----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:40:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.051961289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.051961289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.858463350000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 *3 Cl 0.50000000000000 0.00000000000000 0.64980326138552 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35019673861449 35.453 *5 Sr 0.00000000000000 0.50000000000000 0.79697289754080 87.620 6 Sr 0.50000000000000 0.00000000000000 0.20302710245920 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.051961289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.051961289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.858463350000000 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 *3 Cl 0.50000000000000 0.00000000000000 0.64980326138552 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.35019673861449 35.453 > 4 *5 Sr 0.00000000000000 0.50000000000000 0.79697289754080 87.620 > 5 6 Sr 0.50000000000000 0.00000000000000 0.20302710245920 87.620 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.155883869999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.155883869999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.716926700000000 Atomic positions (fractional): *1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 2 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 2 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 2 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 2 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 2 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 2 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 2 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 2 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 2 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 2 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 2 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 2 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 2 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 2 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 2 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 2 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 2 *37 Cl 0.16666666666667 0.00000000000000 0.32490163069276 35.453 > 3 38 Cl 0.50000000000000 0.00000000000000 0.32490163069276 35.453 > 3 39 Cl 0.83333333333333 0.00000000000000 0.32490163069276 35.453 > 3 40 Cl 0.16666666666667 0.33333333333333 0.32490163069276 35.453 > 3 41 Cl 0.50000000000000 0.33333333333333 0.32490163069276 35.453 > 3 42 Cl 0.83333333333333 0.33333333333333 0.32490163069276 35.453 > 3 43 Cl 0.16666666666667 0.66666666666667 0.32490163069276 35.453 > 3 44 Cl 0.50000000000000 0.66666666666667 0.32490163069276 35.453 > 3 45 Cl 0.83333333333333 0.66666666666667 0.32490163069276 35.453 > 3 46 Cl 0.16666666666667 0.00000000000000 0.82490163069276 35.453 > 3 47 Cl 0.50000000000000 0.00000000000000 0.82490163069276 35.453 > 3 48 Cl 0.83333333333333 0.00000000000000 0.82490163069276 35.453 > 3 49 Cl 0.16666666666667 0.33333333333333 0.82490163069276 35.453 > 3 50 Cl 0.50000000000000 0.33333333333333 0.82490163069276 35.453 > 3 51 Cl 0.83333333333333 0.33333333333333 0.82490163069276 35.453 > 3 52 Cl 0.16666666666667 0.66666666666667 0.82490163069276 35.453 > 3 53 Cl 0.50000000000000 0.66666666666667 0.82490163069276 35.453 > 3 54 Cl 0.83333333333333 0.66666666666667 0.82490163069276 35.453 > 3 55 Cl 0.00000000000000 0.16666666666667 0.17509836930724 35.453 > 4 56 Cl 0.33333333333333 0.16666666666667 0.17509836930724 35.453 > 4 57 Cl 0.66666666666667 0.16666666666667 0.17509836930724 35.453 > 4 58 Cl 0.00000000000000 0.50000000000000 0.17509836930724 35.453 > 4 59 Cl 0.33333333333333 0.50000000000000 0.17509836930724 35.453 > 4 60 Cl 0.66666666666667 0.50000000000000 0.17509836930724 35.453 > 4 61 Cl 0.00000000000000 0.83333333333333 0.17509836930724 35.453 > 4 62 Cl 0.33333333333333 0.83333333333333 0.17509836930724 35.453 > 4 63 Cl 0.66666666666667 0.83333333333333 0.17509836930724 35.453 > 4 64 Cl 0.00000000000000 0.16666666666667 0.67509836930724 35.453 > 4 65 Cl 0.33333333333333 0.16666666666667 0.67509836930724 35.453 > 4 66 Cl 0.66666666666667 0.16666666666667 0.67509836930724 35.453 > 4 67 Cl 0.00000000000000 0.50000000000000 0.67509836930724 35.453 > 4 68 Cl 0.33333333333333 0.50000000000000 0.67509836930724 35.453 > 4 69 Cl 0.66666666666667 0.50000000000000 0.67509836930724 35.453 > 4 70 Cl 0.00000000000000 0.83333333333333 0.67509836930724 35.453 > 4 71 Cl 0.33333333333333 0.83333333333333 0.67509836930724 35.453 > 4 72 Cl 0.66666666666667 0.83333333333333 0.67509836930724 35.453 > 4 *73 Sr 0.00000000000000 0.16666666666667 0.39848644877040 87.620 > 5 74 Sr 0.33333333333333 0.16666666666667 0.39848644877040 87.620 > 5 75 Sr 0.66666666666667 0.16666666666667 0.39848644877040 87.620 > 5 76 Sr 0.00000000000000 0.50000000000000 0.39848644877040 87.620 > 5 77 Sr 0.33333333333333 0.50000000000000 0.39848644877040 87.620 > 5 78 Sr 0.66666666666667 0.50000000000000 0.39848644877040 87.620 > 5 79 Sr 0.00000000000000 0.83333333333333 0.39848644877040 87.620 > 5 80 Sr 0.33333333333333 0.83333333333333 0.39848644877040 87.620 > 5 81 Sr 0.66666666666667 0.83333333333333 0.39848644877040 87.620 > 5 82 Sr 0.00000000000000 0.16666666666667 0.89848644877040 87.620 > 5 83 Sr 0.33333333333333 0.16666666666667 0.89848644877040 87.620 > 5 84 Sr 0.66666666666667 0.16666666666667 0.89848644877040 87.620 > 5 85 Sr 0.00000000000000 0.50000000000000 0.89848644877040 87.620 > 5 86 Sr 0.33333333333333 0.50000000000000 0.89848644877040 87.620 > 5 87 Sr 0.66666666666667 0.50000000000000 0.89848644877040 87.620 > 5 88 Sr 0.00000000000000 0.83333333333333 0.89848644877040 87.620 > 5 89 Sr 0.33333333333333 0.83333333333333 0.89848644877040 87.620 > 5 90 Sr 0.66666666666667 0.83333333333333 0.89848644877040 87.620 > 5 91 Sr 0.16666666666667 0.00000000000000 0.10151355122960 87.620 > 6 92 Sr 0.50000000000000 0.00000000000000 0.10151355122960 87.620 > 6 93 Sr 0.83333333333333 0.00000000000000 0.10151355122960 87.620 > 6 94 Sr 0.16666666666667 0.33333333333333 0.10151355122960 87.620 > 6 95 Sr 0.50000000000000 0.33333333333333 0.10151355122960 87.620 > 6 96 Sr 0.83333333333333 0.33333333333333 0.10151355122960 87.620 > 6 97 Sr 0.16666666666667 0.66666666666667 0.10151355122960 87.620 > 6 98 Sr 0.50000000000000 0.66666666666667 0.10151355122960 87.620 > 6 99 Sr 0.83333333333333 0.66666666666667 0.10151355122960 87.620 > 6 100 Sr 0.16666666666667 0.00000000000000 0.60151355122960 87.620 > 6 101 Sr 0.50000000000000 0.00000000000000 0.60151355122960 87.620 > 6 102 Sr 0.83333333333333 0.00000000000000 0.60151355122960 87.620 > 6 103 Sr 0.16666666666667 0.33333333333333 0.60151355122960 87.620 > 6 104 Sr 0.50000000000000 0.33333333333333 0.60151355122960 87.620 > 6 105 Sr 0.83333333333333 0.33333333333333 0.60151355122960 87.620 > 6 106 Sr 0.16666666666667 0.66666666666667 0.60151355122960 87.620 > 6 107 Sr 0.50000000000000 0.66666666666667 0.60151355122960 87.620 > 6 108 Sr 0.83333333333333 0.66666666666667 0.60151355122960 87.620 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7256771 0.0000000 0.0000000 0.0000000 3.7256771 0.0000000 0.0000000 0.0000000 3.7273226 -------------------------- Born effective charges -------------------------- 1 H -0.9379763 0.0000000 0.0000000 0.0000000 -0.9379763 0.0000000 0.0000000 0.0000000 -0.8944302 2 H -0.9379763 0.0000000 0.0000000 0.0000000 -0.9379763 0.0000000 0.0000000 0.0000000 -0.8944302 3 Cl -1.3116091 0.0000000 0.0000000 0.0000000 -1.3116091 0.0000000 0.0000000 0.0000000 -1.3089755 4 Cl -1.3116091 0.0000000 0.0000000 0.0000000 -1.3116091 0.0000000 0.0000000 0.0000000 -1.3089755 5 Sr 2.2495854 0.0000000 0.0000000 0.0000000 2.2495854 0.0000000 0.0000000 0.0000000 2.2034057 6 Sr 2.2495854 0.0000000 0.0000000 0.0000000 2.2495854 0.0000000 0.0000000 0.0000000 2.2034057 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.218 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.244 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:40:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:40:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.051961289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.051961289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.858463350000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Cl 0.50000000000000 0.00000000000000 0.64980326138552 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35019673861449 35.453 5 Sr 0.00000000000000 0.50000000000000 0.79697289754080 87.620 6 Sr 0.50000000000000 0.00000000000000 0.20302710245920 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.155883869999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.155883869999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.716926700000000 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32490163069276 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32490163069276 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32490163069276 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32490163069276 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32490163069276 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32490163069276 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32490163069276 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32490163069276 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32490163069276 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82490163069276 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82490163069276 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82490163069276 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82490163069276 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82490163069276 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82490163069276 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82490163069276 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82490163069276 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82490163069276 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17509836930724 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17509836930724 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17509836930724 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17509836930724 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17509836930724 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17509836930724 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17509836930724 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17509836930724 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17509836930724 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67509836930724 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67509836930724 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67509836930724 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67509836930724 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67509836930724 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67509836930724 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67509836930724 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67509836930724 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67509836930724 35.453 > 55 73 Sr 0.00000000000000 0.16666666666667 0.39848644877040 87.620 > 73 74 Sr 0.33333333333333 0.16666666666667 0.39848644877040 87.620 > 73 75 Sr 0.66666666666667 0.16666666666667 0.39848644877040 87.620 > 73 76 Sr 0.00000000000000 0.50000000000000 0.39848644877040 87.620 > 73 77 Sr 0.33333333333333 0.50000000000000 0.39848644877040 87.620 > 73 78 Sr 0.66666666666667 0.50000000000000 0.39848644877040 87.620 > 73 79 Sr 0.00000000000000 0.83333333333333 0.39848644877040 87.620 > 73 80 Sr 0.33333333333333 0.83333333333333 0.39848644877040 87.620 > 73 81 Sr 0.66666666666667 0.83333333333333 0.39848644877040 87.620 > 73 82 Sr 0.00000000000000 0.16666666666667 0.89848644877040 87.620 > 73 83 Sr 0.33333333333333 0.16666666666667 0.89848644877040 87.620 > 73 84 Sr 0.66666666666667 0.16666666666667 0.89848644877040 87.620 > 73 85 Sr 0.00000000000000 0.50000000000000 0.89848644877040 87.620 > 73 86 Sr 0.33333333333333 0.50000000000000 0.89848644877040 87.620 > 73 87 Sr 0.66666666666667 0.50000000000000 0.89848644877040 87.620 > 73 88 Sr 0.00000000000000 0.83333333333333 0.89848644877040 87.620 > 73 89 Sr 0.33333333333333 0.83333333333333 0.89848644877040 87.620 > 73 90 Sr 0.66666666666667 0.83333333333333 0.89848644877040 87.620 > 73 91 Sr 0.16666666666667 0.00000000000000 0.10151355122960 87.620 > 91 92 Sr 0.50000000000000 0.00000000000000 0.10151355122960 87.620 > 91 93 Sr 0.83333333333333 0.00000000000000 0.10151355122960 87.620 > 91 94 Sr 0.16666666666667 0.33333333333333 0.10151355122960 87.620 > 91 95 Sr 