.545 ( 0.466 0.644 0.140) 0.807 3.743 ( 6.436 5.900 4.054) 9.627 3.904 ( 0.070 1.660 -6.115) 6.336 4.472 ( -0.624 -1.712 -10.613) 10.768 7.661 ( -7.422 -14.886 7.717) 18.336 8.055 ( 1.613 1.957 0.802) 2.660 8.182 ( 0.914 4.650 -3.715) 6.022 8.286 ( 1.637 3.571 -0.217) 3.934 9.059 ( 4.150 4.883 2.870) 7.022 9.184 ( -1.083 -0.137 -2.851) 3.053 ======================= Grid point 650 (120/144) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 7.109 17.924 10.877) 22.138 2.113 ( 7.184 6.280 8.585) 12.835 2.481 ( 7.838 5.173 -2.051) 9.613 2.620 ( 3.368 8.975 -10.875) 14.497 3.469 ( 14.553 15.951 8.252) 23.115 3.566 ( 0.382 2.656 -0.103) 2.686 3.902 ( 4.158 1.456 2.640) 5.136 3.974 ( 5.848 5.330 -0.843) 7.957 4.473 ( 2.280 0.980 -9.249) 9.576 7.419 ( -5.888 -7.550 6.299) 11.461 8.109 ( 1.037 3.845 0.366) 3.999 8.247 ( 2.905 0.627 -2.677) 4.000 8.365 ( 1.827 5.114 -0.228) 5.435 9.093 ( -0.222 -0.676 4.047) 4.110 9.243 ( 3.983 3.533 -3.962) 6.636 ======================= Grid point 651 (121/144) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 5.493 8.940 8.558) 13.540 2.277 ( 2.266 12.479 11.855) 17.361 2.676 ( 7.795 4.704 -6.499) 11.186 2.792 ( 7.441 8.006 -8.879) 14.082 3.581 ( -0.565 2.484 1.324) 2.870 3.814 ( 6.248 5.615 2.219) 8.688 3.925 ( 0.368 -1.536 1.044) 1.894 4.232 ( 13.698 10.818 3.385) 17.779 4.596 ( 8.647 4.043 -7.952) 12.424 7.315 ( -0.709 -1.539 4.820) 5.109 8.165 ( 0.506 4.103 0.162) 4.138 8.279 ( 0.818 -1.288 -3.296) 3.632 8.449 ( 1.872 5.224 0.190) 5.553 9.109 ( 1.923 1.449 3.109) 3.932 9.341 ( 4.044 1.338 -2.814) 5.105 ======================= Grid point 652 (122/144) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 3.858 5.477 5.217) 8.491 2.427 ( -1.229 13.223 9.732) 16.465 2.858 ( 8.272 4.323 -4.884) 10.534 3.041 ( 9.518 9.731 -7.473) 15.529 3.586 ( -1.815 2.374 2.406) 3.836 3.827 ( -2.914 -1.417 1.060) 3.409 3.929 ( 0.831 -1.917 1.946) 2.855 4.550 ( 8.883 6.387 1.318) 11.019 4.859 ( 15.038 5.791 -5.409) 16.998 7.348 ( 3.840 1.568 3.384) 5.354 8.176 ( -1.263 -3.015 -2.121) 3.897 8.279 ( -1.214 4.719 -1.339) 5.053 8.539 ( 2.304 4.916 0.382) 5.442 9.184 ( 3.713 2.680 3.295) 5.641 9.411 ( 3.138 -0.123 -3.133) 4.436 ======================= Grid point 653 (123/144) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 2.893 6.345 1.076) 7.056 2.499 ( -3.815 10.455 5.353) 12.350 3.059 ( 9.032 4.261 -2.127) 10.211 3.293 ( 7.505 8.951 -6.114) 13.185 3.560 ( -3.417 1.486 3.702) 5.253 3.756 ( -3.162 -0.952 1.898) 3.809 3.908 ( -0.625 -1.580 1.951) 2.587 4.675 ( 2.812 -0.086 -1.212) 3.063 5.170 ( 13.092 2.978 -2.542) 13.665 7.459 ( 6.020 2.130 2.036) 6.703 8.082 ( -3.081 -5.986 -3.083) 7.404 8.321 ( -1.441 6.781 -0.049) 