----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:22:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.336309882268358 0.000000000000000 0.000000000000000 b -2.168154941134179 3.755354516725906 0.000000000000000 c 0.000000000000000 0.000000000000000 7.024704330000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.63476939988405 24.305 2 Mg 0.33333333333333 0.66666666666667 0.36523060011595 24.305 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *4 As 0.33333333333333 0.66666666666667 0.75362950291034 74.922 5 As 0.66666666666667 0.33333333333333 0.24637049708966 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.336309882268358 0.000000000000000 0.000000000000000 b -2.168154941134179 3.755354516725906 0.000000000000000 c 0.000000000000000 0.000000000000000 7.024704330000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.63476939988405 24.305 > 1 2 Mg 0.33333333333333 0.66666666666667 0.36523060011595 24.305 > 2 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 *4 As 0.33333333333333 0.66666666666667 0.75362950291034 74.922 > 4 5 As 0.66666666666667 0.33333333333333 0.24637049708966 74.922 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.008929646805074 0.000000000000000 0.000000000000000 b -6.504464823402537 11.266063550177719 0.000000000000000 c 0.000000000000000 0.000000000000000 14.049408659999999 Atomic positions (fractional): *1 Mg 0.22222222222222 0.11111111111111 0.31738469994203 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.31738469994203 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.31738469994203 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.31738469994203 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.31738469994203 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.31738469994203 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.31738469994203 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.31738469994203 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.31738469994203 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.81738469994203 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.81738469994203 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.81738469994203 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.81738469994203 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.81738469994203 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.81738469994203 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.81738469994203 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.81738469994203 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.81738469994203 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.18261530005797 24.305 > 2 20 Mg 0.44444444444444 0.22222222222222 0.18261530005797 24.305 > 2 21 Mg 0.77777777777778 0.22222222222222 0.18261530005797 24.305 > 2 22 Mg 0.11111111111111 0.55555555555556 0.18261530005797 24.305 > 2 23 Mg 0.44444444444444 0.55555555555556 0.18261530005797 24.305 > 2 24 Mg 0.77777777777778 0.55555555555556 0.18261530005797 24.305 > 2 25 Mg 0.11111111111111 0.88888888888889 0.18261530005797 24.305 > 2 26 Mg 0.44444444444444 0.88888888888889 0.18261530005797 24.305 > 2 27 Mg 0.77777777777778 0.88888888888889 0.18261530005797 24.305 > 2 28 Mg 0.11111111111111 0.22222222222222 0.68261530005797 24.305 > 2 29 Mg 0.44444444444444 0.22222222222222 0.68261530005797 24.305 > 2 30 Mg 0.77777777777778 0.22222222222222 0.68261530005797 24.305 > 2 31 Mg 0.11111111111111 0.55555555555556 0.68261530005797 24.305 > 2 32 Mg 0.44444444444444 0.55555555555556 0.68261530005797 24.305 > 2 33 Mg 0.77777777777778 0.55555555555556 0.68261530005797 24.305 > 2 34 Mg 0.11111111111111 0.88888888888889 0.68261530005797 24.305 > 2 35 Mg 0.44444444444444 0.88888888888889 0.68261530005797 24.305 > 2 36 Mg 0.77777777777778 0.88888888888889 0.68261530005797 24.305 > 2 *37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 3 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 3 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 3 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 3 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 3 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 3 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 3 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 3 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 3 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 3 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 3 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 3 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 3 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 3 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 3 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 3 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 3 *55 As 0.11111111111111 0.22222222222222 0.37681475145517 74.922 > 4 56 As 0.44444444444444 0.22222222222222 0.37681475145517 74.922 > 4 57 As 0.77777777777778 0.22222222222222 0.37681475145517 74.922 > 4 58 As 0.11111111111111 0.55555555555556 0.37681475145517 74.922 > 4 59 As 0.44444444444444 0.55555555555556 0.37681475145517 74.922 > 4 60 As 0.77777777777778 0.55555555555556 0.37681475145517 74.922 > 4 61 As 0.11111111111111 0.88888888888889 0.37681475145517 74.922 > 4 62 As 0.44444444444444 0.88888888888889 0.37681475145517 74.922 > 4 63 As 0.77777777777778 0.88888888888889 0.37681475145517 74.922 > 4 64 As 0.11111111111111 0.22222222222222 0.87681475145517 74.922 > 4 65 As 0.44444444444444 0.22222222222222 0.87681475145517 74.922 > 4 66 As 0.77777777777778 0.22222222222222 0.87681475145517 74.922 > 4 67 As 0.11111111111111 0.55555555555556 0.87681475145517 74.922 > 4 68 As 0.44444444444444 0.55555555555556 0.87681475145517 74.922 > 4 69 As 0.77777777777778 0.55555555555556 0.87681475145517 74.922 > 4 70 As 0.11111111111111 0.88888888888889 0.87681475145517 74.922 > 4 71 As 0.44444444444444 0.88888888888889 0.87681475145517 74.922 > 4 72 As 0.77777777777778 0.88888888888889 0.87681475145517 74.922 > 4 73 As 0.22222222222222 0.11111111111111 0.12318524854483 74.922 > 5 74 As 0.55555555555556 0.11111111111111 0.12318524854483 74.922 > 5 75 As 0.88888888888889 0.11111111111111 0.12318524854483 74.922 > 5 76 As 0.22222222222222 0.44444444444444 0.12318524854483 74.922 > 5 77 As 0.55555555555556 0.44444444444444 0.12318524854483 74.922 > 5 78 As 0.88888888888889 0.44444444444444 0.12318524854483 74.922 > 5 79 As 0.22222222222222 0.77777777777778 0.12318524854483 74.922 > 5 80 As 0.55555555555556 0.77777777777778 0.12318524854483 74.922 > 5 81 As 0.88888888888889 0.77777777777778 0.12318524854483 74.922 > 5 82 As 0.22222222222222 0.11111111111111 0.62318524854483 74.922 > 5 83 As 0.55555555555556 0.11111111111111 0.62318524854483 74.922 > 5 84 As 0.88888888888889 0.11111111111111 0.62318524854483 74.922 > 5 85 As 0.22222222222222 0.44444444444444 0.62318524854483 74.922 > 5 86 As 0.55555555555556 0.44444444444444 0.62318524854483 74.922 > 5 87 As 0.88888888888889 0.44444444444444 0.62318524854483 74.922 > 5 88 As 0.22222222222222 