----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:23:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.984395118859121 0.000000000000000 0.000000000000000 b -1.992197559429560 3.450587391646716 0.000000000000000 c 0.000000000000000 0.000000000000000 6.719008920000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.73892848113213 30.974 2 P 0.33333333333333 0.66666666666667 0.26107151886787 30.974 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *4 Zn 0.33333333333333 0.66666666666667 0.63336025160172 65.380 5 Zn 0.66666666666667 0.33333333333333 0.36663974839828 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.984395118859121 0.000000000000000 0.000000000000000 b -1.992197559429560 3.450587391646716 0.000000000000000 c 0.000000000000000 0.000000000000000 6.719008920000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.73892848113213 30.974 > 1 2 P 0.33333333333333 0.66666666666667 0.26107151886787 30.974 > 2 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 *4 Zn 0.33333333333333 0.66666666666667 0.63336025160172 65.380 > 4 5 Zn 0.66666666666667 0.33333333333333 0.36663974839828 65.380 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.953185356577363 0.000000000000000 0.000000000000000 b -5.976592678288680 10.351762174940148 0.000000000000000 c 0.000000000000000 0.000000000000000 13.438017840000001 Atomic positions (fractional): *1 P 0.22222222222222 0.11111111111111 0.36946424056607 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.36946424056607 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.36946424056607 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.36946424056607 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.36946424056607 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.36946424056607 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.36946424056607 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.36946424056607 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.36946424056607 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.86946424056607 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.86946424056607 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.86946424056607 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.86946424056607 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.86946424056607 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.86946424056607 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.86946424056607 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.86946424056607 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.86946424056607 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.13053575943393 30.974 > 2 20 P 0.44444444444444 0.22222222222222 0.13053575943393 30.974 > 2 21 P 0.77777777777778 0.22222222222222 0.13053575943393 30.974 > 2 22 P 0.11111111111111 0.55555555555556 0.13053575943393 30.974 > 2 23 P 0.44444444444444 0.55555555555556 0.13053575943393 30.974 > 2 24 P 0.77777777777778 0.55555555555556 0.13053575943393 30.974 > 2 25 P 0.11111111111111 0.88888888888889 0.13053575943393 30.974 > 2 26 P 0.44444444444444 0.88888888888889 0.13053575943393 30.974 > 2 27 P 0.77777777777778 0.88888888888889 0.13053575943393 30.974 > 2 28 P 0.11111111111111 0.22222222222222 0.63053575943393 30.974 > 2 29 P 0.44444444444444 0.22222222222222 0.63053575943393 30.974 > 2 30 P 0.77777777777778 0.22222222222222 0.63053575943393 30.974 > 2 31 P 0.11111111111111 0.55555555555556 0.63053575943393 30.974 > 2 32 P 0.44444444444444 0.55555555555556 0.63053575943393 30.974 > 2 33 P 0.77777777777778 0.55555555555556 0.63053575943393 30.974 > 2 34 P 0.11111111111111 0.88888888888889 0.63053575943393 30.974 > 2 35 P 0.44444444444444 0.88888888888889 0.63053575943393 30.974 > 2 36 P 0.77777777777778 0.88888888888889 0.63053575943393 30.974 > 2 *37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 3 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 3 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 3 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 3 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 3 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 3 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 3 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 3 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 3 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 3 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 3 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 3 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 3 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 3 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 3 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 3 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 3 *55 Zn 0.11111111111111 0.22222222222222 0.31668012580086 65.380 > 4 56 Zn 0.44444444444444 0.22222222222222 0.31668012580086 65.380 > 4 57 Zn 0.77777777777778 0.22222222222222 0.31668012580086 65.380 > 4 58 Zn 0.11111111111111 0.55555555555556 0.31668012580086 65.380 > 4 59 Zn 0.44444444444444 0.55555555555556 0.31668012580086 65.380 > 4 60 Zn 0.77777777777778 0.55555555555556 0.31668012580086 65.380 > 4 61 Zn 0.11111111111111 0.88888888888889 0.31668012580086 65.380 > 4 62 Zn 0.44444444444444 0.88888888888889 0.31668012580086 65.380 > 4 63 Zn 0.77777777777778 0.88888888888889 0.31668012580086 65.380 > 4 64 Zn 0.11111111111111 0.22222222222222 0.81668012580086 65.380 > 4 65 Zn 0.44444444444444 0.22222222222222 0.81668012580086 65.380 > 4 66 Zn 0.77777777777778 0.22222222222222 0.81668012580086 65.380 > 4 67 Zn 0.11111111111111 0.55555555555556 0.81668012580086 65.380 > 4 68 Zn 0.44444444444444 0.55555555555556 0.81668012580086 65.380 > 4 69 Zn 0.77777777777778 0.55555555555556 0.81668012580086 65.380 > 4 70 Zn 0.11111111111111 0.88888888888889 0.81668012580086 65.380 > 4 71 Zn 0.44444444444444 0.88888888888889 0.81668012580086 65.380 > 4 72 Zn 0.77777777777778 0.88888888888889 0.81668012580086 65.380 > 4 73 Zn 0.22222222222222 0.11111111111111 0.18331987419914 65.380 > 5 74 Zn 0.55555555555556 0.11111111111111 0.18331987419914 65.380 > 5 75 Zn 0.88888888888889 0.11111111111111 0.18331987419914 65.380 > 5 76 Zn 0.22222222222222 0.44444444444444 0.18331987419914 65.380 > 5 77 Zn 0.55555555555556 0.44444444444444 0.18331987419914 65.380 > 5 78 Zn 0.88888888888889 0.44444444444444 0.18331987419914 65.380 > 5 79 Zn 0.22222222222222 0.77777777777778 0.18331987419914 65.380 > 5 80 Zn 0.55555555555556 0.77777777777778 0.18331987419914 65.380 > 5 81 Zn 0.88888888888889 0.77777777777778 0.18331987419914 65.380 > 5 82 Zn 0.22222222222222 0.11111111111111 0.68331987419914 65.380 > 5 83 Zn 0.55555555555556 0.11111111111111 0.68331987419914 65.380 > 5 84 Zn 0.88888888888889 0.11111111111111 0.68331987419914 65.380 > 5 85 Zn 0.22222222222222 0.44444444444444 0.68331987419914 65.380 > 5 86 Zn 0.55555555555556 0.44444444444444 0.68331987419914 65.380 > 5 87 Zn 0.88888888888889 0.44444444444444 0.68331987419914 65.380 > 5 88 Zn 0.22222222222222 0.77777777777778 0.68331987419914 65.380 > 5 89 Zn 0.55555555555556 0.77777777777778 0.68331987419914 65.380 > 5 90 Zn 0.88888888888889 0.77777777777778 0.68331987419914 65.380 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.4877540 -0.0000000 0.0000000 0.0000000 13.4877540 0.0000000 0.0000000 0.0000000 11.5668466 -------------------------- Born effective charges -------------------------- 1 P -3.2165942 0.0000000 0.0000000 0.0000000 -3.2165942 0.0000000 0.0000000 0.0000000 -3.3039163 2 P -3.2165942 0.0000000 0.0000000 0.0000000 -3.2165942 0.0000000 0.0000000 0.0000000 -3.3039163 3 Ca 2.4792628 -0.0000000 0.0000000 0.0000000 2.4792628 0.0000000 0.0000000 0.0000000 3.4283397 4 Zn 1.9769628 -0.0000000 0.0000000 0.0000000 1.9769628 0.0000000 0.0000000 0.0000000 1.5897464 5 Zn 1.9769628 -0.0000000 0.0000000 0.0000000 1.9769628 0.0000000 0.0000000 0.0000000 1.5897464 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 224 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.068 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.073 --------------------------------- 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: 224 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:23:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:36]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.984395118859121 0.000000000000000 0.000000000000000 b -1.992197559429560 3.450587391646716 0.000000000000000 c 0.000000000000000 0.000000000000000 6.719008920000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.73892848113213 30.974 2 P 0.33333333333333 0.66666666666667 0.26107151886787 30.974 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 4 Zn 0.33333333333333 0.66666666666667 0.63336025160172 65.380 5 Zn 0.66666666666667 0.33333333333333 0.36663974839828 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.953185356577363 0.000000000000000 0.000000000000000 b -5.976592678288680 10.351762174940148 0.000000000000000 c 0.000000000000000 0.000000000000000 13.438017840000001 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.36946424056607 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.36946424056607 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.36946424056607 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.36946424056607 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.36946424056607 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.36946424056607 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.36946424056607 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.36946424056607 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.36946424056607 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.86946424056607 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.86946424056607 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.86946424056607 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.86946424056607 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.86946424056607 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.86946424056607 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.86946424056607 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.86946424056607 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.86946424056607 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.13053575943393 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.13053575943393 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.13053575943393 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.13053575943393 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.13053575943393 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.13053575943393 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.13053575943393 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.13053575943393 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.13053575943393 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.63053575943393 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.63053575943393 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.63053575943393 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.63053575943393 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.63053575943393 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.63053575943393 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.63053575943393 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.63053575943393 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.63053575943393 30.974 > 19 37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 37 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 37 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 37 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 37 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 37 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 37 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 37 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 37 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 37 55 Zn 0.11111111111111 0.22222222222222 0.31668012580086 65.380 > 55 56 Zn 0.44444444444444 0.22222222222222 0.31668012580086 65.380 > 55 57 Zn 0.77777777777778 0.22222222222222 0.31668012580086 65.380 > 55 58 Zn 0.11111111111111 0.55555555555556 0.31668012580086 65.380 > 55 59 Zn 0.44444444444444 0.55555555555556 0.31668012580086 65.380 > 55 60 Zn 0.77777777777778 0.55555555555556 0.31668012580086 65.380 > 55 61 Zn 0.11111111111111 0.88888888888889 0.31668012580086 65.380 > 55 62 Zn 0.44444444444444 0.88888888888889 0.31668012580086 65.380 > 55 63 Zn 0.77777777777778 0.88888888888889 0.31668012580086 65.380 > 55 64 Zn 0.11111111111111 0.22222222222222 0.81668012580086 65.380 > 55 65 Zn 0.44444444444444 0.22222222222222 0.81668012580086 65.380 > 55 66 Zn 0.77777777777778 0.22222222222222 0.81668012580086 65.380 > 55 67 Zn 0.11111111111111 0.55555555555556 0.81668012580086 65.380 > 55 68 Zn 0.44444444444444 0.55555555555556 0.81668012580086 65.380 > 55 69 Zn 0.77777777777778 0.55555555555556 0.81668012580086 65.380 > 55 70 Zn 0.11111111111111 0.88888888888889 0.81668012580086 65.380 > 55 71 Zn 0.44444444444444 0.88888888888889 0.81668012580086 65.380 > 55 72 Zn 0.77777777777778 0.88888888888889 0.81668012580086 65.380 > 55 73 Zn 0.22222222222222 0.11111111111111 0.18331987419914 65.380 > 73 74 Zn 0.55555555555556 0.11111111111111 0.18331987419914 65.380 > 73 75 Zn 0.88888888888889 0.11111111111111 0.18331987419914 65.380 > 73 76 Zn 0.22222222222222 0.44444444444444 0.18331987419914 65.380 > 73 77 Zn 0.55555555555556 0.44444444444444 0.18331987419914 65.380 > 73 78 Zn 0.88888888888889 0.44444444444444 0.18331987419914 65.380 > 73 79 Zn 0.22222222222222 