6.933 8.621 ( 1.399 4.192 0.638) 4.465 9.277 ( 3.571 2.322 3.380) 5.438 9.450 ( 1.680 -0.557 -3.567) 3.982 ======================= Grid point 654 (124/144) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 0.047 5.330 -1.541) 5.549 2.529 ( -3.127 10.024 -0.912) 10.540 3.228 ( 4.760 2.426 -0.573) 5.373 3.449 ( 0.899 0.680 -1.355) 1.763 3.519 ( -2.038 5.845 1.111) 6.289 3.710 ( -1.245 0.350 1.856) 2.262 3.889 ( -0.341 -0.077 1.520) 1.559 4.680 ( 0.257 -2.812 -0.605) 2.888 5.346 ( 6.052 -2.373 -0.995) 6.577 7.577 ( 4.641 0.730 0.493) 4.723 7.973 ( -1.681 -5.417 -2.107) 6.051 8.354 ( -2.507 6.084 0.081) 6.581 8.667 ( -0.559 3.137 1.053) 3.356 9.347 ( 2.410 0.667 3.020) 3.921 9.458 ( -0.261 -0.289 -3.516) 3.537 ======================= Grid point 655 (125/144) ======================= q-point: (-0.50 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( -2.361 3.604 -3.301) 5.428 2.601 ( -1.735 10.064 -7.085) 12.429 3.223 ( -4.844 -3.455 0.192) 5.953 3.366 ( -7.625 -0.277 4.787) 9.007 3.582 ( 1.069 3.523 -3.296) 4.942 3.729 ( 1.431 2.262 -0.013) 2.677 3.900 ( 1.120 0.766 0.616) 1.490 4.653 ( 0.220 -2.514 1.712) 3.049 5.327 ( -2.688 -7.354 0.844) 7.876 7.593 ( -1.856 -3.185 -0.968) 3.811 7.956 ( 4.319 -1.695 -0.552) 4.673 8.354 ( -3.940 5.095 0.048) 6.441 8.663 ( -2.831 1.984 1.437) 3.744 9.377 ( 1.297 -0.978 2.367) 2.870 9.430 ( -2.508 -0.622 -3.049) 3.997 ======================= Grid point 656 (126/144) ======================= q-point: (-0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( -1.953 0.856 -7.544) 7.839 2.654 ( -4.148 9.506 -9.430) 14.018 3.036 ( -8.957 -6.533 0.684) 11.107 3.174 ( -13.075 -1.320 5.049) 14.078 3.620 ( -0.122 1.999 -2.179) 2.960 3.784 ( 1.958 2.309 -0.690) 3.105 3.934 ( 2.117 -0.225 -0.393) 2.165 4.631 ( -0.955 -1.495 2.605) 3.151 5.105 ( -11.682 -10.818 3.619) 16.327 7.484 ( -4.799 -4.464 -0.106) 6.555 8.057 ( 6.758 0.235 -0.930) 6.826 8.320 ( -5.158 4.214 0.079) 6.660 8.611 ( -4.641 1.155 1.543) 5.026 9.355 ( -4.325 -1.944 -3.283) 5.767 9.378 ( 0.392 -1.724 2.534) 3.090 ======================= Grid point 657 (127/144) ======================= q-point: (-0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( -4.570 -3.256 -9.105) 10.696 2.618 ( -9.557 5.864 -6.976) 13.205 2.827 ( -9.087 -4.061 0.521) 9.967 2.906 ( -12.138 -2.480 1.747) 12.511 3.617 ( -2.022 1.494 -0.608) 2.587 3.843 ( 2.216 1.552 -0.399) 2.735 3.957 ( 1.375 -1.998 -0.716) 2.529 4.555 ( -8.203 -2.212 0.758) 8.530 4.727 ( -15.566 -10.658 6.924) 20.096 7.366 ( -3.522 -3.033 1.852) 5.003 8.169 ( 4.821 0.107 -2.041) 5.236 8.266 ( -4.594 3.066 0.266) 5.529 8.531 ( -5.474 1.071 1.150) 5.695 9.245 ( -4.970 -2.925 -1.550) 5.972 9.358 ( -0.587 -1.894 0.956) 2.201 ======================= Grid point 658 (128/144) ======================= q-point: (-0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( -8.759 -5.376 0.163) 10.278 2.406 ( -19.332 0.086 -5.013) 19.971 2.597 ( -8.104 -3.315 7.542) 11.556 2.783 ( -4.368 -0.293 -13.225) 13.931 3.588 ( -2.519 0.912 0.694) 2.767 3.845 ( -5.369 -2.233 -0.706) 5.858 3.938 ( -0.949 -2.396 -0.040) 2.577 4.178 ( -20.386 -5.953 9.047) 23.084 4.522 ( -4.936 -1.961 -1.871) 5.631 7.322 ( 1.223 -0.561 4.243) 4.451 8.170 ( -4.492 1.748 -0.137) 4.822 8.267 ( 2.150 -1.439 -2.305) 3.465 8.448 ( -5.259 1.567 0.128) 5.489 9.139 ( -3.460 -2.288 1.032) 4.275 9.316 ( -2.187 -1.767 -1.114) 3.024 ======================= Grid point 659 (129/144) ======================= q-point: (-0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -19.135 -7.343 6.737) 21.574 2.061 ( -12.840 0.236 2.708) 13.125 2.447 ( -7.643 -0.826 3.033) 8.264 2.674 ( -7.177 -2.936 -14.454) 16.402 3.473 ( -19.918 -5.178 8.543) 22.282 3.576 ( -5.009 0.161 -0.428) 5.030 3.852 ( -6.373 0.583 5.573) 8.486 3.973 ( -3.993 -1.483 -0.406) 4.279 4.457 ( -1.160 0.145 -7.535) 7.626 7.414 ( 8.897 1.589 6.652) 11.222 8.105 ( -4.075 1.125 0.639) 4.275 8.255 ( -1.071 -2.743 -3.175) 4.330 8.371 ( -5.175 0.703 -0.941) 5.307 9.091 ( -0.593 -0.207 4.282) 4.328 9.244 ( -3.993 -1.517 -3.990) 5.845 ======================= Grid point 664 (130/144) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 1.754 9.814 5.669) 11.468 2.372 ( 6.859 19.907 5.476) 21.756 2.592 ( 6.513 5.329 -1.254) 8.508 2.775 ( 3.319 6.316 -12.053) 14.006 3.604 ( 1.716 2.808 1.726) 3.716 3.792 ( 4.054 9.949 0.925) 10.783 3.912 ( -0.355 -0.543 0.808) 1.036 4.142 ( 10.051 13.599 5.732) 17.855 4.520 ( 4.045 3.376 -5.757) 7.804 7.315 ( -1.545 -2.365 4.792) 5.563 8.205 ( 2.312 5.444 0.591) 5.944 8.239 ( 0.226 -1.629 -3.121) 3.528 8.469 ( 2.572 4.784 -0.100) 5.432 9.106 ( 0.462 2.290 2.286) 3.269 9.300 ( 1.934 2.025 -2.181) 3.549 ======================= Grid point 665 (131/144) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 2.306 8.935 2.292) 9.508 2.614 ( -0.834 16.899 11.182) 20.280 2.776 ( 6.574 5.815 -6.009) 10.637 2.967 ( 10.103 8.984 -8.994) 16.238 3.649 ( -0.723 3.976 1.655) 4.367 3.858 ( -1.678 -0.479 0.684) 1.874 3.882 ( 0.999 -2.205 1.187) 2.697 4.482 ( 8.654 12.073 4.044) 15.395 4.673 ( 10.527 3.600 -5.330) 12.337 7.312 ( 1.636 1.238 3.299) 3.885 8.175 ( -2.382 -3.898 -2.574) 5.244 8.331 ( 2.496 6.777 -0.263) 7.227 8.558 ( 1.915 5.144 0.434) 5.506 9.163 ( 2.220 3.929 2.424) 5.122 9.351 ( 2.795 -0.227 -2.417) 3.702 ======================= Grid point 666 (132/144) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 2.298 