0.77777777777778 0.62318524854483 74.922 > 5 89 As 0.55555555555556 0.77777777777778 0.62318524854483 74.922 > 5 90 As 0.88888888888889 0.77777777777778 0.62318524854483 74.922 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5628234 -0.0000000 0.0000000 0.0000000 10.5628234 0.0000000 0.0000000 0.0000000 10.4791290 -------------------------- Born effective charges -------------------------- 1 Mg 1.8567177 -0.0000000 0.0000000 0.0000000 1.8567177 0.0000000 0.0000000 0.0000000 1.7799237 2 Mg 1.8567177 -0.0000000 0.0000000 0.0000000 1.8567177 0.0000000 0.0000000 0.0000000 1.7799237 3 Ca 2.5208681 -0.0000000 0.0000000 -0.0000000 2.5208681 0.0000000 0.0000000 0.0000000 2.5294685 4 As -3.1171517 0.0000000 0.0000000 -0.0000000 -3.1171517 0.0000000 0.0000000 0.0000000 -3.0446580 5 As -3.1171517 0.0000000 0.0000000 -0.0000000 -3.1171517 0.0000000 0.0000000 0.0000000 -3.0446580 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.116 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.126 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:22:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:22:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.336309882268358 0.000000000000000 0.000000000000000 b -2.168154941134179 3.755354516725906 0.000000000000000 c 0.000000000000000 0.000000000000000 7.024704330000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.63476939988405 24.305 2 Mg 0.33333333333333 0.66666666666667 0.36523060011595 24.305 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 4 As 0.33333333333333 0.66666666666667 0.75362950291034 74.922 5 As 0.66666666666667 0.33333333333333 0.24637049708966 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.008929646805074 0.000000000000000 0.000000000000000 b -6.504464823402537 11.266063550177719 0.000000000000000 c 0.000000000000000 0.000000000000000 14.049408659999999 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.31738469994203 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.31738469994203 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.31738469994203 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.31738469994203 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.31738469994203 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.31738469994203 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.31738469994203 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.31738469994203 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.31738469994203 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.81738469994203 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.81738469994203 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.81738469994203 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.81738469994203 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.81738469994203 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.81738469994203 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.81738469994203 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.81738469994203 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.81738469994203 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.18261530005797 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.18261530005797 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.18261530005797 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.18261530005797 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.18261530005797 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.18261530005797 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.18261530005797 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.18261530005797 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.18261530005797 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.68261530005797 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.68261530005797 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.68261530005797 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.68261530005797 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.68261530005797 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.68261530005797 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.68261530005797 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.68261530005797 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.68261530005797 24.305 > 19 37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 37 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 37 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 37 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 37 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 37 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 37 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 37 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 37 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 37 55 As 0.11111111111111 0.22222222222222 0.37681475145517 74.922 > 55 56 As 0.44444444444444 0.22222222222222 0.37681475145517 74.922 > 55 57 As 0.77777777777778 0.22222222222222 0.37681475145517 74.922 > 55 58 As 0.11111111111111 0.55555555555556 0.37681475145517 74.922 > 55 59 As 0.44444444444444 0.55555555555556 0.37681475145517 74.922 > 55 60 As 0.77777777777778 0.55555555555556 0.37681475145517 74.922 > 55 61 As 0.11111111111111 0.88888888888889 0.37681475145517 74.922 > 55 62 As 0.44444444444444 0.88888888888889 0.37681475145517 74.922 > 55 63 As 0.77777777777778 0.88888888888889 0.37681475145517 74.922 > 55 64 As 0.11111111111111 0.22222222222222 0.87681475145517 74.922 > 55 65 As 0.44444444444444 0.22222222222222 0.87681475145517 74.922 > 55 66 As 0.77777777777778 0.22222222222222 0.87681475145517 74.922 > 55 67 As 0.11111111111111 0.55555555555556 0.87681475145517 74.922 > 55 68 As 0.44444444444444 0.55555555555556 0.87681475145517 74.922 > 55 69 As 0.77777777777778 0.55555555555556 0.87681475145517 74.922 > 55 70 As 0.11111111111111 0.88888888888889 0.87681475145517 74.922 > 55 71 As 0.44444444444444 0.88888888888889 0.87681475145517 74.922 > 55 72 As 0.77777777777778 0.88888888888889 0.87681475145517 74.922 > 55 73 As 0.22222222222222 0.11111111111111 0.12318524854483 74.922 > 73 74 As 0.55555555555556 0.11111111111111 0.12318524854483 74.922 > 73 75 As 0.88888888888889 0.11111111111111 0.12318524854483 74.922 > 73 76 As 0.22222222222222 0.44444444444444 0.12318524854483 74.922 > 73 77 As 0.55555555555556 0.44444444444444 0.12318524854483 74.922 > 73 78 As 0.88888888888889 0.44444444444444 0.12318524854483 74.922 > 73 79 As 0.22222222222222 0.77777777777778 0.12318524854483 74.922 > 73 80 As 0.55555555555556 0.77777777777778 0.12318524854483 74.922 > 73 81 As 0.88888888888889 0.77777777777778 0.12318524854483 74.922 > 73 82 As 0.22222222222222 0.11111111111111 0.62318524854483 74.922 > 73 83 As 0.55555555555556 0.11111111111111 0.62318524854483 74.922 > 73 84 As 0.88888888888889 0.11111111111111 0.62318524854483 74.922 > 73 85 As 0.22222222222222 0.44444444444444 0.62318524854483 74.922 > 73 86 As 0.55555555555556 0.44444444444444 0.62318524854483 74.922 > 73 87 As 