0.77777777777778 0.18331987419914 65.380 > 73 80 Zn 0.55555555555556 0.77777777777778 0.18331987419914 65.380 > 73 81 Zn 0.88888888888889 0.77777777777778 0.18331987419914 65.380 > 73 82 Zn 0.22222222222222 0.11111111111111 0.68331987419914 65.380 > 73 83 Zn 0.55555555555556 0.11111111111111 0.68331987419914 65.380 > 73 84 Zn 0.88888888888889 0.11111111111111 0.68331987419914 65.380 > 73 85 Zn 0.22222222222222 0.44444444444444 0.68331987419914 65.380 > 73 86 Zn 0.55555555555556 0.44444444444444 0.68331987419914 65.380 > 73 87 Zn 0.88888888888889 0.44444444444444 0.68331987419914 65.380 > 73 88 Zn 0.22222222222222 0.77777777777778 0.68331987419914 65.380 > 73 89 Zn 0.55555555555556 0.77777777777778 0.68331987419914 65.380 > 73 90 Zn 0.88888888888889 0.77777777777778 0.68331987419914 65.380 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.4877540 -0.0000000 0.0000000 0.0000000 13.4877540 0.0000000 0.0000000 0.0000000 11.5668466 -------------------------- Born effective charges -------------------------- 1 P -3.2165942 0.0000000 0.0000000 0.0000000 -3.2165942 0.0000000 0.0000000 0.0000000 -3.3039163 2 P -3.2165942 0.0000000 0.0000000 0.0000000 -3.2165942 0.0000000 0.0000000 0.0000000 -3.3039163 3 Ca 2.4792628 -0.0000000 0.0000000 0.0000000 2.4792628 0.0000000 0.0000000 0.0000000 3.4283397 4 Zn 1.9769628 -0.0000000 0.0000000 0.0000000 1.9769628 0.0000000 0.0000000 0.0000000 1.5897464 5 Zn 1.9769628 -0.0000000 0.0000000 0.0000000 1.9769628 0.0000000 0.0000000 0.0000000 1.5897464 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:39]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.984395118859121 0.000000000000000 0.000000000000000 b -1.992197559429560 3.450587391646716 0.000000000000000 c 0.000000000000000 0.000000000000000 6.719008920000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.73892848113213 30.974 2 P 0.33333333333333 0.66666666666667 0.26107151886787 30.974 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 4 Zn 0.33333333333333 0.66666666666667 0.63336025160172 65.380 5 Zn 0.66666666666667 0.33333333333333 0.36663974839828 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.953185356577363 0.000000000000000 0.000000000000000 b -5.976592678288680 10.351762174940148 0.000000000000000 c 0.000000000000000 0.000000000000000 13.438017840000001 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.36946424056607 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.36946424056607 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.36946424056607 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.36946424056607 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.36946424056607 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.36946424056607 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.36946424056607 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.36946424056607 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.36946424056607 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.86946424056607 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.86946424056607 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.86946424056607 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.86946424056607 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.86946424056607 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.86946424056607 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.86946424056607 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.86946424056607 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.86946424056607 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.13053575943393 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.13053575943393 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.13053575943393 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.13053575943393 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.13053575943393 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.13053575943393 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.13053575943393 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.13053575943393 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.13053575943393 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.63053575943393 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.63053575943393 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.63053575943393 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.63053575943393 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.63053575943393 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.63053575943393 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.63053575943393 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.63053575943393 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.63053575943393 30.974 > 19 37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 37 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 37 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 37 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 37 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 37 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 37 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 37 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 37 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 37 55 Zn 0.11111111111111 0.22222222222222 0.31668012580086 65.380 > 55 56 Zn 0.44444444444444 0.22222222222222 0.31668012580086 65.380 > 55 57 Zn 0.77777777777778 0.22222222222222 0.31668012580086 65.380 > 55 58 Zn 0.11111111111111 0.55555555555556 0.31668012580086 65.380 > 55 59 Zn 0.44444444444444 0.55555555555556 0.31668012580086 65.380 > 55 60 Zn 0.77777777777778 0.55555555555556 0.31668012580086 65.380 > 55 61 Zn 0.11111111111111 0.88888888888889 0.31668012580086 65.380 > 55 62 Zn 0.44444444444444 0.88888888888889 0.31668012580086 65.380 > 55 63 Zn 0.77777777777778 0.88888888888889 0.31668012580086 65.380 > 55 64 Zn 0.11111111111111 0.22222222222222 0.81668012580086 65.380 > 55 65 Zn 0.44444444444444 0.22222222222222 0.81668012580086 65.380 > 55 66 Zn 0.77777777777778 0.22222222222222 0.81668012580086 65.380 > 55 67 Zn 0.11111111111111 0.55555555555556 0.81668012580086 65.380 > 55 68 Zn 0.44444444444444 0.55555555555556 0.81668012580086 65.380 > 55 69 Zn 0.77777777777778 0.55555555555556 0.81668012580086 65.380 > 55 70 Zn 0.11111111111111 0.88888888888889 0.81668012580086 65.380 > 55 71 Zn 0.44444444444444 0.88888888888889 0.81668012580086 65.380 > 55 72 Zn 0.77777777777778 0.88888888888889 0.81668012580086 65.380 > 55 73 Zn 0.22222222222222 0.11111111111111 0.18331987419914 65.380 > 73 74 Zn 0.55555555555556 0.11111111111111 0.18331987419914 65.380 > 73 75 Zn 0.88888888888889 0.11111111111111 0.18331987419914 65.380 > 73 76 Zn 0.22222222222222 0.44444444444444 0.18331987419914 65.380 > 73 77 Zn 0.55555555555556 0.44444444444444 0.18331987419914 65.380 > 73 78 Zn 0.88888888888889 0.44444444444444 0.18331987419914 65.380 > 73 79 Zn 0.22222222222222 0.77777777777778 0.18331987419914 65.380 > 73 80 Zn 0.55555555555556 0.77777777777778 0.18331987419914 65.380 > 73 81 Zn 0.88888888888889 0.77777777777778 0.18331987419914 65.380 > 73 82 Zn 0.22222222222222 0.11111111111111 0.68331987419914 65.380 > 73 83 Zn 0.55555555555556 0.11111111111111 0.68331987419914 65.380 > 73 84 Zn 0.88888888888889 0.11111111111111 0.68331987419914 65.380 > 73 85 Zn 0.22222222222222 0.44444444444444 0.68331987419914 65.380 > 73 86 Zn 0.55555555555556 0.44444444444444 0.68331987419914 65.380 > 73 87 Zn 0.88888888888889 0.44444444444444 0.68331987419914 65.380 > 73 88 Zn 0.22222222222222 0.77777777777778 0.68331987419914 65.380 > 73 89 Zn 0.55555555555556 0.77777777777778 0.68331987419914 65.380 > 73 90 Zn 0.88888888888889 0.77777777777778 0.68331987419914 65.380 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.4877540 -0.0000000 0.0000000 0.0000000 13.4877540 0.0000000 0.0000000 0.0000000 11.5668466 -------------------------- Born effective charges -------------------------- 1 P -3.2165942 0.0000000 0.0000000 0.0000000 -3.2165942 0.0000000 0.0000000 0.0000000 -3.3039163 2 P -3.2165942 0.0000000 0.0000000 0.0000000 -3.2165942 0.0000000 0.0000000 0.0000000 -3.3039163 3 Ca 2.4792628 -0.0000000 0.0000000 0.0000000 2.4792628 0.0000000 0.0000000 0.0000000 3.4283397 4 Zn 1.9769628 -0.0000000 0.0000000 0.0000000 1.9769628 0.0000000 0.0000000 0.0000000 1.5897464 5 Zn 1.9769628 -0.0000000 0.0000000 0.0000000 1.9769628 0.0000000 0.0000000 0.0000000 1.5897464 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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: 0.92, 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 2.98e-04 5.98e-04 5.98e-04 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 2.650 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 6.595 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 8.374 ( 0.000 0.000 0.000) 0.000 8.374 ( 0.000 0.000 0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 8.927 ( 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 26.754 15.446 3.723) 31.116 0.639 ( 26.279 15.172 5.490) 30.837 1.220 ( 50.151 28.955 -4.331) 58.071 2.689 ( 3.209 1.853 -1.751) 4.099 2.806 ( 12.035 6.948 1.254) 13.953 4.097 ( -1.887 -1.089 0.024) 2.179 4.750 ( -0.281 -0.162 0.300) 0.442 4.845 ( 2.847 1.644 -1.462) 3.598 6.608 ( 1.157 0.668 -0.702) 1.509 6.812 ( -6.710 -3.874 -0.401) 7.758 8.372 ( 0.115 0.067 -2.462) 2.465 8.593 ( 2.569 1.483 2.372) 3.799 8.645 ( 6.935 4.004 0.783) 8.046 8.910 ( -1.455 -0.840 0.004) 1.681 10.134 ( -1.141 -0.659 0.685) 1.485 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 24.047 13.884 5.535) 28.314 1.275 ( 26.366 15.222 4.520) 30.778 2.371 ( 45.435 26.232 -3.162) 52.559 2.800 ( 5.908 3.411 -2.962) 7.437 3.153 ( 15.334 8.853 1.710) 17.789 4.038 ( -2.957 -1.707 0.102) 3.416 4.741 ( -0.351 -0.203 0.611) 0.734 4.936 ( 4.703 2.715 -2.923) 6.167 6.570 ( -10.517 -6.072 -2.554) 12.410 6.683 ( 2.928 1.691 0.397) 3.405 8.390 ( 1.478 0.853 -3.175) 3.605 8.667 ( 3.415 1.972 2.902) 4.896 8.860 ( -2.165 -1.250 -1.649) 2.994 8.869 ( 10.833 6.255 2.959) 12.854 10.098 ( -1.816 -1.049 1.272) 2.453 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 20.100 11.605 5.804) 23.924 1.884 ( 24.265 14.009 5.599) 28.573 2.961 ( 7.298 4.213 -3.780) 9.236 3.337 ( 33.668 19.438 -0.313) 38.877 3.479 ( 11.283 6.514 1.450) 13.109 3.961 ( -3.220 -1.859 -0.013) 3.719 4.738 ( 0.145 0.084 1.009) 1.023 5.087 ( 8.864 5.118 -4.148) 11.044 6.272 ( -13.134 -7.583 -4.423) 15.798 6.824 ( 8.245 4.760 0.241) 9.523 8.442 ( 2.810 1.622 -3.063) 4.462 8.750 ( 3.415 1.972 2.511) 4.675 8.789 ( -3.419 -1.974 -0.092) 3.950 9.153 ( 11.979 6.916 1.850) 13.955 10.053 ( -1.793 -1.035 1.648) 2.647 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 14.841 8.569 6.305) 18.260 2.411 ( 19.173 11.069 6.655) 23.117 3.131 ( 6.532 3.771 -4.688) 8.881 3.686 ( 6.204 3.582 0.462) 7.179 3.815 ( 1.459 0.842 2.624) 3.118 3.982 ( 10.025 5.788 1.067) 11.625 4.755 ( 1.415 0.817 1.485) 2.208 5.383 ( 13.754 7.941 -2.942) 16.152 5.994 ( -7.666 -4.426 -9.329) 12.860 7.067 ( 11.772 6.796 0.270) 13.595 8.517 ( 3.288 1.898 -2.535) 4.565 8.697 ( -4.262 -2.461 -0.029) 4.922 8.828 ( 3.121 1.802 1.741) 4.002 9.418 ( 9.809 5.663 2.197) 11.538 10.016 ( -1.277 -0.737 1.738) 2.279 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 9.374 5.412 6.266) 12.507 2.772 ( 10.765 6.215 6.321) 13.945 3.258 ( 3.918 2.262 -5.188) 6.883 3.697 ( -4.368 -2.522 0.167) 5.047 3.884 ( 6.101 3.522 0.886) 7.100 4.167 ( 5.930 3.424 5.054) 8.510 4.805 ( 2.639 1.523 1.672) 3.475 5.431 ( -9.734 -5.620 -3.482) 11.767 6.140 ( 17.496 10.101 -9.965) 22.527 7.362 ( 12.292 7.097 0.274) 14.196 8.587 ( -4.899 -2.828 -0.063) 5.657 8.592 ( 2.795 1.614 -1.748) 3.671 8.896 ( 2.520 1.455 0.937) 3.057 9.612 ( 6.344 3.663 2.087) 7.617 9.991 ( -0.874 -0.504 1.594) 1.887 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 4.459 2.574 4.266) 6.686 2.943 ( 4.249 2.453 3.608) 6.091 3.320 ( 1.406 0.812 -3.738) 4.075 3.584 ( -4.301 -2.483 0.396) 4.982 3.977 ( 1.199 0.692 0.152) 1.393 4.387 ( 13.108 7.568 7.137) 16.734 4.867 ( 2.204 1.272 1.126) 2.782 5.123 ( -14.630 -8.447 -6.961) 18.271 6.535 ( 12.795 7.387 -4.940) 15.578 7.622 ( 8.640 4.988 0.348) 9.982 8.474 ( -4.151 -2.397 -0.183) 4.797 8.645 ( 1.587 0.916 -0.870) 2.028 8.945 ( 1.445 0.834 0.353) 1.705 9.724 ( 3.130 1.807 1.174) 3.800 9.971 ( -0.779 -0.450 1.151) 1.461 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 0.000 0.000 -0.000) 0.000 2.994 ( 0.000 0.000 -0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 -0.000) 0.000 3.983 ( 0.000 0.000 -0.000) 0.000 4.702 ( -0.000 -0.000 -0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.896 ( 0.000 0.000 -0.000) 0.000 6.694 ( 0.000 0.000 0.000) 0.000 7.734 ( 0.000 0.000 0.000) 0.000 8.417 ( 0.000 0.000 0.000) 0.000 8.665 ( 0.000 0.000 -0.000) 0.000 8.962 ( 0.000 0.000 0.000) 0.000 9.762 ( 0.000 0.000 0.000) 0.000 9.960 ( 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 13.962 24.182 0.000) 27.923 1.184 ( 16.372 28.358 0.000) 32.745 2.060 ( 26.634 46.131 0.000) 53.268 2.789 ( 3.980 6.893 0.000) 7.960 3.031 ( 8.197 14.198 0.000) 16.395 4.056 ( -1.586 -2.747 0.000) 3.173 4.742 ( -0.289 -0.501 0.000) 0.579 4.909 ( 2.519 4.363 0.000) 5.038 6.620 ( -2.332 -4.039 0.000) 4.664 6.680 ( -2.109 -3.653 0.000) 4.218 8.410 ( 1.569 2.718 0.000) 3.139 8.601 ( 1.251 2.167 0.000) 2.502 8.821 ( 6.049 10.478 0.000) 12.099 8.876 ( -1.339 -2.319 0.000) 2.678 10.105 ( -1.163 -2.014 0.000) 2.325 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 18.674 18.372 2.667) 26.332 1.760 ( 16.027 25.751 3.276) 30.507 2.907 ( 12.280 14.105 -1.729) 18.781 3.040 ( 21.859 27.755 -1.461) 35.359 3.341 ( 11.416 8.931 1.196) 14.544 3.989 ( -2.495 -2.922 0.050) 3.842 4.732 ( -0.053 -0.593 