10.117 0.510) 10.387 2.718 ( -4.808 14.181 7.639) 16.810 2.952 ( 7.747 5.291 -3.999) 10.198 3.248 ( 9.012 9.651 -5.980) 14.496 3.650 ( -3.530 3.588 1.943) 5.396 3.804 ( -2.733 -0.272 1.866) 3.320 3.882 ( 1.267 -2.223 1.528) 2.980 4.629 ( 2.378 1.343 -0.002) 2.731 4.951 ( 13.977 2.860 -2.813) 14.541 7.385 ( 4.357 2.105 2.096) 5.273 8.072 ( -3.140 -6.442 -2.813) 7.699 8.428 ( -0.685 8.766 -0.039) 8.793 8.642 ( 1.801 4.770 0.651) 5.140 9.248 ( 2.659 3.325 3.409) 5.454 9.398 ( 3.167 -0.554 -3.522) 4.769 ======================= Grid point 667 (133/144) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 0.286 10.121 -1.494) 10.235 2.751 ( -6.700 13.512 3.082) 15.393 3.150 ( 7.902 4.786 -1.661) 9.387 3.431 ( 2.883 2.740 -3.095) 5.040 3.626 ( -2.615 5.473 1.354) 6.215 3.759 ( -3.167 1.457 2.597) 4.347 3.888 ( 0.662 0.026 1.685) 1.811 4.638 ( 0.412 -3.065 -1.180) 3.310 5.166 ( 10.156 -3.364 -1.725) 10.837 7.494 ( 5.381 1.359 0.978) 5.636 7.946 ( -2.706 -7.207 -2.470) 8.085 8.483 ( -3.027 8.694 0.102) 9.207 8.711 ( 0.420 4.323 0.839) 4.424 9.309 ( 2.160 0.190 3.094) 3.778 9.449 ( 1.796 1.130 -3.364) 3.977 ======================= Grid point 668 (134/144) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( -4.285 7.608 -1.807) 8.917 2.788 ( -4.761 14.226 -2.942) 15.287 3.266 ( -0.968 0.837 -0.400) 1.341 3.423 ( -0.450 -2.053 0.833) 2.261 3.660 ( -3.434 6.137 -0.210) 7.036 3.739 ( 0.030 2.556 1.329) 2.881 3.903 ( -0.070 1.500 0.995) 1.801 4.609 ( 0.775 -3.432 -0.237) 3.526 5.231 ( 3.953 -8.516 -0.390) 9.397 7.569 ( 1.654 -1.407 -0.433) 2.215 7.864 ( 1.933 -4.843 -1.271) 5.367 8.500 ( -4.612 7.818 0.230) 9.080 8.737 ( -2.025 3.393 1.002) 4.076 9.334 ( 1.799 -1.844 2.127) 3.340 9.468 ( -1.317 1.131 -2.525) 3.064 ======================= Grid point 670 (135/144) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( -6.038 4.973 -4.067) 8.816 2.850 ( -4.733 12.827 -5.947) 14.910 3.133 ( -8.639 -5.089 0.102) 10.027 3.366 ( -7.630 -0.149 2.996) 8.199 3.653 ( -1.244 3.560 -1.161) 3.946 3.786 ( 1.047 2.696 -0.037) 2.893 3.910 ( -0.094 0.023 -0.052) 0.109 4.608 ( 1.626 -1.337 1.378) 2.516 5.132 ( -3.904 -10.821 1.501) 11.601 7.511 ( -3.508 -4.272 -0.585) 5.558 7.928 ( 7.245 -0.939 -0.881) 7.358 8.480 ( -6.108 6.761 0.406) 9.120 8.709 ( -4.152 2.070 1.019) 4.750 9.340 ( 1.367 -2.333 1.639) 3.162 9.420 ( -4.336 -0.474 -2.132) 4.855 ======================= Grid point 671 (136/144) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -6.724 0.867 -6.999) 9.744 2.835 ( -8.778 4.054 0.344) 9.675 2.950 ( -6.724 1.334 -6.802) 9.657 3.143 ( -15.667 -1.904 3.696) 16.209 3.674 ( -1.283 3.180 -0.430) 3.456 3.826 ( 1.285 1.468 -0.106) 1.954 3.904 ( 1.206 -2.691 -0.396) 2.976 4.618 ( -0.661 0.553 0.755) 1.146 4.880 ( -12.377 -9.813 3.850) 16.258 7.400 ( -4.025 -3.360 0.843) 5.311 8.059 ( 7.364 0.114 -1.715) 7.562 8.420 ( -7.417 4.905 0.647) 8.915 8.641 ( -5.168 1.244 0.757) 5.369 9.312 ( -5.344 -2.525 0.592) 5.941 9.339 ( 0.185 -1.316 -1.084) 1.715 ======================= Grid point 672 (137/144) ======================= q-point: (-0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -8.585 -3.531 -3.355) 9.871 2.699 ( -7.450 1.305 2.537) 7.977 2.790 ( -20.837 -2.651 2.945) 21.210 2.880 ( -6.096 2.355 -10.756) 12.585 3.656 ( -3.362 1.709 0.949) 3.889 3.864 ( 1.172 0.410 0.230) 1.263 3.898 ( 1.468 -2.997 -0.348) 3.355 4.507 ( -20.025 -3.269 4.510) 20.785 4.591 ( -3.862 -0.392 -0.577) 3.924 7.319 ( -1.995 -1.422 2.756) 3.688 8.174 ( 5.200 0.236 -2.658) 5.845 8.321 ( -7.562 1.981 0.755) 7.853 8.559 ( -5.399 1.006 0.340) 5.502 9.189 ( -5.046 -2.319 0.546) 5.580 9.328 ( -0.655 -0.484 -0.820) 1.156 ======================= Grid point 680 (138/144) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 3.169 10.408 -2.866) 11.251 2.837 ( 3.804 7.073 5.105) 9.516 2.971 ( 0.292 9.955 -2.936) 10.383 3.161 ( 11.655 10.490 -4.762) 16.388 3.720 ( 0.704 1.870 0.703) 2.118 3.836 ( -0.664 -0.265 1.250) 1.441 3.851 ( -1.532 -0.705 0.374) 1.727 4.631 ( 0.051 1.495 0.766) 1.680 4.789 ( 8.283 8.271 -0.177) 11.707 7.360 ( 1.490 3.323 1.654) 4.000 8.063 ( -3.452 -6.628 -2.371) 7.840 8.484 ( 4.684 7.401 0.590) 8.779 8.650 ( 2.104 3.916 0.413) 4.464 9.261 ( 0.607 4.850 3.035) 5.753 9.344 ( 2.252 0.309 -3.269) 3.982 ======================= Grid point 681 (139/144) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 2.176 12.250 -1.994) 12.600 2.958 ( -0.303 8.913 5.827) 10.653 3.088 ( 3.752 7.708 -4.326) 9.602 3.394 ( 5.101 3.754 -2.691) 6.882 3.711 ( -2.095 2.587 0.676) 3.397 3.823 ( -1.384 0.154 0.671) 1.546 3.871 ( 1.769 3.197 2.448) 4.399 4.621 ( -0.960 -1.438 -0.524) 1.807 4.966 ( 7.795 -1.497 -1.475) 8.073 7.435 ( 3.296 2.796 0.817) 4.398 7.925 ( -3.611 -7.693 -2.218) 8.783 8.611 ( -0.194 8.649 0.316) 8.657 8.724 ( 2.419 3.146 0.659) 4.023 9.284 ( 0.274 -0.380 2.756) 2.795 9.425 ( 3.292 3.528 -2.917) 5.639 ======================= Grid point 682 (140/144) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( -2.957 11.658 -1.743) 12.153 3.013 ( -4.091 11.290 1.634) 12.119 3.249 ( 5.794 4.611 -1.988) 7.667 3.402 ( -1.947 -4.652 -0.655) 5.086 3.740 ( 0.315 4.406 1.200) 4.578 3.799 ( -2.596 1.614 1.230) 3.295 3.930 ( 0.145 4.048 1.523) 4.328 4.583 ( -1.168 -1.240 -1.448) 2.236 5.039 ( 6.650 -8.728 -1.304) 11.050 7.522 ( 3.255 1.617 -0.028) 3.634 7.797 ( -1.360 -7.082 -1.735) 7.418 8.657 ( -3.574 7.877 0.251) 8.654 