0.88888888888889 0.44444444444444 0.62318524854483 74.922 > 73 88 As 0.22222222222222 0.77777777777778 0.62318524854483 74.922 > 73 89 As 0.55555555555556 0.77777777777778 0.62318524854483 74.922 > 73 90 As 0.88888888888889 0.77777777777778 0.62318524854483 74.922 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5628234 -0.0000000 0.0000000 0.0000000 10.5628234 0.0000000 0.0000000 0.0000000 10.4791290 -------------------------- Born effective charges -------------------------- 1 Mg 1.8567177 -0.0000000 0.0000000 0.0000000 1.8567177 0.0000000 0.0000000 0.0000000 1.7799237 2 Mg 1.8567177 -0.0000000 0.0000000 0.0000000 1.8567177 0.0000000 0.0000000 0.0000000 1.7799237 3 Ca 2.5208681 -0.0000000 0.0000000 -0.0000000 2.5208681 0.0000000 0.0000000 0.0000000 2.5294685 4 As -3.1171517 0.0000000 0.0000000 -0.0000000 -3.1171517 0.0000000 0.0000000 0.0000000 -3.0446580 5 As -3.1171517 0.0000000 0.0000000 -0.0000000 -3.1171517 0.0000000 0.0000000 0.0000000 -3.0446580 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:22:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:22:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.336309882268358 0.000000000000000 0.000000000000000 b -2.168154941134179 3.755354516725906 0.000000000000000 c 0.000000000000000 0.000000000000000 7.024704330000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.63476939988405 24.305 2 Mg 0.33333333333333 0.66666666666667 0.36523060011595 24.305 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 4 As 0.33333333333333 0.66666666666667 0.75362950291034 74.922 5 As 0.66666666666667 0.33333333333333 0.24637049708966 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.008929646805074 0.000000000000000 0.000000000000000 b -6.504464823402537 11.266063550177719 0.000000000000000 c 0.000000000000000 0.000000000000000 14.049408659999999 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.31738469994203 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.31738469994203 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.31738469994203 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.31738469994203 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.31738469994203 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.31738469994203 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.31738469994203 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.31738469994203 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.31738469994203 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.81738469994203 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.81738469994203 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.81738469994203 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.81738469994203 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.81738469994203 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.81738469994203 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.81738469994203 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.81738469994203 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.81738469994203 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.18261530005797 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.18261530005797 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.18261530005797 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.18261530005797 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.18261530005797 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.18261530005797 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.18261530005797 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.18261530005797 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.18261530005797 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.68261530005797 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.68261530005797 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.68261530005797 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.68261530005797 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.68261530005797 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.68261530005797 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.68261530005797 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.68261530005797 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.68261530005797 24.305 > 19 37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 37 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 37 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 37 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 37 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 37 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 37 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 37 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 37 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 37 55 As 0.11111111111111 0.22222222222222 0.37681475145517 74.922 > 55 56 As 0.44444444444444 0.22222222222222 0.37681475145517 74.922 > 55 57 As 0.77777777777778 0.22222222222222 0.37681475145517 74.922 > 55 58 As 0.11111111111111 0.55555555555556 0.37681475145517 74.922 > 55 59 As 0.44444444444444 0.55555555555556 0.37681475145517 74.922 > 55 60 As 0.77777777777778 0.55555555555556 0.37681475145517 74.922 > 55 61 As 0.11111111111111 0.88888888888889 0.37681475145517 74.922 > 55 62 As 0.44444444444444 0.88888888888889 0.37681475145517 74.922 > 55 63 As 0.77777777777778 0.88888888888889 0.37681475145517 74.922 > 55 64 As 0.11111111111111 0.22222222222222 0.87681475145517 74.922 > 55 65 As 0.44444444444444 0.22222222222222 0.87681475145517 74.922 > 55 66 As 0.77777777777778 0.22222222222222 0.87681475145517 74.922 > 55 67 As 0.11111111111111 0.55555555555556 0.87681475145517 74.922 > 55 68 As 0.44444444444444 0.55555555555556 0.87681475145517 74.922 > 55 69 As 0.77777777777778 0.55555555555556 0.87681475145517 74.922 > 55 70 As 0.11111111111111 0.88888888888889 0.87681475145517 74.922 > 55 71 As 0.44444444444444 0.88888888888889 0.87681475145517 74.922 > 55 72 As 0.77777777777778 0.88888888888889 0.87681475145517 74.922 > 55 73 As 0.22222222222222 0.11111111111111 0.12318524854483 74.922 > 73 74 As 0.55555555555556 0.11111111111111 0.12318524854483 74.922 > 73 75 As 0.88888888888889 0.11111111111111 0.12318524854483 74.922 > 73 76 As 0.22222222222222 0.44444444444444 0.12318524854483 74.922 > 73 77 As 0.55555555555556 0.44444444444444 0.12318524854483 74.922 > 73 78 As 0.88888888888889 0.44444444444444 0.12318524854483 74.922 > 73 79 As 0.22222222222222 0.77777777777778 0.12318524854483 74.922 > 73 80 As 0.55555555555556 0.77777777777778 0.12318524854483 74.922 > 73 81 As 0.88888888888889 0.77777777777778 0.12318524854483 74.922 > 73 82 As 0.22222222222222 0.11111111111111 0.62318524854483 74.922 > 73 83 As 0.55555555555556 0.11111111111111 0.62318524854483 74.922 > 73 84 As 0.88888888888889 0.11111111111111 0.62318524854483 74.922 > 73 85 As 0.22222222222222 0.44444444444444 0.62318524854483 74.922 > 73 86 As 0.55555555555556 0.44444444444444 0.62318524854483 74.922 > 73 87 As 0.88888888888889 