0.50000000000000 0.33333333333333 0.10151355122960 87.620 > 91 96 Sr 0.83333333333333 0.33333333333333 0.10151355122960 87.620 > 91 97 Sr 0.16666666666667 0.66666666666667 0.10151355122960 87.620 > 91 98 Sr 0.50000000000000 0.66666666666667 0.10151355122960 87.620 > 91 99 Sr 0.83333333333333 0.66666666666667 0.10151355122960 87.620 > 91 100 Sr 0.16666666666667 0.00000000000000 0.60151355122960 87.620 > 91 101 Sr 0.50000000000000 0.00000000000000 0.60151355122960 87.620 > 91 102 Sr 0.83333333333333 0.00000000000000 0.60151355122960 87.620 > 91 103 Sr 0.16666666666667 0.33333333333333 0.60151355122960 87.620 > 91 104 Sr 0.50000000000000 0.33333333333333 0.60151355122960 87.620 > 91 105 Sr 0.83333333333333 0.33333333333333 0.60151355122960 87.620 > 91 106 Sr 0.16666666666667 0.66666666666667 0.60151355122960 87.620 > 91 107 Sr 0.50000000000000 0.66666666666667 0.60151355122960 87.620 > 91 108 Sr 0.83333333333333 0.66666666666667 0.60151355122960 87.620 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7256771 0.0000000 0.0000000 0.0000000 3.7256771 0.0000000 0.0000000 0.0000000 3.7273226 -------------------------- Born effective charges -------------------------- 1 H -0.9379763 0.0000000 0.0000000 0.0000000 -0.9379763 0.0000000 0.0000000 0.0000000 -0.8944302 2 H -0.9379763 0.0000000 0.0000000 0.0000000 -0.9379763 0.0000000 0.0000000 0.0000000 -0.8944302 3 Cl -1.3116091 0.0000000 0.0000000 0.0000000 -1.3116091 0.0000000 0.0000000 0.0000000 -1.3089755 4 Cl -1.3116091 0.0000000 0.0000000 0.0000000 -1.3116091 0.0000000 0.0000000 0.0000000 -1.3089755 5 Sr 2.2495854 0.0000000 0.0000000 0.0000000 2.2495854 0.0000000 0.0000000 0.0000000 2.2034057 6 Sr 2.2495854 0.0000000 0.0000000 0.0000000 2.2495854 0.0000000 0.0000000 0.0000000 2.2034057 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:40:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:40:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.051961289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.051961289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.858463350000000 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Cl 0.50000000000000 0.00000000000000 0.64980326138552 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35019673861449 35.453 5 Sr 0.00000000000000 0.50000000000000 0.79697289754080 87.620 6 Sr 0.50000000000000 0.00000000000000 0.20302710245920 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.155883869999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.155883869999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.716926700000000 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32490163069276 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32490163069276 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32490163069276 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32490163069276 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32490163069276 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32490163069276 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32490163069276 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32490163069276 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32490163069276 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82490163069276 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82490163069276 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82490163069276 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82490163069276 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82490163069276 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82490163069276 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82490163069276 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82490163069276 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82490163069276 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17509836930724 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17509836930724 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17509836930724 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17509836930724 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17509836930724 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17509836930724 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17509836930724 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17509836930724 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17509836930724 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67509836930724 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67509836930724 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67509836930724 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67509836930724 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67509836930724 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67509836930724 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67509836930724 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67509836930724 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67509836930724 35.453 > 55 73 Sr 0.00000000000000 0.16666666666667 0.39848644877040 87.620 > 73 74 Sr 0.33333333333333 0.16666666666667 0.39848644877040 87.620 > 73 75 Sr 0.66666666666667 0.16666666666667 0.39848644877040 87.620 > 73 76 Sr 0.00000000000000 0.50000000000000 0.39848644877040 87.620 > 73 77 Sr 0.33333333333333 0.50000000000000 0.39848644877040 87.620 > 73 78 Sr 0.66666666666667 0.50000000000000 0.39848644877040 87.620 > 73 79 Sr 0.00000000000000 0.83333333333333 0.39848644877040 87.620 > 73 80 Sr 0.33333333333333 0.83333333333333 0.39848644877040 87.620 > 73 81 Sr 0.66666666666667 0.83333333333333 0.39848644877040 87.620 > 73 82 Sr 0.00000000000000 0.16666666666667 0.89848644877040 87.620 > 73 83 Sr 0.33333333333333 0.16666666666667 0.89848644877040 87.620 > 73 84 Sr 0.66666666666667 0.16666666666667 0.89848644877040 87.620 > 73 85 Sr 0.00000000000000 0.50000000000000 0.89848644877040 87.620 > 73 86 Sr 0.33333333333333 0.50000000000000 0.89848644877040 87.620 > 73 87 Sr 0.66666666666667 0.50000000000000 0.89848644877040 87.620 > 73 88 Sr 0.00000000000000 0.83333333333333 0.89848644877040 87.620 > 73 89 Sr 0.33333333333333 0.83333333333333 0.89848644877040 87.620 > 73 90 Sr 0.66666666666667 0.83333333333333 0.89848644877040 87.620 > 73 91 Sr 0.16666666666667 0.00000000000000 0.10151355122960 87.620 > 91 92 Sr 0.50000000000000 0.00000000000000 0.10151355122960 87.620 > 91 93 Sr 0.83333333333333 0.00000000000000 0.10151355122960 87.620 > 91 94 Sr 0.16666666666667 0.33333333333333 0.10151355122960 87.620 > 91 95 Sr 0.50000000000000 0.33333333333333 0.10151355122960 87.620 > 91 96 Sr 0.83333333333333 0.33333333333333 0.10151355122960 87.620 > 91 97 Sr 0.16666666666667 0.66666666666667 0.10151355122960 87.620 > 91 98 Sr 0.50000000000000 0.66666666666667 0.10151355122960 87.620 > 91 99 Sr 0.83333333333333 0.66666666666667 0.10151355122960 87.620 > 91 100 Sr 0.16666666666667 0.00000000000000 0.60151355122960 87.620 > 91 101 Sr 0.50000000000000 0.00000000000000 0.60151355122960 87.620 > 91 102 Sr 0.83333333333333 0.00000000000000 0.60151355122960 87.620 > 91 103 Sr 0.16666666666667 0.33333333333333 0.60151355122960 87.620 > 91 104 Sr 0.50000000000000 0.33333333333333 0.60151355122960 87.620 > 91 105 Sr 0.83333333333333 0.33333333333333 0.60151355122960 87.620 > 91 106 Sr 0.16666666666667 0.66666666666667 0.60151355122960 87.620 > 91 107 Sr 0.50000000000000 0.66666666666667 0.60151355122960 87.620 > 91 108 Sr 0.83333333333333 0.66666666666667 0.60151355122960 87.620 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7256771 0.0000000 0.0000000 0.0000000 3.7256771 0.0000000 0.0000000 0.0000000 3.7273226 -------------------------- Born effective charges -------------------------- 1 H -0.9379763 0.0000000 0.0000000 0.0000000 -0.9379763 0.0000000 0.0000000 0.0000000 -0.8944302 2 H -0.9379763 0.0000000 0.0000000 0.0000000 -0.9379763 0.0000000 0.0000000 0.0000000 -0.8944302 3 Cl -1.3116091 0.0000000 0.0000000 0.0000000 -1.3116091 0.0000000 0.0000000 0.0000000 -1.3089755 4 Cl -1.3116091 0.0000000 0.0000000 0.0000000 -1.3116091 0.0000000 0.0000000 0.0000000 -1.3089755 5 Sr 2.2495854 0.0000000 0.0000000 0.0000000 2.2495854 0.0000000 0.0000000 0.0000000 2.2034057 6 Sr 2.2495854 0.0000000 0.0000000 0.0000000 2.2495854 0.0000000 0.0000000 0.0000000 2.2034057 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 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: 0.86, Number of G-points: 303, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.020 ( -0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.345 ( -0.000 0.000 -0.000) 0.000 4.345 ( -0.000 0.000 0.000) 0.000 5.110 ( -0.000 0.000 -0.000) 0.000 5.110 ( -0.000 0.000 -0.000) 0.000 5.515 ( 0.000 0.000 -0.000) 0.000 24.007 ( 0.000 -0.000 0.000) 0.000 24.007 ( 0.000 0.000 0.000) 0.000 26.124 ( 0.000 0.000 0.000) 0.000 26.750 ( -0.000 0.000 -0.000) 0.000 26.750 ( 0.000 0.000 0.000) 0.000 28.730 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 27.174 0.000 0.000) 27.174 0.594 ( 28.678 0.000 0.000) 28.678 0.977 ( 46.816 0.000 0.000) 46.816 3.035 ( 1.471 0.000 0.000) 1.471 3.152 ( 11.947 0.000 0.000) 11.947 4.143 ( -4.856 0.000 0.000) 4.856 4.238 ( -0.530 0.000 0.000) 0.530 4.342 ( -0.290 0.000 0.000) 0.290 5.077 ( -3.233 0.000 0.000) 3.233 5.128 ( 1.610 0.000 0.000) 1.610 5.389 ( -8.978 0.000 0.000) 8.978 5.735 ( 5.470 0.000 0.000) 5.470 24.060 ( 5.062 0.000 0.000) 5.062 26.117 ( -0.566 0.000 0.000) 0.566 26.708 ( -3.991 0.000 0.000) 3.991 26.767 ( 1.566 0.000 0.000) 1.566 27.732 ( -1.327 0.000 0.000) 1.327 28.625 ( -9.898 0.000 0.000) 9.898 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 27.644 0.000 0.000) 27.644 1.175 ( 27.726 0.000 0.000) 27.726 1.912 ( 43.743 0.000 0.000) 43.743 3.077 ( 2.483 0.000 0.000) 2.483 3.448 ( 14.806 0.000 0.000) 14.806 4.002 ( -8.587 0.000 0.000) 8.587 4.255 ( 3.316 0.000 0.000) 3.316 4.332 ( -0.646 0.000 0.000) 0.646 4.979 ( -6.210 0.000 0.000) 6.210 5.167 ( 1.909 0.000 0.000) 1.909 5.181 ( -11.126 0.000 0.000) 11.126 5.832 ( 3.772 0.000 0.000) 3.772 24.212 ( 9.672 0.000 0.000) 9.672 26.105 ( -0.522 0.000 0.000) 0.522 26.587 ( -7.807 0.000 0.000) 7.807 26.804 ( 1.679 0.000 0.000) 1.679 27.690 ( -2.725 0.000 0.000) 2.725 28.346 ( -16.509 0.000 0.000) 16.509 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 26.619 0.000 0.000) 26.619 1.729 ( 25.956 0.000 0.000) 25.956 2.762 ( 38.586 0.000 0.000) 38.586 3.130 ( 2.470 0.000 0.000) 2.470 3.684 ( 7.457 0.000 0.000) 7.457 3.800 ( -10.827 0.000 0.000) 10.827 4.316 ( -0.960 0.000 0.000) 0.960 4.415 ( 12.036 0.000 0.000) 12.036 4.826 ( -8.526 0.000 0.000) 8.526 4.934 ( -12.733 0.000 0.000) 12.733 5.201 ( 1.471 0.000 0.000) 1.471 5.885 ( 1.233 0.000 0.000) 1.233 24.452 ( 13.435 0.000 0.000) 13.435 26.103 ( 0.544 0.000 0.000) 0.544 26.390 ( -11.265 0.000 0.000) 11.265 26.818 ( -0.824 0.000 0.000) 0.824 27.622 ( -3.747 0.000 0.000) 3.747 27.986 ( -17.398 0.000 0.000) 17.398 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 23.858 0.000 0.000) 23.858 2.235 ( 23.030 0.000 0.000) 23.030 3.166 ( 0.595 0.000 0.000) 0.595 3.484 ( 31.180 0.000 0.000) 31.180 3.564 ( -11.795 0.000 0.000) 11.795 3.790 ( 4.230 0.000 0.000) 4.230 4.296 ( -0.815 0.000 0.000) 0.815 4.638 ( -9.417 0.000 0.000) 9.417 4.663 ( -13.372 0.000 0.000) 13.372 4.668 ( 9.530 0.000 0.000) 9.530 5.248 ( 4.280 0.000 0.000) 4.280 5.878 ( -2.028 0.000 0.000) 2.028 24.757 ( 16.059 0.000 0.000) 16.059 26.127 ( -14.167 0.000 0.000) 14.167 26.135 ( 2.748 0.000 0.000) 2.748 26.750 ( -6.101 0.000 0.000) 6.101 27.543 ( -3.700 0.000 0.000) 3.700 27.675 ( -11.956 0.000 0.000) 11.956 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 19.766 0.000 0.000) 19.766 2.664 ( 18.362 0.000 0.000) 18.362 3.135 ( -4.205 0.000 0.000) 4.205 3.306 ( -13.169 0.000 0.000) 13.169 3.897 ( 6.659 0.000 0.000) 6.659 4.026 ( 19.072 0.000 0.000) 19.072 4.291 ( 0.579 0.000 0.000) 0.579 4.413 ( -8.660 0.000 0.000) 8.660 4.456 ( -7.793 0.000 0.000) 7.793 4.719 ( -4.565 0.000 0.000) 4.565 5.411 ( 10.761 0.000 0.000) 10.761 5.797 ( -5.950 0.000 0.000) 5.950 25.103 ( 17.394 0.000 0.000) 17.394 25.812 ( -16.296 0.000 0.000) 16.296 26.222 ( 5.849 0.000 0.000) 5.849 26.577 ( -9.933 0.000 0.000) 9.933 27.479 ( -2.291 0.000 0.000) 2.291 27.506 ( -4.783 0.000 0.000) 4.783 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.975 ( -11.537 0.000 0.000) 11.537 2.975 ( 11.537 0.000 0.000) 11.537 3.013 ( -15.674 0.000 0.000) 15.674 3.013 ( 15.674 0.000 0.000) 15.674 4.064 ( -8.731 0.000 0.000) 8.731 4.064 ( 8.731 0.000 0.000) 8.731 4.334 ( -3.909 0.000 0.000) 3.909 4.334 ( 3.909 0.000 0.000) 3.909 4.524 ( -13.042 0.000 0.000) 13.042 4.524 ( 13.042 0.000 0.000) 13.042 5.633 ( -9.834 0.000 0.000) 9.834 5.633 ( 9.834 0.000 0.000) 9.834 25.464 ( -17.435 0.000 0.000) 17.435 25.464 ( 17.435 0.000 0.000) 17.435 26.376 ( -8.982 0.000 0.000) 8.982 26.376 ( 8.982 0.000 0.000) 