8.787 ( 0.512 2.937 0.740) 3.072 9.283 ( 1.291 -2.235 1.961) 3.241 9.496 ( 0.529 2.844 -2.060) 3.552 ======================= Grid point 683 (141/144) ======================= q-point: (-0.57 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( -8.224 8.119 -1.677) 11.678 3.059 ( -4.285 11.050 -2.316) 12.076 3.229 ( -7.462 -4.600 -0.196) 8.768 3.394 ( 3.246 -0.470 0.059) 3.280 3.750 ( -4.375 3.016 0.243) 5.319 3.790 ( 0.789 1.529 1.829) 2.511 3.946 ( -2.211 2.250 0.353) 3.174 4.573 ( 0.732 0.554 -0.720) 1.166 5.028 ( 3.148 -10.231 -0.255) 10.707 7.530 ( -2.504 -2.076 -0.699) 3.327 7.790 ( 6.281 -2.295 -1.052) 6.769 8.654 ( -5.239 6.884 0.491) 8.665 8.788 ( -2.721 1.200 0.599) 3.033 9.287 ( 1.780 -2.337 1.679) 3.383 9.492 ( -3.170 1.049 -1.815) 3.800 ======================= Grid point 684 (142/144) ======================= q-point: (-0.50 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.689 ( -10.065 3.020 -3.636) 11.120 3.003 ( -9.118 -2.011 4.183) 10.231 3.088 ( -5.501 3.775 -6.493) 9.310 3.359 ( -7.883 0.080 0.530) 7.901 3.721 ( -1.297 2.430 -0.232) 2.765 3.817 ( 1.185 0.406 1.072) 1.649 3.898 ( -3.362 -1.183 0.214) 3.570 4.611 ( 1.830 1.239 0.194) 2.218 4.943 ( -3.601 -5.791 0.684) 6.854 7.442 ( -4.001 -2.122 0.190) 4.533 7.918 ( 8.416 -0.050 -1.587) 8.565 8.605 ( -7.417 4.685 0.786) 8.808 8.727 ( -4.018 -0.509 0.379) 4.067 9.296 ( 1.358 -1.579 2.092) 2.952 9.413 ( -5.812 -0.022 -2.330) 6.262 ======================= Grid point 695 (143/144) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( 6.119 9.805 -2.005) 11.730 3.115 ( 0.341 7.309 4.087) 8.380 3.209 ( 4.200 2.962 -4.264) 6.678 3.392 ( -1.520 -3.181 -0.592) 3.575 3.773 ( 0.512 2.925 2.020) 3.592 3.811 ( 0.901 -0.598 0.482) 1.184 3.966 ( 1.542 4.129 0.797) 4.479 4.605 ( 0.627 0.564 -1.187) 1.456 4.899 ( -1.922 -4.374 -1.168) 4.919 7.502 ( 1.917 3.839 -0.277) 4.300 7.770 ( -3.833 -7.165 -1.491) 8.261 8.756 ( 3.473 4.429 0.623) 5.663 8.775 ( 0.686 2.713 0.304) 2.815 9.258 ( -0.996 -1.515 1.790) 2.548 9.505 ( 2.067 3.382 -1.760) 4.336 ======================= Grid point 696 (144/144) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.027 ( -6.509 10.144 -1.117) 12.104 3.187 ( 1.122 5.402 1.008) 5.609 3.261 ( -0.544 -8.077 0.078) 8.096 3.320 ( 1.026 1.315 -2.203) 2.763 3.796 ( -0.019 1.476 2.193) 2.644 3.813 ( -0.725 -0.199 1.557) 1.729 4.007 ( -1.153 2.393 0.228) 2.666 4.627 ( -3.262 5.533 -1.844) 6.683 4.839 ( 5.401 -9.693 -1.445) 11.190 7.565 ( -1.221 2.467 -0.750) 2.853 7.672 ( 2.519 -4.718 -1.151) 5.471 8.785 ( -2.551 4.178 0.355) 4.908 8.823 ( -0.088 0.379 0.443) 0.589 9.240 ( 0.883 -1.487 1.791) 2.490 9.542 ( -0.780 1.309 -1.601) 2.210 =================== 