0.439) 0.740 5.028 ( 5.064 6.517 -2.015) 8.496 6.378 ( -9.773 -11.801 -1.859) 15.435 6.758 ( 4.994 5.486 0.110) 7.419 8.467 ( -0.019 5.869 -2.493) 6.377 8.684 ( 5.183 1.206 2.306) 5.800 8.816 ( -2.376 -2.821 -0.075) 3.689 9.061 ( 8.179 10.518 0.865) 13.352 10.058 ( -1.269 -2.681 0.839) 3.082 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 15.998 14.793 4.138) 22.178 2.274 ( 14.072 20.452 5.087) 25.342 3.119 ( 3.935 10.826 -3.323) 11.989 3.594 ( 8.802 4.858 0.698) 10.078 3.706 ( 16.974 13.497 1.973) 21.775 3.922 ( -0.384 -1.119 -0.344) 1.232 4.735 ( 1.017 -0.164 0.979) 1.421 5.261 ( 10.969 11.983 -2.987) 16.518 6.077 ( -9.630 -10.722 -5.181) 15.315 6.953 ( 8.987 7.638 0.202) 11.796 8.535 ( 0.186 6.795 -2.830) 7.363 8.733 ( -3.234 -3.453 0.018) 4.731 8.790 ( 4.230 2.470 2.258) 5.393 9.314 ( 8.888 7.908 1.521) 11.994 10.012 ( -0.543 -2.749 1.302) 3.089 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 9.659 12.137 5.091) 16.325 2.667 ( 10.390 11.970 5.585) 16.805 3.283 ( 1.593 10.881 -3.940) 11.682 3.734 ( -0.894 -0.279 -0.446) 1.037 3.818 ( 4.267 2.116 1.864) 5.114 4.077 ( 7.297 2.492 2.980) 8.267 4.771 ( 2.521 0.891 1.452) 3.042 5.530 ( -1.763 3.815 0.144) 4.205 5.949 ( 9.765 1.975 -11.299) 15.063 7.223 ( 11.471 8.000 0.208) 13.986 8.609 ( 0.148 6.494 -2.126) 6.835 8.628 ( -3.950 -4.252 -0.242) 5.809 8.883 ( 2.518 3.553 1.654) 4.659 9.526 ( 7.336 4.426 1.862) 8.768 9.984 ( 0.197 -1.996 1.413) 2.454 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 3.651 9.120 4.640) 10.865 2.890 ( 5.409 4.883 3.938) 8.284 3.394 ( -1.883 10.826 -3.368) 11.493 3.635 ( -4.684 -3.437 0.247) 5.815 3.956 ( 3.363 3.029 0.069) 4.527 4.224 ( 10.028 2.215 5.594) 11.694 4.832 ( 2.579 0.999 1.099) 2.976 5.327 ( -13.758 -3.476 -4.140) 14.782 6.324 ( 17.893 6.728 -6.863) 20.311 7.504 ( 10.669 6.362 0.276) 12.425 8.507 ( -3.921 -4.932 -0.120) 6.301 8.670 ( -0.495 5.655 -1.489) 5.869 8.952 ( 0.852 3.769 0.935) 3.975 9.665 ( 4.927 1.384 1.443) 5.317 9.973 ( 0.051 -0.846 1.275) 1.531 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( -0.797 6.026 1.914) 6.372 2.987 ( 1.631 2.109 1.353) 2.989 3.442 ( -4.854 10.462 -1.369) 11.614 3.535 ( -2.245 -2.257 0.161) 3.187 3.987 ( -0.170 0.348 0.041) 0.389 4.487 ( 14.421 0.386 5.206) 15.337 4.838 ( -2.415 -3.383 -1.655) 4.474 5.078 ( -11.581 5.083 -2.836) 12.962 6.607 ( 8.855 -0.705 -2.372) 9.194 7.701 ( 4.958 2.587 0.218) 5.597 8.406 ( -1.242 -4.115 -0.145) 4.301 8.704 ( -1.670 4.613 -0.497) 4.931 8.989 ( -0.811 3.243 0.299) 3.356 9.734 ( 2.460 -0.852 0.473) 2.646 9.966 ( -0.405 0.165 0.599) 0.742 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 11.939 20.679 0.000) 23.878 2.269 ( 12.893 22.332 0.000) 25.787 3.158 ( 6.883 11.922 0.000) 13.766 3.519 ( 4.934 8.546 0.000) 9.868 3.608 ( 12.750 22.084 0.000) 25.500 3.924 ( -1.641 -2.842 0.000) 3.281 4.724 ( -0.029 -0.050 0.000) 0.058 5.228 ( 7.758 13.437 0.000) 15.516 6.108 ( -7.858 -13.610 0.000) 15.715 6.911 ( 5.338 9.245 0.000) 10.675 8.597 ( 3.398 5.886 0.000) 6.797 8.741 ( 0.916 1.586 0.000) 1.831 8.746 ( -0.709 -1.228 0.000) 1.418 9.276 ( 5.763 9.981 0.000) 11.525 9.998 ( -1.598 -2.768 0.000) 3.196 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 11.042 16.452 1.861) 19.901 2.653 ( 7.878 14.940 2.224) 17.035 3.387 ( 3.157 14.247 -1.393) 14.659 3.705 ( 6.625 6.367 -0.262) 9.193 3.790 ( -1.158 -2.638 1.146) 3.100 3.985 ( 6.012 4.714 0.722) 7.673 4.740 ( 1.616 0.903 0.619) 1.952 5.569 ( 8.789 16.406 1.223) 18.652 5.852 ( -3.567 -10.232 -5.616) 12.205 7.134 ( 8.270 9.619 0.080) 12.685 8.644 ( -3.388 -5.174 0.034) 6.184 8.699 ( -0.170 8.481 -2.296) 8.788 8.856 ( 4.650 3.702 2.018) 6.277 9.463 ( 5.437 6.197 0.709) 8.275 9.955 ( -0.022 -2.273 0.584) 2.347 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( 5.753 13.150 2.969) 14.658 2.867 ( 3.989 7.445 2.162) 8.719 3.564 ( -0.535 15.244 -1.373) 15.315 3.677 ( -4.322 -4.026 0.009) 5.906 3.916 ( 6.175 5.906 -0.044) 8.545 4.090 ( 5.337 -0.717 2.943) 6.136 4.798 ( 2.761 1.759 0.888) 3.392 5.523 ( -11.000 -2.312 -0.115) 11.241 6.072 ( 17.183 7.428 -6.685) 19.878 7.391 ( 9.652 8.153 0.129) 12.635 8.517 ( -3.927 -6.416 -0.054) 7.523 8.769 ( -1.785 8.556 -2.226) 9.019 8.967 ( 2.869 4.256 1.974) 5.499 9.594 ( 4.428 2.042 0.897) 4.958 9.952 ( 1.175 -0.727 0.857) 1.626 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( -0.630 10.287 2.194) 10.537 2.985 ( 2.530 4.706 1.267) 5.491 3.556 ( -3.728 -4.128 0.035) 5.562 3.675 ( -4.820 15.118 -0.905) 15.894 3.995 ( -0.022 0.696 -0.456) 0.833 4.251 ( 11.666 -0.174 3.824) 12.278 4.840 ( -0.008 -0.281 -0.291) 0.404 5.329 ( -10.414 4.293 -1.444) 11.356 6.391 ( 13.203 -0.606 -3.719) 13.730 7.624 ( 7.632 5.442 0.181) 9.375 8.382 ( -2.758 -7.065 -0.139) 7.585 8.812 ( -2.858 7.721 -1.218) 8.322 9.041 ( 0.203 4.523 1.124) 4.665 9.667 ( 3.374 -1.237 0.493) 3.627 9.970 ( 0.567 0.785 0.724) 1.209 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( -4.584 7.939 -0.000) 9.168 3.039 ( -1.640 2.840 -0.000) 3.280 3.493 ( 1.009 -1.748 0.000) 2.018 3.709 ( -8.117 14.059 -0.000) 16.234 3.992 ( -0.094 0.163 -0.000) 0.188 4.385 ( 4.935 -8.548 0.000) 9.870 4.814 ( -0.383 0.663 -0.000) 0.766 5.260 ( -6.417 11.114 -0.000) 12.834 6.509 ( 4.771 -8.264 -0.000) 9.542 7.733 ( -0.391 0.676 -0.000) 0.781 8.310 ( 2.799 -4.849 0.000) 5.599 8.826 ( -3.983 6.898 -0.000) 7.965 9.066 ( -2.216 3.839 0.000) 4.432 9.691 ( 1.831 -3.172 -0.000) 3.663 9.980 ( -0.641 1.110 0.000) 1.282 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( 8.109 14.045 0.000) 16.218 2.879 ( 4.342 7.520 0.000) 8.683 3.658 ( 4.785 8.288 0.000) 9.571 3.707 ( -0.892 -1.545 0.000) 1.784 3.878 ( 5.367 9.295 0.000) 10.733 4.035 ( 0.317 0.550 0.000) 0.635 4.780 ( 1.635 2.832 0.000) 3.270 5.633 ( -4.508 -7.808 0.000) 9.016 5.929 ( 8.457 14.648 0.000) 16.914 7.344 ( 6.082 10.535 0.000) 12.165 8.519 ( -3.980 -6.894 0.000) 7.961 8.862 ( 3.765 6.521 0.000) 7.530 8.938 ( 2.562 4.438 0.000) 5.125 9.564 ( 2.014 3.488 0.000) 4.028 9.933 ( 0.207 0.359 0.000) 0.414 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( 3.993 11.066 1.369) 11.844 2.999 ( 2.068 5.907 0.024) 6.259 3.576 ( -3.807 -5.441 -0.069) 6.641 3.871 ( 0.891 13.119 -0.008) 13.149 4.007 ( -0.587 1.542 -1.358) 2.137 4.082 ( 7.227 0.991 2.317) 7.654 4.834 ( 1.047 1.274 0.056) 1.650 5.515 ( -5.054 2.721 0.189) 5.743 6.179 ( 9.165 2.058 -2.310) 9.673 7.561 ( 6.867 8.318 0.049) 10.786 8.364 ( -4.211 -8.275 -0.044) 9.285 8.947 ( -2.182 8.298 -1.865) 8.780 9.046 ( 4.176 3.183 1.923) 5.592 9.609 ( 1.538 -0.565 0.125) 1.643 9.964 ( 1.446 1.877 0.323) 2.392 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( -2.611 9.017 0.483) 9.400 3.094 ( 0.889 5.810 0.350) 5.888 3.464 ( -1.657 -4.756 -0.109) 5.037 3.971 ( -4.382 12.381 0.306) 13.137 3.997 ( -0.580 0.116 -0.827) 1.017 4.203 ( 6.700 -4.247 1.284) 8.036 4.832 ( -0.980 -0.197 -0.325) 1.052 5.498 ( -6.086 11.230 0.168) 12.774 6.298 ( 7.841 -8.069 -1.222) 11.317 7.737 ( 3.338 5.633 0.049) 6.548 8.220 ( -0.883 -8.310 -0.050) 8.357 8.976 ( -3.722 7.740 -0.684) 8.616 9.125 ( 0.495 3.326 0.753) 3.446 9.618 ( 1.963 -3.280 0.029) 3.823 10.003 ( 0.152 2.072 0.188) 2.086 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.117 ( 3.902 6.758 0.000) 7.804 3.126 ( 3.395 5.880 0.000) 6.789 3.454 ( -3.518 -6.093 0.000) 7.035 4.009 ( -0.016 -0.028 0.000) 0.032 4.083 ( 4.080 7.066 0.000) 8.160 4.105 ( 0.140 0.242 0.000) 0.280 4.840 ( -0.278 -0.481 0.000) 0.555 5.639 ( 4.702 8.145 0.000) 9.405 6.153 ( -2.269 -3.931 0.000) 4.539 7.735 ( 4.828 8.362 0.000) 9.655 8.183 ( -5.085 -8.807 0.000) 10.169 9.093 ( 1.779 3.081 0.000) 3.558 9.101 ( 2.559 4.432 0.000) 5.118 9.578 ( -1.145 -1.984 0.000) 2.291 10.013 ( 1.321 2.288 0.000) 2.642 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( -2.336 4.047 -0.000) 4.673 3.214 ( -3.045 5.274 -0.000) 6.090 3.362 ( 2.726 -4.721 0.000) 5.452 4.013 ( -1.054 1.825 -0.000) 2.108 4.100 ( 2.703 -4.682 0.000) 5.406 4.157 ( -2.756 4.774 -0.000) 5.512 4.832 ( -0.031 0.054 -0.000) 0.062 5.757 ( -7.242 12.543 -0.000) 14.484 6.083 ( 6.613 -11.454 -0.000) 13.226 7.860 ( -3.385 5.863 -0.000) 6.770 8.053 ( 4.109 -7.117 0.000) 8.218 9.113 ( -2.845 4.928 -0.000) 5.690 9.165 ( -0.109 0.188 0.000) 0.217 9.552 ( 1.340 -2.320 -0.000) 2.679 10.040 ( -0.618 1.070 0.000) 1.236 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.000 0.000 27.592) 27.592 0.606 ( 0.000 -0.000 27.592) 27.592 1.171 ( 0.000 -0.000 53.492) 53.492 2.601 ( 0.000 -0.000 -4.641) 4.641 2.601 ( 0.000 -0.000 -4.641) 4.641 4.119 ( 0.000 0.000 -0.194) 0.194 4.763 ( 0.000 0.000 0.862) 0.862 4.763 ( 0.000 -0.000 0.862) 0.862 6.702 ( 0.000 0.000 -14.798) 14.798 8.355 ( 0.000 0.000 -1.310) 1.310 8.355 ( 0.000 -0.000 -1.310) 1.310 8.596 ( 0.000 0.000 3.005) 3.005 8.596 ( 0.000 -0.000 3.005) 3.005 8.867 ( 0.000 0.000 -4.078) 4.078 9.519 ( -0.000 0.000 8.930) 8.930 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 21.639 12.493 17.414) 30.456 0.957 ( 20.481 11.825 20.510) 31.304 1.593 ( 32.774 18.922 34.902) 51.481 2.606 ( 2.089 1.206 -5.912) 6.386 2.782 ( 12.518 7.227 -3.499) 14.872 4.063 ( -3.159 -1.824 -1.161) 3.828 4.763 ( -0.213 -0.123 0.857) 0.891 4.812 ( 3.195 1.845 -0.121) 3.691 6.645 ( -4.714 -2.721 -13.806) 14.840 7.381 ( -33.050 -19.081 39.361) 54.824 8.327 ( -0.355 -0.205 -1.497) 1.552 8.625 ( 6.613 3.818 -2.579) 8.060 8.656 ( 2.938 1.696 3.129) 4.615 8.987 ( -0.546 -0.315 5.944) 5.978 9.911 ( 10.754 6.209 -12.940) 17.935 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 22.765 13.144 11.238) 28.589 1.477 ( 21.993 12.698 15.023) 29.506 2.519 ( 40.770 23.539 16.394) 49.850 2.697 ( 5.294 3.056 -6.588) 8.987 3.130 ( 15.151 8.747 -3.703) 17.882 3.996 ( -2.499 -1.443 -2.649) 3.917 4.756 ( -0.287 -0.166 0.652) 0.732 4.899 ( 4.244 2.450 -0.115) 4.902 6.464 ( -10.691 -6.173 -10.440) 16.168 6.964 ( -6.083 -3.512 23.595) 24.619 8.342 ( 1.605 0.927 -1.194) 2.205 8.729 ( 3.129 1.806 2.728) 4.527 8.783 ( 3.488 2.014 -3.927) 5.625 8.993 ( 4.159 2.401 6.657) 8.208 10.027 ( 1.354 0.782 -6.878) 7.054 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 19.198 11.084 12.294) 25.349 2.009 ( 22.531 13.008 5.522) 26.596 2.846 ( 6.818 3.936 -6.973) 10.516 3.363 ( 20.842 12.033 -1.031) 24.088 3.512 ( 23.056 13.312 5.168) 27.120 3.937 ( -2.496 -1.441 -1.823) 3.410 4.755 ( 0.364 0.210 0.546) 0.689 5.038 ( 8.448 4.877 -0.208) 9.757 6.159 ( -14.029 -8.100 -6.323) 17.390 6.965 ( 4.671 2.697 12.096) 13.244 8.401 ( 3.211 1.854 -0.730) 3.778 8.755 ( -3.655 -2.110 -2.929) 5.137 8.802 ( 2.901 1.675 2.230) 4.024 9.208 ( 11.201 6.467 3.079) 13.295 10.030 ( -0.634 -0.366 -3.729) 3.800 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( 13.747 7.937 9.951) 18.735 2.504 ( 17.955 10.366 1.688) 20.801 3.008 ( 6.553 3.784 -6.641) 10.068 3.619 ( 7.126 4.114 -5.966) 10.164 3.849 ( -2.461 -1.421 0.430) 2.874 4.061 ( 13.939 8.048 5.167) 16.905 4.779 ( 1.629 0.941 0.596) 1.973 5.358 ( 17.435 10.066 1.063) 20.160 5.827 ( -12.219 -7.055 -5.673) 15.207 7.145 ( 9.788 5.651 6.588) 13.082 8.488 ( 3.916 2.261 -0.120) 4.523 8.651 ( -4.855 -2.803 -4.027) 6.902 8.867 ( 2.577 1.488 1.808) 3.482 9.464 ( 9.625 5.557 2.063) 11.304 10.011 ( -0.806 -0.465 -2.371) 2.547 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 6.439 3.718 5.291) 9.126 2.823 ( 8.350 4.821 -1.880) 9.823 3.157 ( 5.998 3.463 -3.459) 7.741 3.700 ( -2.470 -1.426 -0.122) 2.855 3.860 ( 5.870 3.389 -2.263) 7.146 4.269 ( 6.386 3.687 3.149) 8.018 4.829 ( 2.383 1.376 0.444) 2.787 5.377 ( -14.094 -8.137 -1.173) 16.316 5.994 ( 21.919 12.655 -2.816) 25.466 7.403 ( 11.116 6.418 3.303) 13.254 8.527 ( -5.464 -3.155 -5.116) 8.123 8.580 ( 3.564 2.058 0.635) 4.164 8.924 ( 2.095 1.210 1.522) 2.858 9.650 ( 5.753 3.321 1.512) 6.812 9.995 ( -0.543 -0.313 -1.522) 1.646 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( 0.181 0.105 -0.683) 0.714 2.928 ( 1.291 0.745 -5.124) 5.337 3.292 ( 5.089 2.938 1.566) 6.081 3.608 ( -3.956 -2.284 1.676) 4.866 3.965 ( 1.483 0.856 -1.307) 2.155 4.504 ( 13.786 7.959 3.011) 16.201 4.878 ( 1.385 0.800 -0.179) 1.610 5.008 ( -15.865 -9.159 -2.830) 18.536 6.468 ( 15.900 9.180 -0.959) 18.384 7.643 ( 8.150 4.705 1.489) 9.528 8.400 ( -4.701 -2.714 -6.125) 8.184 8.652 ( 2.344 1.353 1.408) 3.051 8.964 ( 1.183 0.683 1.362) 1.930 9.741 ( 2.056 1.187 0.464) 2.419 9.980 ( -0.830 -0.479 -0.597) 1.129 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( -3.237 -1.869 -4.071) 5.527 2.907 ( -2.914 -1.682 -7.809) 8.503 3.389 ( 2.840 1.639 4.459) 5.535 3.548 ( -0.463 -0.267 1.924) 1.996 3.969 ( -0.323 -0.186 -1.556) 1.600 4.597 ( -14.699 -8.487 -3.991) 17.436 4.884 ( -0.962 -0.555 -1.017) 1.506 4.905 ( 15.015 8.669 4.682) 17.959 6.710 ( 3.911 2.258 1.431) 4.737 7.746 ( -0.354 -0.205 1.072) 1.147 8.336 ( 0.071 0.041 -7.031) 7.032 8.688 ( 0.670 0.387 2.043) 2.185 8.976 ( -0.242 -0.140 1.214) 1.245 9.755 ( -0.854 -0.493 -0.508) 1.109 9.955 ( -1.048 -0.605 -0.565) 1.335 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -5.471 -3.159 -4.538) 7.779 2.791 ( -6.710 -3.874 -9.987) 12.640 3.418 ( -0.605 -0.350 4.823) 4.873 3.592 ( 3.825 2.209 1.119) 4.557 3.949 ( -2.436 -1.406 -2.810) 3.976 4.261 ( -11.390 -6.576 -3.280) 13.555 4.836 ( -2.803 -1.619 -1.607) 3.614 5.258 ( 13.284 7.670 4.934) 16.114 6.651 ( -8.527 -4.923 5.155) 11.114 7.633 ( -8.156 -4.709 1.455) 9.530 8.400 ( 4.510 2.604 -6.798) 8.563 8.684 ( -0.965 -0.557 2.514) 2.750 8.951 ( -1.894 -1.093 0.876) 2.356 9.696 ( -4.029 -2.326 -1.090) 4.778 9.940 ( -0.199 -0.115 -1.730) 1.745 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( -8.493 -4.903 -2.851) 10.213 2.584 ( -10.855 -6.267 -10.289) 16.216 3.354 ( -4.804 -2.774 3.445) 6.530 3.701 ( 4.394 2.537 0.648) 5.114 3.795 ( -8.829 -5.097 -6.722) 12.211 4.115 ( -2.692 -1.554 0.220) 3.117 4.767 ( -2.593 -1.497 -1.641) 3.414 5.506 ( 6.364 3.674 3.093) 7.973 6.356 ( -13.881 -8.014 8.803) 18.286 7.397 ( -10.900 -6.293 3.516) 13.068 8.523 ( 5.473 3.160 -5.786) 8.569 8.645 ( -2.183 -1.260 2.920) 3.857 8.888 ( -3.263 -1.884 0.215) 3.774 9.568 ( -6.680 -3.857 -1.678) 7.894 9.941 ( 0.175 0.101 -2.903) 2.910 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( -13.135 -7.583 0.087) 15.167 2.261 ( -16.173 -9.338 -6.205) 19.679 3.198 ( -7.847 -4.531 1.411) 9.170 3.576 ( -8.718 -5.033 -8.590) 13.233 3.788 ( 0.163 0.094 0.033) 0.191 4.007 ( -7.149 -4.128 2.561) 8.644 4.724 ( -0.963 -0.556 -1.224) 1.653 5.466 ( -9.996 -5.771 4.365) 12.340 6.166 ( 0.536 0.310 5.408) 5.443 7.144 ( -9.505 -5.488 7.335) 13.201 8.585 ( -2.782 -1.606 3.316) 4.617 8.651 ( 5.069 2.927 -4.145) 7.173 8.800 ( -3.952 -2.282 -0.667) 4.612 9.378 ( -9.087 -5.247 -1.172) 10.558 9.949 ( 0.534 0.308 -4.268) 4.312 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -18.207 -10.512 3.476) 21.309 1.829 ( -19.411 -11.207 1.823) 22.488 3.001 ( -8.259 -4.768 -0.211) 9.539 3.326 ( -14.879 -8.591 -6.104) 18.233 3.472 ( -24.131 -13.932 4.677) 28.254 3.948 ( 1.710 0.987 -0.596) 2.062 4.718 ( 0.355 0.205 -0.667) 0.782 5.196 ( -10.049 -5.802 5.454) 12.822 6.298 ( 8.232 4.752 -3.266) 10.050 6.978 ( -3.662 -2.114 13.964) 14.591 8.518 ( -2.677 -1.545 3.446) 4.629 8.705 ( -3.883 -2.242 -1.276) 4.662 8.755 ( 3.215 1.856 -3.209) 4.907 9.146 ( -9.706 -5.604 1.652) 11.328 9.967 ( 0.867 0.500 -6.119) 6.200 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -21.020 -12.136 7.982) 25.550 1.363 ( -18.926 -10.927 13.197) 25.530 2.600 ( -39.178 -22.619 16.397) 48.119 2.817 ( -6.923 -3.997 -1.469) 8.127 3.050 ( -15.009 -8.665 -7.826) 19.016 4.001 ( 2.431 1.404 -1.974) 3.432 4.734 ( 0.812 0.469 -0.061) 0.939 4.997 ( -7.153 -4.130 2.617) 8.665 6.499 ( 7.781 4.493 -10.294) 13.663 7.006 ( 7.035 4.062 25.741) 26.992 8.460 ( -2.216 -1.279 2.564) 3.622 8.622 ( -2.892 -1.670 -0.701) 3.412 8.747 ( -5.215 -3.011 -5.873) 8.412 8.989 ( -1.663 -0.960 8.077) 8.302 9.978 ( -0.419 -0.242 -8.860) 8.874 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -17.298 -9.987 17.057) 26.266 0.949 ( -15.780 -9.110 24.727) 30.715 1.655 ( -36.279 -20.946 32.155) 52.810 2.677 ( -4.671 -2.697 -2.971) 6.158 2.722 ( -10.916 -6.302 -6.383) 14.128 4.065 ( 2.997 1.730 -1.030) 3.610 4.752 ( 0.666 0.384 0.516) 0.926 4.843 ( -5.546 -3.202 0.204) 6.407 6.647 ( 4.426 2.555 -13.621) 14.548 7.414 ( 31.282 18.061 39.546) 53.560 8.407 ( -2.260 -1.305 0.230) 2.620 8.579 ( -0.516 -0.298 1.508) 1.621 8.595 ( -5.199 -3.002 -3.696) 7.050 8.998 ( 0.226 0.131 7.213) 7.217 9.891 ( -9.351 -5.399 -13.487) 17.276 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 18.430 17.120 16.098) 29.865 1.281 ( 16.160 20.201 11.490) 28.306 2.294 ( 19.523 41.300 19.821) 49.797 2.732 ( -0.019 9.589 -5.178) 10.898 2.986 ( 11.088 12.183 -4.381) 17.046 4.015 ( -1.659 -2.533 -2.257) 3.776 4.748 ( 0.363 -0.953 0.464) 1.120 4.913 ( 0.217 6.966 0.745) 7.009 6.537 ( -5.318 -7.614 -11.697) 14.936 7.039 ( -8.226 -10.364 28.924) 31.807 8.395 ( -2.835 5.272 -0.960) 6.063 8.638 ( 5.508 -0.083 2.905) 6.228 8.742 ( 4.794 4.923 -4.931) 8.457 8.989 ( 0.361 1.203 7.828) 7.928 9.990 ( 2.567 0.836 -9.112) 9.503 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 18.710 14.237 12.071) 26.429 1.851 ( 19.312 20.348 5.775) 28.642 2.846 ( 3.004 11.451 -5.394) 13.009 3.106 ( 23.900 26.905 7.231) 36.707 3.325 ( 13.971 11.420 -1.490) 18.106 3.958 ( -1.942 -2.184 -2.117) 3.609 4.746 ( 0.471 -0.708 0.642) 1.066 5.011 ( 2.683 8.211 0.567) 8.657 6.295 ( -10.975 -9.585 -6.958) 16.148 6.937 ( 0.846 1.289 15.601) 15.677 8.425 ( -0.743 6.340 -1.121) 6.481 8.739 ( 4.065 -0.273 1.340) 4.289 8.784 ( -0.206 -1.067 -1.587) 1.923 9.114 ( 7.421 8.187 3.904) 11.719 10.008 ( 0.948 -2.381 -5.185) 5.784 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( 17.319 11.625 8.797) 22.638 2.357 ( 14.908 16.992 3.081) 22.814 3.018 ( 2.530 12.520 -6.097) 14.153 3.515 ( 9.677 4.937 -6.452) 12.635 3.815 ( 13.603 9.192 5.889) 17.442 3.914 ( 3.065 1.738 0.196) 3.529 4.757 ( 1.401 0.065 0.900) 1.667 5.229 ( 10.533 13.782 0.422) 17.352 5.975 ( -13.169 -9.318 -4.357) 16.710 7.051 ( 6.952 5.647 8.464) 12.323 8.493 ( 0.746 6.446 -0.777) 6.535 8.687 ( -3.309 -3.879 -3.914) 6.427 8.851 ( 3.001 3.183 2.958) 5.281 9.354 ( 9.259 7.062 2.111) 11.835 9.991 ( 0.678 -3.017 -3.212) 4.459 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 9.844 9.352 7.175) 15.357 2.712 ( 9.741 8.161 -1.546) 12.802 3.192 ( 1.472 13.787 -4.257) 14.504 3.693 ( 4.129 2.510 -3.884) 6.200 3.817 ( 0.529 -0.581 -0.660) 1.026 4.159 ( 8.493 1.475 3.451) 9.285 4.799 ( 2.448 1.074 0.997) 2.853 5.556 ( -7.346 2.803 1.850) 8.078 5.758 ( 12.645 5.679 -5.084) 14.765 7.276 ( 10.180 6.765 4.479) 13.017 8.552 ( -1.638 -2.124 -3.884) 4.720 8.601 ( -1.453 3.767 -1.036) 4.168 8.929 ( 1.293 4.332 2.391) 5.114 9.564 ( 7.426 3.850 1.727) 8.541 9.978 ( 0.975 -2.283 -2.188) 3.309 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 0.690 6.201 2.161) 6.603 2.889 ( 4.687 2.397 -3.768) 6.474 3.343 ( -0.509 13.183 -1.157) 13.244 3.648 ( -3.783 -3.274 0.952) 5.093 3.936 ( 4.316 3.301 -1.747) 5.707 4.317 ( 11.174 1.217 2.423) 11.499 4.851 ( 1.672 0.485 0.644) 1.856 5.254 ( -16.530 -2.898 -2.213) 16.927 6.228 ( 20.131 9.045 -1.600) 22.128 7.528 ( 10.040 5.542 1.948) 11.633 8.434 ( -4.072 -5.599 -5.951) 9.129 8.667 ( 0.305 6.067 1.090) 6.172 8.986 ( -0.150 4.451 1.990) 4.878 9.692 ( 4.263 0.682 1.076) 4.450 9.977 ( 0.574 -1.003 -1.180) 1.652 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( -4.217 4.203 -2.340) 6.397 2.942 ( -0.869 1.291 -5.498) 5.714 3.444 ( -1.709 10.090 1.569) 10.354 3.561 ( -2.232 -1.533 2.095) 3.424 3.977 ( -0.250 0.501 -1.105) 1.239 4.558 ( 10.056 -4.788 1.601) 11.252 4.820 ( -2.723 -1.512 0.358) 3.135 5.026 ( -8.053 7.911 -2.206) 11.503 6.579 ( 12.095 1.195 -0.095) 12.155 7.713 ( 4.836 1.986 0.842) 5.295 8.324 ( -1.404 -4.505 -6.851) 8.319 8.721 ( -0.914 5.180 1.899) 5.592 9.013 ( -1.581 3.633 1.717) 4.318 9.739 ( 1.558 -1.252 0.068) 2.000 9.969 ( -0.779 -0.331 -0.491) 0.979 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( -7.313 4.010 -3.742) 9.141 2.884 ( -5.914 -0.343 -8.020) 9.971 3.492 ( -2.725 7.039 2.964) 8.109 3.554 ( 1.390 1.424 1.805) 2.687 3.974 ( -0.815 0.723 -1.402) 1.776 4.384 ( -10.863 -10.650 -3.108) 15.527 4.858 ( 0.026 -0.691 0.003) 0.691 5.141 ( 8.176 11.097 2.504) 14.009 6.667 ( 0.422 -6.230 2.829) 6.855 7.706 ( -4.572 -3.328 0.798) 5.711 8.324 ( 4.582 -1.087 -7.244) 8.640 8.739 ( -2.578 4.520 2.568) 5.803 9.002 ( -3.037 2.241 1.367) 4.014 9.722 ( -1.429 -2.539 -0.515) 2.959 9.948 ( -1.020 -0.186 -1.136) 1.538 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( -10.533 3.402 -2.862) 11.433 2.735 ( -9.745 -1.072 -9.749) 13.826 3.467 ( -6.923 4.497 2.996) 8.782 3.638 ( 5.177 2.115 0.523) 5.617 3.912 ( -7.829 -2.195 -4.128) 9.119 4.140 ( -4.278 -4.821 -1.208) 6.557 4.806 ( -3.283 -1.252 -1.272) 3.737 5.409 ( 9.525 6.515 3.178) 11.970 6.480 ( -10.174 -10.941 6.636) 16.348 7.521 ( -9.699 -5.736 1.963) 11.438 8.431 ( 6.700 0.590 -6.755) 9.533 8.724 ( -4.174 4.282 3.131) 6.750 8.951 ( -4.300 0.714 0.797) 4.432 9.636 ( -4.727 -3.199 -1.046) 5.803 9.933 ( -0.089 -0.737 -2.341) 2.455 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -14.796 0.886 -0.247) 14.825 2.504 ( -15.516 -0.393 -8.560) 17.725 3.345 ( -9.915 1.553 1.514) 10.149 3.692 ( -10.055 -4.074 -6.750) 12.777 3.754 ( 4.194 1.575 -0.534) 4.512 4.066 ( -3.283 -3.129 1.391) 4.744 4.743 ( -2.089 -0.816 -1.051) 2.476 5.550 ( -1.213 0.664 1.707) 2.197 6.173 ( -7.236 -9.167 8.451) 14.416 7.273 ( -10.805 -5.322 4.774) 12.956 8.554 ( 5.761 0.374 -5.522) 7.989 8.685 ( -4.622 4.404 3.369) 7.219 8.866 ( -5.043 -0.674 0.137) 5.090 9.490 ( -7.786 -3.125 -1.229) 8.480 9.929 ( 0.855 -1.171 -3.469) 3.760 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( -19.512 -2.095 3.812) 19.991 2.167 ( -22.427 1.239 -3.730) 22.769 3.155 ( -11.683 -0.303 -0.140) 11.688 3.470 ( -9.907 -5.053 -8.951) 14.276 3.742 ( -12.799 -4.035 3.082) 13.770 3.935 ( -1.989 -2.021 1.227) 3.089 4.719 ( -0.301 0.160 -0.512) 0.615 5.345 ( -13.569 -5.552 4.573) 15.358 6.157 ( 8.798 -1.596 1.111) 9.010 7.053 ( -7.936 -3.166 9.254) 12.595 8.584 ( -3.380 0.866 0.679) 3.555 8.706 ( 3.157 2.218 -1.674) 4.205 8.763 ( -5.010 -1.442 -0.066) 5.214 9.296 ( -10.525 -2.124 0.085) 10.738 9.943 ( 1.690 -0.502 -4.838) 5.149 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -22.510 -0.709 10.341) 24.782 1.737 ( -27.105 2.362 2.103) 27.289 2.928 ( -11.697 -3.699 -1.493) 12.358 3.127 ( -30.540 -7.725 4.942) 31.887 3.279 ( -19.099 -3.508 -2.282) 19.552 3.962 ( 2.755 0.253 -1.599) 3.196 4.728 ( 0.551 0.750 -0.012) 0.931 5.087 ( -8.758 -4.861 3.264) 10.535 6.346 ( 11.732 -0.100 -6.194) 13.267 6.950 ( -0.554 -0.988 16.822) 16.860 8.506 ( -4.456 -1.860 0.663) 4.874 8.671 ( -4.171 0.595 1.255) 4.396 8.775 ( 1.873 0.467 -3.547) 4.038 9.091 ( -9.977 -0.039 3.851) 10.694 9.975 ( 1.370 0.790 -6.495) 6.684 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 13.902 16.515 6.946) 22.677 2.260 ( 16.851 18.113 0.177) 24.740 3.124 ( 3.498 14.406 -3.464) 15.224 3.417 ( 6.691 8.324 -7.302) 12.938 3.700 ( 11.795 17.074 6.005) 21.604 3.914 ( -1.274 -1.244 -0.532) 1.858 4.732 ( 0.999 -0.399 0.588) 1.226 5.248 ( 4.646 14.821 2.167) 15.683 6.093 ( -10.483 -9.145 -2.132) 14.073 7.019 ( 3.611 6.419 9.588) 12.090 8.566 ( -0.337 5.743 -1.713) 6.002 8.704 ( -2.348 -1.827 -3.545) 4.628 8.798 ( 5.727 2.333 4.109) 7.425 9.293 ( 6.613 8.555 1.515) 10.919 9.949 ( -0.062 -2.853 -4.448) 5.284 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 13.105 13.003 4.603) 19.027 2.656 ( 9.311 11.398 -1.201) 14.766 3.337 ( 1.899 16.923 -3.250) 17.337 3.620 ( 7.782 5.942 -6.712) 11.871 3.808 ( -1.296 -3.411 0.448) 3.676 4.031 ( 7.326 3.693 2.868) 8.691 4.763 ( 2.393 0.677 1.241) 2.779 5.573 ( 12.556 16.318 -0.083) 20.590 5.799 ( -13.193 -5.740 0.150) 14.388 7.194 ( 7.104 7.914 5.277) 11.872 8.558 ( -2.524 -4.117 -5.527) 7.339 8.688 ( -1.437 7.432 -0.350) 7.578 8.928 ( 4.482 3.915 4.069) 7.209 9.485 ( 6.283 5.377 1.290) 8.370 9.927 ( 1.135 -2.638 -3.203) 4.302 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( 6.803 10.540 4.047) 13.182 2.840 ( 3.381 5.056 -4.453) 7.538 3.524 ( -0.913 15.983 -2.405) 16.189 3.677 ( -3.095 -2.682 -0.012) 4.096 3.879 ( 7.014 5.542 -2.837) 9.379 4.149 ( 6.938 -1.632 1.910) 7.379 4.824 ( 2.549 1.290 1.323) 3.148 5.504 ( -13.479 -3.175 -1.387) 13.917 5.992 ( 15.893 11.486 -0.569) 19.617 7.418 ( 8.852 6.885 2.325) 11.453 8.438 ( -3.763 -6.802 -6.333) 10.027 8.756 ( -1.177 8.888 0.773) 8.998 9.030 ( 1.693 4.935 3.439) 6.248 9.617 ( 4.571 1.246 1.275) 4.906 9.939 ( 2.154 -0.903 -2.079) 3.127 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( -3.108 7.644 -1.028) 8.316 2.958 ( 2.715 4.853 -2.701) 6.183 3.547 ( -3.173 -2.710 -0.960) 4.282 3.671 ( -3.824 13.651 0.626) 14.191 3.983 ( 0.816 1.355 -0.718) 1.737 4.316 ( 11.808 -1.725 2.247) 12.143 4.844 ( -1.172 -0.816 0.706) 1.593 5.283 ( -11.185 5.622 -2.726) 12.812 6.339 ( 14.583 1.228 -1.012) 14.670 7.630 ( 7.422 4.383 0.371) 8.627 8.300 ( -2.912 -7.287 -6.728) 10.336 8.819 ( -1.922 8.324 1.748) 8.720 9.088 ( -1.025 4.921 2.812) 5.759 9.680 ( 2.967 -1.673 0.741) 3.486 9.969 ( 0.907 0.491 -0.939) 1.394 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( -6.260 7.485 -2.605) 10.099 2.990 ( -4.047 3.271 -4.241) 6.713 3.495 ( 1.323 -1.922 0.383) 2.364 3.719 ( -6.458 12.515 0.562) 14.094 3.994 ( -0.248 1.337 0.129) 1.366 4.381 ( -0.460 -10.004 0.400) 10.022 4.830 ( 1.578 1.071 1.119) 2.210 5.234 ( -4.368 11.146 -2.334) 12.197 6.516 ( 8.045 -6.940 0.517) 10.638 7.729 ( -0.164 -0.150 -0.216) 0.310 8.224 ( 2.787 -4.790 -7.279) 9.148 8.857 ( -3.126 7.697 2.665) 8.724 9.094 ( -3.294 3.703 2.206) 5.425 9.694 ( 1.237 -2.983 0.304) 3.244 9.972 ( -1.247 0.631 -0.803) 1.612 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( -9.634 6.305 -2.752) 11.838 2.902 ( -8.033 2.416 -5.662) 10.121 3.557 ( 5.352 0.924 0.253) 5.437 3.691 ( -9.201 8.947 0.102) 12.834 4.001 ( -1.859 1.856 0.000) 2.627 4.179 ( -7.492 -8.817 -1.982) 11.739 4.848 ( -1.651 -0.372 0.243) 1.710 5.346 ( 4.528 8.592 0.262) 9.716 6.475 ( -1.998 -11.473 3.417) 12.137 7.625 ( -7.636 -4.062 0.326) 8.655 8.298 ( 7.625 -1.205 -7.295) 10.621 8.866 ( -4.560 7.290 3.459) 9.268 9.047 ( -4.853 1.538 1.500) 5.307 9.661 ( -1.454 -2.949 0.053) 3.288 9.943 ( -1.886 -0.275 -1.720) 2.567 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( -13.554 3.354 -1.797) 14.077 2.769 ( -10.929 4.215 -5.537) 12.956 3.574 ( -11.341 4.811 -0.940) 12.355 3.677 ( 5.740 1.855 0.094) 6.033 3.862 ( -12.124 -2.449 -4.263) 13.083 4.065 ( -0.194 -2.379 0.624) 2.467 4.786 ( -3.502 -0.495 -0.270) 3.547 5.522 ( 6.079 4.503 0.253) 7.569 6.227 ( -10.254 -12.722 6.508) 17.589 7.415 ( -10.337 -4.042 2.335) 11.342 8.434 ( 7.666 -0.034 -6.937) 10.339 8.841 ( -6.109 6.090 3.754) 9.407 8.958 ( -5.481 -0.336 1.110) 5.602 9.581 ( -4.778 -1.696 -0.212) 5.074 9.910 ( -0.638 -1.206 -2.830) 3.142 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( -18.062 1.959 1.767) 18.253 2.574 ( -16.945 5.267 -3.814) 18.150 3.392 ( -13.210 1.749 -1.099) 13.370 3.609 ( -11.257 -3.191 -7.801) 14.062 3.786 ( 3.647 1.439 0.404) 3.941 4.005 ( -5.522 -1.763 2.109) 6.168 4.738 ( -1.668 0.485 0.258) 1.756 5.550 ( -10.460 -0.103 0.208) 10.463 5.985 ( 2.373 -9.040 5.258) 10.724 7.192 ( -10.349 -2.093 5.409) 11.863 8.558 ( 5.569 0.104 -5.990) 8.180 8.762 ( -6.145 0.046 1.411) 6.306 8.863 ( -5.718 2.164 3.020) 6.820 9.456 ( -8.118 -0.041 0.108) 8.119 9.906 ( 1.375 -0.461 -3.755) 4.026 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.700 ( 10.105 10.719 -0.586) 14.743 2.842 ( 5.940 7.399 -1.833) 9.664 3.625 ( 3.754 7.203 -3.276) 8.758 3.710 ( -0.372 0.107 0.247) 0.459 3.826 ( 6.239 10.306 -3.768) 12.622 4.054 ( 1.873 -0.544 1.307) 2.348 4.792 ( 2.587 2.225 0.979) 