8.982 27.457 ( -0.351 0.000 0.000) 0.351 27.457 ( 0.351 0.000 0.000) 0.351 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 19.007 19.007 0.000) 26.880 0.817 ( 19.500 19.500 0.000) 27.577 1.380 ( 32.453 32.453 0.000) 45.895 3.144 ( 5.836 5.836 0.000) 8.254 3.184 ( 7.069 7.069 0.000) 9.997 4.096 ( -4.414 -4.414 0.000) 6.243 4.224 ( -1.053 -1.053 0.000) 1.490 4.345 ( -0.062 -0.062 0.000) 0.088 5.065 ( -2.123 -2.123 0.000) 3.002 5.129 ( 0.904 0.904 0.000) 1.279 5.309 ( -7.012 -7.012 0.000) 9.916 5.778 ( 3.272 3.272 0.000) 4.628 23.971 ( -1.529 -1.529 0.000) 2.162 26.110 ( -0.656 -0.656 0.000) 0.928 26.601 ( -7.200 -7.200 0.000) 10.183 26.846 ( 4.387 4.387 0.000) 6.203 27.840 ( 4.435 4.435 0.000) 6.273 28.527 ( -9.265 -9.265 0.000) 13.103 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 24.335 11.135 0.000) 26.762 1.288 ( 24.720 10.648 0.000) 26.916 2.125 ( 37.806 19.276 0.000) 42.437 3.197 ( 2.210 10.952 0.000) 11.173 3.458 ( 14.513 0.982 0.000) 14.546 3.967 ( -7.949 -3.284 0.000) 8.600 4.224 ( 2.109 -2.773 0.000) 3.484 4.337 ( -0.665 0.157 0.000) 0.683 4.983 ( -5.498 -0.104 0.000) 5.499 5.127 ( -10.285 -5.037 0.000) 11.452 5.164 ( 2.031 0.046 0.000) 2.031 5.841 ( 2.433 0.633 0.000) 2.514 24.045 ( 7.757 -11.109 0.000) 13.549 26.094 ( -0.725 -0.944 0.000) 1.190 26.428 ( -9.746 -11.555 0.000) 15.116 26.922 ( 2.690 7.427 0.000) 7.899 27.870 ( -0.776 12.963 0.000) 12.986 28.268 ( -15.062 -7.190 0.000) 16.691 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 24.665 6.495 0.000) 25.506 1.799 ( 24.539 6.625 0.000) 25.418 2.883 ( 35.079 11.311 0.000) 36.858 3.242 ( 1.904 10.301 0.000) 10.476 3.689 ( 7.109 0.540 0.000) 7.130 3.779 ( -10.153 -1.887 0.000) 10.327 4.321 ( -0.818 0.253 0.000) 0.856 4.351 ( 9.935 -5.705 0.000) 11.457 4.853 ( -6.588 1.922 0.000) 6.862 4.895 ( -12.071 -3.701 0.000) 12.626 5.201 ( 1.545 0.183 0.000) 1.556 5.870 ( 0.245 -1.461 0.000) 1.482 24.261 ( 12.795 -14.925 0.000) 19.659 26.088 ( 0.267 -1.415 0.000) 1.440 26.200 ( -12.351 -14.726 0.000) 19.219 26.937 ( -1.955 7.411 0.000) 7.665 27.828 ( -2.948 16.718 0.000) 16.976 27.952 ( -14.360 -2.667 0.000) 14.605 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 22.432 3.291 0.000) 22.673 2.283 ( 22.209 4.478 0.000) 22.656 3.262 ( -0.375 8.885 0.000) 8.893 3.519 ( 12.252 -0.262 0.000) 12.255 3.578 ( 4.659 5.046 0.000) 6.868 3.788 ( 3.995 -0.139 0.000) 3.998 4.311 ( 0.206 1.204 0.000) 1.221 4.504 ( 0.346 -7.673 0.000) 7.681 4.638 ( -12.631 -2.343 0.000) 12.846 4.773 ( 0.905 4.710 0.000) 4.796 5.243 ( 3.477 -0.339 0.000) 3.493 5.846 ( -2.685 -3.025 0.000) 4.044 24.558 ( 15.765 -16.471 0.000) 22.800 25.922 ( -14.606 -16.622 0.000) 22.127 26.114 ( 2.492 -1.975 0.000) 3.180 26.821 ( -9.282 3.241 0.000) 9.831 27.724 ( -7.246 5.309 0.000) 8.983 27.759 ( -3.548 18.189 0.000) 18.531 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.657 ( 18.454 0.760 0.000) 18.470 2.698 ( 17.715 3.073 0.000) 17.979 3.210 ( -4.973 6.897 0.000) 8.503 3.309 ( -12.258 0.220 0.000) 12.260 3.892 ( 6.492 -0.369 0.000) 6.503 4.001 ( 13.806 -1.306 0.000) 13.868 4.345 ( -0.226 3.628 0.000) 3.635 4.405 ( -6.603 -4.015 0.000) 7.728 4.415 ( -3.184 0.811 0.000) 3.286 4.774 ( -4.098 4.225 0.000) 5.886 5.383 ( 9.733 -2.556 0.000) 10.063 5.755 ( -6.196 -3.897 0.000) 7.319 24.899 ( 17.199 -17.203 0.000) 24.325 25.603 ( -16.309 -17.441 0.000) 23.879 26.198 ( 5.855 -2.408 0.000) 6.330 26.588 ( -12.124 -0.776 0.000) 12.149 27.643 ( -1.365 12.449 0.000) 12.523 27.691 ( -2.895 18.106 0.000) 18.336 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.944 ( -2.003 -1.382 0.000) 2.434 2.944 ( 2.003 -1.382 0.000) 2.434 3.093 ( -1.083 5.924 0.000) 6.022 3.093 ( 1.083 5.924 0.000) 6.022 4.044 ( -6.856 -1.697 0.000) 7.063 4.044 ( 6.856 -1.697 0.000) 7.063 4.297 ( -2.849 -2.245 0.000) 3.627 4.297 ( 2.849 -2.245 0.000) 3.627 4.602 ( -11.581 5.947 0.000) 13.019 4.602 ( 11.581 5.947 0.000) 13.019 5.592 ( -9.557 -3.862 0.000) 10.307 5.592 ( 9.557 -3.862 0.000) 10.307 25.256 ( -17.287 -17.535 0.000) 24.623 25.256 ( 17.287 -17.535 0.000) 24.623 26.358 ( -9.723 -2.278 0.000) 9.986 26.358 ( 9.723 -2.278 0.000) 9.986 27.646 ( -1.352 16.378 0.000) 16.434 27.646 ( 1.352 16.378 0.000) 16.434 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 17.714 17.714 0.000) 25.051 1.589 ( 17.889 17.889 0.000) 25.299 2.623 ( 27.321 27.321 0.000) 38.638 3.466 ( 9.228 9.228 0.000) 13.050 3.498 ( 7.113 7.113 0.000) 10.060 3.872 ( -5.848 -5.848 0.000) 8.270 4.166 ( -1.843 -1.843 0.000) 2.607 4.331 ( -0.704 -0.704 0.000) 0.996 4.952 ( -2.994 -2.994 0.000) 4.233 4.985 ( -8.496 -8.496 0.000) 12.016 5.181 ( 1.561 1.561 0.000) 2.208 5.847 ( -0.271 -0.271 0.000) 0.383 23.909 ( -1.180 -1.180 0.000) 1.669 26.070 ( -1.284 -1.284 0.000) 1.817 26.163 ( -13.886 -13.886 0.000) 19.637 27.041 ( 3.213 3.213 0.000) 4.544 28.080 ( -9.873 -9.873 0.000) 13.962 28.088 ( 7.280 7.280 0.000) 10.295 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 19.718 11.368 0.000) 22.761 1.991 ( 20.511 11.822 0.000) 23.674 3.184 ( 25.494 16.172 0.000) 30.191 3.517 ( 1.214 15.179 0.000) 15.228 3.713 ( 6.315 2.197 0.000) 6.686 3.739 ( -6.348 -1.116 0.000) 6.446 4.203 ( 6.231 -8.212 0.000) 10.308 4.315 ( -0.557 -0.947 0.000) 1.099 4.789 ( -10.275 -6.398 0.000) 12.104 4.875 ( -3.852 -0.216 0.000) 3.858 5.216 ( 1.562 1.330 0.000) 2.052 5.824 ( -2.070 -3.034 0.000) 3.673 23.986 ( 7.973 -9.737 0.000) 12.584 25.862 ( -15.328 -17.479 0.000) 23.247 26.049 ( -0.506 -2.150 0.000) 2.209 27.015 ( -6.415 -1.198 0.000) 6.526 27.920 ( -4.513 0.772 0.000) 4.578 28.173 ( 1.473 14.824 0.000) 14.897 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 18.616 6.149 0.000) 19.605 2.410 ( 19.708 7.697 0.000) 21.157 3.464 ( -3.619 -3.861 0.000) 5.292 3.504 ( -3.152 13.775 0.000) 14.131 3.778 ( 14.316 12.829 0.000) 19.223 3.790 ( 3.464 0.482 0.000) 3.497 4.331 ( 3.115 0.442 0.000) 3.147 4.337 ( 3.452 -8.469 0.000) 9.145 4.572 ( -10.600 -3.946 0.000) 11.311 4.835 ( 0.744 1.010 0.000) 1.255 5.246 ( 1.730 0.824 0.000) 1.916 5.759 ( -4.286 -5.256 0.000) 6.782 24.209 ( 13.238 -15.171 0.000) 20.135 25.536 ( -16.245 -19.775 0.000) 25.592 26.058 ( 1.623 -3.249 0.000) 3.631 26.796 ( -13.510 -5.716 0.000) 14.670 27.900 ( 1.734 11.194 0.000) 11.327 28.166 ( -1.771 19.240 0.000) 19.322 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( 15.382 2.097 0.000) 15.524 2.780 ( 15.409 4.683 0.000) 16.104 3.306 ( -8.805 -0.861 0.000) 8.847 3.388 ( -7.688 9.390 0.000) 12.136 3.891 ( 6.176 0.637 0.000) 6.208 4.008 ( 5.514 2.371 0.000) 6.002 4.319 ( -3.504 -3.944 0.000) 5.276 4.366 ( -8.556 -0.851 0.000) 8.598 4.487 ( 11.336 5.042 0.000) 12.407 4.849 ( -1.924 2.184 0.000) 2.910 5.323 ( 6.399 -2.650 0.000) 6.926 5.646 ( -6.716 -6.419 0.000) 9.291 24.512 ( 15.861 -18.377 0.000) 24.275 25.196 ( -16.755 -20.621 0.000) 26.570 26.125 ( 5.106 -4.469 0.000) 6.785 26.511 ( -13.257 -6.449 0.000) 14.743 27.960 ( 3.647 17.010 0.000) 17.397 28.112 ( -3.273 20.821 0.000) 21.077 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( -5.317 -0.025 0.000) 5.317 2.929 ( 5.317 -0.025 0.000) 5.317 3.225 ( -5.155 6.153 0.000) 8.027 3.225 ( 5.155 6.153 0.000) 8.027 4.015 ( -4.428 -0.471 0.000) 4.453 4.015 ( 4.428 -0.471 0.000) 4.453 4.265 ( -0.065 -0.754 0.000) 0.757 4.265 ( 0.065 -0.754 0.000) 0.757 4.723 ( -9.817 5.140 0.000) 11.081 4.723 ( 9.817 5.140 0.000) 11.081 5.486 ( -8.498 -5.882 0.000) 10.335 5.486 ( 8.498 -5.882 0.000) 10.335 24.850 ( -16.794 -20.123 0.000) 26.211 24.850 ( 16.794 -20.123 0.000) 26.211 26.275 ( -9.475 -5.650 0.000) 11.032 26.275 ( 9.475 -5.650 0.000) 11.032 28.038 ( -3.804 20.010 0.000) 20.368 28.038 ( 3.804 20.010 0.000) 20.368 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 13.690 13.690 0.000) 19.361 2.272 ( 15.120 15.120 0.000) 21.383 3.416 ( 3.189 3.189 0.000) 4.510 3.734 ( 4.439 4.439 0.000) 6.278 3.823 ( 11.451 11.451 0.000) 16.195 3.852 ( 8.974 8.974 0.000) 12.692 4.043 ( -4.416 -4.416 0.000) 6.246 4.286 ( -1.415 -1.415 0.000) 2.000 4.643 ( -7.577 -7.577 0.000) 10.715 4.846 ( -2.112 -2.112 0.000) 2.987 5.250 ( 1.699 1.699 0.000) 2.403 5.745 ( -4.553 -4.553 0.000) 6.439 23.891 ( 0.347 0.347 0.000) 0.490 25.496 ( -17.846 -17.846 0.000) 25.237 26.007 ( -1.706 -1.706 0.000) 2.413 26.880 ( -10.946 -10.946 0.000) 15.480 27.999 ( 6.361 6.361 0.000) 8.995 28.406 ( 7.771 7.771 0.000) 10.990 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 13.679 8.134 0.000) 15.915 2.594 ( 15.698 10.109 0.000) 18.672 3.375 ( -4.818 -4.653 0.000) 6.698 3.764 ( -9.781 6.137 0.000) 11.547 3.827 ( 4.550 6.771 0.000) 8.158 4.067 ( 6.405 14.114 0.000) 15.499 4.172 ( 8.273 -6.415 0.000) 10.468 4.322 ( 7.896 -1.248 0.000) 7.994 4.489 ( -6.982 -3.694 0.000) 7.899 4.815 ( -0.163 -2.551 0.000) 2.557 5.277 ( 0.878 1.967 0.000) 2.154 5.638 ( -5.852 -6.305 0.000) 8.603 23.981 ( 7.841 -6.746 0.000) 10.344 25.135 ( -17.220 -18.927 0.000) 25.588 25.989 ( 0.167 -3.263 0.000) 3.267 26.615 ( -13.816 -11.061 0.000) 17.698 28.150 ( 7.727 12.478 0.000) 14.677 28.502 ( 1.908 12.961 0.000) 13.101 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( 11.865 3.876 0.000) 12.482 2.889 ( 11.593 5.991 0.000) 13.049 3.267 ( -4.342 -2.755 0.000) 5.142 3.541 ( -11.311 4.136 0.000) 12.044 3.937 ( 5.637 4.188 0.000) 7.023 4.090 ( -1.223 4.812 0.000) 4.965 4.259 ( 0.731 -1.478 0.000) 1.649 4.340 ( -5.628 -1.424 0.000) 5.805 4.585 ( 12.521 4.200 0.000) 13.206 4.837 ( 0.925 -3.446 0.000) 3.568 5.299 ( 1.870 0.475 0.000) 1.929 5.508 ( -6.647 -6.532 0.000) 9.319 24.192 ( 12.293 -12.214 0.000) 17.329 24.791 ( -16.151 -18.314 0.000) 24.418 26.024 ( 3.487 -5.097 0.000) 6.176 26.344 ( -11.913 -9.277 0.000) 15.099 28.302 ( 6.780 15.621 0.000) 17.029 28.497 ( -2.136 15.982 0.000) 16.124 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.947 ( -6.332 1.843 0.000) 6.595 2.947 ( 6.332 1.843 0.000) 6.595 3.316 ( -9.417 2.319 0.000) 9.698 3.316 ( 9.417 2.319 0.000) 9.698 4.041 ( -3.907 2.964 0.000) 4.904 4.041 ( 3.907 2.964 0.000) 4.904 4.264 ( -1.295 0.574 0.000) 1.417 4.264 ( 1.295 0.574 0.000) 1.417 4.788 ( -6.408 0.626 0.000) 6.439 4.788 ( 6.408 0.626 0.000) 6.439 5.377 ( -5.621 -4.068 0.000) 6.939 5.377 ( 5.621 -4.068 0.000) 6.939 24.473 ( -14.717 -16.050 0.000) 21.776 24.473 ( 14.717 -16.050 0.000) 21.776 26.139 ( -7.814 -7.141 0.000) 10.585 26.139 ( 7.814 -7.141 0.000) 10.585 28.423 ( -4.879 16.792 0.000) 17.487 28.423 ( 4.879 16.792 0.000) 17.487 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 9.008 9.008 0.000) 12.740 2.816 ( 11.105 11.105 0.000) 15.705 3.279 ( -4.534 -4.534 0.000) 6.412 3.729 ( -6.597 -6.597 0.000) 9.330 3.972 ( 3.517 3.517 0.000) 4.973 4.167 ( 6.087 6.087 0.000) 8.608 4.226 ( -1.331 -1.331 0.000) 1.883 4.339 ( 1.929 1.929 0.000) 2.728 4.476 ( 6.009 6.009 0.000) 8.497 4.754 ( -2.690 -2.690 0.000) 3.805 5.313 ( 1.271 1.271 0.000) 1.797 5.508 ( -6.146 -6.146 0.000) 8.692 23.928 ( 1.246 1.246 0.000) 1.762 24.768 ( -16.593 -16.593 0.000) 23.467 25.935 ( -1.748 -1.748 0.000) 2.472 26.373 ( -11.808 -11.808 0.000) 16.699 28.393 ( 10.821 10.821 0.000) 15.304 28.696 ( 6.032 6.032 0.000) 8.531 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 8.586 5.323 0.000) 10.102 3.023 ( 7.030 6.871 0.000) 9.830 3.204 ( -1.164 -3.209 0.000) 3.413 3.543 ( -10.409 -3.289 0.000) 10.916 4.043 ( 3.706 4.962 0.000) 6.193 4.171 ( -2.769 2.451 0.000) 3.698 4.274 ( 2.594 2.963 0.000) 3.938 4.316 ( -1.940 -0.591 0.000) 2.028 4.654 ( 7.601 2.355 0.000) 7.958 4.731 ( 0.621 -5.947 0.000) 5.979 5.326 ( 0.175 1.667 0.000) 1.676 5.395 ( -4.453 -4.028 0.000) 6.005 24.016 ( 6.958 -5.034 0.000) 8.588 24.455 ( -13.810 -14.229 0.000) 19.829 25.928 ( 1.302 -3.995 0.000) 4.201 26.150 ( -9.446 -9.149 0.000) 13.150 28.588 ( 7.947 11.945 0.000) 14.347 28.758 ( 0.252 9.392 0.000) 9.395 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( -6.258 3.055 0.000) 6.964 3.000 ( 6.258 3.055 0.000) 6.964 3.327 ( -10.090 -0.739 0.000) 10.117 3.327 ( 10.090 -0.739 0.000) 10.117 4.115 ( -3.062 3.428 0.000) 4.597 4.115 ( 3.062 3.428 0.000) 4.597 4.292 ( -0.361 2.251 0.000) 2.280 4.292 ( 0.361 2.251 0.000) 2.280 4.742 ( -0.996 -4.564 0.000) 4.671 4.742 ( 0.996 -4.564 0.000) 4.671 5.336 ( -1.312 -0.076 0.000) 1.314 5.336 ( 1.312 -0.076 0.000) 1.314 24.201 ( -10.814 -10.295 0.000) 14.931 24.201 ( 10.814 -10.295 0.000) 14.931 25.996 ( -5.422 -6.482 0.000) 8.451 25.996 ( 5.422 -6.482 0.000) 8.451 28.715 ( -4.305 11.428 0.000) 12.212 28.715 ( 4.305 11.428 0.000) 12.212 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.957 ( 5.534 5.534 0.000) 7.826 3.134 ( -2.339 -2.339 0.000) 3.307 3.170 ( 5.911 5.911 0.000) 8.359 3.439 ( -6.205 -6.205 0.000) 8.776 4.120 ( 2.727 2.727 0.000) 3.857 4.185 ( -0.619 -0.619 0.000) 0.876 4.323 ( 1.149 1.149 0.000) 1.624 4.347 ( 2.735 2.735 0.000) 3.868 4.631 ( -2.830 -2.830 0.000) 4.002 4.671 ( -0.789 -0.789 0.000) 1.116 5.349 ( -0.673 -0.673 0.000) 0.952 5.351 ( 0.601 0.601 0.000) 0.851 23.977 ( 0.968 0.968 0.000) 1.369 24.207 ( -9.899 -9.899 0.000) 