0.44444444444444 0.62318524854483 74.922 > 73 88 As 0.22222222222222 0.77777777777778 0.62318524854483 74.922 > 73 89 As 0.55555555555556 0.77777777777778 0.62318524854483 74.922 > 73 90 As 0.88888888888889 0.77777777777778 0.62318524854483 74.922 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.5628234 -0.0000000 0.0000000 0.0000000 10.5628234 0.0000000 0.0000000 0.0000000 10.4791290 -------------------------- Born effective charges -------------------------- 1 Mg 1.8567177 -0.0000000 0.0000000 0.0000000 1.8567177 0.0000000 0.0000000 0.0000000 1.7799237 2 Mg 1.8567177 -0.0000000 0.0000000 0.0000000 1.8567177 0.0000000 0.0000000 0.0000000 1.7799237 3 Ca 2.5208681 -0.0000000 0.0000000 -0.0000000 2.5208681 0.0000000 0.0000000 0.0000000 2.5294685 4 As -3.1171517 0.0000000 0.0000000 -0.0000000 -3.1171517 0.0000000 0.0000000 0.0000000 -3.0446580 5 As -3.1171517 0.0000000 0.0000000 -0.0000000 -3.1171517 0.0000000 0.0000000 0.0000000 -3.0446580 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 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: 313, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 126 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 3.320 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.853 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.755 ( 0.000 0.000 0.000) 0.000 7.755 ( 0.000 0.000 0.000) 0.000 8.205 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 23.271 13.436 -0.223) 26.872 0.719 ( 29.979 17.308 -1.032) 34.632 1.087 ( 45.394 26.208 0.619) 52.420 3.338 ( 1.607 0.928 2.145) 2.836 3.400 ( 6.528 3.769 -2.334) 7.891 4.629 ( -1.374 -0.794 -0.776) 1.766 4.737 ( -7.655 -4.420 1.304) 8.935 5.177 ( 5.496 3.173 4.450) 7.751 5.325 ( -0.985 -0.568 -0.968) 1.493 7.318 ( -4.483 -2.588 -0.237) 5.182 7.747 ( -0.753 -0.435 0.630) 1.074 7.904 ( -16.114 -9.304 0.247) 18.609 8.329 ( 0.017 0.010 -1.000) 1.000 8.556 ( 10.100 5.831 1.492) 11.758 9.053 ( 1.728 0.997 -3.208) 3.778 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 22.088 12.753 -1.435) 25.546 1.409 ( 28.158 16.257 -1.911) 32.570 2.134 ( 42.816 24.720 1.191) 49.453 3.396 ( 3.197 1.846 4.339) 5.697 3.608 ( 10.456 6.037 -4.457) 12.870 4.535 ( -9.112 -5.261 4.592) 11.479 4.587 ( -1.960 -1.132 -1.985) 3.010 5.261 ( -1.310 -0.756 12.060) 12.155 5.317 ( 2.779 1.604 -6.804) 7.523 7.171 ( -7.796 -4.501 -1.548) 9.134 7.510 ( -16.413 -9.476 -0.286) 18.954 7.712 ( -2.382 -1.375 0.917) 2.899 8.327 ( -0.205 -0.118 -1.337) 1.357 8.759 ( 7.097 4.097 4.062) 9.146 9.101 ( 2.080 1.201 -5.956) 6.422 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 19.959 11.523 -3.098) 23.254 2.042 ( 25.260 14.584 -3.373) 29.362 3.093 ( 37.702 21.767 1.477) 43.559 3.482 ( 3.786 2.186 6.694) 7.995 3.862 ( 10.334 5.966 -7.105) 13.888 4.316 ( -9.037 -5.217 10.429) 14.753 4.546 ( -1.291 -0.745 -3.753) 4.038 5.173 ( -5.232 -3.021 6.404) 8.804 5.382 ( 1.719 0.993 -0.737) 2.118 6.941 ( -11.745 -6.781 -2.880) 13.865 7.183 ( -10.112 -5.838 -1.779) 11.812 7.628 ( -4.762 -2.749 0.776) 5.553 8.318 ( -0.518 -0.299 -0.869) 1.055 8.891 ( 3.990 2.303 6.887) 8.286 9.140 ( 1.063 0.614 -7.973) 8.067 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 16.674 9.627 -4.634) 19.803 2.596 ( 21.407 12.359 -5.546) 25.333 3.556 ( 2.094 1.209 8.635) 8.967 3.828 ( 16.232 9.372 -2.515) 18.911 4.070 ( 10.072 5.815 -6.158) 13.160 4.179 ( 1.858 1.073 17.893) 18.021 4.536 ( 0.624 0.360 -5.272) 5.321 5.029 ( -6.611 -3.817 4.950) 9.098 5.396 ( -0.372 -0.215 -0.562) 0.708 6.663 ( -10.414 -6.013 -2.531) 12.289 7.021 ( -4.451 -2.570 -3.983) 6.502 7.493 ( -6.323 -3.651 0.484) 7.318 8.302 ( -0.825 -0.476 -0.123) 0.961 8.950 ( 1.103 0.637 8.528) 8.623 9.148 ( -0.348 -0.201 -8.639) 8.649 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 11.859 6.847 -4.968) 14.567 3.047 ( 16.571 9.568 -8.660) 21.003 3.571 ( -0.707 -0.408 8.148) 8.189 3.782 ( -7.657 -4.421 7.565) 11.636 4.239 ( 3.526 2.036 0.418) 4.093 4.546 ( 16.876 9.744 5.293) 20.193 4.573 ( 2.171 1.254 -4.738) 5.361 4.881 ( -5.425 -3.132 2.668) 6.809 5.381 ( -0.498 -0.288 -0.821) 1.003 6.489 ( -3.865 -2.232 -1.482) 4.703 6.943 ( -2.610 -1.507 -4.232) 5.195 7.348 ( -5.505 -3.179 0.273) 6.363 8.281 ( -0.887 -0.512 0.282) 1.063 8.951 ( -0.740 -0.427 7.081) 7.132 9.129 ( -1.020 -0.589 -6.685) 6.788 ======================= Grid point 6 (7/126) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 4.590 2.650 -2.425) 5.829 3.374 ( 11.035 6.371 -12.004) 17.506 3.543 ( -1.043 -0.602 3.581) 3.778 3.598 ( -7.870 -4.544 12.566) 15.507 4.290 ( 0.971 0.561 -0.266) 1.153 4.618 ( 1.213 0.700 -1.859) 2.327 4.774 ( 0.530 0.306 1.616) 1.728 4.807 ( 1.762 1.018 0.985) 2.261 5.380 ( 0.242 0.140 -0.498) 0.571 6.467 ( 0.778 0.449 -0.148) 0.911 6.889 ( -1.648 -0.952 -2.039) 2.789 7.253 ( -2.189 -1.264 0.097) 2.530 8.265 ( -0.400 -0.231 0.172) 0.493 8.931 ( -0.621 -0.359 2.656) 2.752 9.109 ( -0.530 -0.306 -2.420) 2.497 ======================= Grid point 14 (8/126) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 13.493 23.371 0.000) 26.986 1.229 ( 16.650 28.839 0.000) 33.300 1.852 ( 24.902 43.132 0.000) 49.804 3.388 ( 2.030 3.517 0.000) 4.061 3.532 ( 5.252 9.096 0.000) 10.503 4.591 ( -1.535 -2.658 0.000) 3.070 4.594 ( -4.999 -8.658 0.000) 9.997 5.272 ( 2.909 5.038 0.000) 5.818 5.299 ( -1.177 -2.038 0.000) 2.353 7.219 ( -3.910 -6.773 0.000) 7.820 7.611 ( -9.860 -17.078 0.000) 19.720 7.734 ( -0.733 -1.269 0.000) 1.466 8.332 ( 0.112 0.194 0.000) 0.225 8.710 ( 4.453 7.714 0.000) 8.907 9.082 ( 0.946 1.638 0.000) 1.891 ======================= Grid point 15 (9/126) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 15.162 20.654 -1.267) 25.653 1.829 ( 19.913 23.408 -1.611) 30.774 2.748 ( 30.556 33.133 0.861) 45.080 3.476 ( 2.327 5.672 3.649) 7.135 3.751 ( 8.907 7.729 -3.707) 12.362 4.402 ( -7.149 -7.278 4.851) 11.296 4.533 ( -0.894 -3.894 -2.184) 4.553 5.230 ( -3.783 -2.635 3.901) 6.039 5.362 ( 2.299 2.438 -0.930) 3.478 7.048 ( -7.597 -7.111 -1.451) 10.506 7.259 ( -9.997 -13.971 -0.450) 17.185 7.690 ( -3.312 -1.065 0.479) 3.512 8.333 ( -0.498 0.549 -0.690) 1.013 8.845 ( 3.918 3.693 3.394) 6.364 9.111 ( 1.410 -0.348 -4.136) 4.383 ======================= Grid point 16 (10/126) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 13.509 18.279 -2.896) 22.913 2.395 ( 18.925 19.099 -3.646) 27.133 3.536 ( 14.790 12.652 3.577) 19.789 3.602 ( 13.507 16.560 3.695) 21.686 3.974 ( 8.071 4.722 -8.110) 12.378 4.215 ( -5.812 -3.772 13.620) 15.281 4.494 ( 1.335 -3.848 -4.477) 6.052 5.111 ( -5.944 -3.399 3.793) 7.828 5.397 ( 0.109 0.314 -0.319) 0.461 6.796 ( -11.519 -6.812 -1.807) 13.504 7.027 ( -3.153 -9.131 -2.443) 9.964 7.592 ( -6.407 -0.997 0.394) 6.497 8.325 ( -1.151 0.808 -0.511) 1.496 8.920 ( 2.206 0.347 6.636) 7.002 9.120 ( 1.236 -2.661 -6.898) 7.496 ======================= Grid point 17 (11/126) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 10.013 15.407 -4.089) 18.824 2.880 ( 15.853 14.718 -6.266) 22.521 3.611 ( -1.631 3.305 7.892) 8.711 3.885 ( -5.550 0.246 1.116) 5.667 4.185 ( 5.897 3.240 2.487) 7.173 4.335 ( 18.310 12.741 7.229) 23.449 4.508 ( 3.780 -2.374 -5.359) 6.974 4.967 ( -6.248 -2.480 