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 3/20580 10.0 1307.128 1307.128 1752.206 -0.000 -0.000 0.000 3/20580 20.0 495.699 495.699 374.204 0.000 -0.000 0.000 3/20580 30.0 187.129 187.129 122.692 0.000 -0.000 0.000 3/20580 40.0 109.851 109.851 66.453 0.000 -0.000 0.000 3/20580 50.0 78.670 78.670 45.518 -0.000 -0.000 0.000 3/20580 60.0 61.739 61.739 34.792 -0.000 -0.000 0.000 3/20580 70.0 50.891 50.891 28.193 -0.000 -0.000 0.000 3/20580 80.0 43.289 43.289 23.697 -0.000 -0.000 0.000 3/20580 90.0 37.666 37.666 20.438 -0.000 -0.000 0.000 3/20580 100.0 33.349 33.349 17.973 -0.000 -0.000 0.000 3/20580 110.0 29.938 29.938 16.048 -0.000 -0.000 0.000 3/20580 120.0 27.179 27.179 14.505 -0.000 -0.000 0.000 3/20580 130.0 24.903 24.903 13.242 -0.000 -0.000 0.000 3/20580 140.0 22.994 22.994 12.189 -0.000 0.000 0.000 3/20580 150.0 21.370 21.370 11.297 -0.000 0.000 0.000 3/20580 160.0 19.970 19.970 10.533 -0.000 0.000 0.000 3/20580 170.0 18.752 18.752 9.870 -0.000 0.000 0.000 3/20580 180.0 17.681 17.681 9.288 -0.000 0.000 0.000 3/20580 190.0 16.731 16.731 8.775 -0.000 0.000 0.000 3/20580 200.0 15.883 15.883 8.318 -0.000 0.000 0.000 3/20580 210.0 15.121 15.121 7.908 -0.000 0.000 0.000 3/20580 220.0 14.431 14.431 7.538 -0.000 0.000 0.000 3/20580 230.0 13.805 13.805 7.202 -0.000 0.000 0.000 3/20580 240.0 13.233 13.233 6.896 -0.000 0.000 0.000 3/20580 250.0 12.708 12.708 6.616 -0.000 0.000 0.000 3/20580 260.0 12.225 12.225 6.359 -0.000 0.000 0.000 3/20580 270.0 11.779 11.779 6.122 -0.000 0.000 0.000 3/20580 280.0 11.365 11.365 5.902 -0.000 0.000 0.000 3/20580 290.0 10.980 10.980 5.698 -0.000 0.000 0.000 3/20580 300.0 10.622 10.622 5.508 -0.000 0.000 0.000 3/20580 310.0 10.286 10.286 5.330 -0.000 0.000 0.000 3/20580 320.0 9.972 9.972 5.164 -0.000 0.000 0.000 3/20580 330.0 9.677 9.677 5.009 -0.000 0.000 0.000 3/20580 340.0 9.400 9.400 4.862 -0.000 0.000 0.000 3/20580 350.0 9.138 9.138 4.724 -0.000 0.000 0.000 3/20580 360.0 8.891 8.891 4.594 -0.000 0.000 0.000 3/20580 370.0 8.657 8.657 4.471 -0.000 0.000 0.000 3/20580 380.0 8.436 8.436 4.355 -0.000 0.000 0.000 3/20580 390.0 8.225 8.225 4.244 -0.000 0.000 0.000 3/20580 400.0 8.026 8.026 4.140 -0.000 0.000 0.000 3/20580 410.0 7.836 7.836 4.040 -0.000 0.000 0.000 3/20580 420.0 7.654 7.654 3.945 -0.000 0.000 0.000 3/20580 430.0 7.482 7.482 3.854 -0.000 0.000 0.000 3/20580 440.0 7.317 7.317 3.768 -0.000 0.000 0.000 3/20580 450.0 7.159 7.159 3.686 -0.000 0.000 0.000 3/20580 460.0 7.008 7.008 3.607 -0.000 0.000 0.000 3/20580 470.0 6.863 6.863 3.531 -0.000 0.000 0.000 3/20580 480.0 6.724 6.724 3.459 -0.000 0.000 0.000 3/20580 490.0 6.591 6.591 3.389 -0.000 0.000 0.000 3/20580 500.0 6.463 6.463 3.323 -0.000 