14.000 25.872 ( -1.199 -1.199 0.000) 1.696 25.984 ( -6.650 -6.650 0.000) 9.405 28.788 ( 7.450 7.450 0.000) 10.536 28.886 ( 3.096 3.096 0.000) 4.378 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.060 ( -4.342 2.429 0.000) 4.975 3.060 ( 4.342 2.429 0.000) 4.975 3.305 ( -6.618 -1.078 0.000) 6.705 3.305 ( 6.618 -1.078 0.000) 6.705 4.163 ( -1.517 1.233 0.000) 1.955 4.163 ( 1.517 1.233 0.000) 1.955 4.354 ( -1.442 3.444 0.000) 3.733 4.354 ( 1.442 3.444 0.000) 3.733 4.633 ( -2.175 -5.226 0.000) 5.660 4.633 ( 2.175 -5.226 0.000) 5.660 5.351 ( -0.436 1.027 0.000) 1.116 5.351 ( 0.436 1.027 0.000) 1.116 24.047 ( -5.684 -4.829 0.000) 7.458 24.047 ( 5.684 -4.829 0.000) 7.458 25.886 ( -2.744 -3.869 0.000) 4.743 25.886 ( 2.744 -3.869 0.000) 4.743 28.891 ( -2.476 5.680 0.000) 6.197 28.891 ( 2.476 5.680 0.000) 6.197 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 5.364 ( 0.000 0.000 0.000) 0.000 5.364 ( 0.000 0.000 0.000) 0.000 23.998 ( 0.000 0.000 0.000) 0.000 23.998 ( 0.000 0.000 0.000) 0.000 25.845 ( 0.000 0.000 0.000) 0.000 25.845 ( 0.000 0.000 0.000) 0.000 28.949 ( 0.000 0.000 0.000) 0.000 28.949 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.000 0.000 26.688) 26.688 0.570 ( 0.000 0.000 26.688) 26.688 0.859 ( 0.000 0.000 40.687) 40.687 2.946 ( -0.000 0.000 -6.914) 6.914 2.946 ( -0.000 -0.000 -6.914) 6.914 4.055 ( 0.000 0.000 -12.972) 12.972 4.358 ( -0.000 0.000 1.158) 1.158 4.358 ( 0.000 0.000 1.158) 1.158 5.112 ( 0.000 0.000 0.156) 0.156 5.112 ( 0.000 0.000 0.156) 0.156 5.455 ( -0.000 0.000 -4.575) 4.575 6.138 ( -0.000 0.000 6.909) 6.909 23.998 ( 0.000 0.000 -0.789) 0.789 23.998 ( 0.000 0.000 -0.789) 0.789 26.128 ( -0.000 0.000 0.353) 0.353 26.739 ( 0.000 0.000 -0.985) 0.985 26.739 ( -0.000 -0.000 -0.985) 0.985 31.562 ( -0.000 0.000 0.295) 0.295 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 15.584 0.000 16.931) 23.012 0.818 ( 20.310 0.000 18.078) 27.190 1.344 ( 35.702 0.000 27.015) 44.771 2.966 ( 1.964 0.000 -6.442) 6.734 3.084 ( 11.297 0.000 -7.705) 13.674 4.012 ( -2.281 0.000 -11.158) 11.389 4.266 ( -5.633 0.000 2.071) 6.002 4.352 ( -0.642 0.000 0.838) 1.056 5.040 ( -4.639 0.000 -2.144) 5.110 5.080 ( -3.121 0.000 0.259) 3.132 5.518 ( 1.803 0.000 -0.912) 2.020 5.924 ( -8.658 0.000 15.099) 17.405 24.051 ( 5.056 0.000 -0.794) 5.118 25.436 ( 80.244 0.000 -69.316) 106.036 26.122 ( -0.479 0.000 0.396) 0.622 26.697 ( -3.997 0.000 -0.991) 4.118 26.767 ( 2.783 0.000 -1.236) 3.045 30.481 ( -69.780 0.000 48.492) 84.975 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 24.256 0.000 3.367) 24.489 1.292 ( 24.535 0.000 10.444) 26.665 2.135 ( 39.393 0.000 18.077) 43.343 3.022 ( 3.351 0.000 -5.132) 6.129 3.311 ( 8.244 0.000 -12.865) 15.280 4.022 ( 2.908 0.000 -0.335) 2.927 4.177 ( -1.240 0.000 -4.335) 4.509 4.332 ( -1.270 0.000 -0.053) 1.271 4.924 ( -7.115 0.000 -7.402) 10.268 4.985 ( -6.001 0.000 0.551) 6.027 5.489 ( -3.108 0.000 10.305) 10.763 5.873 ( 1.127 0.000 5.217) 5.337 24.203 ( 9.660 0.000 -0.810) 9.694 26.110 ( -0.473 0.000 0.524) 0.707 26.527 ( 27.268 0.000 -44.557) 52.238 26.575 ( -7.815 0.000 -1.005) 7.880 26.877 ( 10.017 0.000 -10.488) 14.503 29.264 ( -48.770 0.000 41.425) 63.988 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 25.267 0.000 -2.258) 25.368 1.798 ( 24.218 0.000 6.296) 25.023 2.916 ( 35.401 0.000 12.213) 37.448 3.096 ( 3.500 0.000 -3.285) 4.800 3.377 ( -0.754 0.000 -18.264) 18.279 3.998 ( -3.867 0.000 8.248) 9.110 4.301 ( -1.662 0.000 -1.279) 2.097 4.358 ( 15.929 0.000 -5.242) 16.769 4.744 ( -10.045 0.000 -9.313) 13.698 4.837 ( -8.276 0.000 0.962) 8.331 5.428 ( -2.711 0.000 12.693) 12.979 5.898 ( 0.596 0.000 1.585) 1.694 24.442 ( 13.416 0.000 -0.838) 13.442 26.108 ( 0.425 0.000 0.445) 0.615 26.378 ( -11.270 0.000 -1.018) 11.316 26.750 ( 2.139 0.000 -8.031) 8.311 27.149 ( 11.367 0.000 -23.569) 26.167 28.419 ( -34.198 0.000 22.256) 40.802 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 23.179 0.000 -4.791) 23.669 2.275 ( 21.879 0.000 3.661) 22.183 3.152 ( 1.474 0.000 -1.390) 2.026 3.278 ( -4.463 0.000 -19.193) 19.705 3.592 ( 24.277 0.000 8.268) 25.647 3.952 ( 1.612 0.000 8.464) 8.616 4.269 ( -1.172 0.000 -2.291) 2.574 4.506 ( -10.119 0.000 -11.154) 15.060 4.653 ( -9.317 0.000 1.273) 9.403 4.707 ( 13.220 0.000 2.896) 13.533 5.384 ( -0.937 0.000 9.808) 9.853 5.883 ( -2.330 0.000 0.488) 2.381 24.747 ( 16.035 0.000 -0.878) 16.059 26.116 ( -14.163 0.000 -1.019) 14.200 26.136 ( 2.482 0.000 0.061) 2.482 26.722 ( -4.722 0.000 -2.399) 5.296 27.302 ( 4.300 0.000 -14.516) 15.139 27.848 ( -21.278 0.000 8.342) 22.855 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 18.936 0.000 -6.455) 20.006 2.684 ( 17.590 0.000 1.849) 17.687 3.134 ( -3.714 0.000 -0.060) 3.715 3.135 ( -8.932 0.000 -14.093) 16.685 3.849 ( 5.090 0.000 -2.662) 5.744 4.108 ( 1.438 0.000 0.210) 1.453 4.265 ( 1.145 0.000 -2.127) 2.416 4.392 ( 7.282 0.000 4.045) 8.330 4.468 ( -8.289 0.000 0.945) 8.343 4.847 ( -1.603 0.000 9.443) 9.578 5.443 ( 7.406 0.000 2.714) 7.887 5.797 ( -6.104 0.000 -0.053) 6.104 25.093 ( 17.368 0.000 -0.925) 17.393 25.801 ( -16.282 0.000 -1.003) 16.313 26.218 ( 5.613 0.000 -0.438) 5.630 26.567 ( -9.569 0.000 -0.782) 9.601 27.360 ( 2.053 0.000 -8.172) 8.425 27.537 ( -9.594 0.000 0.232) 9.597 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( -13.584 0.000 -9.117) 16.360 2.906 ( 13.584 0.000 -9.117) 16.360 2.983 ( -11.097 0.000 0.728) 11.121 2.983 ( 11.097 0.000 0.728) 11.121 3.977 ( -7.857 0.000 -6.580) 10.248 3.977 ( 7.857 0.000 -6.580) 10.248 4.328 ( -5.031 0.000 -0.519) 5.057 4.328 ( 5.031 0.000 -0.519) 5.057 4.676 ( -13.374 0.000 12.168) 18.081 4.676 ( 13.374 0.000 12.168) 18.081 5.634 ( -9.442 0.000 -0.067) 9.442 5.634 ( 9.442 0.000 -0.067) 9.442 25.453 ( -17.413 0.000 -0.969) 17.440 25.453 ( 17.413 0.000 -0.969) 17.440 26.368 ( -8.933 0.000 -0.662) 8.958 26.368 ( 8.933 0.000 -0.662) 8.958 27.412 ( -3.580 0.000 -4.092) 5.437 27.412 ( 3.580 0.000 -4.092) 5.437 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 14.719 14.719 10.391) 23.266 0.995 ( 15.999 15.999 15.238) 27.279 1.659 ( 27.009 27.009 21.859) 44.009 3.069 ( 5.766 5.766 -6.989) 10.740 3.110 ( 5.707 5.707 -7.872) 11.274 3.993 ( -1.001 -1.001 -9.330) 9.437 4.222 ( -3.256 -3.256 0.496) 4.632 4.362 ( 0.139 0.139 1.491) 1.504 4.928 ( -6.420 -6.420 -4.406) 10.092 5.128 ( 0.794 0.794 -0.057) 1.124 5.513 ( -1.788 -1.788 4.503) 5.164 5.867 ( -2.615 -2.615 10.384) 11.023 23.965 ( -1.421 -1.421 -0.554) 2.084 26.115 ( -0.618 -0.618 0.454) 0.985 26.133 ( 44.981 44.981 -66.084) 91.726 26.590 ( -7.231 -7.231 -1.063) 10.282 26.864 ( 6.541 6.541 -2.357) 9.546 29.935 ( -42.275 -42.275 49.746) 77.775 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 21.790 10.945 2.468) 24.509 1.403 ( 22.284 10.284 10.276) 26.607 2.315 ( 34.439 16.506 15.500) 41.216 3.129 ( 2.910 9.489 -6.345) 11.780 3.310 ( 8.360 0.314 -12.816) 15.304 4.007 ( 2.193 -1.252 1.496) 2.935 4.164 ( -0.612 -1.162 -4.080) 4.286 4.351 ( -1.001 1.265 1.075) 1.938 4.790 ( -7.206 -7.728 -8.171) 13.357 5.094 ( -4.374 5.450 -0.343) 6.996 5.446 ( -3.553 -4.279 12.002) 13.228 5.858 ( 0.908 -1.117 2.769) 3.121 24.039 ( 7.663 -10.802 -0.613) 13.259 26.100 ( -0.713 -0.953 0.515) 1.297 26.415 ( -9.712 -11.486 -1.168) 15.087 26.774 ( 14.085 15.321 -25.809) 33.154 27.078 ( 15.889 17.239 -21.541) 31.838 29.065 ( -39.368 -17.534 35.596) 55.896 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 23.344 6.988 -1.900) 24.441 1.875 ( 23.029 7.111 6.666) 25.007 3.002 ( 29.755 7.795 7.692) 31.706 3.201 ( 4.735 9.596 -2.873) 11.079 3.389 ( 0.451 1.816 -16.002) 16.111 3.986 ( -3.503 -1.069 8.360) 9.127 4.277 ( 4.169 -2.247 -2.676) 5.440 4.371 ( 8.720 0.788 -0.635) 8.778 4.626 ( -8.700 -6.972 -9.766) 14.821 4.953 ( -8.734 6.873 0.627) 11.132 5.391 ( -1.922 -3.551 12.089) 12.746 5.871 ( -0.135 -2.553 0.414) 2.590 24.253 ( 12.728 -14.743 -0.763) 19.493 26.092 ( 0.149 -1.454 0.423) 1.522 26.188 ( -12.317 -14.716 -1.081) 19.221 26.888 ( 0.307 9.073 -5.133) 10.429 27.371 ( 10.315 17.928 -21.966) 30.172 28.356 ( -29.111 -5.317 18.139) 34.709 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 21.651 3.741 -4.207) 22.371 2.333 ( 21.127 5.247 4.110) 22.153 3.220 ( 0.449 3.781 -8.672) 9.471 3.293 ( -3.490 3.970 -11.395) 12.561 3.647 ( 20.819 5.486 6.890) 22.605 3.943 ( 1.684 -0.809 8.547) 8.749 4.281 ( -0.332 0.759 -2.542) 2.674 4.443 ( -8.340 -4.351 -8.624) 12.761 4.615 ( 5.452 -3.299 3.526) 7.283 4.790 ( -2.659 5.877 0.472) 6.468 5.363 ( -0.411 -1.982 8.942) 9.168 5.842 ( -2.809 -3.799 -0.254) 4.731 24.548 ( 15.723 -16.387 -0.863) 22.727 25.910 ( -14.588 -16.612 -1.055) 22.133 26.115 ( 2.280 -1.954 0.118) 3.005 26.809 ( -7.950 4.752 -0.879) 9.304 27.509 ( 3.864 16.889 -12.724) 21.496 27.888 ( -16.109 4.903 4.931) 17.546 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 17.708 1.160 -5.864) 18.690 2.727 ( 16.626 3.657 2.048) 17.146 3.138 ( -7.468 0.689 -13.128) 15.120 3.214 ( -4.858 6.983 -0.370) 8.515 3.850 ( 4.300 0.355 -2.261) 4.871 4.076 ( 0.941 -2.246 0.692) 2.532 4.259 ( -0.186 -0.773 -3.189) 3.286 4.429 ( 10.150 3.656 4.864) 11.834 4.499 ( -8.538 1.736 3.258) 9.302 4.846 ( -0.878 0.137 6.391) 6.452 5.417 ( 6.518 -2.383 2.900) 7.521 5.750 ( -6.159 -4.339 -0.456) 7.548 24.889 ( 17.169 -17.163 -0.931) 24.294 25.592 ( -16.290 -17.420 -1.024) 23.872 26.196 ( 5.719 -2.274 -0.237) 6.159 26.589 ( -12.155 -0.033 0.143) 12.156 27.559 ( 1.615 16.545 -7.215) 18.122 27.672 ( -6.077 12.882 -1.999) 14.383 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( -9.291 -1.242 -6.890) 11.633 2.880 ( 9.291 -1.242 -6.890) 11.633 3.066 ( -7.727 6.471 -0.842) 10.114 3.066 ( 7.727 6.471 -0.842) 10.114 3.965 ( -6.965 -0.803 -5.752) 9.068 3.965 ( 6.965 -0.803 -5.752) 9.068 4.336 ( -6.205 0.489 1.664) 6.443 4.336 ( 6.205 0.489 1.664) 6.443 4.701 ( -11.868 2.307 9.136) 15.154 4.701 ( 11.868 2.307 9.136) 15.154 5.592 ( -8.943 -3.914 -0.093) 9.762 5.592 ( 8.943 -3.914 -0.093) 9.762 25.245 ( -17.262 -17.507 -0.981) 24.606 25.245 ( 17.262 -17.507 -0.981) 24.606 26.356 ( -9.858 -1.969 -0.230) 10.056 26.356 ( 9.858 -1.969 -0.230) 10.056 27.594 ( -2.235 15.938 -4.610) 16.741 27.594 ( 2.235 15.938 -4.610) 16.741 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 17.070 17.070 0.527) 24.146 1.689 ( 16.903 16.903 9.125) 25.586 2.750 ( 23.823 23.823 9.724) 35.066 3.305 ( 3.907 3.907 -13.734) 14.804 3.384 ( 8.959 8.959 -7.445) 14.695 3.985 ( -0.646 -0.646 7.093) 7.151 4.144 ( 0.027 0.027 -2.753) 2.753 4.363 ( -0.176 -0.176 2.683) 2.694 4.637 ( -7.107 -7.107 -12.076) 15.711 5.174 ( 1.393 1.393 -0.597) 2.058 5.328 ( -5.916 -5.916 14.600) 16.827 5.835 ( -1.222 -1.222 -0.553) 1.814 23.906 ( -1.132 -1.132 -0.214) 1.614 26.075 ( -1.337 -1.337 0.478) 1.951 26.151 ( -13.848 -13.848 -1.100) 19.615 26.988 ( 5.797 5.797 -6.126) 10.235 27.470 ( 17.371 17.371 -25.390) 35.330 28.640 ( -21.524 -21.524 21.774) 37.426 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 18.802 12.022 -1.377) 22.359 2.072 ( 19.630 11.687 7.149) 23.938 3.161 ( 10.802 5.095 -8.898) 14.893 3.449 ( 13.982 14.175 0.945) 19.933 3.516 ( 3.366 11.413 -7.570) 14.102 3.958 ( -2.579 -1.542 8.358) 8.882 4.211 ( 5.384 -4.130 1.068) 6.869 4.372 ( 2.704 -0.921 4.133) 5.024 4.499 ( -6.045 -5.056 -13.957) 16.028 5.078 ( -8.948 4.711 4.835) 11.209 5.291 ( 1.038 -5.567 8.470) 10.188 5.801 ( -2.270 -4.073 -1.883) 5.029 23.982 ( 7.831 -9.567 -0.344) 12.368 25.850 ( -15.281 -17.429 -1.051) 23.203 26.053 ( -0.606 -2.202 0.372) 2.314 27.009 ( -4.323 1.102 -0.516) 4.491 27.735 ( 8.498 14.981 -13.951) 22.164 28.263 ( -13.563 -1.852 5.424) 14.724 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 17.780 7.115 -3.061) 19.394 2.472 ( 18.786 8.017 5.103) 21.053 3.222 ( -1.469 -1.457 -16.712) 16.839 3.499 ( -2.665 13.089 -1.977) 13.503 3.811 ( 10.363 9.434 2.672) 14.266 3.928 ( 4.363 0.114 9.029) 10.028 4.273 ( 0.767 -2.089 -3.359) 4.029 4.374 ( -1.687 -1.874 -3.466) 4.286 4.526 ( 5.860 -5.048 3.542) 8.507 4.902 ( -6.328 4.261 2.960) 8.183 5.311 ( 0.941 -2.605 5.828) 6.453 5.736 ( -4.098 -6.178 -1.975) 7.672 24.203 ( 13.113 -15.037 -0.603) 19.961 25.526 ( -16.209 -19.706 -0.975) 25.534 26.060 ( 1.493 -3.250 0.146) 3.580 26.815 ( -13.332 -4.733 1.747) 14.255 27.850 ( 3.759 14.508 -5.307) 15.899 28.092 ( -4.303 14.428 -5.847) 16.151 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( 14.679 3.009 -4.739) 15.715 2.816 ( 13.221 4.731 2.242) 14.220 3.155 ( -3.745 0.690 -11.481) 12.097 3.396 ( -7.398 9.661 0.572) 12.182 3.872 ( 2.814 1.795 -1.590) 3.697 4.050 ( -0.342 0.375 0.499) 0.712 4.245 ( 0.883 -0.356 -1.651) 1.905 4.498 ( -7.082 -1.907 7.716) 10.645 4.520 ( 12.515 4.429 3.435) 13.713 4.860 ( -0.815 1.012 1.151) 1.736 5.356 ( 4.273 -3.146 2.859) 6.027 5.630 ( -6.236 -6.966 -1.422) 9.457 24.503 ( 15.794 -18.293 -0.782) 24.180 25.186 ( -16.730 -20.548 -0.919) 26.513 26.125 ( 5.083 -4.381 -0.026) 6.710 26.523 ( -13.828 -6.193 1.059) 15.189 27.918 ( 3.055 17.245 -3.989) 17.962 28.030 ( -2.456 19.715 -7.133) 