3.550 5.594 ( -1.833 -6.215 -2.021) 6.788 5.993 ( -0.634 15.305 4.151) 15.871 7.371 ( 5.310 9.037 2.483) 10.772 8.435 ( -3.890 -6.971 -6.782) 10.475 8.866 ( 0.185 8.612 0.719) 8.644 8.998 ( 6.006 2.584 4.387) 7.874 9.572 ( 2.773 3.102 0.783) 4.234 9.902 ( 1.184 0.460 -2.847) 3.117 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( 5.247 6.011 -4.617) 9.219 2.983 ( 1.816 9.233 1.963) 9.612 3.563 ( -3.697 -5.427 -1.209) 6.677 3.850 ( 1.111 11.903 -1.736) 12.080 3.987 ( 1.082 4.017 -0.492) 4.189 4.125 ( 7.893 -0.077 1.511) 8.037 4.847 ( 0.682 0.697 0.994) 1.393 5.490 ( -5.294 2.445 -2.111) 6.202 6.156 ( 6.141 3.810 -0.068) 7.227 7.561 ( 6.299 6.972 0.059) 9.396 8.282 ( -4.127 -8.206 -6.803) 11.430 8.945 ( -1.530 8.946 1.481) 9.196 9.115 ( 3.437 2.992 3.957) 6.035 9.621 ( 1.617 -0.758 0.938) 2.017 9.951 ( 2.224 1.907 -1.559) 3.319 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( -2.123 7.240 -3.988) 8.533 3.092 ( -1.021 7.366 0.667) 7.467 3.453 ( -1.111 -5.207 -0.843) 5.391 3.935 ( -3.079 8.191 -2.437) 9.083 4.025 ( -0.724 4.877 2.032) 5.332 4.239 ( 5.519 -5.411 2.211) 8.039 4.834 ( -0.876 -0.126 0.370) 0.960 5.465 ( -6.545 11.327 -3.053) 13.433 6.275 ( 8.986 -7.158 -0.988) 11.531 7.719 ( 3.468 4.418 -1.540) 5.824 8.140 ( -1.081 -7.936 -6.707) 10.447 8.997 ( -2.708 8.471 2.476) 9.232 9.172 ( -0.739 2.907 3.098) 4.312 9.629 ( 1.835 -3.037 1.024) 3.693 9.996 ( 0.184 1.867 -0.852) 2.061 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( -7.258 5.406 -4.353) 10.042 3.076 ( -6.883 4.904 -0.073) 8.452 3.459 ( 5.274 -1.476 -0.543) 5.503 3.935 ( -5.935 7.278 -2.475) 9.712 4.043 ( -2.077 3.002 2.594) 4.479 4.190 ( -2.387 -7.373 0.357) 7.758 4.846 ( 1.251 0.389 0.840) 1.556 5.462 ( -6.048 10.270 -2.884) 12.262 6.320 ( 5.878 -10.953 0.421) 12.438 7.717 ( -5.696 -0.741 -1.529) 5.944 8.139 ( 7.372 -3.060 -6.904) 10.553 9.023 ( -3.822 7.813 3.404) 9.340 9.145 ( -4.327 0.708 2.205) 4.908 9.628 ( 1.450 -2.929 0.972) 3.410 9.989 ( -2.433 0.857 -1.075) 2.795 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( -10.290 3.030 -4.574) 11.661 2.980 ( -8.624 3.380 0.078) 9.263 3.568 ( 6.622 0.111 -0.890) 6.683 3.844 ( -11.130 4.928 -2.394) 12.406 4.036 ( -0.699 -3.341 -0.132) 3.416 4.044 ( -7.464 1.009 0.398) 7.543 4.843 ( -2.175 -0.016 0.694) 2.283 5.489 ( 1.085 4.715 -1.619) 5.102 6.238 ( -3.414 -9.810 2.469) 10.677 7.559 ( -9.224 -1.806 0.037) 9.399 8.281 ( 9.113 -0.436 -7.070) 11.543 9.012 ( -6.286 4.497 3.366) 8.430 9.047 ( -4.777 -0.274 2.174) 5.256 9.616 ( -0.682 -1.179 0.733) 1.547 9.939 ( -3.123 0.062 -1.918) 3.665 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.068 ( 4.689 6.852 -4.349) 9.373 3.145 ( 3.904 5.808 1.768) 7.217 3.439 ( -3.953 -6.279 -1.389) 7.549 4.013 ( -1.819 2.751 0.148) 3.301 4.049 ( 5.698 3.799 -1.564) 7.024 4.146 ( 1.836 1.386 2.425) 3.343 4.846 ( -0.799 -0.661 0.505) 1.153 5.604 ( 5.346 7.729 -2.924) 9.842 6.149 ( -4.649 -3.859 -0.668) 6.079 7.708 ( 4.174 7.176 -2.210) 8.590 8.107 ( -4.778 -8.330 -6.420) 11.552 9.110 ( -0.667 6.440 2.196) 6.837 9.154 ( 5.142 1.040 3.632) 6.381 9.593 ( -1.012 -1.664 1.294) 2.338 10.002 ( 1.669 2.430 -1.040) 3.126 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.168 ( -3.716 6.581 -3.381) 8.279 3.216 ( -2.681 3.394 1.554) 4.596 3.341 ( 3.422 -5.255 -1.867) 6.543 4.020 ( -1.123 3.240 0.487) 3.464 4.117 ( 1.739 -5.266 1.578) 5.766 4.157 ( -2.138 4.072 0.075) 4.600 4.833 ( 0.209 -0.044 0.124) 0.247 5.725 ( -7.911 12.687 -2.912) 15.232 6.067 ( 7.722 -11.712 -1.642) 14.124 7.817 ( -2.787 4.821 -3.553) 6.605 7.985 ( 3.658 -6.359 -5.722) 9.303 9.148 ( -2.008 5.374 2.938) 6.446 9.200 ( -1.006 -0.274 2.857) 3.041 9.570 ( 1.232 -2.064 1.656) 2.919 10.031 ( -0.691 1.077 -0.808) 1.514 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.000 -0.000 23.285) 23.285 1.153 ( 0.000 0.000 23.285) 23.285 2.232 ( 0.000 -0.000 44.894) 44.894 2.458 ( 0.000 0.000 -8.553) 8.553 2.458 ( 0.000 -0.000 -8.553) 8.553 4.108 ( 0.000 0.000 -1.017) 1.017 4.785 ( 0.000 0.000 1.044) 1.044 4.785 ( 0.000 0.000 1.044) 1.044 6.292 ( 0.000 0.000 -21.860) 21.860 8.331 ( 0.000 0.000 -0.835) 0.835 8.331 ( 0.000 -0.000 -0.835) 0.835 8.664 ( 0.000 0.000 2.958) 2.958 8.664 ( -0.000 -0.000 2.958) 2.958 8.796 ( 0.000 0.000 -2.355) 2.355 9.709 ( 0.000 0.000 7.888) 7.888 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 15.927 9.196 20.048) 27.206 1.404 ( 15.276 8.820 20.008) 26.673 2.407 ( 15.836 9.143 37.089) 41.352 2.445 ( 1.586 0.916 -8.878) 9.065 2.656 ( 12.396 7.157 -8.081) 16.437 4.049 ( -4.053 -2.340 -0.656) 4.726 4.781 ( -0.506 -0.292 0.762) 0.960 4.831 ( 3.545 2.047 1.682) 4.425 6.262 ( -2.580 -1.490 -20.471) 20.687 7.945 ( -25.898 -14.952 16.611) 34.208 8.312 ( 0.146 0.084 0.065) 0.181 8.543 ( 5.478 3.163 -4.875) 7.986 8.713 ( 2.402 1.387 2.067) 3.459 9.105 ( 6.388 3.688 4.417) 8.597 9.752 ( 3.954 2.283 -2.544) 5.227 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 16.460 9.503 14.772) 24.072 1.824 ( 18.881 10.901 16.297) 27.219 2.527 ( 4.923 2.843 -9.109) 10.738 2.922 ( 18.768 10.836 8.043) 23.116 3.032 ( 24.132 13.933 4.790) 28.274 3.959 ( -2.983 -1.722 -0.938) 3.570 4.766 ( -0.650 -0.375 0.231) 0.785 4.935 ( 5.077 2.931 3.577) 6.867 6.165 ( -5.581 -3.222 -16.139) 17.378 7.457 ( -13.903 -8.027 19.822) 25.508 8.340 ( 2.117 1.222 0.871) 2.595 8.684 ( 4.052 2.340 -5.222) 7.012 8.774 ( 2.634 1.521 1.320) 3.316 9.155 ( 1.583 0.914 8.544) 8.738 9.853 ( 3.496 2.018 -8.821) 9.701 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 16.253 9.383 6.334) 19.807 2.264 ( 17.017 9.825 14.172) 24.227 2.668 ( 6.793 3.922 -9.731) 12.499 3.229 ( 10.130 5.848 -10.044) 15.418 3.708 ( 26.068 15.050 10.095) 31.748 3.906 ( -1.794 -1.036 -0.926) 2.270 4.758 ( 0.153 0.089 -0.275) 0.327 5.097 ( 9.669 5.582 6.144) 12.744 5.991 ( -8.986 -5.188 -9.124) 13.817 7.273 ( -2.063 -1.191 14.991) 15.179 8.410 ( 3.703 2.138 1.491) 4.528 8.675 ( -4.116 -2.376 -4.295) 6.406 8.837 ( 2.603 1.503 0.933) 3.147 9.283 ( 8.632 4.984 4.100) 10.777 9.906 ( 1.109 0.640 -7.504) 7.613 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 12.632 7.293 -2.928) 14.877 2.574 ( 7.743 4.470 6.893) 11.289 2.873 ( 10.969 6.333 -4.406) 13.410 3.455 ( 9.684 5.591 -8.786) 14.221 3.852 ( -2.618 -1.511 0.014) 3.023 4.148 ( 10.072 5.815 2.334) 11.862 4.778 ( 1.463 0.845 -0.674) 1.819 5.451 ( 18.657 10.772 7.778) 22.905 5.748 ( -9.966 -5.754 -2.107) 11.699 7.322 ( 5.341 3.084 9.280) 11.142 8.510 ( 4.439 2.563 1.973) 5.492 8.544 ( -6.144 -3.547 -5.519) 8.988 8.898 ( 2.482 1.433 0.918) 3.010 9.506 ( 8.994 5.193 1.902) 10.559 9.918 ( 0.083 0.048 -6.087) 6.088 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 0.444 0.256 -1.873) 1.942 2.696 ( 4.823 2.785 -9.421) 10.944 3.150 ( 10.977 6.337 3.089) 13.046 3.677 ( 4.640 2.679 -2.346) 5.848 3.815 ( 2.804 1.619 -1.541) 3.586 4.285 ( 4.662 2.691 -1.167) 5.508 4.822 ( 2.033 1.174 -1.048) 2.570 5.390 ( -14.465 -8.352 2.246) 16.854 6.031 ( 22.266 12.855 5.809) 26.359 7.492 ( 8.165 4.714 4.817) 10.588 8.393 ( -6.373 -3.679 -6.811) 10.027 8.614 ( 4.079 2.355 2.344) 5.261 8.954 ( 2.129 1.229 1.134) 2.708 9.681 ( 5.167 2.983 1.546) 6.164 9.922 ( 0.519 0.300 -5.173) 5.207 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( -2.432 -1.404 -4.305) 5.140 2.742 ( -0.337 -0.195 -11.291) 11.298 3.370 ( 7.212 4.164 4.908) 9.667 3.646 ( -2.960 -1.709 1.712) 3.823 3.921 ( 1.589 0.918 -2.682) 3.250 4.514 ( 14.816 8.554 -1.702) 17.192 4.861 ( 0.941 0.544 -1.309) 1.702 5.015 ( -16.304 -9.413 3.247) 19.104 6.496 ( 15.587 8.999 3.366) 18.310 7.681 ( 6.894 3.980 1.994) 8.206 8.246 ( -5.666 -3.271 -7.591) 10.021 8.697 ( 2.726 1.574 2.541) 4.046 8.996 ( 1.228 0.709 1.390) 1.986 9.750 ( 0.994 0.574 0.529) 1.264 9.940 ( 0.534 0.308 -3.124) 3.184 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( -3.295 -1.902 -3.917) 5.460 2.692 ( -3.823 -2.207 -11.189) 12.028 3.491 ( 2.833 1.636 4.438) 5.513 3.598 ( -0.616 -0.355 2.483) 2.583 3.919 ( -0.752 -0.434 -2.746) 2.881 4.593 ( -15.497 -8.947 3.370) 18.209 4.858 ( -1.219 -0.704 -1.251) 1.883 4.944 ( 16.436 9.489 -1.163) 19.014 6.745 ( 4.869 2.811 1.610) 5.849 7.776 ( 0.001 0.000 1.711) 1.711 8.157 ( -0.671 -0.387 -8.713) 8.747 8.740 ( 0.842 0.486 2.492) 2.675 9.008 ( -0.322 -0.186 1.526) 1.570 9.748 ( -1.008 -0.582 -0.022) 1.164 9.931 ( -1.227 -0.708 -1.649) 2.174 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( -3.720 -2.148 -1.755) 4.640 2.564 ( -6.691 -3.863 -9.978) 12.620 3.502 ( -2.021 -1.167 2.644) 3.526 3.627 ( 2.875 1.660 1.898) 3.825 3.875 ( -4.434 -2.560 -3.200) 6.037 4.259 ( -10.147 -5.859 2.424) 11.965 4.808 ( -2.708 -1.564 -0.831) 3.236 5.312 ( 13.209 7.626 -0.029) 15.252 6.723 ( -6.551 -3.782 1.121) 7.647 7.681 ( -6.749 -3.896 2.866) 8.303 8.221 ( 5.091 2.940 -8.786) 10.571 8.738 ( -0.975 -0.563 2.167) 2.442 8.978 ( -2.162 -1.248 1.516) 2.921 9.692 ( -3.947 -2.279 0.912) 4.648 9.897 ( -1.300 -0.750 -2.343) 2.783 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -5.472 -3.159 1.728) 6.551 2.388 ( -7.807 -4.507 -6.909) 11.358 3.393 ( -6.973 -4.026 0.046) 8.051 3.654 ( -10.313 -5.954 -5.478) 13.108 3.727 ( 2.837 1.638 1.572) 3.634 4.145 ( -1.593 -0.920 2.090) 2.784 4.745 ( -2.253 -1.301 -0.298) 2.619 5.547 ( 5.848 3.376 0.516) 6.772 6.466 ( -13.512 -7.801 0.916) 15.630 7.500 ( -7.718 -4.456 5.664) 10.560 8.369 ( 6.942 4.008 -7.731) 11.136 8.697 ( -2.310 -1.334 1.555) 3.088 8.907 ( -3.633 -2.097 1.536) 4.467 9.561 ( -6.700 -3.868 1.501) 7.880 9.872 ( -0.887 -0.512 -3.458) 3.607 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( -8.487 -4.900 0.441) 9.810 2.195 ( -9.558 -5.518 6.046) 12.584 3.185 ( -9.866 -5.696 -2.698) 11.707 3.380 ( -11.133 -6.428 -8.760) 15.556 3.803 ( 1.542 0.890 1.171) 2.132 4.068 ( -6.243 -3.605 2.956) 7.792 4.710 ( -0.613 -0.354 0.019) 0.708 5.548 ( -6.534 -3.772 3.073) 8.147 6.188 ( -7.132 -4.118 -3.593) 8.985 7.343 ( -4.687 -2.706 10.057) 11.421 8.539 ( 6.934 4.004 -5.787) 9.879 8.632 ( -3.095 -1.787 0.611) 3.626 8.812 ( -4.119 -2.378 1.905) 5.124 9.387 ( -7.523 -4.343 2.333) 8.994 9.848 ( -1.211 -0.699 -4.884) 5.081 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( -14.409 -8.319 10.492) 19.670 1.982 ( -9.107 -5.258 11.827) 15.826 2.947 ( -9.635 -5.563 -4.871) 12.145 3.119 ( -11.133 -6.428 -11.454) 17.218 3.623 ( -20.029 -11.563 7.798) 24.406 3.948 ( -0.469 -0.271 0.398) 0.672 4.713 ( 0.750 0.433 0.214) 0.892 5.304 ( -11.382 -6.571 4.647) 13.940 6.137 ( 1.303 0.752 -11.069) 11.171 7.314 ( 2.975 1.717 15.135) 15.520 8.552 ( -3.505 -2.024 -0.626) 4.096 8.666 ( 2.550 1.472 -4.609) 5.469 8.720 ( -3.352 -1.935 2.789) 4.771 9.232 ( -4.443 -2.565 6.186) 8.037 9.814 ( -1.640 -0.947 -7.653) 7.884 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -15.642 -9.031 15.203) 23.609 1.759 ( -9.828 -5.674 21.526) 24.334 2.734 ( -8.140 -4.700 -6.355) 11.346 2.833 ( -12.924 -7.462 -11.604) 18.904 2.996 ( -28.692 -16.565 18.775) 38.081 3.977 ( 2.327 1.344 -0.584) 2.750 4.739 ( 1.297 0.749 0.542) 1.593 5.053 ( -9.518 -5.495 2.758) 11.331 6.197 ( 3.103 1.791 -16.748) 17.127 7.511 ( 13.752 7.939 19.061) 24.809 8.467 ( -3.536 -2.042 -1.534) 4.362 8.625 ( -5.205 -3.005 -5.163) 7.923 8.659 ( -1.674 -0.966 3.593) 4.080 9.200 ( 0.628 0.362 11.228) 11.252 9.769 ( -2.107 -1.216 -10.146) 10.434 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -9.333 -5.389 20.761) 23.391 1.465 ( -15.631 -9.024 22.347) 28.725 2.403 ( -16.101 -9.296 30.982) 36.132 2.559 ( -9.904 -5.718 -4.954) 12.463 2.563 ( -5.992 -3.460 -7.626) 10.297 4.053 ( 3.651 2.108 -0.621) 4.261 4.769 ( 1.046 0.604 0.921) 1.518 4.861 ( -6.024 -3.478 1.280) 7.073 6.264 ( 2.201 1.271 -20.517) 20.674 7.968 ( 23.421 13.522 15.966) 31.406 8.388 ( -2.952 -1.705 -1.522) 3.733 8.502 ( -2.939 -1.697 -4.659) 5.764 8.642 ( 0.169 0.098 3.610) 3.615 9.141 ( -8.330 -4.809 4.872) 10.782 9.724 ( -1.287 -0.743 -2.487) 2.897 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 17.210 13.772 15.473) 26.930 1.703 ( 8.239 13.122 20.942) 26.051 2.567 ( -1.554 10.725 -8.349) 13.680 2.795 ( 11.214 21.717 18.196) 30.471 2.850 ( 14.696 15.460 -3.461) 21.610 3.986 ( -2.343 -2.950 -0.713) 3.834 4.761 ( 0.408 -1.305 0.688) 1.530 4.947 ( 0.476 8.455 2.447) 8.815 6.208 ( -2.930 -3.520 -17.800) 18.379 7.581 ( -11.836 -16.270 19.802) 28.230 8.381 ( -2.373 5.358 -0.294) 5.867 8.627 ( 5.213 4.149 -5.550) 8.672 8.704 ( 5.097 -0.149 2.864) 5.848 9.181 ( -1.482 1.949 9.689) 9.994 9.789 ( 4.248 1.163 -8.979) 10.001 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 13.720 11.237 10.063) 20.391 2.078 ( 17.754 13.392 14.947) 26.795 2.685 ( 1.274 12.241 -9.260) 15.402 3.102 ( 10.503 6.880 -8.458) 15.139 3.450 ( 22.112 22.748 12.021) 33.925 3.926 ( -1.879 -1.423 -0.845) 2.504 4.756 ( 0.307 -0.564 0.336) 0.725 5.063 ( 2.978 9.540 4.626) 11.013 6.081 ( -6.593 -4.598 -12.181) 14.594 7.312 ( -5.275 -4.991 16.995) 18.481 8.423 ( 0.089 6.265 0.839) 6.322 8.678 ( -0.452 -3.100 -4.532) 5.509 8.811 ( 4.313 2.897 1.793) 5.497 9.221 ( 3.838 4.913 6.090) 8.716 9.858 ( 3.214 -1.236 -8.388) 9.067 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 14.279 8.198 1.969) 16.582 2.486 ( 11.402 10.728 9.790) 18.465 2.868 ( 3.621 15.472 -7.587) 17.609 3.336 ( 9.636 4.797 -10.011) 14.700 3.872 ( -1.410 -1.820 0.295) 2.321 3.981 ( 14.962 9.102 4.597) 18.106 4.767 ( 1.004 0.664 -0.010) 1.204 5.304 ( 11.514 14.403 6.937) 19.701 5.875 ( -10.335 -5.698 -5.220) 12.904 7.276 ( 2.400 1.575 11.450) 11.804 8.504 ( 1.306 5.638 1.598) 6.004 8.586 ( -3.737 -4.567 -5.084) 7.789 8.902 ( 1.761 4.506 1.628) 5.105 9.402 ( 8.446 5.921 2.402) 10.591 9.883 ( 2.031 -2.502 -6.592) 7.337 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 9.004 4.024 -7.133) 12.172 2.682 ( 2.218 6.522 3.058) 7.537 3.126 ( 5.167 16.393 -1.119) 17.224 3.576 ( 10.465 6.119 -6.303) 13.663 3.812 ( -1.705 -2.101 0.010) 2.706 4.199 ( 6.242 -0.344 0.352) 6.261 4.806 ( 1.753 1.754 -0.392) 2.511 5.582 ( -13.562 -3.579 0.545) 14.037 5.773 ( 19.657 12.401 6.029) 24.011 7.398 ( 7.020 4.041 6.482) 10.375 8.436 ( -4.404 -6.422 -6.225) 9.969 8.615 ( 1.413 7.197 1.979) 7.597 8.972 ( 0.394 5.309 1.436) 5.514 9.601 ( 7.231 3.663 1.714) 8.285 9.892 ( 1.934 -1.988 -5.624) 6.271 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( -1.335 2.157 -6.740) 7.201 2.772 ( -0.033 5.328 -5.422) 7.602 3.355 ( 3.627 12.115 2.299) 12.853 3.669 ( -1.945 -2.290 0.846) 3.121 3.887 ( 5.393 4.237 -2.628) 7.345 4.325 ( 11.062 1.583 -1.314) 11.251 4.853 ( 1.059 1.423 -0.625) 1.880 5.250 ( -16.791 -4.629 1.891) 17.520 6.259 ( 19.564 8.239 4.098) 21.620 7.581 ( 8.167 3.688 2.853) 9.404 8.286 ( -4.585 -6.431 -7.296) 10.752 8.709 ( 0.783 6.634 2.639) 7.182 9.025 ( -0.663 5.137 1.463) 5.382 9.715 ( 3.263 0.293 1.260) 3.510 9.919 ( 2.070 -0.134 -4.160) 4.648 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( -4.699 3.805 -4.879) 7.769 2.773 ( -4.691 3.527 -9.091) 10.821 3.498 ( 1.421 6.538 3.109) 7.378 3.609 ( -1.806 -0.728 2.089) 2.855 3.942 ( -0.820 1.568 -1.915) 2.607 4.593 ( 9.846 -3.521 1.723) 10.597 4.831 ( -2.456 -1.220 0.368) 2.767 4.982 ( -7.775 6.223 -1.680) 10.099 6.600 ( 12.644 0.660 1.875) 12.799 7.734 ( 4.956 1.114 1.171) 5.213 8.155 ( -2.366 -5.218 -8.063) 9.891 8.774 ( -0.790 5.782 2.811) 6.478 9.050 ( -1.946 4.119 1.593) 4.826 9.742 ( 0.722 -1.205 0.245) 1.426 9.941 ( -0.065 0.025 -2.061) 2.062 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( -6.598 5.116 -3.042) 8.885 2.683 ( -8.278 1.907 -9.346) 12.630 3.555 ( -0.462 3.584 2.718) 4.522 3.594 ( -0.164 0.502 1.499) 1.589 3.933 ( -2.454 1.983 -1.897) 3.682 4.384 ( -12.066 -10.228 2.889) 16.079 4.847 ( -2.024 -0.116 -0.656) 2.131 5.159 ( 12.238 9.854 -1.167) 15.755 6.708 ( 2.413 -6.179 0.780) 6.679 7.734 ( -3.459 -3.742 1.735) 5.383 8.141 ( 4.623 -1.068 -8.812) 10.008 8.799 ( -2.757 5.114 2.624) 6.374 9.037 ( -3.477 2.579 1.698) 4.650 9.720 ( -1.520 -1.993 0.479) 2.552 9.916 ( -1.880 -0.716 -1.753) 2.668 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( -8.403 0.640 -5.463) 10.043 2.545 ( -10.266 6.136 -2.797) 12.283 3.504 ( -7.218 0.905 0.240) 7.279 3.653 ( 4.545 1.015 0.819) 4.729 3.827 ( -11.031 -2.054 -2.829) 11.571 4.157 ( -3.000 -3.968 2.074) 5.389 4.787 ( -3.472 -0.475 -0.286) 3.516 5.448 ( 9.823 5.299 0.175) 11.162 6.566 ( -7.775 -10.796 0.854) 13.332 7.583 ( -6.968 -5.216 3.579) 9.411 8.259 ( 7.706 0.877 -8.286) 11.349 8.783 ( -4.623 4.714 2.018) 6.904 8.980 ( -4.840 1.137 1.851) 5.305 9.636 ( -5.129 -2.837 1.327) 6.009 9.876 ( -1.110 -1.391 -2.952) 3.447 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -10.064 -0.583 -4.367) 10.986 2.415 ( -12.926 6.888 3.936) 15.166 3.338 ( -10.512 -1.388 -2.222) 10.834 3.535 ( -13.544 -5.208 -6.543) 15.918 3.765 ( 3.958 1.722 1.097) 4.453 4.108 ( -1.852 -2.671 2.209) 3.930 4.733 ( -2.103 0.110 0.203) 2.115 5.585 ( 0.755 0.475 1.262) 1.546 6.266 ( -10.068 -10.946 -0.187) 14.873 7.408 ( -6.423 -4.183 7.148) 10.481 8.415 ( 8.351 0.838 -6.719) 10.752 8.732 ( -5.834 3.714 0.672) 6.948 8.894 ( -5.579 0.826 2.493) 6.166 9.489 ( -7.574 -2.634 1.514) 8.161 9.847 ( -0.379 -1.922 -4.097) 4.541 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -11.835 -0.405 3.104) 12.242 2.205 ( -17.712 5.524 9.353) 20.777 3.108 ( -13.019 -2.547 -4.326) 13.954 3.255 ( -10.777 -5.194 -10.346) 15.817 3.804 ( -4.567 -0.375 2.620) 5.279 3.978 ( -6.558 -4.234 2.627) 8.236 4.717 ( -0.385 0.958 0.367) 1.095 5.443 ( -11.644 -5.890 4.545) 13.818 6.098 ( 0.799 -4.643 -6.664) 8.161 7.296 ( -1.650 -1.853 11.909) 12.165 8.549 ( 4.725 -0.604 -3.262) 5.773 8.659 ( -3.792 0.563 -2.404) 4.525 8.809 ( -5.538 2.492 3.559) 7.039 9.327 ( -7.765 -1.052 2.967) 8.379 9.823 ( -0.417 -1.265 -6.022) 6.168 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -20.270 3.048 9.837) 22.736 1.943 ( -14.388 2.281 17.033) 22.413 2.830 ( -11.665 -7.187 -7.419) 15.581 3.035 ( -11.478 -0.161 -9.866) 15.136 3.426 ( -29.098 -5.359 11.325) 31.680 3.941 ( 1.835 -0.512 -0.423) 1.952 4.733 ( 0.658 1.343 0.492) 1.575 5.165 ( -10.499 -6.616 4.126) 13.078 6.131 ( 4.741 -1.347 -12.990) 13.893 7.338 ( 7.857 -0.001 16.879) 18.618 8.503 ( -4.583 -3.449 -0.619) 5.769 8.661 ( 0.828 -0.107 -4.146) 4.229 8.745 ( -5.301 3.108 2.563) 6.658 9.217 ( -3.565 0.231 7.582) 8.381 9.806 ( -1.316 0.905 -8.830) 8.973 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 10.850 9.748 4.145) 15.163 2.361 ( 16.503 13.049 10.158) 23.363 3.007 ( 1.838 17.882 -7.251) 19.383 3.230 ( 7.232 6.182 -9.891) 13.724 3.822 ( 7.972 7.709 4.679) 12.036 3.918 ( 0.816 4.200 1.211) 4.447 4.745 ( 1.533 -0.358 0.649) 1.703 5.329 ( 3.850 15.329 5.414) 16.707 5.994 ( -7.942 -3.039 -7.133) 11.099 7.270 ( -0.153 0.929 12.412) 12.448 8.540 ( -1.276 -0.558 -1.308) 1.911 8.620 ( -1.531 3.003 -3.310) 4.725 8.882 ( 5.545 3.591 3.369) 7.416 9.339 ( 5.645 6.167 2.832) 8.827 9.823 ( 1.172 -1.580 -6.819) 7.097 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( 11.123 6.789 -3.628) 13.527 2.694 ( 6.993 9.537 5.660) 13.110 3.255 ( 2.995 19.479 -4.157) 20.141 3.450 ( 10.432 7.188 -8.440) 15.222 3.817 ( -1.817 -3.361 0.424) 3.844 4.083 ( 5.932 1.386 1.750) 6.338 4.784 ( 2.415 1.048 0.691) 2.722 5.616 ( 10.216 9.455 4.469) 14.620 5.798 ( -10.861 3.008 -0.993) 11.314 7.338 ( 4.157 4.237 7.570) 9.619 8.434 ( -3.615 -7.138 -5.870) 9.923 8.694 ( 0.173 9.431 1.138) 9.501 9.005 ( 3.115 4.948 2.859) 6.509 9.515 ( 6.722 4.832 1.545) 8.421 9.828 ( 1.931 -2.131 -5.713) 6.395 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.678 ( 5.249 4.139 -8.977) 11.192 2.849 ( 0.860 9.199 3.017) 9.719 3.465 ( 0.798 13.328 -2.928) 13.670 3.675 ( 0.993 2.389 -0.266) 2.601 3.819 ( 7.163 5.282 -2.393) 9.216 4.166 ( 6.193 -2.133 -0.196) 6.552 4.843 ( 2.049 1.718 0.414) 2.706 5.490 ( -13.455 -3.819 0.372) 13.991 6.030 ( 14.139 10.193 3.619) 17.802 7.484 ( 6.683 4.171 3.602) 8.662 8.287 ( -3.990 -7.777 -7.202) 11.325 8.794 ( -0.332 9.651 2.572) 9.994 9.094 ( 0.504 5.784 2.187) 6.204 9.649 ( 4.355 0.884 1.748) 4.776 9.865 ( 3.501 0.062 -4.739) 5.892 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( -1.031 5.257 -7.971) 9.604 2.922 ( -3.556 8.882 -1.253) 9.649 3.528 ( -0.611 -0.789 -0.538) 1.133 3.688 ( -2.497 8.577 0.550) 8.950 3.969 ( 1.179 3.944 -0.338) 4.131 4.347 ( 13.570 -0.114 0.484) 13.579 4.860 ( -1.569 -0.803 0.614) 1.867 5.233 ( -12.784 3.522 -1.449) 13.339 6.346 ( 14.434 -0.126 1.490) 14.511 7.642 ( 6.602 2.332 0.835) 7.052 8.138 ( -3.301 -7.654 -7.619) 11.293 8.875 ( -1.510 9.036 3.205) 9.705 9.141 ( -1.770 5.517 1.897) 6.097 9.699 ( 2.228 -1.607 1.005) 2.925 9.930 ( 2.035 1.291 -2.617) 3.558 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( -5.081 5.801 -6.573) 10.133 2.902 ( -8.503 8.727 -3.025) 12.554 3.512 ( 2.452 -2.871 1.144) 3.945 3.717 ( -4.809 8.089 -0.857) 9.449 4.002 ( -1.421 4.399 0.724) 4.679 4.425 ( -2.922 -10.214 3.655) 11.235 4.844 ( 2.128 1.141 -0.004) 2.415 5.169 ( -2.167 10.572 -3.531) 11.355 6.523 ( 9.420 -7.804 -0.029) 12.232 7.729 ( 0.904 -1.495 0.227) 1.761 8.047 ( 2.030 -4.701 -8.220) 9.684 8.925 ( -3.051 8.361 3.275) 9.484 9.142 ( -3.805 4.108 1.961) 5.933 9.705 ( 0.687 -2.238 0.750) 2.458 9.946 ( -1.354 0.519 -1.553) 2.125 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( -8.917 2.995 -7.280) 11.895 2.828 ( -10.236 10.519 -0.516) 14.686 3.564 ( 4.831 -1.271 0.094) 4.997 3.675 ( -7.507 5.613 -1.099) 9.438 3.996 ( -5.841 3.530 -0.291) 6.831 4.184 ( -7.550 -8.737 2.171) 11.749 4.850 ( -2.846 0.313 0.137) 2.866 5.339 ( 7.935 7.516 -1.088) 10.983 6.511 ( 0.642 -12.081 -0.318) 12.102 7.642 ( -5.356 -4.559 1.290) 7.151 8.120 ( 7.677 -0.801 -8.300) 11.334 8.938 ( -4.895 7.760 2.799) 9.593 9.091 ( -5.258 2.039 2.334) 6.103 9.673 ( -1.771 -2.266 1.140) 3.094 9.901 ( -3.085 -0.799 -2.193) 3.868 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( -10.412 2.481 -6.873) 12.720 2.741 ( -11.983 10.131 2.672) 15.917 3.514 ( -9.274 -0.125 -4.213) 10.187 3.685 ( 2.441 2.307 0.505) 3.397 3.787 ( -14.163 -1.940 -2.359) 14.489 4.092 ( 0.323 -2.341 1.511) 2.805 4.789 ( -3.633 0.692 0.647) 3.755 5.534 ( 6.460 3.242 0.563) 7.250 6.306 ( -7.881 -13.478 0.442) 15.620 7.485 ( -6.727 -3.769 3.962) 8.669 8.268 ( 8.681 0.288 -7.688) 11.599 8.897 ( -7.322 4.421 1.208) 8.638 9.012 ( -5.302 2.249 3.560) 6.771 9.591 ( -5.364 -1.076 1.377) 5.642 9.839 ( -1.730 -1.909 -3.672) 4.485 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -11.668 3.481 -2.998) 12.540 2.593 ( -15.364 8.253 6.039) 18.457 3.330 ( -11.695 0.302 -4.942) 12.700 3.434 ( -16.124 -4.350 -7.472) 18.295 3.799 ( 3.819 1.503 0.839) 4.189 4.054 ( -3.673 -1.560 2.171) 4.543 4.749 ( -1.958 1.444 0.881) 2.588 5.583 ( -5.734 -0.045 2.673) 6.326 6.031 ( -3.956 -11.473 -1.292) 12.205 7.342 ( -5.460 -1.868 7.815) 9.714 8.425 ( 8.106 0.371 -6.050) 10.122 8.768 ( -7.973 -1.516 -0.112) 8.116 8.950 ( -5.781 4.151 4.184) 8.256 9.469 ( -7.733 0.815 1.262) 7.878 9.809 ( 0.166 -1.020 -5.025) 5.130 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 8.543 6.511 -7.083) 12.867 2.880 ( 7.191 8.144 4.447) 11.740 3.520 ( 4.238 6.336 -6.113) 9.771 3.706 ( 3.547 9.917 -1.013) 10.580 3.765 ( 4.117 4.747 -1.285) 6.414 4.077 ( 1.224 -1.130 0.712) 1.811 4.815 ( 3.010 1.987 1.113) 3.775 5.583 ( -2.437 -5.577 0.808) 6.140 6.053 ( -2.800 13.394 1.181) 13.735 7.443 ( 3.302 5.775 4.013) 7.769 8.276 ( -4.021 -7.961 -7.316) 11.535 8.894 ( 1.161 9.456 1.782) 9.692 9.088 ( 5.306 2.740 3.582) 6.963 9.597 ( 3.398 2.935 1.530) 4.744 9.820 ( 1.770 1.740 -4.549) 5.183 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 4.473 6.855 -7.710) 11.245 3.042 ( 1.476 8.887 2.939) 9.476 3.525 ( -2.541 -4.420 -2.284) 5.586 3.809 ( 1.423 9.151 -1.846) 9.443 3.988 ( 2.948 7.652 0.582) 8.221 4.140 ( 8.823 0.570 -0.207) 8.844 4.869 ( 0.437 0.471 0.959) 1.154 5.453 ( -7.091 0.858 -0.956) 7.206 6.158 ( 4.774 1.910 0.083) 5.142 7.570 ( 4.755 4.192 0.827) 6.393 8.119 ( -3.930 -8.263 -7.548) 11.861 8.997 ( -0.745 9.564 3.094) 10.079 9.190 ( 2.419 3.258 2.692) 4.869 9.646 ( 1.597 -0.709 1.431) 2.258 9.902 ( 3.311 3.134 -2.867) 5.386 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.898 ( -1.568 8.157 -6.538) 10.571 3.116 ( -3.957 9.050 1.139) 9.943 3.435 ( 0.351 -6.150 -0.727) 6.203 3.880 ( -3.248 7.835 -2.580) 8.866 4.071 ( 0.174 5.783 2.193) 6.187 4.295 ( 6.412 -5.047 2.643) 8.578 4.842 ( -1.225 -0.566 0.270) 1.376 5.386 ( -7.380 10.688 -3.787) 13.529 6.252 ( 9.457 -8.649 -1.160) 12.868 7.686 ( 3.644 2.078 -1.284) 4.387 7.980 ( -1.565 -7.275 -7.296) 10.421 9.066 ( -2.258 8.867 3.541) 9.812 9.233 ( -1.448 3.088 2.279) 4.102 9.658 ( 1.530 -2.222 1.531) 3.102 9.969 ( 0.538 2.196 -1.640) 2.793 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( -8.296 5.391 -6.369) 11.766 3.093 ( -7.780 8.302 1.306) 11.453 3.445 ( 5.775 -3.156 -0.642) 6.612 3.875 ( -6.191 7.355 -2.791) 10.011 4.096 ( -2.593 2.556 2.136) 4.221 4.223 ( -4.707 -7.583 2.655) 9.312 4.861 ( 1.832 0.362 0.408) 1.912 5.391 ( -4.023 10.341 -3.391) 11.603 6.305 ( 7.769 -12.090 -1.798) 14.483 7.686 ( -3.640 -2.106 -1.115) 4.351 7.974 ( 6.560 -2.241 -7.538) 10.241 9.101 ( -3.643 8.052 3.403) 9.471 9.198 ( -4.706 0.960 2.496) 5.413 9.656 ( 0.795 -2.236 1.523) 2.820 9.960 ( -3.038 0.729 -1.549) 3.487 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( -10.285 3.175 -7.074) 12.881 3.017 ( -9.190 5.962 2.843) 11.318 3.535 ( 5.188 -1.112 -2.210) 5.747 3.789 ( -9.608 4.601 -2.153) 10.868 4.029 ( -10.847 -2.815 0.196) 11.208 4.066 ( -1.398 0.343 0.745) 1.621 4.859 ( -2.410 0.569 0.879) 2.627 5.465 ( 3.613 4.128 -0.567) 5.515 6.256 ( -0.553 -10.856 -1.002) 10.916 7.569 ( -6.032 -2.007 0.963) 6.430 8.111 ( 8.939 0.001 -7.785) 11.854 9.066 ( -7.768 0.889 1.955) 8.059 9.123 ( -3.832 3.713 3.926) 6.624 9.639 ( -1.012 -0.854 1.401) 1.928 9.889 ( -4.670 -0.124 -2.665) 5.379 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 5.682 8.411 -5.653) 11.618 3.194 ( 3.950 5.301 2.538) 7.081 3.402 ( -4.435 -6.605 -1.868) 8.172 3.994 ( 1.973 8.614 -1.548) 8.972 4.046 ( 3.409 -0.119 0.952) 3.541 4.195 ( 2.547 2.050 1.974) 3.819 4.858 ( -1.414 -1.282 0.570) 1.992 5.536 ( 4.523 6.610 -2.998) 8.552 6.115 ( -5.924 -5.344 -2.473) 8.352 7.661 ( 2.645 4.657 -1.854) 5.668 7.954 ( -4.008 -7.386 -6.968) 10.917 9.172 ( -0.092 6.813 3.156) 7.509 9.229 ( 4.518 0.689 2.935) 5.432 9.628 ( -0.579 -0.950 1.867) 2.173 9.972 ( 2.073 3.029 -1.651) 4.025 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( -4.924 8.215 -4.521) 10.591 3.258 ( -3.309 3.200 1.906) 4.982 3.296 ( 4.894 -6.122 -1.905) 8.066 4.026 ( -2.926 6.805 -0.005) 7.408 4.161 ( -3.984 -4.919 1.687) 6.551 4.168 ( 4.868 0.616 1.566) 5.150 4.836 ( 0.442 -0.186 0.052) 0.482 5.646 ( -8.210 13.212 -4.050) 16.074 6.014 ( 8.609 -13.007 -3.114) 15.906 7.736 ( -1.480 2.689 -3.513) 4.665 7.850 ( 2.640 -4.800 -6.056) 8.166 9.219 ( -1.536 5.215 3.282) 6.351 9.264 ( -1.442 -0.144 2.663) 3.032 9.615 ( 0.889 -1.480 2.372) 2.934 10.007 ( -0.757 1.164 -1.330) 1.923 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 0.000 0.000 12.506) 12.506 1.555 ( 0.000 -0.000 12.506) 12.506 2.268 ( 0.000 -0.000 -7.428) 7.428 2.268 ( 0.000 0.000 -7.428) 7.428 2.979 ( 0.000 0.000 21.505) 21.505 4.073 ( -0.000 0.000 -1.910) 1.910 4.802 ( 0.000 0.000 0.454) 0.454 4.802 ( 0.000 -0.000 0.454) 0.454 5.889 ( 0.000 -0.000 -12.437) 12.437 8.320 ( 0.000 0.000 -0.231) 0.231 8.320 ( 0.000 -0.000 -0.231) 0.231 8.710 ( 0.000 -0.000 1.179) 1.179 8.710 ( 0.000 -0.000 1.179) 1.179 8.765 ( -0.000 -0.000 -0.659) 0.659 9.828 ( 0.000 0.000 2.962) 2.962 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 11.507 6.644 7.349) 15.184 1.734 ( 14.247 8.225 15.495) 22.599 2.277 ( 2.663 1.537 -3.975) 5.026 2.437 ( 11.315 6.533 -10.746) 16.917 3.041 ( 6.317 3.647 18.060) 19.478 4.025 ( -3.431 -1.981 -1.337) 4.181 4.792 ( -0.913 -0.527 0.128) 1.062 4.874 ( 5.644 3.258 