0.000 0.000 3/20580 510.0 6.340 6.340 3.258 -0.000 0.000 0.000 3/20580 520.0 6.222 6.222 3.197 -0.000 0.000 0.000 3/20580 530.0 6.108 6.108 3.138 -0.000 0.000 0.000 3/20580 540.0 5.998 5.998 3.080 -0.000 0.000 0.000 3/20580 550.0 5.893 5.893 3.025 -0.000 0.000 0.000 3/20580 560.0 5.790 5.790 2.972 -0.000 0.000 0.000 3/20580 570.0 5.692 5.692 2.921 -0.000 0.000 0.000 3/20580 580.0 5.597 5.597 2.871 -0.000 0.000 0.000 3/20580 590.0 5.504 5.504 2.824 -0.000 0.000 0.000 3/20580 600.0 5.415 5.415 2.777 -0.000 0.000 0.000 3/20580 610.0 5.329 5.329 2.733 -0.000 0.000 0.000 3/20580 620.0 5.246 5.246 2.689 -0.000 0.000 0.000 3/20580 630.0 5.165 5.165 2.647 -0.000 0.000 0.000 3/20580 640.0 5.086 5.086 2.607 -0.000 0.000 0.000 3/20580 650.0 5.010 5.010 2.567 -0.000 0.000 0.000 3/20580 660.0 4.937 4.937 2.529 -0.000 0.000 0.000 3/20580 670.0 4.865 4.865 2.492 -0.000 0.000 0.000 3/20580 680.0 4.795 4.795 2.456 -0.000 0.000 0.000 3/20580 690.0 4.728 4.728 2.421 -0.000 0.000 0.000 3/20580 700.0 4.662 4.662 2.387 -0.000 0.000 0.000 3/20580 710.0 4.598 4.598 2.354 -0.000 0.000 0.000 3/20580 720.0 4.536 4.536 2.322 -0.000 0.000 0.000 3/20580 730.0 4.476 4.476 2.290 -0.000 0.000 0.000 3/20580 740.0 4.417 4.417 2.260 -0.000 0.000 0.000 3/20580 750.0 4.359 4.359 2.230 -0.000 0.000 0.000 3/20580 760.0 4.304 4.304 2.202 -0.000 0.000 0.000 3/20580 770.0 4.249 4.249 2.173 -0.000 0.000 0.000 3/20580 780.0 4.196 4.196 2.146 -0.000 0.000 0.000 3/20580 790.0 4.144 4.144 2.119 -0.000 0.000 0.000 3/20580 800.0 4.094 4.094 2.093 -0.000 0.000 0.000 3/20580 810.0 4.045 4.045 2.068 -0.000 0.000 0.000 3/20580 820.0 3.997 3.997 2.043 -0.000 0.000 0.000 3/20580 830.0 3.950 3.950 2.019 -0.000 0.000 0.000 3/20580 840.0 3.904 3.904 1.995 -0.000 0.000 0.000 3/20580 850.0 3.859 3.859 1.972 -0.000 0.000 0.000 3/20580 860.0 3.815 3.815 1.950 -0.000 0.000 0.000 3/20580 870.0 3.773 3.773 1.927 -0.000 0.000 0.000 3/20580 880.0 3.731 3.731 1.906 -0.000 0.000 0.000 3/20580 890.0 3.690 3.690 1.885 -0.000 0.000 0.000 3/20580 900.0 3.650 3.650 1.864 -0.000 0.000 0.000 3/20580 910.0 3.611 3.611 1.844 -0.000 0.000 0.000 3/20580 920.0 3.572 3.572 1.824 -0.000 0.000 0.000 3/20580 930.0 3.535 3.535 1.805 -0.000 0.000 0.000 3/20580 940.0 3.498 3.498 1.786 -0.000 0.000 0.000 3/20580 950.0 3.462 3.462 1.768 -0.000 0.000 0.000 3/20580 960.0 3.427 3.427 1.749 -0.000 0.000 0.000 3/20580 970.0 3.392 3.392 1.732 -0.000 0.000 0.000 3/20580 980.0 3.359 3.359 1.714 -0.000 0.000 0.000 3/20580 990.0 3.325 3.325 1.697 -0.000 0.000 0.000 3/20580 1000.0 3.293 3.293 1.681 -0.000 0.000 0.000 3/20580 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:51:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|