2.557) 7.192 5.382 ( -0.819 -1.316 -0.650) 1.681 6.560 ( -7.785 -3.916 -1.234) 8.801 6.923 ( -0.220 -6.734 -3.764) 7.718 7.455 ( -7.636 -0.301 0.100) 7.643 8.309 ( -1.654 1.047 -0.070) 1.958 8.933 ( 0.617 -2.327 7.382) 7.765 9.104 ( 1.003 -4.028 -7.048) 8.180 ======================= Grid point 18 (12/126) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 4.485 11.540 -3.503) 12.867 3.246 ( 11.341 9.016 -8.875) 16.991 3.575 ( -3.659 -0.665 6.042) 7.095 3.762 ( -8.638 4.665 8.859) 13.224 4.277 ( 2.094 1.870 0.365) 2.831 4.559 ( 3.709 -1.680 -3.637) 5.460 4.701 ( 9.935 4.915 4.171) 11.843 4.858 ( -4.422 0.419 0.165) 4.445 5.359 ( 0.535 -2.166 -0.764) 2.359 6.460 ( -0.906 -0.753 -0.164) 1.189 6.860 ( 0.339 -6.148 -3.031) 6.863 7.336 ( -5.981 1.570 -0.079) 6.185 8.291 ( -1.680 1.414 0.121) 2.199 8.907 ( 0.484 -3.715 4.434) 5.805 9.080 ( 1.212 -4.073 -4.019) 5.849 ======================= Grid point 19 (13/126) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( -3.739 6.477 -0.000) 7.479 3.444 ( 1.186 -2.054 0.000) 2.372 3.489 ( -0.756 1.310 -0.000) 1.512 3.706 ( -6.517 11.288 -0.000) 13.035 4.303 ( -0.425 0.736 -0.000) 0.850 4.585 ( 1.539 -2.665 0.000) 3.077 4.806 ( 0.962 -1.666 0.000) 1.923 4.820 ( -2.042 3.536 -0.000) 4.083 5.354 ( 1.546 -2.678 0.000) 3.092 6.464 ( 0.413 -0.715 -0.000) 0.825 6.824 ( 2.722 -4.715 0.000) 5.445 7.289 ( -2.334 4.042 -0.000) 4.667 8.283 ( -1.092 1.891 0.000) 2.184 8.890 ( 1.943 -3.365 -0.000) 3.885 9.069 ( 2.026 -3.509 0.000) 4.052 ======================= Grid point 29 (14/126) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 12.303 21.310 0.000) 24.606 2.325 ( 13.986 24.224 0.000) 27.972 3.418 ( 17.036 29.506 0.000) 34.071 3.618 ( 5.222 9.045 0.000) 10.444 3.913 ( 4.435 7.682 0.000) 8.870 4.257 ( -3.610 -6.253 0.000) 7.221 4.452 ( -1.907 -3.303 0.000) 3.814 5.148 ( -3.069 -5.316 0.000) 6.139 5.399 ( 0.440 0.763 0.000) 0.881 6.893 ( -4.775 -8.270 0.000) 9.550 6.979 ( -6.945 -12.030 0.000) 13.891 7.653 ( -1.634 -2.830 0.000) 3.267 8.342 ( 0.173 0.299 0.000) 0.345 8.899 ( 0.893 1.547 0.000) 1.786 9.086 ( -1.162 -2.013 0.000) 2.324 ======================= Grid point 30 (15/126) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 10.150 19.147 -1.438) 21.718 2.796 ( 13.302 19.275 -2.516) 23.554 3.665 ( 0.173 3.262 3.651) 4.899 3.971 ( 1.949 11.128 -3.540) 11.839 4.082 ( 10.636 6.762 1.480) 12.690 4.226 ( 5.954 7.983 7.905) 12.715 4.422 ( 2.143 -2.354 -4.140) 5.223 5.024 ( -4.394 -5.076 0.862) 6.769 5.387 ( -1.232 -1.503 -0.197) 1.954 6.681 ( -10.010 -4.227 0.400) 10.873 6.826 ( 0.977 -10.015 -2.233) 10.308 7.570 ( -5.019 -1.565 0.016) 5.257 8.344 ( -0.660 0.957 -0.266) 1.193 8.906 ( -0.245 -1.524 4.161) 4.438 9.036 ( 0.061 -5.236 -3.960) 6.565 ======================= Grid point 31 (16/126) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( 5.616 16.403 -2.267) 17.485 3.170 ( 9.779 12.807 -4.997) 16.870 3.634 ( -3.596 -1.456 4.434) 5.891 3.976 ( -6.489 9.451 3.711) 12.050 4.249 ( 4.299 3.647 3.678) 6.731 4.473 ( 4.510 -0.409 -5.864) 7.410 4.565 ( 11.985 8.481 4.229) 15.280 4.912 ( -2.791 -3.139 -0.279) 4.210 5.335 ( -1.387 -3.471 -0.542) 3.777 6.506 ( -5.700 -1.386 0.825) 5.924 6.764 ( 1.968 -8.315 -2.844) 9.005 7.460 ( -5.952 0.243 -0.196) 5.960 8.340 ( -1.402 1.856 -0.191) 2.334 8.863 ( -0.889 -4.056 4.353) 6.016 8.993 ( 1.947 -6.427 -3.910) 7.771 ======================= Grid point 32 (17/126) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( -1.419 12.504 -1.285) 12.650 3.391 ( 4.816 4.901 -4.582) 8.259 3.545 ( -3.889 -1.249 3.792) 5.573 3.979 ( -7.778 14.966 3.256) 17.178 4.320 ( 0.278 2.331 1.105) 2.595 4.536 ( 2.188 -0.264 -2.246) 3.147 4.743 ( 4.294 -0.644 1.992) 4.777 4.876 ( -0.446 0.896 -0.866) 1.323 5.282 ( 1.154 -5.493 -0.380) 5.626 6.453 ( -0.336 -0.044 0.738) 0.812 6.719 ( 2.195 -7.042 -1.499) 7.527 7.384 ( -3.792 2.496 -0.151) 4.542 8.335 ( -1.755 2.717 -0.051) 3.235 8.814 ( 1.063 -4.801 1.439) 5.123 8.973 ( 2.956 -6.122 -1.212) 6.905 ======================= Grid point 43 (18/126) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 9.256 16.032 0.000) 18.512 3.152 ( 8.514 14.746 0.000) 17.028 3.659 ( -1.717 -2.975 0.000) 3.435 4.127 ( 2.774 4.805 0.000) 5.548 4.203 ( 4.701 8.143 0.000) 9.403 4.418 ( 1.211 2.097 0.000) 2.422 4.494 ( 7.307 12.656 0.000) 14.614 4.913 ( -3.062 -5.303 0.000) 6.123 5.332 ( -2.243 -3.884 0.000) 4.485 6.608 ( -2.816 -4.877 0.000) 5.631 6.647 ( -3.058 -5.297 0.000) 6.116 7.520 ( -1.840 -3.186 0.000) 3.679 8.363 ( 0.546 0.946 0.000) 1.092 8.865 ( -1.452 -2.515 0.000) 2.905 8.920 ( -3.131 -5.424 0.000) 6.263 ======================= Grid point 44 (19/126) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( 3.769 13.405 -0.709) 13.943 3.376 ( 4.066 7.057 -1.748) 8.330 3.584 ( -2.657 -2.816 1.547) 4.169 4.223 ( -0.773 12.353 -0.485) 12.387 4.356 ( 0.478 7.697 6.013) 9.779 4.498 ( 3.811 2.767 -4.506) 6.518 4.667 ( 3.823 1.666 1.363) 4.387 4.840 ( 1.480 -3.570 -0.897) 3.967 5.229 ( -2.782 -7.116 -0.182) 7.643 6.496 ( -4.465 0.125 1.712) 4.783 6.603 ( 2.662 -6.888 -2.034) 7.659 7.454 ( -2.699 -0.796 -0.109) 2.816 8.383 ( -0.286 2.314 -0.089) 2.333 8.785 ( -3.066 -3.208 1.494) 4.683 8.856 ( 2.264 -6.542 -1.327) 7.049 ======================= Grid point 45 (20/126) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( -5.204 9.014 0.000) 10.409 3.450 ( -0.840 1.454 0.000) 1.679 3.535 ( 0.108 -0.186 -0.000) 0.215 4.317 ( -9.488 16.434 0.000) 18.976 4.368 ( -1.353 2.343 -0.000) 2.706 4.549 ( -0.796 1.379 0.000) 1.592 4.696 ( 1.820 -3.153 -0.000) 3.641 4.875 ( 0.914 -1.583 -0.000) 1.828 5.138 ( 4.529 -7.845 0.000) 9.058 6.460 ( -0.540 0.936 -0.000) 1.081 6.589 ( 3.102 -5.372 0.000) 6.203 7.424 ( -0.741 1.283 0.000) 1.482 8.394 ( -1.588 2.751 0.000) 3.176 8.737 ( 1.266 -2.192 0.000) 2.531 8.843 ( 3.504 -6.069 -0.000) 7.008 ======================= Grid point 58 (21/126) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.147 ( 3.461 5.995 0.000) 6.923 3.468 ( 1.461 2.530 0.000) 2.921 3.528 ( -1.429 -2.475 0.000) 2.858 4.389 ( 2.417 4.186 0.000) 4.833 4.554 ( 4.042 7.002 0.000) 8.085 4.574 ( 2.205 3.820 0.000) 4.410 4.655 ( -1.273 -2.205 0.000) 2.547 4.811 ( 2.050 3.550 0.000) 4.099 5.040 ( -6.190 -10.721 0.000) 12.380 6.495 ( -0.810 -1.403 0.000) 1.620 6.507 ( -0.587 -1.017 0.000) 1.175 7.436 ( -0.357 -0.619 0.000) 0.715 8.427 ( 0.900 1.558 0.000) 1.799 8.734 ( -1.205 -2.086 0.000) 2.409 8.754 ( -1.329 -2.302 0.000) 2.659 ======================= Grid point 181 (22/126) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.000 0.000 33.941) 33.941 0.702 ( 0.000 0.000 33.941) 33.941 1.022 ( 0.000 0.000 49.252) 49.252 3.213 ( 0.000 0.000 -10.145) 10.145 3.213 ( 0.000 0.000 -10.145) 10.145 4.683 ( 0.000 0.000 3.221) 3.221 4.683 ( 0.000 0.000 3.221) 3.221 4.753 ( 0.000 0.000 -9.957) 9.957 6.660 ( -0.000 0.000 -9.088) 9.088 7.503 ( 0.000 0.000 10.321) 10.321 7.759 ( -0.000 0.000 0.367) 0.367 7.759 ( 0.000 -0.000 0.367) 0.367 8.326 ( 0.000 0.000 -0.219) 0.219 8.326 ( 0.000 -0.000 -0.219) 0.219 8.628 ( 0.000 0.000 -0.311) 0.311 ======================= Grid point 182 (23/126) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 17.169 9.913 19.368) 27.716 0.884 ( 13.509 7.799 25.715) 30.076 1.567 ( 33.631 19.417 34.364) 51.855 3.250 ( 4.593 2.652 -11.820) 12.955 3.274 ( 3.566 2.059 -8.330) 9.292 4.637 ( -2.483 -1.434 -5.514) 6.215 4.651 ( -2.147 -1.240 2.776) 3.722 4.944 ( 11.018 6.361 -7.617) 14.829 5.931 ( -26.344 -15.210 20.257) 36.547 7.427 ( -5.902 -3.407 9.572) 11.750 7.761 ( -0.451 -0.261 0.681) 0.858 7.900 ( -13.672 -7.893 -0.518) 15.795 8.309 ( -0.536 -0.310 -0.845) 1.047 8.407 ( 16.194 9.350 -12.556) 22.524 8.886 ( 9.025 5.211 -4.270) 11.262 ======================= Grid point 183 (24/126) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 16.986 9.807 15.730) 25.142 1.361 ( 24.703 14.262 1.861) 28.585 2.417 ( 36.780 21.235 21.949) 47.807 3.382 ( 5.571 3.216 -5.830) 8.681 3.413 ( 8.646 4.992 -13.336) 16.659 4.569 ( -2.924 -1.688 -1.069) 3.542 4.585 ( -3.345 -1.931 1.812) 4.266 5.175 ( 7.786 4.495 -7.308) 11.586 5.534 ( -10.738 -6.199 11.683) 17.036 7.229 ( -10.541 -6.086 6.493) 13.795 7.506 ( -17.200 -9.930 -0.068) 19.861 7.729 ( -2.404 -1.388 0.669) 2.855 8.301 ( -0.111 -0.064 -1.004) 1.012 8.741 ( 11.566 6.678 -7.371) 15.254 9.010 ( 2.892 1.670 0.388) 3.362 ======================= Grid point 184 (25/126) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 16.298 9.410 8.637) 20.706 1.932 ( 22.978 13.266 -5.151) 27.028 3.241 ( 30.605 17.670 8.903) 36.444 3.532 ( 6.851 3.955 -2.350) 8.252 3.643 ( 11.572 6.681 -10.073) 16.734 4.502 ( -3.416 -1.972 -0.018) 3.944 4.515 ( -1.407 -0.812 7.067) 7.252 5.282 ( -2.046 -1.181 0.796) 2.493 5.346 ( -2.859 -1.650 -0.386) 3.323 6.941 ( -13.301 -7.679 2.815) 15.614 7.146 ( -12.386 -7.151 -1.544) 14.386 7.644 ( -4.811 -2.777 0.668) 5.595 8.300 ( -0.061 -0.035 -0.786) 0.789 8.943 ( 4.623 2.669 -8.107) 9.707 9.071 ( 3.455 1.995 7.857) 8.812 ======================= Grid point 185 (26/126) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 13.947 8.052 3.175) 16.415 2.431 ( 18.912 10.919 -9.422) 23.784 3.669 ( 7.497 4.328 -12.077) 14.859 3.683 ( 5.154 2.976 2.788) 6.573 4.082 ( 21.506 12.417 6.487) 25.667 4.440 ( -1.351 -0.780 -3.201) 3.561 4.517 ( 2.474 1.428 14.274) 14.557 5.107 ( -8.869 -5.121 2.144) 10.463 5.359 ( 0.517 0.299 -3.381) 3.433 6.646 ( -10.599 -6.119 0.981) 12.278 6.925 ( -6.573 -3.795 -4.572) 8.860 7.510 ( -6.137 -3.543 1.107) 7.172 8.294 ( -0.523 -0.302 -0.646) 0.884 8.963 ( -1.610 -0.930 -7.719) 7.940 9.178 ( 4.413 2.548 11.678) 12.742 ======================= Grid point 186 (27/126) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 10.745 6.204 -0.855) 12.436 2.819 ( 13.802 7.968 -12.924) 20.519 3.741 ( -0.595 -0.343 7.769) 7.799 3.775 ( 2.347 1.355 -5.710) 6.320 4.333 ( 0.924 0.533 6.948) 7.029 4.457 ( 2.822 1.629 -6.022) 6.847 4.720 ( 11.224 6.480 10.237) 16.516 4.903 ( -7.411 -4.279 -0.366) 8.565 5.370 ( 0.681 0.393 -0.728) 1.071 6.480 ( -2.920 -1.686 0.431) 3.399 6.816 ( -3.150 -1.819 -7.023) 7.909 7.371 ( -5.238 -3.024 1.868) 6.330 8.276 ( -0.947 -0.547 -0.788) 1.348 8.902 ( -3.078 -1.777 -6.853) 7.720 9.259 ( 2.474 1.428 13.646) 13.942 ======================= Grid point 187 (28/126) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 6.488 3.746 -2.527) 7.906 3.088 ( 9.269 5.351 -15.671) 18.977 3.668 ( -4.933 -2.848 8.038) 9.851 3.767 ( -3.912 -2.259 4.371) 6.286 4.308 ( -1.417 -0.818 2.066) 2.636 4.547 ( 3.981 2.299 -4.925) 6.737 4.749 ( -2.763 -1.595 -3.452) 4.701 4.895 ( 0.805 0.465 6.963) 7.024 5.395 ( 1.309 0.756 1.492) 2.123 6.486 ( 1.637 0.945 1.878) 2.665 6.773 ( 0.207 0.120 -8.359) 8.362 7.280 ( -2.151 -1.242 2.425) 3.471 8.255 ( -0.690 -0.399 -1.115) 1.370 8.835 ( -2.310 -1.333 -6.453) 6.982 9.302 ( 1.321 0.763 14.758) 14.836 ======================= Grid point 188 (29/126) ======================= q-point: (-0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( -0.208 -0.120 -0.157) 0.287 3.270 ( 5.566 3.213 -18.629) 19.707 3.541 ( -5.237 -3.024 3.375) 6.926 3.577 ( -10.728 -6.194 8.129) 14.817 4.298 ( 0.322 0.186 -0.201) 0.422 4.619 ( 1.839 1.062 -1.786) 2.775 4.734 ( 0.284 0.164 -2.099) 2.124 4.821 ( -6.077 -3.508 2.726) 7.528 5.415 ( 0.123 0.071 2.553) 2.557 6.491 ( -0.419 -0.242 2.014) 2.072 6.847 ( 5.039 2.909 -5.616) 8.086 7.277 ( 1.886 1.089 2.336) 3.193 8.249 ( 0.229 0.132 -1.346) 1.372 8.802 ( -0.449 -0.259 -6.072) 6.094 9.328 ( 0.930 0.537 14.261) 14.301 ======================= Grid point 189 (30/126) ======================= q-point: (-0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( -8.946 -5.165 5.717) 11.806 3.119 ( -17.598 -10.160 -4.200) 20.750 3.438 ( -3.439 -1.985 -4.263) 5.826 3.535 ( 6.895 3.981 -11.145) 13.697 4.295 ( -1.140 -0.658 3.614) 3.846 4.518 ( -17.236 -9.951 2.600) 20.072 4.636 ( -0.157 -0.090 1.287) 1.299 4.816 ( 3.831 2.212 -3.085) 5.393 5.405 ( -0.659 -0.380 1.360) 1.558 6.537 ( 5.123 2.958 2.936) 6.604 6.962 ( 4.375 2.526 -2.317) 5.558 7.362 ( 4.965 2.867 1.568) 5.943 8.266 ( 1.154 0.666 -1.159) 1.766 8.806 ( 0.527 0.304 -5.639) 5.672 9.343 ( 0.283 0.163 12.237) 12.242 ======================= Grid point 190 (31/126) ======================= q-point: (-0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( -15.617 -9.016 10.528) 20.881 2.628 ( -23.093 -13.333 -2.349) 26.769 3.365 ( -3.022 -1.745 -9.529) 10.147 3.693 ( 3.126 1.805 -17.672) 18.037 3.993 ( -24.882 -14.366 4.231) 29.042 4.246 ( -2.143 -1.237 9.202) 9.529 4.626 ( -0.367 -0.212 3.173) 3.201 4.936 ( 5.913 3.414 -3.519) 7.681 5.389 ( -0.790 -0.456 -1.131) 1.452 6.735 ( 11.244 6.492 4.088) 13.612 7.063 ( 4.647 2.683 -0.039) 5.367 7.493 ( 5.727 3.306 0.491) 6.631 8.299 ( 1.506 0.869 -0.475) 1.803 8.811 ( -0.503 -0.291 -5.195) 5.228 9.334 ( -1.230 -0.710 9.308) 9.416 ======================= Grid point 191 (32/126) ======================= q-point: (-0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -19.020 -10.981 13.962) 26.024 2.043 ( -26.061 -15.046 -1.716) 30.141 3.216 ( -33.139 -19.133 11.532) 39.965 3.291 ( -3.127 -1.806 -11.428) 11.985 3.751 ( -5.942 -3.430 -16.131) 17.529 4.275 ( 5.394 3.114 5.847) 8.543 4.627 ( 0.530 0.306 3.702) 3.752 5.068 ( 4.261 2.460 -3.830) 6.235 5.372 ( 0.049 0.028 -1.267) 1.268 7.037 ( 12.989 7.499 5.635) 16.022 7.208 ( 8.596 4.963 0.597) 9.944 7.616 ( 4.394 2.537 -0.336) 5.085 8.331 ( 1.155 0.667 0.329) 1.373 8.768 ( -3.341 -1.929 -5.223) 6.493 9.280 ( -3.450 -1.992 5.765) 7.008 ======================= Grid point 192 (33/126) ======================= q-point: (-0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -19.343 -11.168 18.552) 29.036 1.412 ( -26.746 -15.442 2.647) 30.996 2.389 ( -35.977 -20.772 21.622) 46.833 3.226 ( -2.126 -1.227 -11.703) 11.957 3.544 ( -10.074 -5.816 -10.731) 15.826 4.445 ( 7.617 4.398 -2.308) 9.094 4.649 ( 1.200 0.693 3.588) 3.847 5.079 ( -3.762 -2.172 -7.134) 8.352 5.466 ( 9.385 5.419 7.392) 13.118 7.278 ( 7.804 4.506 7.781) 11.906 7.515 ( 16.167 9.334 0.218) 18.670 7.697 ( 2.478 1.431 -0.514) 2.907 8.349 ( 0.273 0.158 0.699) 0.767 8.642 ( -7.628 -4.404 -6.899) 11.188 9.164 ( -6.594 -3.807 0.830) 7.659 ======================= Grid point 193 (34/126) ======================= q-point: (-0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -18.363 -10.602 18.734) 28.294 0.898 ( -14.726 -8.502 26.814) 31.751 1.557 ( -32.945 -19.021 34.221) 51.169 3.197 ( -0.298 -0.172 -11.252) 11.258 3.326 ( -7.604 -4.390 -9.386) 12.853 4.599 ( 5.051 2.916 -5.356) 7.918 4.676 ( 0.875 0.505 3.414) 3.560 4.921 ( -8.782 -5.070 -7.639) 12.696 5.887 ( 28.994 16.740 19.856) 38.925 7.432 ( 5.051 2.916 9.591) 11.226 7.739 ( 1.212 0.700 -0.148) 1.407 7.897 ( 14.046 8.109 -0.152) 16.220 8.344 ( -0.594 -0.343 0.444) 0.817 8.386 ( -14.311 -8.263 -11.882) 20.353 8.939 ( -13.439 -7.759 -5.712) 16.536 ======================= Grid point 195 (35/126) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 9.397 19.483 18.592) 28.523 1.225 ( 12.769 25.874 5.472) 29.368 2.167 ( 21.593 35.392 24.944) 48.384 3.264 ( 6.096 1.470 -11.083) 12.734 3.439 ( 1.538 10.595 -9.505) 14.316 4.522 ( -0.627 -7.493 -2.826) 8.032 4.648 ( -2.067 -0.956 2.588) 3.447 5.088 ( 7.029 6.086 -7.958) 12.239 5.570 ( -5.065 -14.820 12.476) 20.023 7.307 ( -6.006 -7.657 7.557) 12.322 7.614 ( -10.076 -17.201 0.270) 19.937 7.737 ( 0.505 -1.826 0.218) 1.907 8.322 ( -1.715 0.979 -0.956) 2.194 8.633 ( 9.182 9.518 -6.820) 14.881 9.048 ( -1.768 8.098 -1.425) 8.410 ======================= Grid point 196 (36/126) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 11.053 19.115 11.833) 25.052 1.753 ( 17.076 22.766 -2.995) 28.616 2.943 ( 26.922 28.071 14.763) 41.602 3.427 ( 9.174 3.450 -7.996) 12.649 3.594 ( 4.003 10.025 -10.080) 14.769 4.436 ( 0.099 -7.976 0.849) 8.022 4.590 ( -3.130 -0.514 4.533) 5.532 5.237 ( 4.660 0.256 -4.371) 6.394 5.387 ( -4.102 -5.668 3.892) 8.006 7.077 ( -10.458 -8.080 3.933) 13.788 7.250 ( -11.269 -13.962 -0.343) 17.945 7.702 ( -2.896 -1.415 0.541) 3.268 8.310 ( -0.703 0.689 -1.289) 1.622 8.866 ( 8.325 4.656 -3.131) 10.039 9.068 ( -1.745 3.095 2.141) 4.148 ======================= Grid point 197 (37/126) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 9.728 17.795 6.144) 21.191 2.264 ( 16.176 18.495 -7.611) 25.723 3.530 ( 12.416 6.993 -7.345) 16.031 3.669 ( 7.188 10.717 -1.072) 12.949 3.854 ( 17.665 14.500 2.765) 23.020 4.370 ( 1.681 -7.510 1.021) 7.763 4.546 ( -1.509 1.074 9.513) 9.692 5.178 ( -5.259 -6.843 2.416) 8.962 5.352 ( 0.494 0.613 -4.390) 4.460 6.790 ( -12.318 -6.596 1.250) 14.029 6.971 ( -6.339 -9.546 -2.470) 11.722 7.605 ( -6.257 -1.223 0.714) 6.416 8.307 ( -0.574 0.573 -1.065) 1.338 8.980 ( -0.288 0.835 -6.496) 6.556 9.095 ( 4.824 -0.227 9.977) 11.085 ======================= Grid point 198 (38/126) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 7.103 15.755 1.605) 17.357 2.690 ( 12.837 14.000 -11.238) 22.070 3.691 ( 4.486 -0.010 -4.919) 6.657 3.814 ( 0.263 7.606 -0.368) 7.619 4.286 ( 8.191 5.028 5.386) 11.018 4.376 ( 6.194 -1.903 -3.593) 7.409 4.610 ( 7.592 6.526 14.207) 17.380 4.993 ( -7.590 -5.672 -0.417) 9.485 5.355 ( 0.310 -0.815 -2.319) 2.477 6.551 ( -7.856 -3.113 0.301) 8.455 6.818 ( -2.185 -6.477 -5.386) 8.703 7.470 ( -7.291 -0.655 1.178) 7.415 8.298 ( -1.176 0.723 -0.876) 1.634 8.930 ( -2.990 -2.404 -5.600) 6.788 9.184 ( 5.340 -1.957 12.154) 13.419 ======================= Grid point 199 (39/126) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 3.727 13.008 -1.283) 13.592 3.001 ( 8.714 9.482 -14.091) 19.090 3.698 ( -1.810 -3.274 4.533) 5.878 3.855 ( -3.277 5.919 1.776) 6.995 4.342 ( -1.530 0.805 4.761) 5.065 4.464 ( 5.575 -0.162 -4.830) 7.378 4.822 ( -5.342 -0.485 -3.341) 6.319 4.844 ( 6.187 1.925 8.894) 11.004 5.359 ( 1.762 -1.596 0.424) 2.415 6.470 ( -0.027 0.267 0.867) 0.908 6.742 ( 0.152 -5.159 -7.399) 9.021 7.353 ( -5.527 0.981 1.670) 5.857 8.282 ( -1.641 1.196 -0.945) 2.239 8.850 ( -2.277 -3.248 -5.273) 6.598 9.239 ( 4.047 -3.302 13.846) 14.799 ======================= Grid point 200 (40/126) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( -1.126 9.036 -1.203) 9.185 3.204 ( 5.756 5.405 -15.940) 17.789 3.590 ( -4.998 -4.044 5.357) 8.369 3.785 ( -11.166 4.111 5.313) 13.031 4.309 ( -1.559 0.579 0.162) 1.671 4.557 ( 4.371 -0.438 -2.686) 5.148 4.763 ( -1.463 1.242 -3.324) 3.839 4.879 ( -2.635 -0.976 5.054) 5.783 5.381 ( 2.447 -2.141 2.212) 3.933 6.483 ( 0.168 -1.466 1.739) 2.281 6.747 ( 5.582 -2.369 -6.862) 9.157 7.308 ( -1.968 3.458 1.771) 4.355 8.270 ( -1.327 1.847 -1.202) 2.572 8.797 ( -0.367 -2.120 -4.910) 5.360 9.267 ( 3.566 -4.050 14.226) 15.215 ======================= Grid point 202 (41/126) ======================= q-point: (-0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( -8.585 3.360 2.857) 9.651 3.253 ( -5.746 -5.057 -11.690) 13.973 3.501 ( -0.797 1.194 -0.304) 1.468 3.601 ( -11.299 6.696 -2.093) 13.300 4.298 ( -0.521 -0.630 1.131) 1.395 4.599 ( 1.592 -2.066 0.376) 2.635 4.681 ( -9.153 -5.606 2.082) 10.933 4.834 ( -0.932 4.376 -1.681) 4.780 5.391 ( 1.120 -2.162 2.103) 3.217 6.480 ( 2.625 -0.484 1.571) 3.097 6.851 ( 7.370 -2.236 -3.475) 8.449 7.353 ( 1.609 5.617 1.466) 6.024 8.275 ( -0.449 2.249 -1.384) 2.679 8.793 ( 1.100 -0.206 -4.330) 4.472 9.285 ( 3.403 -4.611 12.906) 14.121 ======================= Grid point 203 (42/126) ======================= q-point: (-0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( -16.025 -1.878 7.667) 17.864 2.911 ( -20.748 -9.150 -3.813) 22.995 3.451 ( -5.548 2.427 -7.001) 9.257 3.662 ( 3.730 7.839 -15.256) 17.553 4.258 ( -1.714 -2.980 5.858) 6.792 4.305 ( -22.274 -9.724 4.031) 24.636 4.604 ( 0.578 -2.145 3.478) 4.127 4.910 ( 3.104 5.667 -2.576) 6.957 5.386 ( 0.388 -1.286 -0.318) 1.380 6.601 ( 9.220 3.342 2.605) 10.147 6.948 ( 7.120 -3.405 -1.209) 7.984 7.465 ( 3.589 6.306 0.880) 7.309 8.297 ( 0.333 1.951 -1.231) 2.331 8.818 ( 0.576 1.391 -3.559) 3.865 9.289 ( 2.550 -5.318 10.276) 11.849 ======================= Grid point 204 (43/126) ======================= q-point: (-0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( -20.698 -4.539 10.768) 23.768 2.391 ( -26.370 -9.351 -3.048) 28.144 3.374 ( -6.290 1.970 -10.605) 12.487 3.637 ( -24.020 -6.499 0.302) 24.886 3.829 ( -9.541 -1.580 -10.450) 14.238 4.227 ( 2.193 0.125 8.985) 9.249 4.599 ( 1.382 -1.757 4.761) 5.259 5.042 ( 4.305 5.965 -2.641) 7.816 5.374 ( -0.469 -0.880 -2.404) 2.603 6.854 ( 13.783 4.838 3.539) 15.030 7.054 ( 9.297 -3.045 0.180) 9.784 7.591 ( 3.465 5.237 0.221) 6.283 8.321 ( 0.664 0.835 -0.848) 1.363 8.826 ( -2.268 2.396 -2.915) 4.403 9.260 ( 0.676 -6.089 6.946) 9.262 ======================= Grid point 205 (44/126) ======================= q-point: (-0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -22.700 -4.715 13.870) 27.016 1.804 ( -29.364 -7.760 -1.386) 30.404 2.923 ( -38.045 -7.648 14.884) 41.563 3.317 ( -6.527 3.836 -10.691) 13.100 3.665 ( -9.419 -4.519 -12.070) 15.963 4.351 ( 7.487 4.074 1.601) 8.672 4.619 ( 2.186 -0.786 4.465) 5.033 5.145 ( -0.726 4.657 -4.542) 6.546 5.381 ( 3.558 0.735 1.140) 3.808 7.127 ( 11.618 0.751 5.569) 12.906 7.264 ( 16.931 1.033 -0.041) 16.962 7.685 ( 2.190 3.155 -0.033) 3.840 8.333 ( 0.509 -0.790 -0.676) 1.158 8.775 ( -6.856 2.919 -3.368) 8.178 9.184 ( -2.080 -6.631 3.071) 7.598 ======================= Grid point 210 (45/126) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 8.905 20.736 