1.976) 6.810 5.882 ( -0.535 -0.309 -11.800) 11.816 8.185 ( -20.121 -11.617 6.818) 24.213 8.326 ( 1.101 0.636 1.092) 1.676 8.435 ( 5.093 2.940 -4.682) 7.517 8.736 ( 1.502 0.867 -0.074) 1.736 9.171 ( 14.039 8.106 2.004) 16.334 9.740 ( -6.022 -3.477 0.061) 6.954 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 11.504 6.642 14.611) 19.747 2.071 ( 16.198 9.352 1.283) 18.748 2.380 ( 5.517 3.185 0.518) 6.392 2.726 ( 11.373 6.566 -13.096) 18.546 3.349 ( 19.506 11.262 9.754) 24.545 3.946 ( -2.597 -1.499 -0.202) 3.006 4.765 ( -1.151 -0.665 -0.329) 1.369 5.045 ( 8.344 4.817 5.835) 11.264 5.862 ( -1.180 -0.682 -9.604) 9.701 7.757 ( -14.201 -8.199 7.979) 18.237 8.373 ( 2.795 1.614 2.088) 3.844 8.580 ( 4.832 2.790 -3.913) 6.814 8.780 ( 2.132 1.231 -0.904) 2.622 9.349 ( 0.708 0.409 9.540) 9.575 9.660 ( 1.492 0.861 -9.522) 9.677 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 6.434 3.715 5.721) 9.377 2.431 ( 10.046 5.800 -11.678) 16.461 2.559 ( 12.263 7.080 12.356) 18.793 2.988 ( 11.284 6.515 -10.770) 16.904 3.837 ( 14.713 8.495 0.153) 16.990 3.914 ( 2.638 1.523 2.510) 3.947 4.745 ( -0.326 -0.188 -0.865) 0.943 5.285 ( 12.491 7.212 9.757) 17.413 5.819 ( -2.634 -1.521 -5.078) 5.919 7.527 ( -5.159 -2.979 7.373) 9.479 8.456 ( 4.093 2.363 2.616) 5.403 8.594 ( -3.924 -2.265 -2.637) 5.243 8.836 ( 2.562 1.479 -1.114) 3.161 9.376 ( 4.135 2.388 3.940) 6.191 9.736 ( 3.044 1.757 -7.520) 8.301 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 4.126 2.382 -5.395) 7.198 2.550 ( 2.232 1.289 -7.584) 8.010 2.926 ( 15.508 8.954 7.565) 19.440 3.286 ( 13.739 7.932 -5.907) 16.928 3.848 ( -2.390 -1.380 -0.444) 2.795 4.160 ( 6.464 3.732 -0.809) 7.508 4.754 ( 1.036 0.598 -1.430) 1.864 5.610 ( 5.841 3.372 2.787) 7.298 5.781 ( 7.454 4.304 8.397) 12.024 7.494 ( 1.868 1.078 5.528) 5.934 8.443 ( -7.504 -4.332 -3.220) 9.243 8.562 ( 4.590 2.650 2.689) 5.943 8.900 ( 2.772 1.601 -0.797) 3.299 9.535 ( 8.014 4.627 0.046) 9.254 9.783 ( 1.020 0.589 -5.158) 5.291 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( 2.443 1.410 -9.918) 10.311 2.566 ( -0.564 -0.325 -5.763) 5.800 3.254 ( 11.547 6.667 5.538) 14.438 3.614 ( 11.261 6.501 -2.868) 13.315 3.791 ( -1.015 -0.586 -1.022) 1.555 4.244 ( 3.029 1.749 -2.353) 4.215 4.790 ( 1.824 1.053 -1.774) 2.754 5.457 ( -11.413 -6.589 3.620) 13.667 6.205 ( 19.263 11.121 9.594) 24.224 7.587 ( 5.357 3.093 3.380) 7.049 8.265 ( -7.134 -4.119 -4.434) 9.355 8.667 ( 4.015 2.318 2.378) 5.211 8.965 ( 2.527 1.459 -0.220) 2.927 9.715 ( 6.083 3.512 0.903) 7.082 9.796 ( 0.586 0.338 -5.407) 5.449 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 0.609 0.352 -8.738) 8.766 2.536 ( -1.666 -0.962 -3.990) 4.430 3.469 ( 6.414 3.703 3.905) 8.373 3.671 ( -1.893 -1.093 0.422) 2.227 3.865 ( 2.210 1.276 -2.215) 3.379 4.443 ( 14.612 8.436 -4.603) 17.489 4.829 ( 1.187 0.685 -1.496) 2.029 5.126 ( -15.903 -9.182 6.504) 19.481 6.593 ( 12.363 7.138 5.225) 15.202 7.723 ( 5.488 3.169 1.767) 6.579 8.107 ( -5.926 -3.421 -4.728) 8.317 8.746 ( 2.462 1.421 1.809) 3.370 9.015 ( 1.535 0.886 0.318) 1.801 9.764 ( -0.306 -0.177 0.477) 0.594 9.863 ( 3.253 1.878 -3.353) 5.035 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( -1.778 -1.027 -5.510) 5.880 2.499 ( -1.314 -0.759 -1.499) 2.133 3.559 ( 1.122 0.648 1.744) 2.173 3.640 ( -0.269 -0.155 1.182) 1.222 3.873 ( -0.426 -0.246 -1.223) 1.318 4.711 ( -16.172 -9.337 6.783) 19.867 4.838 ( -0.551 -0.318 -0.552) 0.843 4.865 ( 16.733 9.661 -5.729) 20.153 6.770 ( 2.166 1.250 0.645) 2.583 7.812 ( 0.468 0.270 1.320) 1.426 8.009 ( -0.883 -0.510 -4.288) 4.407 8.781 ( 0.377 0.218 1.089) 1.173 9.033 ( -0.150 -0.087 0.685) 0.706 9.754 ( -0.415 -0.240 0.384) 0.615 9.896 ( -0.540 -0.312 -1.225) 1.375 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( -3.825 -2.208 -1.579) 4.690 2.474 ( -0.849 -0.490 1.584) 1.863 3.522 ( -4.312 -2.490 -0.829) 5.048 3.662 ( 1.855 1.071 1.188) 2.449 3.839 ( -3.774 -2.179 -0.046) 4.358 4.339 ( -12.053 -6.959 4.702) 14.691 4.805 ( -1.971 -1.138 0.580) 2.348 5.256 ( 14.383 8.304 -4.945) 17.328 6.693 ( -8.400 -4.850 -3.584) 10.341 7.733 ( -5.420 -3.129 1.290) 6.390 8.082 ( 5.611 3.239 -3.058) 7.164 8.764 ( -1.682 -0.971 0.208) 1.953 9.007 ( -1.958 -1.130 1.031) 2.485 9.735 ( -1.794 -1.036 2.734) 3.430 9.848 ( -2.796 -1.614 -1.762) 3.678 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -3.665 -2.116 2.300) 4.817 2.446 ( -1.921 -1.109 5.057) 5.522 3.355 ( -9.504 -5.487 -3.523) 11.526 3.585 ( -12.400 -7.159 -0.743) 14.338 3.763 ( 2.354 1.359 1.644) 3.177 4.193 ( -1.905 -1.100 2.342) 3.213 4.756 ( -1.905 -1.100 1.232) 2.522 5.526 ( 7.766 4.484 -2.397) 9.283 6.394 ( -15.725 -9.079 -7.098) 19.495 7.600 ( -5.199 -3.001 2.599) 6.541 8.244 ( 7.669 4.428 -2.912) 9.322 8.704 ( -3.275 -1.891 -0.867) 3.880 8.944 ( -3.149 -1.818 1.622) 3.981 9.636 ( -6.246 -3.606 5.209) 8.897 9.800 ( -1.352 -0.781 -3.131) 3.499 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -1.580 -0.912 5.784) 6.065 2.361 ( -5.605 -3.236 9.041) 11.119 3.085 ( -12.411 -7.166 -6.491) 15.733 3.248 ( -14.456 -8.346 -2.699) 16.909 3.830 ( 2.172 1.254 1.224) 2.790 4.125 ( -5.635 -3.253 2.291) 6.898 4.724 ( -0.652 -0.376 1.182) 1.402 5.599 ( -2.953 -1.705 1.834) 3.872 6.023 ( -12.379 -7.147 -11.116) 18.108 7.510 ( -1.706 -0.985 4.275) 4.707 8.437 ( 8.106 4.680 -2.865) 9.789 8.614 ( -4.136 -2.388 -1.928) 5.150 8.865 ( -3.354 -1.937 2.441) 4.578 9.473 ( -6.548 -3.781 4.979) 9.053 9.760 ( -2.317 -1.338 -2.657) 3.770 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -10.996 -6.349 12.925) 18.118 2.247 ( -1.011 -0.583 9.686) 9.756 2.795 ( -11.337 -6.546 -9.347) 16.085 2.911 ( -13.714 -7.918 -5.427) 16.740 3.769 ( -12.864 -7.427 5.482) 15.833 3.951 ( -3.153 -1.820 -0.477) 3.672 4.726 ( 0.730 0.421 0.868) 1.209 5.382 ( -12.172 -7.027 1.488) 14.133 5.881 ( -1.537 -0.887 -10.658) 10.804 7.547 ( 5.337 3.081 5.605) 8.330 8.513 ( -4.138 -2.389 -2.531) 5.407 8.587 ( 3.020 1.743 -2.136) 4.089 8.790 ( -2.760 -1.594 3.074) 4.428 9.374 ( -0.444 -0.257 5.340) 5.364 9.678 ( -4.754 -2.745 -3.542) 6.533 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -12.630 -7.292 14.866) 20.825 2.163 ( -7.711 -4.452 11.902) 14.864 2.553 ( -8.939 -5.161 -10.230) 14.533 2.593 ( -12.678 -7.320 -7.007) 16.230 3.333 ( -18.238 -10.530 10.491) 23.528 3.960 ( 2.022 1.167 -1.117) 2.588 4.753 ( 1.436 0.829 0.684) 1.794 5.104 ( -10.682 -6.167 1.049) 12.379 5.873 ( 0.292 0.168 -10.726) 10.732 7.780 ( 14.123 8.154 5.986) 17.372 8.422 ( -3.398 -1.962 -2.388) 4.593 8.549 ( -5.325 -3.074 -1.374) 6.300 8.736 ( -1.731 -0.999 3.101) 3.689 9.441 ( -0.410 -0.236 10.932) 10.942 9.556 ( -0.281 -0.162 -9.784) 9.790 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -7.304 -4.217 15.053) 17.254 1.839 ( -17.202 -9.932 9.535) 22.033 2.340 ( -7.526 -4.345 -5.502) 10.286 2.369 ( -6.234 -3.599 -9.541) 11.952 3.040 ( -6.131 -3.540 17.959) 19.304 4.028 ( 3.131 1.807 -1.507) 3.917 4.786 ( 1.144 0.660 0.610) 1.455 4.888 ( -6.843 -3.951 0.813) 7.943 5.883 ( 0.432 0.249 -11.894) 11.904 8.197 ( 19.032 10.988 6.181) 22.829 8.354 ( -2.173 -1.255 -1.530) 2.939 8.411 ( -3.791 -2.189 -3.157) 5.398 8.709 ( -0.532 -0.307 2.397) 2.474 9.191 ( -15.662 -9.042 0.282) 18.087 9.727 ( 7.774 4.488 1.217) 9.059 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 14.272 11.148 13.683) 22.698 2.061 ( 3.569 14.436 8.336) 17.048 2.397 ( -0.308 9.335 -3.111) 9.845 2.607 ( 10.337 9.254 -11.741) 18.175 3.228 ( 9.324 15.347 12.327) 21.782 3.969 ( -2.047 -2.693 -0.868) 3.492 4.773 ( -0.146 -1.179 0.346) 1.237 5.010 ( 3.255 9.452 2.749) 10.368 5.872 ( -0.629 -0.624 -10.714) 10.750 7.865 ( -10.307 -16.021 6.909) 20.264 8.382 ( 0.212 4.194 0.195) 4.204 8.526 ( 4.453 4.930 -3.166) 7.359 8.749 ( 2.717 1.296 1.185) 3.236 9.373 ( 0.702 7.538 7.357) 10.556 9.619 ( 0.435 -5.809 -6.529) 8.750 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 7.263 4.627 9.351) 12.712 2.352 ( 14.391 16.453 3.958) 22.214 2.508 ( 1.387 9.071 -0.904) 9.221 2.867 ( 9.616 7.083 -11.627) 16.668 3.656 ( 16.528 16.528 5.166) 23.938 3.917 ( -1.453 -1.311 0.030) 1.958 4.758 ( -0.589 -0.115 -0.228) 0.642 5.198 ( 6.892 10.107 6.754) 13.974 5.844 ( -1.728 -1.088 -7.806) 8.069 7.583 ( -6.644 -7.440 7.352) 12.392 8.451 ( 1.700 5.748 1.590) 6.202 8.592 ( 0.097 -2.330 -2.816) 3.656 8.830 ( 2.821 4.113 -0.154) 4.990 9.364 ( -0.841 0.960 6.687) 6.808 9.672 ( 4.717 0.666 -8.286) 9.558 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 5.446 1.818 -1.392) 5.908 2.612 ( -0.757 9.536 -3.943) 10.347 2.796 ( 13.978 16.568 5.984) 22.488 3.129 ( 12.191 7.140 -7.854) 16.165 3.871 ( -1.923 -1.373 -0.415) 2.399 4.043 ( 11.015 5.858 0.979) 12.514 4.757 ( 0.040 1.217 -0.881) 1.503 5.495 ( 12.900 12.930 8.646) 20.208 5.778 ( -3.438 -2.521 -2.002) 4.710 7.478 ( -0.360 -1.393 6.103) 6.270 8.490 ( -4.704 -6.849 -2.867) 8.790 8.555 ( 2.250 6.888 2.603) 7.700 8.915 ( 0.906 5.629 -0.522) 5.725 9.448 ( 6.355 4.201 1.243) 7.719 9.741 ( 3.020 -0.951 -5.486) 6.334 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 3.952 1.749 -8.010) 9.101 2.668 ( -3.584 8.744 -4.298) 10.382 3.165 ( 9.671 13.420 4.218) 17.071 3.460 ( 14.393 9.228 -3.790) 17.512 3.809 ( -2.334 -2.394 -0.424) 3.370 4.187 ( 3.992 -0.827 -1.257) 4.266 4.785 ( 0.908 2.285 -1.458) 2.858 5.592 ( -9.334 -3.261 0.477) 9.898 5.961 ( 19.026 10.214 10.444) 23.987 7.520 ( 4.347 1.472 4.075) 6.138 8.320 ( -5.603 -7.142 -3.864) 9.866 8.669 ( 1.818 7.441 2.716) 8.127 8.983 ( 0.174 5.870 -0.462) 5.891 9.629 ( 7.683 4.326 -0.007) 8.818 9.768 ( 1.803 -1.715 -4.515) 5.155 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 1.551 2.541 -8.108) 8.637 2.668 ( -6.134 8.550 -4.711) 11.529 3.421 ( 6.057 8.666 3.349) 11.091 3.678 ( -0.211 -0.772 -0.051) 0.802 3.834 ( 5.645 5.461 -2.170) 8.149 4.277 ( 9.434 1.899 -2.938) 10.061 4.828 ( 0.820 2.372 -1.538) 2.944 5.323 ( -14.557 -6.092 4.471) 16.401 6.381 ( 17.259 5.072 6.749) 19.213 7.639 ( 6.321 1.839 2.180) 6.935 8.153 ( -4.992 -6.515 -4.539) 9.379 8.766 ( 0.481 6.986 2.388) 7.399 9.040 ( -0.431 5.337 -0.088) 5.355 9.748 ( 1.653 -0.727 1.608) 2.418 9.814 ( 4.565 2.277 -5.004) 7.146 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( -1.241 3.293 -5.314) 6.374 2.632 ( -7.387 8.368 -3.702) 11.760 3.559 ( 2.196 3.938 2.343) 5.081 3.635 ( -1.165 -1.624 0.176) 2.006 3.911 ( -1.306 3.691 -0.777) 3.992 4.585 ( 16.589 3.356 -3.229) 17.230 4.840 ( -2.176 -1.018 0.218) 2.412 4.990 ( -13.966 -1.042 3.207) 14.367 6.649 ( 10.323 -1.950 2.543) 10.809 7.761 ( 5.028 0.372 1.175) 5.177 8.015 ( -2.914 -5.168 -4.395) 7.384 8.825 ( -1.452 6.003 1.674) 6.399 9.073 ( -1.645 4.275 0.415) 4.600 9.749 ( 0.290 -1.102 0.226) 1.161 9.894 ( 1.372 1.211 -1.870) 2.616 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( -4.930 1.785 -3.411) 6.255 2.594 ( -6.632 9.370 0.006) 11.479 3.589 ( -3.632 1.860 -0.153) 4.083 3.619 ( 2.699 -1.490 1.340) 3.361 3.908 ( -3.363 3.387 -0.455) 4.795 4.481 ( -13.280 -11.477 5.545) 18.407 4.839 ( -1.387 0.628 -0.048) 1.523 5.091 ( 13.293 10.565 -4.890) 17.670 6.697 ( 0.646 -7.990 -1.658) 8.186 7.768 ( -2.495 -4.111 0.896) 4.892 7.999 ( 4.924 -0.417 -3.419) 6.009 8.837 ( -3.637 4.988 0.696) 6.212 9.067 ( -3.285 3.023 0.959) 4.566 9.740 ( -0.197 -1.172 1.049) 1.586 9.883 ( -2.494 -0.895 -0.935) 2.810 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -6.330 0.203 -0.545) 6.356 2.579 ( -6.660 9.754 3.407) 12.292 3.481 ( -8.318 -1.767 -2.114) 8.763 3.670 ( 1.470 0.128 0.650) 1.613 3.804 ( -9.737 -1.646 0.443) 9.885 4.212 ( -4.324 -5.178 2.940) 7.359 4.797 ( -3.050 0.286 1.136) 3.267 5.413 ( 11.041 6.690 -3.343) 13.336 6.515 ( -9.072 -11.609 -5.106) 15.593 7.648 ( -4.585 -4.723 1.721) 6.804 8.129 ( 8.108 1.367 -2.871) 8.709 8.799 ( -5.675 3.989 -0.521) 6.956 9.021 ( -4.690 2.214 1.651) 5.443 9.696 ( -3.580 -2.510 4.175) 6.046 9.812 ( -2.427 -2.032 -2.845) 4.256 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -4.575 -0.278 2.400) 5.174 2.540 ( -8.891 9.048 6.742) 14.366 3.263 ( -12.528 -3.425 -4.362) 13.701 3.440 ( -16.458 -6.642 -2.037) 17.864 3.791 ( 3.590 1.271 1.160) 3.981 4.152 ( -1.152 -2.907 1.889) 3.653 4.752 ( -2.252 0.619 1.447) 2.748 5.598 ( 3.524 2.703 0.032) 4.441 6.170 ( -13.992 -11.716 -8.159) 19.990 7.532 ( -3.156 -3.263 3.326) 5.628 8.305 ( 9.473 1.617 -2.771) 10.002 8.718 ( -6.963 2.545 -1.720) 7.610 8.952 ( -5.438 2.427 2.396) 6.419 9.559 ( -7.090 -3.425 4.704) 9.172 9.766 ( -0.828 -2.454 -3.041) 3.994 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( -3.236 -0.608 5.790) 6.661 2.435 ( -12.741 7.877 10.682) 18.398 2.974 ( -15.275 -4.331 -8.035) 17.795 3.083 ( -13.959 -7.065 -4.173) 16.193 3.850 ( 0.345 0.976 1.598) 1.904 4.030 ( -8.456 -5.162 1.861) 10.081 4.734 ( -0.724 1.165 1.134) 1.779 5.533 ( -10.970 -4.151 3.418) 12.217 5.898 ( -3.739 -4.731 -10.726) 12.305 7.491 ( 1.692 -0.830 5.058) 5.398 8.482 ( 7.988 0.504 -2.084) 8.271 8.610 ( -6.522 0.540 -2.355) 6.955 8.880 ( -5.685 2.837 2.677) 6.894 9.413 ( -5.001 -1.711 4.216) 6.761 9.715 ( -2.288 -2.538 -3.119) 4.627 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( -12.799 1.790 12.228) 17.792 2.276 ( -10.210 2.589 10.655) 14.983 2.648 ( -12.215 -8.351 -7.774) 16.714 2.813 ( -12.484 -0.400 -8.942) 15.361 3.633 ( -21.441 -3.759 6.675) 22.768 3.931 ( 1.320 -0.699 -0.828) 1.708 4.747 ( 0.575 1.283 0.711) 1.576 5.249 ( -12.380 -5.247 2.576) 13.691 5.862 ( 0.589 -0.895 -9.624) 9.683 7.595 ( 10.058 1.053 6.326) 11.929 8.483 ( -5.420 -1.110 -1.245) 5.671 8.583 ( 0.927 -0.727 -2.089) 2.398 8.803 ( -5.288 1.763 2.260) 6.015 9.386 ( 2.694 0.262 6.717) 7.242 9.629 ( -5.029 -0.656 -6.302) 8.089 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 4.227 2.834 2.948) 5.881 2.609 ( 12.899 8.323 11.236) 19.024 2.841 ( 3.514 21.595 -7.659) 23.181 3.027 ( 7.255 8.727 -7.551) 13.631 3.879 ( 0.323 -1.840 1.021) 2.129 3.957 ( 5.565 10.351 1.499) 11.848 4.758 ( 1.000 0.252 0.443) 1.123 5.463 ( 