21.109 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( -8.047 0.359 -5.812) 9.933 2.870 ( 8.047 0.359 -5.812) 9.933 3.212 ( -9.272 6.885 -0.201) 11.551 3.212 ( 9.272 6.885 -0.201) 11.551 3.963 ( -5.512 1.039 -3.833) 6.794 3.963 ( 5.512 1.039 -3.833) 6.794 4.339 ( -7.034 -0.129 4.919) 8.585 4.339 ( 7.034 -0.129 4.919) 8.585 4.759 ( -9.110 2.840 3.746) 10.251 4.759 ( 9.110 2.840 3.746) 10.251 5.486 ( -7.409 -5.943 -0.129) 9.499 5.486 ( 7.409 -5.943 -0.129) 9.499 24.841 ( -16.763 -20.055 -0.869) 26.152 24.841 ( 16.763 -20.055 -0.869) 26.152 26.277 ( -9.758 -5.494 0.192) 11.200 26.277 ( 9.758 -5.494 0.192) 11.200 27.978 ( -2.735 19.598 -5.417) 20.516 27.978 ( 2.735 19.598 -5.417) 20.516 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 13.648 13.648 -1.406) 19.353 2.346 ( 14.687 14.687 6.796) 21.854 3.203 ( 0.106 0.106 -16.262) 16.263 3.751 ( 8.199 8.199 -8.531) 14.395 3.788 ( 17.187 17.187 5.568) 24.936 3.925 ( -1.905 -1.905 6.178) 6.740 4.135 ( -1.220 -1.220 7.219) 7.422 4.351 ( -0.236 -0.236 5.039) 5.050 4.418 ( -3.018 -3.018 -12.685) 13.384 5.077 ( -5.840 -5.840 13.338) 15.688 5.237 ( 1.550 1.550 -1.223) 2.510 5.708 ( -4.866 -4.866 -3.336) 7.647 23.888 ( 0.266 0.266 -0.285) 0.472 25.486 ( -17.782 -17.782 -0.940) 25.165 26.010 ( -1.773 -1.773 0.264) 2.521 26.908 ( -10.277 -10.277 2.562) 14.757 27.963 ( 8.368 8.368 -4.010) 12.495 28.307 ( 4.703 4.703 -8.176) 10.540 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 13.007 8.688 -2.241) 15.801 2.658 ( 15.060 9.959 5.631) 18.913 3.185 ( -1.711 -2.011 -14.286) 14.528 3.758 ( -7.126 9.530 -1.420) 11.984 3.891 ( 0.374 1.478 1.033) 1.842 4.050 ( 6.300 6.231 3.929) 9.693 4.236 ( 6.391 2.076 1.013) 6.796 4.352 ( 3.300 -0.579 -0.601) 3.404 4.428 ( 4.198 -3.888 2.415) 6.211 4.935 ( -6.261 -1.428 7.854) 10.145 5.278 ( 1.683 -0.186 0.415) 1.743 5.602 ( -5.471 -6.595 -3.288) 9.178 23.975 ( 7.705 -6.777 -0.512) 10.274 25.125 ( -17.184 -18.865 -0.845) 25.532 25.991 ( 0.119 -3.257 0.149) 3.262 26.640 ( -14.386 -11.194 2.363) 18.381 28.120 ( 7.164 12.224 -2.796) 14.442 28.390 ( 2.590 12.790 -10.000) 16.440 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 11.063 4.534 -3.727) 12.523 2.921 ( 7.850 5.548 1.451) 9.721 3.158 ( 1.363 -0.426 -7.532) 7.666 3.559 ( -11.114 4.883 1.813) 12.274 3.930 ( 3.213 4.232 -1.785) 5.605 4.093 ( -1.703 2.808 0.180) 3.289 4.253 ( 1.453 1.574 0.020) 2.142 4.433 ( -2.321 -3.435 7.769) 8.805 4.602 ( 11.873 3.252 1.836) 12.446 4.858 ( -1.659 -1.904 1.495) 2.935 5.309 ( 1.796 -1.037 1.026) 2.314 5.485 ( -5.796 -6.606 -2.088) 9.033 24.184 ( 12.217 -12.226 -0.714) 17.299 24.782 ( -16.144 -18.274 -0.807) 24.397 26.026 ( 3.538 -5.009 0.135) 6.134 26.357 ( -12.473 -9.309 1.191) 15.610 28.255 ( 5.822 15.187 -4.188) 16.795 28.405 ( -0.991 15.858 -8.207) 17.883 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( -7.190 2.121 -5.052) 9.039 2.896 ( 7.190 2.121 -5.052) 9.039 3.322 ( -11.503 3.455 1.428) 12.095 3.322 ( 11.503 3.455 1.428) 12.095 4.015 ( -4.673 3.699 -2.291) 6.385 4.015 ( 4.673 3.699 -2.291) 6.385 4.336 ( -5.520 0.019 5.786) 7.997 4.336 ( 5.520 0.019 5.786) 7.997 4.794 ( -6.030 -0.027 0.621) 6.062 4.794 ( 6.030 -0.027 0.621) 6.062 5.374 ( -4.607 -4.261 -0.247) 6.281 5.374 ( 4.607 -4.261 -0.247) 6.281 24.464 ( -14.701 -16.041 -0.793) 21.772 24.464 ( 14.701 -16.041 -0.793) 21.772 26.144 ( -8.084 -7.041 0.413) 10.728 26.144 ( 8.084 -7.041 0.413) 10.728 28.355 ( -3.771 16.461 -6.101) 17.956 28.355 ( 3.771 16.461 -6.101) 17.956 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.633 ( 8.727 8.727 -2.369) 12.567 2.875 ( 10.817 10.817 5.474) 16.248 3.142 ( -2.117 -2.117 -11.085) 11.482 3.758 ( -6.258 -6.258 3.028) 9.353 4.008 ( 3.929 3.929 -9.179) 10.730 4.063 ( 1.339 1.339 6.952) 7.206 4.342 ( -0.690 -0.690 -2.733) 2.902 4.367 ( 1.262 1.262 7.362) 7.575 4.441 ( 10.300 10.300 1.037) 14.603 4.861 ( -4.713 -4.713 7.986) 10.402 5.295 ( 1.200 1.200 -1.659) 2.373 5.474 ( -5.637 -5.637 -3.046) 8.534 23.920 ( 1.149 1.149 -0.653) 1.752 24.759 ( -16.579 -16.579 -0.772) 23.459 25.937 ( -1.706 -1.706 0.190) 2.421 26.392 ( -12.209 -12.209 1.749) 17.354 28.352 ( 10.130 10.130 -3.677) 14.791 28.590 ( 6.638 6.638 -9.480) 13.341 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( 7.945 5.464 -3.313) 10.196 3.036 ( -0.009 4.855 -2.100) 5.290 3.149 ( 7.265 0.377 -1.039) 7.348 3.578 ( -10.357 -2.508 3.565) 11.237 4.035 ( 1.728 4.853 -3.549) 6.256 4.118 ( 0.760 -0.414 -0.667) 1.093 4.318 ( -0.004 3.892 1.577) 4.200 4.394 ( -0.129 0.368 6.990) 7.001 4.643 ( 7.877 0.323 -0.025) 7.884 4.785 ( -2.067 -4.209 3.936) 6.122 5.313 ( 0.507 0.998 -1.209) 1.648 5.376 ( -3.718 -3.686 -1.719) 5.511 24.007 ( 6.909 -5.095 -0.796) 8.621 24.446 ( -13.833 -14.242 -0.785) 19.870 25.931 ( 1.403 -3.888 0.318) 4.146 26.162 ( -9.765 -9.236 1.053) 13.482 28.531 ( 7.129 11.419 -5.082) 14.389 28.667 ( 1.038 9.543 -8.155) 12.596 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( -6.057 3.233 -4.525) 8.223 2.953 ( 6.057 3.233 -4.525) 8.223 3.357 ( -10.868 0.281 3.281) 11.356 3.357 ( 10.868 0.281 3.281) 11.356 4.088 ( -2.847 2.554 -2.549) 4.596 4.088 ( 2.847 2.554 -2.549) 4.596 4.354 ( -2.832 2.061 5.315) 6.366 4.354 ( 2.832 2.061 5.315) 6.366 4.750 ( -2.680 -3.864 0.658) 4.748 4.750 ( 2.680 -3.864 0.658) 4.748 5.326 ( -1.226 -0.487 -0.858) 1.574 5.326 ( 1.226 -0.487 -0.858) 1.574 24.192 ( -10.826 -10.333 -0.826) 14.988 24.192 ( 10.826 -10.333 -0.826) 14.988 26.002 ( -5.616 -6.397 0.582) 8.532 26.002 ( 5.616 -6.397 0.582) 8.532 28.641 ( -3.461 11.185 -6.632) 13.456 28.641 ( 3.461 11.185 -6.632) 13.456 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 5.408 5.408 -3.341) 8.345 3.069 ( -1.179 -1.179 -5.636) 5.877 3.219 ( 5.740 5.740 4.543) 9.302 3.483 ( -6.119 -6.119 4.326) 9.674 4.091 ( 0.733 0.733 -6.584) 6.665 4.114 ( 0.484 0.484 -0.822) 1.070 4.374 ( 2.057 2.057 4.172) 5.086 4.438 ( 1.652 1.652 6.200) 6.626 4.620 ( -0.733 -0.733 0.194) 1.054 4.720 ( -2.499 -2.499 3.475) 4.956 5.332 ( 0.595 0.595 -1.800) 1.987 5.334 ( -0.635 -0.635 -1.314) 1.592 23.967 ( 0.936 0.936 -0.891) 1.596 24.198 ( -9.939 -9.939 -0.841) 14.081 25.877 ( -1.089 -1.089 0.521) 1.625 25.994 ( -6.740 -6.740 0.887) 9.573 28.720 ( 6.924 6.924 -6.065) 11.518 28.800 ( 3.419 3.419 -7.707) 9.098 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( -3.745 2.697 -3.910) 6.048 3.017 ( 3.745 2.697 -3.910) 6.048 3.348 ( -6.610 -0.749 4.156) 7.844 3.348 ( 6.610 -0.749 4.156) 7.844 4.108 ( -0.957 -0.148 -4.332) 4.439 4.108 ( 0.957 -0.148 -4.332) 4.439 4.419 ( -2.287 3.822 5.231) 6.870 4.419 ( 2.287 3.822 5.231) 6.870 4.659 ( -3.339 -4.416 2.245) 5.974 4.659 ( 3.339 -4.416 2.245) 5.974 5.334 ( -0.250 0.780 -1.554) 1.757 5.334 ( 0.250 0.780 -1.554) 1.757 24.037 ( -5.703 -4.865 -0.902) 7.550 24.037 ( 5.703 -4.865 -0.902) 7.550 25.894 ( -2.843 -3.814 0.715) 4.811 25.894 ( 2.843 -3.814 0.715) 4.811 28.813 ( -2.023 5.549 -6.981) 9.144 28.813 ( 2.023 5.549 -6.981) 9.144 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( 0.000 0.000 -3.481) 3.481 3.048 ( 0.000 0.000 -3.481) 3.481 3.338 ( 0.000 0.000 4.180) 4.180 3.338 ( 0.000 0.000 4.180) 4.180 4.103 ( 0.000 0.000 -5.323) 5.323 4.103 ( 0.000 0.000 -5.323) 5.323 4.474 ( 0.000 0.000 5.486) 5.486 4.474 ( 0.000 0.000 5.486) 5.486 4.599 ( 0.000 0.000 2.910) 2.910 4.599 ( 0.000 0.000 2.910) 2.910 5.344 ( 0.000 0.000 -1.803) 1.803 5.344 ( 0.000 0.000 -1.803) 1.803 23.987 ( 0.000 0.000 -0.938) 0.938 23.987 ( 0.000 0.000 -0.938) 0.938 25.854 ( 0.000 0.000 0.768) 0.768 25.854 ( 0.000 0.000 0.768) 0.768 28.870 ( 0.000 0.000 -7.104) 7.104 28.870 ( 0.000 0.000 -7.104) 7.104 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.000 0.000 22.988) 22.988 1.094 ( -0.000 -0.000 22.988) 22.988 1.684 ( -0.000 -0.000 38.374) 38.374 2.749 ( 0.000 0.000 -11.260) 11.260 2.749 ( 0.000 0.000 -11.260) 11.260 3.676 ( -0.000 -0.000 -22.869) 22.869 4.386 ( 0.000 0.000 1.295) 1.295 4.386 ( 0.000 0.000 1.295) 1.295 5.116 ( 0.000 0.000 0.193) 0.193 5.116 ( 0.000 0.000 0.193) 0.193 5.364 ( 0.000 0.000 -3.761) 3.761 6.284 ( 0.000 0.000 6.256) 6.256 23.978 ( -0.000 -0.000 -0.985) 0.985 23.978 ( -0.000 0.000 -0.985) 0.985 26.136 ( 0.000 0.000 0.440) 0.440 26.714 ( 0.000 0.000 -1.230) 1.230 26.714 ( 0.000 0.000 -1.230) 1.230 31.569 ( 0.000 0.000 0.368) 0.368 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 5.435 0.000 24.986) 25.570 1.230 ( 12.453 0.000 19.753) 23.351 1.932 ( 22.887 0.000 27.238) 35.577 2.783 ( 3.212 0.000 -10.512) 10.992 2.853 ( 7.953 0.000 -12.754) 15.030 3.697 ( 3.425 0.000 -18.702) 19.014 4.314 ( -5.723 0.000 2.177) 6.123 4.372 ( -1.362 0.000 0.944) 1.657 5.023 ( -7.757 0.000 -0.083) 7.757 5.086 ( -2.879 0.000 0.318) 2.896 5.452 ( 6.503 0.000 -3.624) 7.444 6.177 ( -7.892 0.000 8.872) 11.875 24.031 ( 5.044 0.000 -0.991) 5.140 24.649 ( 53.780 0.000 -18.287) 56.804 26.132 ( -0.366 0.000 0.516) 0.633 26.672 ( -4.011 0.000 -1.237) 4.197 26.739 ( 2.345 0.000 -1.319) 2.691 30.998 ( -49.059 0.000 11.034) 50.285 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 12.967 0.000 17.583) 21.847 1.561 ( 18.652 0.000 13.960) 23.297 2.512 ( 29.817 0.000 12.304) 32.256 2.876 ( 5.576 0.000 -8.438) 10.114 2.987 ( 5.209 0.000 -12.881) 13.894 3.874 ( 13.529 0.000 -11.589) 17.814 4.198 ( -4.498 0.000 3.685) 5.815 4.331 ( -2.550 0.000 -0.035) 2.551 4.827 ( -10.793 0.000 -2.773) 11.144 4.999 ( -5.579 0.000 0.652) 5.617 5.572 ( 4.397 0.000 -0.008) 4.397 6.038 ( -5.100 0.000 8.282) 9.726 24.183 ( 9.633 0.000 -1.011) 9.686 25.736 ( 45.750 0.000 -26.649) 52.945 26.124 ( -0.359 0.000 0.661) 0.753 26.550 ( -7.834 0.000 -1.254) 7.934 26.801 ( 3.448 0.000 -1.963) 3.968 29.852 ( -57.077 0.000 17.162) 59.601 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 18.657 0.000 7.248) 20.015 1.966 ( 20.188 0.000 8.982) 22.096 2.865 ( 2.478 0.000 -21.152) 21.297 3.001 ( 6.206 0.000 -5.493) 8.287 3.305 ( 26.865 0.000 14.447) 30.503 4.044 ( -0.586 0.000 -5.013) 5.047 4.271 ( -3.093 0.000 -1.385) 3.389 4.287 ( 13.999 0.000 1.044) 14.038 4.608 ( -8.429 0.000 -4.878) 9.738 4.859 ( -7.852 0.000 1.054) 7.922 5.618 ( -0.035 0.000 5.344) 5.344 5.960 ( -2.911 0.000 4.079) 5.011 24.421 ( 13.374 0.000 -1.046) 13.415 26.116 ( 0.186 0.000 0.132) 0.228 26.353 ( -11.280 0.000 -1.270) 11.352 26.449 ( 22.884 0.000 -16.346) 28.122 26.877 ( 4.257 0.000 -5.526) 6.976 28.772 ( -46.507 0.000 11.634) 47.940 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 19.416 0.000 0.067) 19.416 2.373 ( 19.000 0.000 5.190) 19.696 2.857 ( -1.516 0.000 -20.369) 20.425 3.111 ( 3.859 0.000 -2.399) 4.544 3.731 ( 8.379 0.000 3.326) 9.015 4.122 ( 9.855 0.000 8.648) 13.111 4.216 ( -1.838 0.000 -2.501) 3.104 4.304 ( -4.783 0.000 -6.946) 8.434 4.681 ( -9.296 0.000 1.241) 9.379 4.752 ( 16.608 0.000 0.528) 16.617 5.576 ( -3.588 0.000 7.975) 8.745 5.896 ( -3.820 0.000 0.650) 3.875 24.725 ( 15.981 0.000 -1.096) 16.018 26.090 ( -14.155 0.000 -1.272) 14.212 26.135 ( 1.873 0.000 -0.218) 1.886 26.672 ( 0.090 0.000 -1.743) 1.745 27.013 ( 8.513 0.000 -12.557) 15.171 27.975 ( -30.401 0.000 4.042) 30.668 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 15.734 0.000 -4.847) 16.464 2.733 ( 15.674 0.000 2.504) 15.873 2.812 ( -3.261 0.000 -15.402) 15.744 3.131 ( -2.426 0.000 -0.223) 2.436 3.776 ( 0.706 0.000 -4.446) 4.502 4.013 ( -10.423 0.000 -5.592) 11.829 4.216 ( 2.309 0.000 -2.298) 3.258 4.487 ( -9.293 0.000 0.768) 9.325 4.601 ( 20.168 0.000 12.382) 23.666 5.023 ( 6.576 0.000 5.921) 8.849 5.514 ( -0.244 0.000 4.186) 4.193 5.788 ( -6.851 0.000 -0.990) 6.923 25.070 ( 17.311 0.000 -1.154) 17.349 25.776 ( -16.251 0.000 -1.252) 16.299 26.204 ( 5.143 0.000 -0.784) 5.202 26.555 ( -9.445 0.000 -0.086) 9.445 27.171 ( 6.712 0.000 -9.153) 11.350 27.521 ( -14.707 0.000 -1.405) 14.774 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( -8.780 0.000 -9.744) 13.117 2.695 ( 8.780 0.000 -9.744) 13.117 3.001 ( -10.041 0.000 0.926) 10.084 3.001 ( 10.041 0.000 0.926) 10.084 3.838 ( -5.898 0.000 -6.171) 8.536 3.838 ( 5.898 0.000 -6.171) 8.536 4.315 ( -7.006 0.000 -0.664) 7.037 4.315 ( 7.006 0.000 -0.664) 7.037 4.947 ( -12.208 0.000 12.539) 17.500 4.947 ( 12.208 0.000 12.539) 17.500 5.621 ( -8.629 0.000 -1.300) 8.727 5.621 ( 8.629 0.000 -1.300) 8.727 25.428 ( -17.363 0.000 -1.210) 17.405 25.428 ( 17.363 0.000 -1.210) 17.405 26.352 ( -9.119 0.000 -0.815) 9.156 26.352 ( 9.119 0.000 -0.815) 9.156 27.309 ( -7.407 0.000 -5.127) 9.008 27.309 ( 7.407 0.000 -5.127) 9.008 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 6.231 6.231 22.538) 24.199 1.364 ( 11.716 11.716 18.477) 24.818 2.134 ( 18.729 18.729 20.491) 33.487 2.872 ( 5.715 5.715 -11.194) 13.807 2.879 ( 4.054 4.054 -11.922) 13.229 3.731 ( 4.269 4.269 -15.356) 16.500 4.245 ( -4.485 -4.485 1.353) 6.486 4.397 ( 0.530 0.530 1.645) 1.807 4.890 ( -8.984 -8.984 -0.245) 12.707 5.127 ( 0.543 0.543 -0.073) 0.771 5.496 ( 3.461 3.461 -2.940) 5.710 6.099 ( -6.187 -6.187 9.365) 12.816 23.951 ( -1.179 -1.179 -0.693) 1.805 25.241 ( 44.365 44.365 -24.691) 67.426 26.127 ( -0.531 -0.531 0.568) 0.942 26.563 ( -7.302 -7.302 -1.328) 10.412 26.831 ( 5.453 5.453 -1.369) 7.832 30.547 ( -39.550 -39.550 15.271) 57.979 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 13.236 7.322 14.925) 21.249 1.672 ( 17.387 10.008 14.212) 24.586 2.602 ( 22.148 7.817 3.571) 23.757 2.969 ( 8.009 8.012 -4.962) 12.368 3.024 ( 7.070 4.583 -10.294) 13.303 3.905 ( 12.248 3.264 -9.878) 16.070 4.159 ( -3.344 -2.681 2.143) 4.792 4.379 ( -2.170 3.165 1.549) 4.139 4.694 ( -9.638 -9.412 -2.094) 13.633 5.088 ( -4.293 5.225 -0.217) 6.766 5.561 ( 2.287 -1.186 0.592) 2.643 5.980 ( -4.698 -5.048 7.327) 10.062 24.023 ( 7.476 -10.135 -0.731) 12.615 26.109 ( 4.869 4.229 -3.787) 7.479 26.132 ( 31.816 25.471 -20.269) 45.518 26.389 ( -9.526 -11.646 -1.476) 15.118 26.941 ( 5.218 9.617 -2.337) 11.189 29.589 ( -49.228 -23.864 15.937) 56.981 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 17.818 6.540 6.373) 20.022 2.053 ( 19.127 7.958 9.571) 22.820 2.837 ( 3.073 -1.382 -19.714) 20.000 3.114 ( 5.155 9.201 -7.805) 13.121 3.387 ( 25.238 7.936 13.767) 29.824 4.046 ( -0.767 0.230 -3.878) 3.960 4.230 ( 7.537 -1.483 -0.714) 7.715 4.332 ( -0.835 1.200 -0.400) 1.516 4.528 ( -3.293 -5.111 -2.091) 6.429 4.957 ( -8.156 7.179 0.065) 10.865 5.579 ( -0.594 -3.706 5.289) 6.485 5.906 ( -2.921 -5.052 3.045) 6.582 24.234 ( 12.574 -14.317 -0.908) 19.076 26.102 ( -0.137 -1.444 0.424) 1.511 26.161 ( -12.248 -14.709 -1.341) 19.187 26.699 ( 16.396 18.905 -11.824) 27.677 27.056 ( 6.857 14.464 -8.125) 17.951 28.642 ( -40.972 -11.719 9.494) 43.660 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 18.190 4.446 0.130) 18.726 2.439 ( 17.949 6.018 5.440) 19.697 2.856 ( -0.203 0.183 -18.953) 18.955 3.205 ( 3.137 8.481 -3.225) 9.600 3.763 ( 6.375 3.171 2.715) 7.620 4.114 ( 6.447 -0.701 7.903) 10.223 4.204 ( -4.460 -1.808 -4.265) 6.431 4.298 ( 3.316 0.802 -3.361) 4.789 4.701 ( 6.975 -0.752 3.235) 7.725 4.788 ( -1.847 5.203 -0.660) 5.561 5.539 ( -3.045 -3.511 7.169) 8.543 5.840 ( -3.868 -5.282 0.098) 6.548 24.527 ( 15.618 -16.177 -1.044) 22.510 25.884 ( -14.558 -16.600 -1.306) 22.118 26.117 ( 1.795 -1.805 0.008) 2.546 26.799 ( -4.622 8.083 0.325) 9.317 27.233 ( 8.693 18.660 -12.999) 24.346 27.958 ( -24.667 -0.828 2.032) 24.765 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 14.595 2.107 -4.486) 15.413 2.747 ( 7.701 1.047 -4.144) 8.808 2.864 ( 4.722 5.109 -7.621) 10.319 3.212 ( -3.074 7.414 -0.152) 8.028 3.790 ( 0.446 1.455 -3.699) 3.999 3.994 ( -8.801 -1.329 -4.990) 10.204 4.229 ( 3.307 1.066 -1.385) 3.740 4.538 ( -9.892 4.360 1.243) 10.882 4.612 ( 18.273 0.961 10.577) 21.135 4.986 ( 6.214 -3.478 5.410) 8.943 5.488 ( -0.131 -2.427 3.801) 4.512 5.735 ( -6.509 -5.044 -1.171) 8.318 24.866 ( 17.094 -17.058 -1.141) 24.176 25.566 ( -16.244 -17.371 -1.271) 23.817 26.188 ( 5.442 -1.893 -0.426) 5.777 26.598 ( -12.727 1.410 0.799) 12.829 27.377 ( 5.460 17.581 -9.301) 20.626 27.619 ( -9.915 9.424 -2.728) 13.949 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( -7.851 0.300 -9.027) 11.967 2.696 ( 7.851 0.300 -9.027) 11.967 3.074 ( -9.953 6.506 1.064) 11.938 3.074 ( 9.953 6.506 1.064) 11.938 3.844 ( -5.155 0.814 -5.377) 7.493 3.844 ( 5.155 0.814 -5.377) 7.493 4.347 ( -7.954 2.810 -0.193) 8.438 4.347 ( 7.954 2.810 -0.193) 8.438 4.927 ( -10.797 -1.926 10.996) 15.531 4.927 ( 10.797 -1.926 10.996) 15.531 5.581 ( -7.688 -3.772 -1.096) 8.633 5.581 ( 7.688 -3.772 -1.096) 8.633 25.221 ( -17.202 -17.439 -1.214) 24.525 25.221 ( 17.202 -17.439 -1.214) 24.525 26.350 ( -10.348 -1.276 -0.274) 10.430 26.350 ( 10.348 -1.276 -0.274) 10.430 27.478 ( -5.027 14.940 -5.789) 16.792 27.478 ( 5.027 14.940 -5.789) 16.792 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 12.965 12.965 9.471) 20.637 1.936 ( 14.984 14.984 13.470) 25.110 2.753 ( 5.228 5.228 -15.051) 16.769 3.181 ( 8.712 8.712 -11.283) 16.707 3.210 ( 16.875 16.875 9.588) 25.719 4.016 ( 6.763 6.763 -7.548) 12.184 4.114 ( -0.753 -0.753 3.420) 3.582 4.424 ( 0.716 0.716 2.803) 2.980 4.492 ( -9.439 -9.439 -2.560) 13.591 5.159 ( 0.991 0.991 -0.781) 1.604 5.519 ( -2.722 -2.722 3.465) 5.179 5.865 ( -5.371 -5.371 3.837) 8.510 23.901 ( -1.022 -1.022 -0.270) 1.470 26.087 ( -1.520 -1.520 0.598) 2.232 26.123 ( -13.699 -13.699 -1.372) 19.422 26.736 ( 23.971 23.971 -15.557) 37.299 27.150 ( 11.175 11.175 -6.601) 17.128 28.979 ( -32.601 -32.601 11.126) 47.429 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 15.494 10.955 4.180) 19.430 2.266 ( 16.649 12.185 10.701) 23.242 2.824 ( 2.437 0.143 -19.168) 19.323 3.333 ( 5.902 11.223 -9.745) 15.993 3.619 ( 20.263 14.039 10.927) 26.964 4.053 ( -0.563 0.302 -0.343) 0.726 4.226 ( 6.928 1.233 -0.430) 7.050 4.289 ( -8.655 -4.730 -3.069) 10.329 4.468 ( 4.465 -1.049 3.392) 5.705 5.104 ( -6.447 6.601 -0.325) 9.233 5.469 ( -1.735 -6.864 5.972) 9.263 5.771 ( -3.861 -7.383 -0.117) 8.333 23.973 ( 7.528 -9.216 -0.413) 11.907 25.824 ( -15.185 -17.326 -1.304) 23.076 26.063 ( -0.838 -2.291 0.446) 2.480 27.000 ( 1.848 7.416 -0.064) 7.643 27.426 ( 14.154 20.087 -14.420) 28.491 28.356 ( -25.576 -13.918 3.383) 29.313 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 14.995 7.468 -0.189) 16.753 2.597 ( 14.640 8.877 5.566) 18.003 2.870 ( 2.491 1.139 -15.276) 15.520 3.423 ( 2.544 11.811 -5.083) 13.107 3.861 ( 0.709 5.798 1.537) 6.040 4.089 ( -1.530 -1.353 3.143) 3.748 4.177 ( 2.133 0.072 -0.992) 2.354 4.335 ( 9.291 2.350 0.363) 9.591 4.649 ( 9.738 -3.937 5.447) 11.832 4.927 ( -9.108 7.196 0.029) 11.607 5.441 ( -1.350 -5.778 5.346) 7.987 5.692 ( -4.123 -8.571 -1.703) 9.662 24.188 ( 12.831 -14.755 -0.727) 19.567 25.501 ( -16.129 -19.552 -1.212) 25.375 26.063 ( 1.188 -3.222 0.144) 3.437 26.867 ( -13.180 -2.765 3.171) 13.835 27.662 ( 8.487 20.773 -11.783) 25.345 27.992 ( -9.960 4.963 -3.140) 11.563 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 11.777 3.833 -4.053) 13.032 2.776 ( 1.189 1.947 -8.545) 8.845 2.998 ( 11.093 7.121 0.100) 13.183 3.407 ( -4.832 10.590 0.180) 11.642 3.834 ( -0.220 2.525 -1.935) 3.189 3.986 ( -5.789 1.240 -4.317) 7.327 4.253 ( 5.295 1.225 0.484) 5.456 4.627 ( -3.605 3.166 4.824) 6.803 4.635 ( 8.448 0.921 6.188) 10.512 4.902 ( 4.015 -3.622 2.667) 6.029 5.421 ( 0.202 -3.870 2.891) 4.835 5.594 ( -5.445 -8.075 -1.733) 9.892 24.484 ( 15.635 -18.114 -0.955) 23.947 25.163 ( -16.670 -20.383 -1.141) 26.356 26.124 ( 5.033 -4.154 -0.081) 6.526 26.552 ( -15.379 -5.767 1.605) 16.503 27.785 ( 3.935 20.064 -8.646) 22.199 27.881 ( -2.561 15.042 -5.540) 16.233 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( -6.406 1.511 -7.870) 10.259 2.714 ( 6.406 1.511 -7.870) 10.259 3.237 ( -10.769 8.486 2.298) 13.902 3.237 ( 10.769 8.486 2.298) 13.902 3.879 ( -4.161 2.687 -4.010) 6.373 3.879 ( 4.161 2.687 -4.010) 6.373 4.412 ( -9.764 3.003 1.829) 10.378 4.412 ( 9.764 3.003 1.829) 10.378 4.874 ( -7.294 -2.945 6.514) 10.213 4.874 ( 7.294 -2.945 6.514) 10.213 5.479 ( -5.124 -5.683 -0.538) 7.671 5.479 ( 5.124 -5.683 -0.538) 7.671 24.819 ( -16.687 -19.904 -1.073) 25.995 24.819 ( 16.687 -19.904 -1.073) 25.995 26.282 ( -10.468 -5.150 0.240) 11.669 26.282 ( 10.468 -5.150 0.240) 11.669 27.841 ( -1.903 18.678 -6.795) 19.967 27.841 ( 1.903 18.678 -6.795) 19.967 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 12.103 12.103 1.411) 17.174 2.536 ( 13.671 13.671 10.764) 22.129 2.841 ( 1.429 1.429 -17.366) 17.483 3.539 ( 8.096 8.096 -11.159) 15.988 3.916 ( 11.906 11.906 5.209) 17.625 4.060 ( 1.378 1.378 6.784) 7.058 4.180 ( -3.324 -3.324 -6.207) 7.786 4.293 ( 3.088 3.088 3.796) 5.786 4.456 ( 0.911 0.911 4.548) 4.727 5.205 ( 1.165 1.165 -1.680) 2.353 5.312 ( -6.477 -6.477 8.453) 12.465 5.626 ( -6.307 -6.307 -3.762) 9.680 23.880 ( 0.087 0.087 -0.357) 0.378 25.462 ( -17.640 -17.640 -1.170) 24.974 26.017 ( -1.922 -1.922 0.327) 2.738 26.980 ( -8.857 -8.857 4.232) 13.221 27.797 ( 14.891 14.891 -11.788) 24.134 28.158 ( -4.195 -4.195 -4.486) 7.438 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 11.043 8.184 -1.409) 13.817 2.789 ( 7.957 9.352 2.091) 12.456 2.901 ( 6.829 2.075 -7.405) 10.284 3.654 ( 2.785 9.880 -7.926) 12.969 3.927 ( -5.044 -0.912 3.709) 6.327 4.128 ( -0.055 5.945 -4.529) 7.474 4.198 ( 1.588 1.432 4.663) 5.130 4.395 ( 11.139 3.897 3.510) 12.312 4.552 ( 6.639 -4.845 6.269) 10.337 5.054 ( -10.626 4.242 2.860) 11.794 5.312 ( 1.913 -6.267 2.847) 7.144 5.516 ( -4.570 -7.772 -4.380) 10.023 23.962 ( 7.402 -6.856 -0.635) 10.109 25.104 ( -17.102 -18.727 -1.051) 25.383 25.994 ( 0.006 -3.234 0.177) 3.238 26.704 ( -15.930 -11.717 3.398) 20.065 28.028 ( 7.948 14.195 -7.029) 17.722 28.156 ( 2.333 10.065 -9.465) 14.012 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 8.722 4.821 -4.140) 10.791 2.829 ( -1.330 3.097 -8.946) 9.560 3.134 ( 12.720 5.848 4.883) 14.827 3.605 ( -7.929 7.635 1.653) 11.131 3.879 ( 1.609 1.918 -1.834) 3.104 4.055 ( -5.234 4.667 -3.388) 7.789 4.281 ( 6.789 1.812 1.761) 7.244 4.604 ( -0.571 -3.868 7.459) 8.422 4.661 ( 8.657 0.688 3.766) 9.466 4.877 ( -4.621 0.528 0.014) 4.651 5.339 ( 0.951 -3.796 1.614) 4.233 5.432 ( -3.680 -6.876 -2.574) 8.213 24.166 ( 12.047 -12.260 -0.884) 17.211 24.762 ( -16.126 -18.187 -1.004) 24.327 26.029 ( 3.650 -4.796 0.150) 6.029 26.388 ( -13.842 -9.452 1.576) 16.835 28.147 ( 4.010 14.762 -5.900) 16.396 28.201 ( 1.362 15.084 -9.722) 17.997 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( -5.332 2.994 -6.855) 9.186 2.760 ( 5.332 2.994 -6.855) 9.186 3.389 ( -11.927 5.748 4.638) 14.029 3.389 ( 11.927 5.748 4.638) 14.029 3.951 ( -4.607 3.953 -3.632) 7.074 3.951 ( 4.607 3.953 -3.632) 7.074 4.456 ( -9.469 1.234 4.898) 10.732 4.456 ( 9.469 1.234 4.898) 10.732 4.814 ( -4.426 -2.746 1.269) 5.361 4.814 ( 4.426 -2.746 1.269) 5.361 5.369 ( -2.263 -4.514 -0.160) 5.052 5.369 ( 2.263 -4.514 -0.160) 5.052 24.444 ( -14.662 -16.023 -0.984) 21.741 24.444 ( 14.662 -16.023 -0.984) 21.741 26.154 ( -8.712 -6.820 0.506) 11.075 26.154 ( 8.712 -6.820 0.506) 11.075 28.201 ( -1.340 15.716 -7.643) 17.527 28.201 ( 1.340 15.716 -7.643) 17.527 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 7.680 7.680 -2.950) 11.255 2.897 ( 1.125 1.125 -11.108) 11.222 3.028 ( 10.004 10.004 8.700) 16.608 3.812 ( 4.955 4.955 -9.527) 11.827 3.857 ( -4.884 -4.884 6.068) 9.194 4.196 ( -2.638 -2.638 4.632) 5.948 4.250 ( 4.927 4.927 -4.048) 8.058 4.505 ( 1.436 1.436 5.652) 6.006 4.511 ( 6.993 6.993 3.761) 10.581 5.028 ( -7.065 -7.065 7.372) 12.417 5.250 ( 0.991 0.991 -2.401) 2.780 5.394 ( -4.183 -4.183 -4.294) 7.310 23.904 ( 0.933 0.933 -0.815) 1.551 24.740 ( -16.547 -16.547 -0.961) 23.420 25.942 ( -1.613 -1.613 0.235) 2.293 26.437 ( -13.217 -13.217 2.309) 18.834 28.258 ( 8.827 8.827 -4.921) 13.418 28.352 ( 7.858 7.858 -11.713) 16.146 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( 6.559 5.526 -4.291) 9.590 2.894 ( -1.422 2.840 -8.068) 8.670 3.242 ( 10.547 4.878 7.125) 13.631 3.687 ( -10.019 -0.033 6.081) 11.720 3.917 ( 4.498 1.599 -5.886) 7.578 4.109 ( -4.765 -0.296 -1.842) 5.118 4.355 ( 5.696 5.555 1.989) 8.202 4.544 ( 0.337 -0.866 6.720) 6.784 4.659 ( 6.414 -0.834 1.214) 6.581 4.864 ( -7.022 -2.290 3.159) 8.033 5.283 ( 1.423 -1.184 -1.362) 2.298 5.333 ( -1.934 -2.838 -2.134) 4.044 23.987 ( 6.799 -5.235 -0.993) 8.638 24.426 ( -13.885 -14.273 -0.978) 19.937 25.939 ( 1.627 -3.644 0.390) 4.010 26.188 ( -10.511 -9.457 1.328) 14.202 28.403 ( 5.287 10.251 -6.366) 13.174 28.462 ( 2.847 9.884 -10.248) 14.520 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( -4.306 4.118 -5.879) 8.370 2.835 ( 4.306 4.118 -5.879) 8.370 3.464 ( -11.061 1.592 6.529) 12.942 3.464 ( 11.061 1.592 6.529) 12.942 4.012 ( -4.701 1.254 -4.536) 6.652 4.012 ( 4.701 1.254 -4.536) 6.652 4.480 ( -5.737 1.795 6.080) 8.550 4.480 ( 5.737 1.795 6.080) 8.550 4.762 ( -3.924 -2.428 0.235) 4.621 4.762 ( 3.925 -2.428 0.235) 4.621 5.306 ( -0.958 -1.616 -0.949) 2.105 5.306 ( 0.958 -1.616 -0.949) 2.105 24.171 ( -10.852 -10.420 -1.030) 15.080 24.171 ( 10.852 -10.420 -1.030) 15.080 26.017 ( -6.052 -6.204 0.718) 8.697 26.017 ( 6.052 -6.204 0.718) 8.697 28.474 ( -1.533 10.636 -8.309) 13.584 28.474 ( 1.533 10.636 -8.309) 13.584 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 5.245 5.245 -4.261) 8.555 2.935 ( 0.876 0.876 -6.390) 6.509 3.343 ( 5.178 5.178 6.840) 10.020 3.612 ( -6.450 -6.450 7.616) 11.883 3.949 ( 1.928 1.928 -6.801) 7.327 4.070 ( -2.870 -2.870 -3.627) 5.443 4.467 ( 4.444 4.444 4.332) 7.633 4.564 ( 1.259 1.259 5.543) 5.822 4.642 ( 0.544 0.544 1.459) 1.649 4.797 ( -3.857 -3.857 3.579) 6.524 5.283 ( 0.555 0.555 -2.710) 2.822 5.301 ( -0.681 -0.681 -1.690) 1.945 23.944 ( 0.864 0.864 -1.112) 1.652 24.177 ( -10.028 -10.028 -1.048) 14.221 25.891 ( -0.839 -0.839 0.647) 1.352 26.016 ( -6.944 -6.944 1.101) 9.881 28.568 ( 5.726 5.726 -7.583) 11.094 28.605 ( 4.163 4.163 -9.683) 11.333 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( -2.536 3.654 -4.822) 6.560 2.919 ( 2.536 3.654 -4.822) 6.560 3.466 ( -6.880 -0.975 6.596) 9.581 3.466 ( 6.880 -0.975 6.596) 9.581 4.004 ( -3.260 -1.329 -5.413) 6.457 4.004 ( 3.260 -1.329 -5.413) 6.457 