6.605 14.633 5.932) 17.116 5.823 ( -3.365 -0.374 -7.128) 7.892 7.478 ( -1.846 -2.461 5.793) 6.559 8.490 ( -3.588 -6.966 -2.187) 8.135 8.597 ( 2.441 7.834 0.179) 8.207 8.932 ( 4.200 5.052 1.243) 6.686 9.405 ( 2.904 3.469 2.715) 5.277 9.690 ( 1.570 0.966 -4.598) 4.954 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 4.964 3.471 -4.133) 7.333 2.804 ( 0.980 9.090 2.499) 9.478 3.181 ( 6.776 16.638 -2.063) 18.083 3.308 ( 13.782 12.626 -3.592) 19.033 3.823 ( -2.297 -3.096 0.054) 3.855 4.103 ( 3.932 0.353 0.132) 3.950 4.790 ( 1.323 1.949 -0.200) 2.364 5.711 ( -4.357 -4.009 0.090) 5.922 5.790 ( 9.570 14.498 4.349) 17.908 7.475 ( 1.926 1.082 4.199) 4.745 8.330 ( -4.754 -8.315 -3.211) 10.101 8.731 ( 2.018 9.514 1.913) 9.912 9.041 ( 1.571 5.932 0.411) 6.150 9.544 ( 6.683 5.093 0.596) 8.423 9.713 ( 1.581 -1.252 -3.849) 4.345 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 3.478 5.480 -6.755) 9.368 2.876 ( -4.128 10.802 -0.786) 11.590 3.418 ( 5.332 9.046 -1.024) 10.550 3.672 ( 5.252 8.622 0.206) 10.097 3.782 ( 4.459 3.427 -1.212) 5.753 4.150 ( 4.511 -2.189 -1.113) 5.136 4.840 ( 1.131 2.776 -0.771) 3.095 5.512 ( -11.737 -4.064 1.328) 12.492 6.132 ( 14.636 5.412 5.722) 16.621 7.554 ( 4.755 1.702 2.351) 5.571 8.160 ( -4.526 -8.043 -3.993) 10.056 8.854 ( 0.243 9.958 2.723) 10.327 9.115 ( -0.221 6.193 -0.242) 6.201 9.694 ( 3.711 0.292 2.563) 4.520 9.752 ( 4.643 2.394 -5.462) 7.558 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 0.182 7.188 -5.526) 9.069 2.887 ( -7.586 11.959 -1.987) 14.301 3.530 ( 2.335 -1.216 0.669) 2.717 3.686 ( -2.298 4.859 -0.646) 5.413 3.973 ( 1.296 7.280 0.660) 7.424 4.324 ( 15.104 2.171 -2.646) 15.487 4.867 ( -1.056 0.611 -0.068) 1.222 5.237 ( -14.216 -0.850 1.904) 14.368 6.396 ( 13.282 -3.676 3.110) 14.128 7.663 ( 5.697 0.588 0.945) 5.805 8.007 ( -3.483 -7.303 -4.072) 9.058 8.940 ( -1.878 9.313 2.494) 9.822 9.161 ( -1.660 5.737 -0.114) 5.973 9.718 ( 1.478 -1.641 0.523) 2.270 9.872 ( 3.394 3.078 -2.233) 5.097 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( -4.545 6.349 -3.820) 8.693 2.863 ( -8.960 13.054 -0.806) 15.853 3.535 ( 3.112 -4.396 0.765) 5.440 3.694 ( -3.754 5.645 -0.820) 6.829 4.019 ( -2.887 6.121 0.586) 6.793 4.507 ( 0.099 -9.502 2.916) 9.940 4.833 ( 1.486 1.306 -0.747) 2.115 5.104 ( -3.240 9.653 -1.995) 10.376 6.518 ( 8.063 -10.280 -0.252) 13.067 7.738 ( 1.821 -2.509 0.476) 3.136 7.914 ( 1.610 -4.093 -3.657) 5.721 8.979 ( -3.957 8.346 1.467) 9.353 9.170 ( -3.336 4.600 0.686) 5.724 9.721 ( 0.649 -1.578 0.580) 1.803 9.916 ( -1.005 0.936 -0.995) 1.696 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( -8.544 3.514 -2.462) 9.561 2.846 ( -8.543 13.449 1.666) 16.020 3.551 ( 1.271 -3.513 -1.132) 3.903 3.669 ( -3.592 4.480 0.614) 5.776 3.988 ( -7.847 3.552 -0.557) 8.632 4.251 ( -8.895 -10.344 3.714) 14.139 4.858 ( -2.127 1.090 0.581) 2.460 5.295 ( 9.614 9.190 -2.889) 13.610 6.468 ( -0.044 -13.169 -3.229) 13.560 7.668 ( -3.308 -4.820 0.721) 5.891 7.991 ( 7.648 -0.348 -2.967) 8.211 8.969 ( -6.221 7.127 -0.029) 9.460 9.138 ( -4.666 3.361 1.885) 6.051 9.706 ( -0.469 -1.965 1.567) 2.557 9.860 ( -4.541 -1.232 -1.149) 4.843 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( -8.347 1.973 -1.122) 8.651 2.821 ( -9.195 11.766 3.884) 15.430 3.434 ( -9.536 -2.694 -2.569) 10.237 3.685 ( -7.389 1.045 -0.680) 7.493 3.765 ( -7.638 -1.703 0.187) 7.828 4.123 ( 0.271 -3.464 1.367) 3.734 4.814 ( -3.400 1.175 1.476) 3.889 5.535 ( 7.709 5.127 -0.617) 9.279 6.252 ( -8.618 -12.672 -4.864) 16.078 7.558 ( -3.707 -3.491 2.111) 5.512 8.146 ( 9.254 0.499 -2.959) 9.729 8.897 ( -8.451 4.275 -1.114) 9.536 9.083 ( -5.161 3.404 2.682) 6.739 9.647 ( -4.799 -1.728 3.899) 6.420 9.761 ( -2.815 -2.718 -3.502) 5.251 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( -5.787 1.845 0.056) 6.074 2.748 ( -10.911 8.707 6.777) 15.518 3.210 ( -12.353 -1.418 -4.735) 13.305 3.316 ( -21.011 -5.023 -3.598) 21.900 3.817 ( 3.863 1.056 0.665) 4.060 4.091 ( -2.256 -2.093 1.192) 3.300 4.774 ( -2.282 1.242 1.212) 2.867 5.651 ( -1.038 2.920 3.540) 4.704 5.938 ( -10.352 -10.195 -6.798) 16.041 7.479 ( -1.752 -1.525 3.903) 4.542 8.324 ( 9.681 0.495 -2.751) 10.076 8.761 ( -9.130 0.551 -0.784) 9.180 9.021 ( -5.852 3.210 2.260) 7.046 9.513 ( -7.371 -0.541 2.677) 7.861 9.713 ( -0.521 -1.937 -3.308) 3.869 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 5.870 6.570 -3.658) 9.540 2.974 ( 5.239 6.807 3.173) 9.157 3.404 ( 5.061 7.902 -3.720) 10.094 3.679 ( 9.029 17.817 -0.948) 19.997 3.760 ( -0.092 -1.332 0.149) 1.343 4.085 ( -0.073 -1.278 0.160) 1.290 4.836 ( 2.289 2.400 0.702) 3.390 5.606 ( -3.233 -6.259 0.860) 7.097 6.055 ( 1.239 10.378 -0.406) 10.460 7.519 ( 1.613 2.996 2.339) 4.129 8.155 ( -4.462 -8.435 -3.384) 10.125 8.929 ( 3.484 9.169 1.086) 9.868 9.140 ( 3.466 3.447 1.248) 5.045 9.642 ( 3.376 3.002 2.917) 5.378 9.722 ( 1.542 3.509 -4.423) 5.853 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 4.033 9.220 -4.338) 10.959 3.090 ( -1.168 9.306 1.128) 9.446 3.481 ( 0.038 -2.850 -1.303) 3.134 3.777 ( 0.658 7.291 -1.080) 7.400 4.009 ( 4.927 10.732 1.200) 11.870 4.117 ( 8.190 0.316 -1.664) 8.363 4.884 ( 0.194 0.977 0.350) 1.055 5.449 ( -8.661 -1.155 0.335) 8.744 6.167 ( 6.238 -2.058 1.076) 6.657 7.591 ( 3.372 1.924 0.850) 3.974 7.994 ( -3.933 -7.870 -3.601) 9.507 9.060 ( 0.146 9.472 2.445) 9.784 9.220 ( 1.349 3.687 0.032) 3.927 9.675 ( 1.236 -0.932 0.933) 1.807 9.844 ( 4.199 5.172 -2.023) 6.962 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( -1.608 10.271 -3.416) 10.943 3.131 ( -5.717 10.727 0.152) 12.156 3.427 ( 1.773 -7.081 -0.008) 7.299 3.836 ( -3.694 8.360 -1.303) 9.232 4.111 ( 0.397 5.466 1.438) 5.666 4.327 ( 9.708 -2.837 -0.122) 10.115 4.849 ( -2.361 -1.354 0.533) 2.773 5.326 ( -8.650 9.133 -1.438) 12.661 6.236 ( 9.226 -11.397 -0.057) 14.663 7.670 ( 3.645 0.295 -0.161) 3.660 7.862 ( -1.805 -6.380 -3.302) 7.407 9.130 ( -2.589 8.597 2.219) 9.249 9.260 ( -1.288 3.546 0.156) 3.776 9.686 ( 1.268 -1.515 0.841) 2.147 9.936 ( 0.969 2.899 -1.109) 3.251 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( -8.980 6.545 -2.730) 11.442 3.120 ( -7.317 10.364 1.067) 12.731 3.433 ( 5.647 -4.926 -0.502) 7.511 3.832 ( -6.040 7.639 -1.001) 9.790 4.124 ( -3.723 2.467 0.358) 4.481 4.289 ( -5.242 -9.498 3.005) 11.258 4.861 ( 2.611 1.021 -0.400) 2.832 5.332 ( -2.528 11.391 -1.835) 11.811 6.258 ( 7.413 -13.519 -2.051) 15.554 7.673 ( -1.971 -3.070 -0.289) 3.660 7.856 ( 6.005 -1.534 -2.916) 6.849 9.148 ( -4.816 7.355 0.745) 8.823 9.243 ( -3.651 2.008 1.587) 4.459 9.685 ( 0.500 -1.782 0.930) 2.071 9.932 ( -3.371 0.654 -0.788) 3.523 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( -10.904 2.683 -2.723) 11.555 3.077 ( -7.897 7.066 2.207) 10.824 3.486 ( 2.254 -2.089 -1.764) 3.544 3.766 ( -6.998 3.922 -0.124) 8.023 4.030 ( -14.853 0.058 -0.533) 14.863 4.083 ( -0.613 -4.401 1.216) 4.607 4.879 ( -1.812 0.766 0.785) 2.118 5.458 ( 5.612 5.456 -0.358) 7.835 6.210 ( 0.237 -9.735 -2.684) 10.101 7.592 ( -3.347 -2.103 0.786) 4.030 7.987 ( 8.664 0.048 -3.141) 9.216 9.089 ( -8.206 2.877 -0.088) 8.696 9.193 ( -3.770 2.186 2.425) 4.987 9.670 ( -0.333 -1.060 1.291) 1.703 9.839 ( -6.571 -0.594 -1.541) 6.775 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( 6.196 10.123 -2.595) 12.149 3.241 ( 3.397 4.910 1.512) 6.159 3.367 ( -4.377 -6.773 -1.127) 8.143 3.968 ( 4.561 9.011 -0.706) 10.124 4.067 ( 1.361 0.812 0.659) 1.716 4.223 ( 3.050 3.944 0.640) 5.026 4.868 ( -1.612 -2.106 0.312) 2.670 5.490 ( 3.025 4.907 -1.145) 5.877 6.064 ( -5.264 -7.013 -1.687) 8.930 7.637 ( 1.422 2.604 -0.472) 3.004 7.843 ( -3.485 -6.393 -2.909) 7.841 9.227 ( 1.307 6.155 1.598) 6.492 9.269 ( 2.973 1.238 0.831) 3.326 9.662 ( -0.223 -0.395 1.034) 1.130 9.941 ( 2.283 3.709 -0.960) 4.460 ======================= 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 2.98e-04 5.98e-04 5.98e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.002 ( -5.765 9.834 -2.037) 11.580 3.256 ( 3.835 -7.450 -0.834) 8.420 3.300 ( -1.601 3.531 0.908) 3.982 4.022 ( -5.047 9.403 -0.190) 10.673 4.180 ( -0.349 -0.370 0.537) 0.740 4.211 ( 3.320 -6.066 1.361) 7.048 4.836 ( 0.301 -0.137 -0.032) 0.332 5.576 ( -7.970 13.448 -1.994) 15.759 5.955 ( 8.688 -14.267 -1.791) 16.800 7.684 ( -0.508 1.033 -1.252) 1.701 7.756 ( 1.894 -3.492 -2.425) 4.654 9.272 ( -1.701 4.471 1.443) 4.996 9.303 ( -1.182 0.506 0.885) 1.560 9.658 ( 0.572 -0.978 1.249) 1.686 9.982 ( -0.771 1.270 -0.787) 1.682 =================== 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 1155.900 1155.900 1098.098 0.000 -0.000 -0.000 3/20580 20.0 534.833 534.833 377.848 0.000 -0.000 -0.000 3/20580 30.0 198.288 198.288 132.943 0.000 -0.000 -0.000 3/20580 40.0 106.517 106.517 69.656 0.000 -0.000 -0.000 3/20580 50.0 70.310 70.310 44.969 0.000 -0.000 -0.000 3/20580 60.0 51.810 51.810 32.514 0.000 -0.000 -0.000 3/20580 70.0 40.727 40.727 25.175 0.000 -0.000 -0.000 3/20580 80.0 33.414 33.414 20.411 0.000 -0.000 -0.000 3/20580 90.0 28.271 28.271 17.110 0.000 -0.000 -0.000 3/20580 100.0 24.483 24.483 14.709 0.000 -0.000 -0.000 3/20580 110.0 21.592 21.592 12.896 0.000 -0.000 -0.000 3/20580 120.0 19.319 19.319 11.483 0.000 -0.000 -0.000 3/20580 130.0 17.490 17.490 10.355 0.000 -0.000 -0.000 3/20580 140.0 15.987 15.987 9.434 0.000 -0.000 -0.000 3/20580 150.0 14.731 14.731 8.669 0.000 -0.000 -0.000 3/20580 160.0 13.665 13.665 8.023 0.000 -0.000 -0.000 3/20580 170.0 12.749 12.749 7.470 0.000 -0.000 -0.000 3/20580 180.0 11.954 11.954 6.991 0.000 -0.000 -0.000 3/20580 190.0 11.256 11.256 6.573 0.000 -0.000 -0.000 3/20580 200.0 10.638 10.638 6.204 0.000 -0.000 -0.000 3/20580 210.0 10.088 10.088 5.875 0.000 -0.000 -0.000 3/20580 220.0 9.594 9.594 5.582 0.000 -0.000 -0.000 3/20580 230.0 9.148 9.148 5.317 0.000 -0.000 -0.000 3/20580 240.0 8.743 8.743 5.077 0.000 -0.000 -0.000 3/20580 250.0 8.374 8.374 4.859 0.000 -0.000 -0.000 3/20580 260.0 8.036 8.036 4.659 0.000 -0.000 -0.000 3/20580 270.0 7.725 7.725 4.476 0.000 -0.000 -0.000 3/20580 280.0 7.438 7.438 4.307 0.000 -0.000 -0.000 3/20580 290.0 7.173 7.173 4.151 0.000 -0.000 -0.000 3/20580 300.0 6.926 6.926 4.006 0.000 -0.000 -0.000 3/20580 310.0 6.696 6.696 3.871 0.000 -0.000 -0.000 3/20580 320.0 6.481 6.481 3.745 0.000 -0.000 -0.000 3/20580 330.0 6.280 6.280 3.627 0.000 -0.000 -0.000 3/20580 340.0 6.092 6.092 3.517 0.000 -0.000 -0.000 3/20580 350.0 5.915 5.915 3.413 0.000 -0.000 -0.000 3/20580 360.0 5.748 5.748 3.315 0.000 -0.000 -0.000 3/20580 370.0 5.590 5.590 3.223 0.000 -0.000 -0.000 3/20580 380.0 5.441 5.441 3.136 0.000 -0.000 -0.000 3/20580 390.0 5.300 5.300 3.054 0.000 -0.000 -0.000 3/20580 400.0 5.166 5.166 2.976 0.000 -0.000 -0.000 3/20580 410.0 5.039 5.039 2.902 0.000 -0.000 -0.000 3/20580 420.0 4.918 4.918 2.832 0.000 -0.000 -0.000 3/20580 430.0 4.803 4.803 2.765 0.000 -0.000 -0.000 3/20580 440.0 4.693 4.693 2.701 0.000 -0.000 -0.000 3/20580 450.0 4.588 4.588 2.640 0.000 -0.000 -0.000 3/20580 460.0 4.488 4.488 2.582 0.000 -0.000 -0.000 3/20580 470.0 4.392 4.392 2.526 0.000 -0.000 -0.000 3/20580 480.0 4.301 4.301 2.473 0.000 -0.000 -0.000 3/20580 490.0 4.213 4.213 2.422 0.000 -0.000 -0.000 3/20580 500.0 4.128 4.128 2.373 0.000 -0.000 -0.000 3/20580 510.0 4.047 4.047 2.326 0.000 -0.000 -0.000 3/20580 520.0 3.970 3.970 2.281 0.000 -0.000 -0.000 3/20580 530.0 3.895 3.895 2.237 0.000 -0.000 -0.000 3/20580 540.0 3.823 3.823 2.196 0.000 -0.000 -0.000 3/20580 550.0 3.753 3.753 2.155 0.000 -0.000 -0.000 3/20580 560.0 3.686 3.686 2.117 0.000 -0.000 -0.000 3/20580 570.0 3.622 3.622 2.079 0.000 -0.000 -0.000 3/20580 580.0 3.560 3.560 2.043 0.000 -0.000 -0.000 3/20580 590.0 3.500 3.500 2.008 0.000 -0.000 -0.000 3/20580 600.0 3.441 3.441 1.975 0.000 -0.000 -0.000 3/20580 610.0 3.385 3.385 1.942 0.000 -0.000 -0.000 3/20580 620.0 3.331 3.331 1.911 0.000 -0.000 -0.000 3/20580 630.0 3.278 3.278 1.880 0.000 -0.000 -0.000 3/20580 640.0 3.227 3.227 1.851 0.000 -0.000 -0.000 3/20580 650.0 3.178 3.178 1.822 0.000 -0.000 -0.000 3/20580 660.0 3.130 3.130 1.795 0.000 -0.000 -0.000 3/20580 670.0 3.083 3.083 1.768 0.000 -0.000 -0.000 3/20580 680.0 3.038 3.038 1.742 0.000 -0.000 -0.000 3/20580 690.0 2.994 2.994 1.717 0.000 -0.000 -0.000 3/20580 700.0 2.952 2.952 1.692 0.000 -0.000 -0.000 3/20580 710.0 2.910 2.910 1.668 0.000 -0.000 -0.000 3/20580 720.0 2.870 2.870 1.645 0.000 -0.000 -0.000 3/20580 730.0 2.831 2.831 1.622 0.000 -0.000 -0.000 3/20580 740.0 2.793 2.793 1.600 0.000 -0.000 -0.000 3/20580 750.0 2.756 2.756 1.579 0.000 -0.000 -0.000 3/20580 760.0 2.720 2.720 1.558 0.000 -0.000 -0.000 3/20580 770.0 2.685 2.685 1.538 0.000 -0.000 -0.000 3/20580 780.0 2.651 2.651 1.518 0.000 -0.000 -0.000 3/20580 790.0 2.617 2.617 1.499 0.000 -0.000 -0.000 3/20580 800.0 2.585 2.585 1.480 0.000 -0.000 -0.000 3/20580 810.0 2.553 2.553 1.462 0.000 -0.000 -0.000 3/20580 820.0 2.522 2.522 1.444 0.000 -0.000 -0.000 3/20580 830.0 2.492 2.492 1.427 0.000 -0.000 -0.000 3/20580 840.0 2.463 2.463 1.410 0.000 -0.000 -0.000 3/20580 850.0 2.434 2.434 1.393 0.000 -0.000 -0.000 3/20580 860.0 2.406 2.406 1.377 0.000 -0.000 -0.000 3/20580 870.0 2.378 2.378 1.361 0.000 -0.000 -0.000 3/20580 880.0 2.351 2.351 1.346 0.000 -0.000 -0.000 3/20580 890.0 2.325 2.325 1.331 0.000 -0.000 -0.000 3/20580 900.0 2.300 2.300 1.316 0.000 -0.000 -0.000 3/20580 910.0 2.274 2.274 1.302 0.000 -0.000 -0.000 3/20580 920.0 2.250 2.250 1.288 0.000 -0.000 -0.000 3/20580 930.0 2.226 2.226 1.274 0.000 -0.000 -0.000 3/20580 940.0 2.202 2.202 1.260 0.000 -0.000 -0.000 3/20580 950.0 2.179 2.179 1.247 0.000 -0.000 -0.000 3/20580 960.0 2.157 2.157 1.234 0.000 -0.000 -0.000 3/20580 970.0 2.135 2.135 1.221 0.000 -0.000 -0.000 3/20580 980.0 2.113 2.113 1.209 0.000 -0.000 -0.000 3/20580 990.0 2.092 2.092 1.197 0.000 -0.000 -0.000 3/20580 1000.0 2.071 2.071 1.185 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 23:23:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|