4.539 ( -2.740 3.584 5.711) 7.278 4.539 ( 2.740 3.584 5.711) 7.278 4.711 ( -4.468 -2.601 2.263) 5.643 4.711 ( 4.468 -2.601 2.263) 5.643 5.293 ( -0.337 -0.000 -2.231) 2.257 5.293 ( 0.337 -0.000 -2.231) 2.257 24.014 ( -5.746 -4.946 -1.125) 7.664 24.014 ( 5.746 -4.946 -1.125) 7.664 25.912 ( -3.064 -3.689 0.888) 4.877 25.912 ( 3.064 -3.689 0.888) 4.877 28.637 ( -0.986 5.250 -8.751) 10.253 28.637 ( 0.986 5.250 -8.751) 10.253 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( 0.000 0.000 -4.222) 4.222 2.962 ( 0.000 0.000 -4.222) 4.222 3.450 ( 0.000 0.000 6.000) 6.000 3.450 ( 0.000 0.000 6.000) 6.000 3.986 ( 0.000 0.000 -5.532) 5.532 3.986 ( 0.000 0.000 -5.532) 5.532 4.592 ( 0.000 0.000 5.377) 5.377 4.592 ( 0.000 0.000 5.377) 5.377 4.670 ( 0.000 0.000 3.396) 3.396 4.670 ( 0.000 0.000 3.396) 3.396 5.294 ( 0.000 0.000 -2.756) 2.756 5.294 ( 0.000 0.000 -2.756) 2.756 23.964 ( 0.000 0.000 -1.170) 1.170 23.964 ( 0.000 0.000 -1.170) 1.170 25.873 ( 0.000 0.000 0.956) 0.956 25.873 ( 0.000 0.000 0.956) 0.956 28.691 ( 0.000 0.000 -8.908) 8.908 28.691 ( 0.000 0.000 -8.908) 8.908 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 0.000 0.000 11.641) 11.641 1.477 ( -0.000 -0.000 11.641) 11.641 2.447 ( 0.000 0.000 34.584) 34.584 2.528 ( 0.000 0.000 -7.754) 7.754 2.528 ( 0.000 0.000 -7.754) 7.754 3.124 ( 0.000 0.000 -29.593) 29.593 4.406 ( 0.000 0.000 0.534) 0.534 4.406 ( -0.000 -0.000 0.534) 0.534 5.119 ( 0.000 0.000 0.086) 0.086 5.119 ( 0.000 0.000 0.086) 0.086 5.309 ( -0.000 0.000 -1.380) 1.380 6.376 ( 0.000 0.000 2.358) 2.358 23.963 ( 0.000 0.000 -0.439) 0.439 23.963 ( -0.000 0.000 -0.439) 0.439 26.143 ( -0.000 0.000 0.196) 0.196 26.694 ( -0.000 -0.000 -0.548) 0.548 26.694 ( -0.000 0.000 -0.548) 0.548 31.575 ( 0.000 0.000 0.164) 0.164 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 8.568 0.000 10.435) 13.502 1.627 ( 10.928 0.000 17.327) 20.485 2.278 ( -4.214 0.000 -0.885) 4.306 2.577 ( 4.687 0.000 -7.155) 8.553 2.766 ( 12.398 0.000 12.481) 17.593 3.262 ( 13.466 0.000 -21.622) 25.472 4.347 ( -4.793 0.000 0.859) 4.869 4.386 ( -1.879 0.000 0.391) 1.919 5.024 ( -8.698 0.000 0.096) 8.699 5.091 ( -2.691 0.000 0.140) 2.694 5.396 ( 7.321 0.000 -1.486) 7.470 6.299 ( -6.383 0.000 2.915) 7.017 24.015 ( 5.034 0.000 -0.442) 5.053 24.437 ( 41.169 0.000 -4.248) 41.387 26.141 ( -0.259 0.000 0.230) 0.347 26.652 ( -4.021 0.000 -0.551) 4.059 26.718 ( 2.185 0.000 -0.583) 2.262 31.121 ( -41.230 0.000 2.339) 41.296 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 5.680 0.000 24.508) 25.157 1.808 ( 14.091 0.000 7.753) 16.083 2.311 ( 4.516 0.000 -23.138) 23.574 2.712 ( 8.125 0.000 -5.570) 9.851 3.094 ( 21.775 0.000 13.318) 25.525 3.611 ( 17.663 0.000 -11.802) 21.243 4.259 ( -2.184 0.000 1.640) 2.731 4.330 ( -3.469 0.000 -0.006) 3.469 4.790 ( -13.265 0.000 -0.881) 13.295 5.009 ( -5.281 0.000 0.279) 5.288 5.558 ( 7.493 0.000 -0.593) 7.517 6.161 ( -6.519 0.000 3.084) 7.212 24.166 ( 9.612 0.000 -0.450) 9.622 25.389 ( 45.772 0.000 -7.772) 46.428 26.134 ( -0.260 0.000 0.297) 0.395 26.530 ( -7.849 0.000 -0.559) 7.869 26.772 ( 2.682 0.000 -0.769) 2.790 30.062 ( -57.075 0.000 4.399) 57.244 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 9.285 0.000 17.383) 19.707 2.126 ( 16.332 0.000 4.959) 17.069 2.389 ( 3.246 0.000 -22.562) 22.794 2.896 ( 9.209 0.000 -3.491) 9.849 3.614 ( 23.518 0.000 13.637) 27.185 3.871 ( 8.858 0.000 -10.157) 13.477 4.250 ( -4.133 0.000 -0.554) 4.170 4.350 ( 10.515 0.000 3.273) 11.012 4.514 ( -11.281 0.000 -3.778) 11.896 4.876 ( -7.607 0.000 0.429) 7.619 5.678 ( 3.701 0.000 1.114) 3.866 6.033 ( -6.071 0.000 2.124) 6.432 24.404 ( 13.340 0.000 -0.466) 13.348 26.098 ( 6.123 0.000 -1.889) 6.408 26.225 ( 25.218 0.000 -4.196) 25.565 26.332 ( -11.289 0.000 -0.566) 11.303 26.810 ( 0.538 0.000 -1.493) 1.587 28.923 ( -51.218 0.000 3.340) 51.326 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 12.303 0.000 9.064) 15.281 2.462 ( 3.932 0.000 -16.644) 17.102 2.463 ( 16.124 0.000 2.713) 16.351 3.065 ( 6.456 0.000 -1.488) 6.625 3.744 ( -2.763 0.000 -0.611) 2.830 4.177 ( -2.354 0.000 -1.028) 2.569 4.198 ( -13.159 0.000 -1.409) 13.235 4.314 ( 26.910 0.000 5.638) 27.494 4.700 ( -9.373 0.000 0.474) 9.385 4.727 ( 17.979 0.000 -1.945) 18.084 5.700 ( -1.717 0.000 3.403) 3.812 5.902 ( -6.803 0.000 -0.043) 6.803 24.707 ( 15.937 0.000 -0.488) 15.945 26.069 ( -14.148 0.000 -0.567) 14.159 26.128 ( 1.509 0.000 -0.285) 1.536 26.673 ( 9.834 0.000 2.002) 10.036 26.800 ( 2.885 0.000 -7.411) 7.953 28.026 ( -34.917 0.000 1.074) 34.934 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 9.980 0.000 2.119) 10.202 2.538 ( 2.853 0.000 -10.132) 10.526 2.775 ( 13.873 0.000 1.216) 13.926 3.126 ( -1.121 0.000 -0.181) 1.135 3.692 ( -0.909 0.000 -2.591) 2.746 3.934 ( -11.709 0.000 -1.884) 11.859 4.180 ( 3.148 0.000 -0.967) 3.293 4.498 ( -10.004 0.000 0.265) 10.008 4.826 ( 21.536 0.000 7.648) 22.854 5.065 ( 13.392 0.000 -1.176) 13.444 5.615 ( -5.617 0.000 4.628) 7.278 5.748 ( -8.259 0.000 -2.619) 8.664 25.051 ( 17.264 0.000 -0.514) 17.272 25.756 ( -16.226 0.000 -0.558) 16.235 26.190 ( 4.865 0.000 -0.458) 4.887 26.564 ( -10.975 0.000 0.623) 10.993 27.018 ( 10.832 0.000 -4.478) 11.721 27.495 ( -17.693 0.000 -0.775) 17.710 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -2.995 0.000 -3.995) 4.993 2.544 ( 2.995 0.000 -3.995) 4.993 3.017 ( -9.107 0.000 0.418) 9.116 3.017 ( 9.107 0.000 0.418) 9.116 3.743 ( -6.179 0.000 -2.500) 6.666 3.743 ( 6.179 0.000 -2.500) 6.666 4.304 ( -8.336 0.000 -0.302) 8.342 4.304 ( 8.336 0.000 -0.302) 8.342 5.152 ( -7.868 0.000 5.972) 9.877 5.152 ( 7.868 0.000 5.972) 9.877 5.585 ( -5.478 0.000 -1.634) 5.716 5.585 ( 5.478 0.000 -1.634) 5.716 25.409 ( -17.323 0.000 -0.539) 17.332 25.409 ( 17.323 0.000 -0.539) 17.332 26.339 ( -9.653 0.000 -0.356) 9.660 26.339 ( 9.653 0.000 -0.356) 9.660 27.226 ( -10.279 0.000 -2.292) 10.531 27.226 ( 10.279 0.000 -2.292) 10.531 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 9.632 9.632 10.324) 17.093 1.693 ( 5.990 5.990 20.677) 22.345 2.247 ( -0.037 -0.037 -11.143) 11.143 2.654 ( 5.780 5.780 -7.645) 11.193 2.871 ( 9.929 9.929 12.764) 18.976 3.383 ( 11.423 11.423 -16.283) 22.937 4.267 ( -4.747 -4.747 0.582) 6.739 4.423 ( 0.800 0.800 0.673) 1.317 4.893 ( -9.483 -9.483 0.239) 13.413 5.126 ( 0.339 0.339 -0.034) 0.480 5.445 ( 4.352 4.352 -1.447) 6.322 6.230 ( -5.918 -5.918 3.151) 8.943 23.940 ( -0.986 -0.986 -0.309) 1.428 24.940 ( 38.928 38.928 -6.356) 55.418 26.136 ( -0.460 -0.460 0.254) 0.698 26.541 ( -7.360 -7.360 -0.592) 10.425 26.809 ( 5.291 5.291 -0.585) 7.506 30.724 ( -36.106 -36.106 3.508) 51.182 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 6.337 3.126 21.981) 23.088 1.931 ( 13.206 10.383 8.823) 18.975 2.308 ( 4.539 0.340 -22.488) 22.944 2.796 ( 8.000 7.026 -6.761) 12.613 3.186 ( 21.013 9.046 12.339) 25.993 3.678 ( 14.916 6.277 -10.123) 19.089 4.191 ( -1.652 -3.487 0.738) 3.929 4.408 ( -1.900 4.258 0.918) 4.752 4.671 ( -11.606 -8.846 -0.436) 14.599 5.085 ( -4.214 4.682 -0.071) 6.299 5.549 ( 5.120 -0.777 -0.680) 5.223 6.095 ( -6.546 -5.926 3.013) 9.330 24.012 ( 7.345 -9.620 -0.316) 12.108 25.793 ( 40.032 32.281 -7.751) 52.007 26.124 ( -0.463 -0.930 0.289) 1.078 26.366 ( -9.726 -11.780 -0.620) 15.288 26.909 ( 4.120 9.044 -0.800) 9.970 29.788 ( -50.941 -25.214 4.264) 56.999 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 9.772 4.028 15.840) 19.042 2.221 ( 14.412 8.535 4.271) 17.285 2.400 ( 4.824 1.526 -19.688) 20.328 2.975 ( 8.991 6.948 -4.521) 12.230 3.670 ( 20.824 5.427 12.349) 24.811 3.895 ( 8.450 2.360 -9.054) 12.607 4.223 ( 1.452 -0.985 -0.348) 1.789 4.379 ( -4.570 -1.205 3.947) 6.157 4.469 ( 0.203 -0.651 -3.768) 3.829 4.959 ( -7.836 6.552 0.093) 10.215 5.633 ( 2.621 -4.135 0.835) 4.966 5.968 ( -5.930 -6.133 1.983) 8.759 24.220 ( 12.447 -13.960 -0.391) 18.708 26.107 ( -0.229 -1.009 0.060) 1.036 26.139 ( -12.267 -14.807 -0.579) 19.237 26.504 ( 27.254 24.400 -5.274) 36.959 26.963 ( 0.719 10.867 -1.877) 11.052 28.766 ( -45.853 -14.303 2.776) 48.112 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 11.696 3.601 8.424) 14.857 2.449 ( 6.312 1.192 -11.846) 13.476 2.575 ( 13.324 8.247 -0.671) 15.684 3.143 ( 6.565 6.987 -2.072) 9.809 3.771 ( -2.761 2.726 -0.670) 3.937 4.153 ( -10.066 -3.020 -0.273) 10.512 4.190 ( -2.775 0.600 -0.849) 2.964 4.330 ( 24.675 1.539 4.338) 25.101 4.726 ( 15.227 0.115 -0.635) 15.240 4.774 ( -9.050 6.160 -0.138) 10.948 5.645 ( -1.658 -5.122 2.742) 6.042 5.843 ( -6.421 -5.659 0.075) 8.560 24.510 ( 15.525 -15.989 -0.455) 22.291 25.863 ( -14.541 -16.595 -0.579) 22.072 26.116 ( 1.411 -1.526 -0.070) 2.080 26.841 ( -2.321 10.561 3.959) 11.515 26.996 ( 10.258 17.916 -9.105) 22.563 27.983 ( -28.986 -3.311 0.492) 29.179 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 9.130 2.012 1.799) 9.521 2.545 ( 3.113 1.003 -9.138) 9.705 2.859 ( 13.187 7.519 1.235) 15.230 3.207 ( -1.117 7.359 -0.254) 7.448 3.718 ( -1.092 2.531 -2.318) 3.602 3.927 ( -10.164 -0.390 -1.427) 10.271 4.200 ( 3.780 1.840 -0.930) 4.306 4.552 ( -10.849 4.945 0.304) 11.927 4.807 ( 20.027 -1.821 6.519) 21.140 5.034 ( 11.887 -2.949 -0.346) 12.253 5.571 ( -4.641 -4.030 3.555) 7.101 5.699 ( -7.637 -4.678 -2.037) 9.185 24.847 ( 17.026 -16.961 -0.501) 24.038 25.545 ( -16.207 -17.329 -0.564) 23.734 26.180 ( 5.258 -1.486 -0.250) 5.469 26.619 ( -14.389 2.165 0.834) 14.575 27.220 ( 9.137 17.389 -4.584) 20.171 27.575 ( -12.436 7.937 -1.205) 14.802 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( -2.748 1.033 -3.799) 4.801 2.555 ( 2.748 1.033 -3.799) 4.801 3.094 ( -9.173 7.171 0.651) 11.662 3.094 ( 9.173 7.171 0.651) 11.662 3.761 ( -5.455 1.720 -2.253) 6.147 3.761 ( 5.455 1.720 -2.253) 6.147 4.340 ( -9.216 3.378 -0.226) 9.818 4.340 ( 9.216 3.378 -0.226) 9.818 5.107 ( -7.132 -4.290 5.204) 9.816 5.107 ( 7.132 -4.290 5.204) 9.816 5.551 ( -4.813 -3.110 -1.262) 5.867 5.551 ( 4.813 -3.110 -1.262) 5.867 25.201 ( -17.148 -17.376 -0.537) 24.419 25.201 ( 17.148 -17.376 -0.537) 24.419 26.346 ( -10.993 -0.723 -0.113) 11.018 26.346 ( 10.993 -0.723 -0.113) 11.018 27.385 ( -7.617 14.127 -2.595) 16.258 27.385 ( 7.617 14.127 -2.595) 16.258 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 7.071 7.071 18.005) 20.596 2.190 ( 13.711 13.711 8.659) 21.236 2.342 ( 3.080 3.080 -21.305) 21.746 2.962 ( 8.667 8.667 -7.690) 14.469 3.461 ( 17.205 17.205 10.403) 26.462 3.839 ( 7.831 7.831 -7.746) 13.515 4.160 ( 1.380 1.380 0.887) 2.144 4.467 ( 1.288 1.288 1.129) 2.142 4.476 ( -9.583 -9.583 0.068) 13.552 5.146 ( 0.640 0.640 -0.363) 0.975 5.533 ( -0.684 -0.684 -0.456) 1.070 5.945 ( -7.853 -7.853 2.528) 11.390 23.896 ( -0.934 -0.934 -0.122) 1.326 26.097 ( -3.268 -3.268 0.243) 4.628 26.101 ( -11.979 -11.979 -0.587) 16.951 26.490 ( 32.138 32.138 -6.454) 45.906 27.078 ( 6.766 6.766 -1.425) 9.674 29.124 ( -36.539 -36.539 3.246) 51.775 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 9.625 7.065 12.052) 16.965 2.403 ( 5.355 6.456 -12.055) 14.686 2.499 ( 13.456 9.980 1.441) 16.815 3.145 ( 8.928 8.876 -6.582) 14.206 3.824 ( 11.782 8.555 7.777) 16.507 3.970 ( 10.374 5.345 -5.091) 12.732 4.241 ( 2.531 2.141 0.895) 3.433 4.281 ( -8.447 -4.845 0.416) 9.747 4.509 ( 5.391 1.854 0.689) 5.742 5.096 ( -5.667 5.986 -0.270) 8.247 5.523 ( -0.405 -6.064 0.374) 6.089 5.796 ( -6.389 -10.055 1.398) 11.995 23.967 ( 7.299 -8.961 -0.179) 11.558 25.803 ( -15.110 -17.249 -0.579) 22.939 26.070 ( -1.038 -2.327 0.190) 2.555 27.020 ( 14.545 19.208 2.052) 24.181 27.181 ( 6.198 12.280 -8.066) 15.946 28.403 ( -30.736 -18.655 1.128) 35.972 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 9.760 5.159 5.616) 12.386 2.508 ( 4.921 4.501 -11.076) 12.929 2.782 ( 13.582 11.105 3.378) 17.866 3.316 ( 7.135 8.992 -3.857) 12.109 3.862 ( -2.190 6.236 -0.748) 6.652 4.086 ( -8.131 -3.045 0.325) 8.689 4.218 ( -1.294 2.137 0.636) 2.578 4.376 ( 19.639 3.013 2.539) 20.031 4.716 ( 12.115 -1.555 1.125) 12.266 4.925 ( -10.344 7.815 -0.027) 12.965 5.506 ( -1.450 -7.695 1.110) 7.909 5.679 ( -5.314 -9.962 0.157) 11.292 24.176 ( 12.605 -14.548 -0.315) 19.251 25.482 ( -16.064 -19.430 -0.538) 25.216 26.065 ( 0.928 -3.157 0.047) 3.291 26.936 ( -14.777 -2.372 2.761) 15.219 27.442 ( 12.136 22.503 -7.145) 26.546 27.953 ( -12.669 1.771 -0.849) 12.820 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 7.392 2.982 0.200) 7.973 2.589 ( 2.406 3.329 -6.762) 7.911 3.051 ( 12.459 10.290 2.388) 16.335 3.397 ( -0.477 10.209 -0.758) 10.249 3.798 ( -2.564 5.214 -1.162) 5.925 3.928 ( -6.968 0.697 -1.110) 7.090 4.248 ( 5.511 2.564 -0.518) 6.100 4.678 ( -12.251 6.661 0.956) 13.977 4.756 ( 15.737 -2.909 3.822) 16.454 4.945 ( 8.011 -5.570 1.002) 9.809 5.464 ( -2.138 -5.865 1.097) 6.338 5.568 ( -5.572 -7.682 -0.700) 9.515 24.469 ( 15.502 -17.979 -0.419) 23.743 25.145 ( -16.619 -20.253 -0.506) 26.204 26.122 ( 4.997 -3.934 -0.058) 6.360 26.581 ( -17.171 -5.705 0.912) 18.117 27.629 ( 6.566 20.514 -4.617) 22.029 27.804 ( -4.027 13.333 -1.900) 14.057 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( -2.712 2.305 -3.403) 4.924 2.588 ( 2.712 2.305 -3.403) 4.924 3.283 ( -9.540 10.307 1.514) 14.126 3.283 ( 9.540 10.307 1.514) 14.126 3.812 ( -3.806 3.151 -1.961) 5.316 3.812 ( 3.806 3.151 -1.961) 5.316 4.430 ( -11.253 4.901 0.269) 12.277 4.430 ( 11.253 4.901 0.269) 12.277 4.985 ( -5.254 -7.176 3.194) 9.450 4.985 ( 5.254 -7.176 3.194) 9.450 5.467 ( -3.224 -4.809 -0.460) 5.808 5.467 ( 3.224 -4.809 -0.460) 5.808 24.802 ( -16.620 -19.786 -0.474) 25.845 24.802 ( 16.620 -19.786 -0.474) 25.845 26.286 ( -11.143 -4.888 0.110) 12.168 26.286 ( 11.143 -4.888 0.110) 12.168 27.731 ( -3.775 17.948 -3.041) 18.592 27.731 ( 3.775 17.948 -3.041) 18.592 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 7.735 7.735 6.337) 12.641 2.518 ( 5.492 5.492 -12.512) 14.727 2.749 ( 12.798 12.798 7.749) 19.689 3.324 ( 8.497 8.497 -7.663) 14.252 3.956 ( 4.091 4.091 -0.586) 5.815 4.121 ( 1.030 1.030 0.256) 1.479 4.187 ( 5.700 5.700 4.178) 9.079 4.342 ( 3.128 3.128 0.580) 4.462 4.525 ( 1.517 1.517 1.800) 2.800 5.176 ( 0.784 0.784 -0.825) 1.382 5.409 ( -4.446 -4.446 1.241) 6.410 5.584 ( -9.458 -9.458 -0.222) 13.377 23.875 ( -0.056 -0.056 -0.160) 0.178 25.443 ( -17.527 -17.527 -0.520) 24.792 26.022 ( -2.042 -2.042 0.145) 2.891 27.072 ( -9.255 -9.255 3.658) 13.591 27.560 ( 18.194 18.194 -8.171) 26.997 28.110 ( -7.937 -7.937 -0.861) 11.258 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 7.479 5.477 1.296) 9.360 2.621 ( 4.124 5.808 -7.340) 10.228 3.006 ( 12.104 10.308 6.131) 17.040 3.489 ( 7.243 7.671 -6.092) 12.183 4.003 ( -2.427 3.743 2.280) 5.010 4.046 ( -1.242 2.226 -1.899) 3.179 4.273 ( -4.815 2.565 1.561) 5.674 4.457 ( 13.022 4.819 1.889) 14.013 4.647 ( 8.244 -4.924 2.466) 9.914 5.076 ( -10.098 6.632 0.170) 12.082 5.360 ( -0.659 -6.218 0.825) 6.307 5.451 ( -3.567 -11.451 -1.255) 12.059 23.952 ( 7.164 -6.927 -0.281) 9.969 25.087 ( -17.037 -18.616 -0.467) 25.240 25.997 ( -0.094 -3.204 0.075) 3.206 26.764 ( -17.875 -12.720 1.891) 22.020 27.856 ( 10.741 17.141 -5.962) 21.089 28.055 ( 0.670 7.073 -1.786) 7.326 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 6.164 4.084 -1.451) 7.536 2.674 ( 0.831 4.588 -4.525) 6.497 3.249 ( 11.666 8.410 4.373) 15.032 3.591 ( 1.078 8.113 -2.157) 8.464 3.897 ( -5.062 2.593 3.261) 6.556 3.978 ( -5.814 4.704 -3.913) 8.440 4.301 ( 7.965 2.732 0.228) 8.423 4.695 ( 8.271 -2.670 1.770) 8.870 4.767 ( -1.387 -2.623 5.303) 6.076 4.852 ( -5.765 1.133 -2.512) 6.390 5.355 ( 0.059 -4.323 -0.265) 4.331 5.402 ( -1.872 -7.855 -0.108) 8.076 24.152 ( 11.911 -12.295 -0.391) 17.122 24.745 ( -16.111 -18.118 -0.446) 24.249 26.031 ( 3.735 -4.611 0.058) 5.934 26.415 ( -15.128 -9.686 0.761) 17.979 28.015 ( 5.053 16.342 -4.538) 17.697 28.079 ( 0.951 12.641 -2.499) 12.920 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( -3.097 3.749 -2.982) 5.704 2.651 ( 3.097 3.749 -2.982) 5.704 3.481 ( -10.186 8.121 3.105) 13.392 3.481 ( 10.186 8.121 3.105) 13.392 3.880 ( -3.068 3.079 -2.460) 4.995 3.880 ( 3.068 3.079 -2.460) 4.995 4.524 ( -12.627 3.887 1.644) 13.313 4.524 ( 12.627 3.887 1.644) 13.313 4.837 ( -2.705 -6.351 0.693) 6.938 4.837 ( 2.705 -6.351 0.693) 6.938 5.368 ( -1.267 -4.490 0.014) 4.665 5.368 ( 1.267 -4.490 0.014) 4.665 24.428 ( -14.629 -16.012 -0.436) 21.693 24.428 ( 14.629 -16.012 -0.436) 21.693 26.163 ( -9.247 -6.647 0.223) 11.391 26.163 ( 9.247 -6.647 0.223) 11.391 28.078 ( -1.347 15.120 -3.415) 15.559 28.078 ( 1.347 15.120 -3.415) 15.559 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 6.091 6.091 -1.045) 8.677 2.723 ( 3.707 3.707 -4.775) 7.092 3.202 ( 8.939 8.939 6.436) 14.186 3.632 ( 6.221 6.221 -6.418) 10.890 3.975 ( -2.637 -2.637 4.039) 5.498 4.178 ( 3.333 3.333 -1.916) 5.088 4.260 ( -2.537 -2.537 0.955) 3.713 4.568 ( 5.622 5.622 1.473) 8.086 4.591 ( 1.630 1.630 2.292) 3.251 5.148 ( -8.887 -8.887 3.584) 13.069 5.208 ( 0.741 0.741 -1.255) 1.635 5.315 ( -1.952 -1.952 -2.675) 3.844 23.891 ( 0.760 0.760 -0.363) 1.134 24.724 ( -16.521 -16.521 -0.427) 23.368 25.945 ( -1.538 -1.538 0.104) 2.177 26.476 ( -14.224 -14.224 1.114) 20.147 28.138 ( 10.357 10.357 -5.041) 15.490 28.201 ( 6.460 6.460 -2.484) 9.468 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 5.512 5.474 -1.903) 7.998 2.766 ( 0.472 4.133 -3.417) 5.383 3.386 ( 9.311 5.000 5.274) 11.812 3.727 ( 1.134 5.287 -2.953) 6.161 3.901 ( -4.004 -2.248 5.437) 7.117 4.033 ( -8.191 -1.339 -5.192) 9.790 4.388 ( 9.147 6.415 0.878) 11.207 4.651 ( 2.044 -1.538 2.997) 3.940 4.680 ( 4.680 -2.375 0.623) 5.285 4.904 ( -11.275 0.643 0.671) 11.313 5.265 ( 2.135 -4.074 -0.359) 4.613 5.299 ( -0.234 -1.940 -0.981) 2.186 23.971 ( 6.712 -5.349 -0.442) 8.594 24.411 ( -13.927 -14.300 -0.435) 19.966 25.945 ( 1.803 -3.442 0.171) 3.890 26.210 ( -11.159 -9.670 0.602) 14.779 28.290 ( 4.676 10.397 -4.198) 12.149 28.305 ( 3.487 9.103 -3.240) 10.273 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( -2.906 4.928 -2.543) 6.261 2.741 ( 2.906 4.928 -2.543) 6.261 3.594 ( -10.587 2.600 4.670) 11.860 3.594 ( 10.587 2.600 4.670) 11.860 3.916 ( -4.040 0.111 -3.689) 5.472 3.916 ( 4.040 0.111 -3.689) 5.472 4.583 ( -8.753 2.192 3.180) 9.567 4.583 ( 8.753 2.192 3.180) 9.567 4.755 ( -3.229 -1.624 -0.687) 3.679 4.755 ( 3.229 -1.624 -0.687) 3.679 5.292 ( -0.637 -2.755 -0.334) 2.848 5.292 ( 0.637 -2.755 -0.334) 2.848 24.154 ( -10.873 -10.491 -0.458) 15.116 24.154 ( 10.873 -10.491 -0.458) 15.116 26.028 ( -6.406 -6.047 0.316) 8.815 26.028 ( 6.406 -6.047 0.316) 8.815 28.339 ( -0.265 10.190 -3.712) 10.849 28.339 ( 0.265 10.190 -3.712) 10.849 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.767 ( 5.214 5.214 -1.867) 7.606 2.834 ( 2.179 2.179 -2.704) 4.100 3.474 ( 4.267 4.267 4.541) 7.552 3.774 ( -8.116 -8.116 7.020) 13.454 3.825 ( 3.116 3.116 -4.226) 6.106 3.969 ( -3.352 -3.352 -5.390) 7.178 4.539 ( 7.065 7.065 2.114) 10.213 4.652 ( 1.215 1.215 2.424) 2.972 4.662 ( 0.312 0.312 0.343) 0.559 4.854 ( -4.800 -4.800 1.588) 6.971 5.234 ( 0.480 0.480 -1.485) 1.633 5.273 ( -0.877 -0.877 -0.759) 1.454 23.926 ( 0.806 0.806 -0.495) 1.242 24.160 ( -10.100 -10.100 -0.467) 14.292 25.901 ( -0.640 -0.640 0.287) 0.949 26.034 ( -7.113 -7.113 0.489) 10.071 28.445 ( 4.823 4.823 -3.487) 7.660 28.449 ( 4.706 4.706 -4.233) 7.887 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( -1.678 4.411 -2.095) 5.163 2.842 ( 1.678 4.411 -2.095) 5.163 3.593 ( -7.723 -2.057 4.453) 9.149 3.593 ( 7.723 -2.057 4.453) 9.149 3.900 ( -3.543 -1.015 -3.761) 5.266 3.900 ( 3.543 -1.015 -3.761) 5.266 4.636 ( -2.239 2.937 2.980) 4.746 4.636 ( 2.239 2.937 2.980) 4.746 4.739 ( -5.708 -0.655 0.426) 5.761 4.739 ( 5.708 -0.655 0.426) 5.761 5.254 ( -1.053 -1.019 -1.134) 1.853 5.254 ( 1.053 -1.019 -1.134) 1.853 23.996 ( -5.781 -5.012 -0.501) 7.667 23.996 ( 5.781 -5.012 -0.501) 7.667 25.927 ( -3.239 -3.586 0.393) 4.848 25.927 ( 3.239 -3.586 0.393) 4.848 28.495 ( -0.135 5.006 -3.912) 6.354 28.495 ( 0.135 5.006 -3.912) 6.354 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( 0.000 0.000 -1.856) 1.856 2.894 ( 0.000 0.000 -1.856) 1.856 3.560 ( 0.000 0.000 3.608) 3.608 3.560 ( 0.000 0.000 3.608) 3.608 3.889 ( 0.000 0.000 -3.152) 3.152 3.889 ( 0.000 0.000 -3.152) 3.152 4.679 ( 0.000 0.000 2.431) 2.431 4.679 ( 0.000 0.000 2.431) 2.431 4.724 ( -0.000 -0.000 1.445) 1.445 4.724 ( 0.000 0.000 1.445) 1.445 5.245 ( 0.000 0.000 -1.538) 1.538 5.245 ( 0.000 0.000 -1.538) 1.538 23.945 ( 0.000 0.000 -0.521) 0.521 23.945 ( 0.000 0.000 -0.521) 0.521 25.889 ( 0.000 0.000 0.424) 0.424 25.889 ( 0.000 0.000 0.424) 0.424 28.547 ( 0.000 0.000 -3.983) 3.983 28.547 ( 0.000 0.000 -3.983) 3.983 =================== 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 3/18144 10.0 1053.883 1053.883 1495.101 0.000 0.000 0.000 3/18144 20.0 353.616 353.616 275.642 0.000 0.000 0.000 3/18144 30.0 116.049 116.049 75.794 0.000 0.000 0.000 3/18144 40.0 60.314 60.314 38.453 -0.000 -0.000 0.000 3/18144 50.0 41.010 41.010 26.146 -0.000 -0.000 0.000 3/18144 60.0 31.766 31.766 20.282 -0.000 -0.000 0.000 3/18144 70.0 26.339 26.339 16.823 -0.000 -0.000 0.000 3/18144 80.0 22.717 22.717 14.502 -0.000 -0.000 0.000 3/18144 90.0 20.088 20.088 12.812 -0.000 -0.000 0.000 3/18144 100.0 18.067 18.067 11.512 -0.000 -0.000 0.000 3/18144 110.0 16.449 16.449 10.472 -0.000 -0.000 0.000 3/18144 120.0 15.114 15.114 9.615 -0.000 -0.000 0.000 3/18144 130.0 13.985 13.985 8.893 -0.000 -0.000 0.000 3/18144 140.0 13.013 13.013 8.272 -0.000 -0.000 0.000 3/18144 150.0 12.164 12.164 7.731 -0.000 -0.000 0.000 3/18144 160.0 11.411 11.411 7.253 -0.000 -0.000 0.000 3/18144 170.0 10.739 10.739 6.827 -0.000 -0.000 0.000 3/18144 180.0 10.133 10.133 6.444 -0.000 -0.000 0.000 3/18144 190.0 9.584 9.584 6.097 -0.000 -0.000 0.000 3/18144 200.0 9.084 9.084 5.782 -0.000 -0.000 0.000 3/18144 210.0 8.626 8.626 5.494 -0.000 -0.000 0.000 3/18144 220.0 8.207 8.207 5.231 -0.000 -0.000 0.000 3/18144 230.0 7.821 7.821 4.988 -0.000 -0.000 0.000 3/18144 240.0 7.466 7.466 4.765 -0.000 -0.000 0.000 3/18144 250.0 7.137 7.137 4.558 -0.000 -0.000 0.000 3/18144 260.0 6.834 6.834 4.367 -0.000 -0.000 0.000 3/18144 270.0 6.552 6.552 4.190 -0.000 -0.000 0.000 3/18144 280.0 6.291 6.291 4.025 -0.000 -0.000 0.000 3/18144 290.0 6.048 6.048 3.872 -0.000 -0.000 0.000 3/18144 300.0 5.821 5.821 3.729 -0.000 -0.000 0.000 3/18144 310.0 5.610 5.610 3.596 -0.000 -0.000 0.000 3/18144 320.0 5.413 5.413 3.471 -0.000 -0.000 0.000 3/18144 330.0 5.228 5.228 3.354 -0.000 -0.000 0.000 3/18144 340.0 5.055 5.055 3.245 -0.000 -0.000 0.000 3/18144 350.0 4.893 4.893 3.142 -0.000 -0.000 0.000 3/18144 360.0 4.740 4.740 3.045 -0.000 -0.000 0.000 3/18144 370.0 4.597 4.597 2.954 -0.000 -0.000 0.000 3/18144 380.0 4.461 4.461 2.868 -0.000 -0.000 0.000 3/18144 390.0 4.333 4.333 2.786 -0.000 -0.000 0.000 3/18144 400.0 4.213 4.213 2.709 -0.000 -0.000 0.000 3/18144 410.0 4.098 4.098 2.637 -0.000 -0.000 0.000 3/18144 420.0 3.990 3.990 2.568 -0.000 -0.000 0.000 3/18144 430.0 3.887 3.887 2.502 -0.000 -0.000 0.000 3/18144 440.0 3.790 3.790 2.440 -0.000 -0.000 0.000 3/18144 450.0 3.697 3.697 2.380 -0.000 -0.000 0.000 3/18144 460.0 3.608 3.608 2.324 -0.000 -0.000 0.000 3/18144 470.0 3.524 3.524 2.270 -0.000 -0.000 0.000 3/18144 480.0 3.444 3.444 2.219 -0.000 -0.000 0.000 3/18144 490.0 3.367 3.367 2.169 -0.000 -0.000 0.000 3/18144 500.0 3.294 3.294 2.122 -0.000 -0.000 0.000 3/18144 510.0 3.224 3.224 2.077 -0.000 -0.000 0.000 3/18144 520.0 3.156 3.156 2.034 -0.000 -0.000 0.000 3/18144 530.0 3.092 3.092 1.993 -0.000 -0.000 0.000 3/18144 540.0 3.030 3.030 1.953 -0.000 -0.000 0.000 3/18144 550.0 2.971 2.971 1.915 -0.000 -0.000 0.000 3/18144 560.0 2.914 2.914 1.879 -0.000 -0.000 0.000 3/18144 570.0 2.859 2.859 1.843 -0.000 -0.000 0.000 3/18144 580.0 2.806 2.806 1.809 -0.000 -0.000 0.000 3/18144 590.0 2.755 2.755 1.777 -0.000 -0.000 0.000 3/18144 600.0 2.706 2.706 1.745 -0.000 -0.000 0.000 3/18144 610.0 2.659 2.659 1.715 -0.000 -0.000 0.000 3/18144 620.0 2.613 2.613 1.685 -0.000 -0.000 0.000 3/18144 630.0 2.569 2.569 1.657 -0.000 -0.000 0.000 3/18144 640.0 2.527 2.527 1.630 -0.000 -0.000 0.000 3/18144 650.0 2.486 2.486 1.603 -0.000 -0.000 0.000 3/18144 660.0 2.446 2.446 1.578 -0.000 -0.000 0.000 3/18144 670.0 2.407 2.407 1.553 -0.000 -0.000 0.000 3/18144 680.0 2.370 2.370 1.529 -0.000 -0.000 0.000 3/18144 690.0 2.334 2.334 1.506 -0.000 -0.000 0.000 3/18144 700.0 2.299 2.299 1.483 -0.000 -0.000 0.000 3/18144 710.0 2.265 2.265 1.461 -0.000 -0.000 0.000 3/18144 720.0 2.232 2.232 1.440 -0.000 -0.000 0.000 3/18144 730.0 2.200 2.200 1.419 -0.000 -0.000 0.000 3/18144 740.0 2.169 2.169 1.399 -0.000 -0.000 0.000 3/18144 750.0 2.139 2.139 1.380 -0.000 -0.000 0.000 3/18144 760.0 2.109 2.109 1.361 -0.000 -0.000 0.000 3/18144 770.0 2.081 2.081 1.343 -0.000 -0.000 0.000 3/18144 780.0 2.053 2.053 1.325 -0.000 -0.000 0.000 3/18144 790.0 2.026 2.026 1.307 -0.000 -0.000 0.000 3/18144 800.0 2.000 2.000 1.290 -0.000 -0.000 0.000 3/18144 810.0 1.974 1.974 1.274 -0.000 -0.000 0.000 3/18144 820.0 1.949 1.949 1.258 -0.000 -0.000 0.000 3/18144 830.0 1.925 1.925 1.242 -0.000 -0.000 0.000 3/18144 840.0 1.901 1.901 1.227 -0.000 -0.000 0.000 3/18144 850.0 1.878 1.878 1.212 -0.000 -0.000 0.000 3/18144 860.0 1.855 1.855 1.197 -0.000 -0.000 0.000 3/18144 870.0 1.833 1.833 1.183 -0.000 -0.000 0.000 3/18144 880.0 1.812 1.812 1.169 -0.000 -0.000 0.000 3/18144 890.0 1.791 1.791 1.156 -0.000 -0.000 0.000 3/18144 900.0 1.770 1.770 1.143 -0.000 -0.000 0.000 3/18144 910.0 1.750 1.750 1.130 -0.000 -0.000 0.000 3/18144 920.0 1.731 1.731 1.117 -0.000 -0.000 0.000 3/18144 930.0 1.712 1.712 1.105 -0.000 -0.000 0.000 3/18144 940.0 1.693 1.693 1.093 -0.000 -0.000 0.000 3/18144 950.0 1.675 1.675 1.081 -0.000 -0.000 0.000 3/18144 960.0 1.657 1.657 1.069 -0.000 -0.000 0.000 3/18144 970.0 1.639 1.639 1.058 -0.000 -0.000 0.000 3/18144 980.0 1.622 1.622 1.047 -0.000 -0.000 0.000 3/18144 990.0 1.605 1.605 1.036 -0.000 -0.000 0.000 3/18144 1000.0 1.589 1.589 1.026 -0.000 -0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:42:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|