8.861) 24.244 2.254 ( 10.380 25.346 -5.240) 27.886 3.417 ( 9.493 10.482 -6.924) 15.746 3.604 ( 14.975 18.965 2.781) 24.324 3.803 ( 4.777 10.753 -7.756) 14.093 4.270 ( 0.280 -7.433 4.007) 8.449 4.572 ( -1.526 -0.775 7.543) 7.734 5.147 ( 0.345 -6.926 -0.117) 6.935 5.358 ( -0.328 0.665 -3.870) 3.940 6.909 ( -7.349 -9.417 1.637) 12.057 6.976 ( -8.722 -10.819 -0.284) 13.900 7.659 ( -1.243 -3.015 0.316) 3.277 8.322 ( -0.494 0.340 -1.695) 1.798 8.916 ( 6.762 0.233 0.626) 6.795 9.120 ( -6.003 1.938 3.933) 7.434 ======================= Grid point 211 (46/126) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 6.983 19.333 4.617) 21.068 2.667 ( 9.330 20.211 -8.893) 23.971 3.600 ( 5.999 1.156 -9.309) 11.134 3.886 ( 3.547 10.170 -5.744) 12.207 4.174 ( 10.187 8.449 6.365) 14.686 4.236 ( 7.427 1.084 0.729) 7.541 4.575 ( 2.158 2.238 12.097) 12.490 5.036 ( -4.288 -6.617 0.339) 7.893 5.351 ( -0.751 -0.839 -3.641) 3.811 6.679 ( -9.698 -4.653 -0.707) 10.780 6.773 ( -2.681 -9.067 -2.151) 9.696 7.577 ( -4.910 -1.902 0.367) 5.279 8.321 ( -0.325 0.799 -1.579) 1.799 8.976 ( -2.578 -1.266 -1.964) 3.479 9.058 ( 2.978 -3.109 9.864) 10.763 ======================= Grid point 212 (47/126) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 3.393 17.519 1.416) 17.900 2.985 ( 6.482 14.224 -11.876) 19.631 3.662 ( 1.956 -2.872 -2.607) 4.343 3.993 ( -2.847 9.668 0.973) 10.126 4.279 ( 8.805 -0.561 -5.255) 10.269 4.433 ( 0.848 4.295 5.314) 6.885 4.734 ( 8.376 3.235 10.055) 13.481 4.894 ( -4.353 -2.799 -0.897) 5.253 5.320 ( -0.267 -2.777 -1.220) 3.045 6.512 ( -4.980 -1.056 -0.665) 5.134 6.671 ( 0.140 -7.549 -4.969) 9.038 7.465 ( -5.733 -0.242 0.544) 5.764 8.324 ( -0.908 1.784 -1.088) 2.278 8.872 ( -4.536 -2.932 -1.569) 5.624 9.103 ( 5.537 -5.651 11.631) 14.067 ======================= Grid point 213 (48/126) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( -1.316 14.562 0.062) 14.621 3.190 ( 3.672 8.479 -13.219) 16.129 3.615 ( -2.275 -4.513 2.267) 5.539 4.020 ( -6.299 10.109 1.107) 11.962 4.371 ( -3.128 1.926 2.201) 4.282 4.477 ( 4.353 1.562 -2.371) 5.198 4.764 ( 0.689 -3.451 -2.253) 4.178 4.904 ( 0.377 2.242 5.710) 6.146 5.298 ( 2.354 -4.475 1.591) 5.301 6.470 ( -0.529 -0.704 0.903) 1.261 6.625 ( 3.294 -5.590 -6.943) 9.503 7.389 ( -3.413 1.997 0.655) 4.008 8.324 ( -1.707 2.828 -0.869) 3.416 8.784 ( -1.613 -2.639 -1.516) 3.444 9.131 ( 4.993 -6.902 12.774) 15.354 ======================= Grid point 214 (49/126) ======================= q-point: (-0.54 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( -7.894 9.169 1.706) 12.219 3.280 ( -0.672 1.539 -13.060) 13.167 3.535 ( -1.930 -0.848 1.233) 2.442 3.929 ( -14.535 9.518 -0.638) 17.385 4.318 ( -2.494 -0.027 -0.096) 2.496 4.555 ( 2.333 0.339 -0.358) 2.384 4.732 ( -2.124 -3.386 0.586) 4.040 4.900 ( -1.997 2.036 1.964) 3.463 5.314 ( 3.982 -4.032 2.437) 6.169 6.442 ( 0.140 -1.772 -0.363) 1.814 6.685 ( 7.330 -3.701 -4.195) 9.221 7.392 ( 0.165 4.069 0.554) 4.110 8.322 ( -1.747 2.874 -1.224) 3.579 8.768 ( 1.282 -0.039 -0.834) 1.529 9.144 ( 4.924 -7.626 12.329) 15.310 ======================= Grid point 215 (50/126) ======================= q-point: (-0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( -15.074 2.332 4.742) 15.973 3.143 ( -13.021 -4.833 -8.235) 16.147 3.537 ( -0.731 2.125 -4.148) 4.718 3.809 ( -8.751 12.206 -9.234) 17.630 4.257 ( -2.631 -3.559 2.385) 5.028 4.525 ( -8.279 -4.724 2.167) 9.776 4.611 ( -4.774 -0.443 4.798) 6.783 4.913 ( 1.557 2.497 0.115) 2.945 5.343 ( 2.658 -2.111 0.156) 3.397 6.491 ( 5.836 1.916 -0.419) 6.156 6.770 ( 7.272 -5.348 -1.879) 9.220 7.469 ( 2.930 4.803 0.406) 5.640 8.322 ( -0.960 1.841 -1.745) 2.713 8.818 ( 2.019 3.164 0.329) 3.768 9.151 ( 4.780 -7.978 10.201) 13.804 ======================= Grid point 216 (51/126) ======================= q-point: (-0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -19.897 -1.668 6.715) 21.066 2.756 ( -22.792 -6.051 -5.693) 24.259 3.515 ( -4.874 3.597 -9.652) 11.396 3.828 ( -4.798 7.177 -14.572) 16.937 4.164 ( -19.436 -3.405 7.505) 21.111 4.193 ( -3.621 -2.102 5.408) 6.839 4.572 ( -0.652 -0.676 7.455) 7.514 5.008 ( 5.282 3.245 -0.535) 6.222 5.362 ( 1.041 -0.866 -2.724) 3.042 6.675 ( 10.860 3.724 0.153) 11.482 6.844 ( 8.345 -6.257 -0.488) 10.442 7.575 ( 3.792 3.409 0.261) 5.106 8.324 ( -0.229 0.476 -1.904) 1.976 8.886 ( 0.192 5.332 1.268) 5.484 9.146 ( 3.681 -7.680 7.007) 11.029 ======================= Grid point 224 (52/126) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( 6.915 16.308 3.518) 18.060 3.052 ( 4.407 16.138 -8.857) 18.929 3.591 ( 2.732 -1.800 -6.044) 6.873 4.053 ( 13.326 3.872 -10.349) 17.312 4.160 ( -2.537 4.412 3.104) 5.962 4.459 ( 3.302 8.921 4.457) 10.506 4.640 ( 5.481 3.186 8.283) 10.431 4.927 ( -2.916 -3.312 1.948) 4.824 5.315 ( -2.205 -2.675 -1.901) 3.954 6.551 ( -1.058 -7.381 -3.871) 8.401 6.654 ( -7.252 -2.981 -0.232) 7.844 7.521 ( -2.078 -3.355 -0.123) 3.949 8.341 ( 0.707 1.197 -1.681) 2.181 8.916 ( 2.013 -4.692 3.129) 5.988 8.999 ( -5.630 -1.831 8.376) 10.257 ======================= Grid point 225 (53/126) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( 2.619 14.478 1.685) 14.809 3.241 ( 2.012 9.914 -9.939) 14.181 3.581 ( 0.116 -4.747 -2.214) 5.239 4.196 ( -1.807 9.757 -0.862) 9.961 4.328 ( 10.561 5.148 -6.890) 13.621 4.530 ( -2.848 5.178 5.745) 8.242 4.690 ( 1.068 -5.268 -1.270) 5.523 4.905 ( 1.420 1.768 7.772) 8.096 5.235 ( -1.594 -5.722 0.452) 5.957 6.491 ( -0.636 -1.594 -3.608) 3.995 6.531 ( -1.636 -5.202 -2.648) 6.062 7.451 ( -2.655 -1.086 -0.265) 2.881 8.371 ( 0.131 2.691 -0.833) 2.820 8.822 ( -5.257 -1.712 2.812) 6.203 8.970 ( 4.313 -6.845 10.374) 13.156 ======================= Grid point 226 (54/126) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.072 ( -4.534 10.584 2.156) 11.714 3.326 ( -1.087 4.407 -10.125) 11.096 3.528 ( 0.278 -3.577 -1.547) 3.906 4.249 ( -6.644 11.263 -3.424) 13.518 4.406 ( -8.199 1.021 0.637) 8.287 4.520 ( 3.284 2.437 -2.502) 4.794 4.696 ( 2.502 -2.831 -0.326) 3.792 4.936 ( -0.453 0.886 5.769) 5.854 5.179 ( 4.174 -6.669 3.503) 8.612 6.441 ( -1.887 -1.492 -1.778) 2.992 6.534 ( 5.171 -3.317 -4.682) 7.724 7.421 ( -0.464 0.969 -0.293) 1.114 8.388 ( -1.794 2.929 -0.576) 3.483 8.760 ( -0.515 0.652 3.186) 3.292 8.974 ( 4.686 -7.865 10.635) 14.033 ======================= Grid point 228 (55/126) ======================= q-point: (-0.54 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.982 ( -12.897 2.623 3.290) 13.566 3.282 ( -6.546 -0.717 -10.109) 12.065 3.542 ( 2.052 1.070 -2.473) 3.387 4.144 ( -14.009 10.409 -6.470) 18.613 4.294 ( -5.057 -2.623 -0.501) 5.719 4.567 ( -1.331 0.624 1.712) 2.256 4.675 ( -0.799 -1.724 1.426) 2.375 4.914 ( -0.990 -0.748 5.846) 5.976 5.243 ( 6.181 -2.237 1.016) 6.652 6.439 ( 2.150 1.760 -3.449) 4.429 6.598 ( 6.028 -4.546 -2.010) 7.813 7.453 ( 2.356 1.588 -0.326) 2.860 8.369 ( -2.390 1.335 -1.200) 2.989 8.812 ( 2.867 4.203 4.002) 6.473 8.979 ( 4.887 -7.554 9.510) 13.091 ======================= Grid point 239 (56/126) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.184 ( 3.275 6.940 3.287) 8.348 3.376 ( 2.291 3.776 -7.951) 9.096 3.484 ( -2.146 -4.203 -4.230) 6.338 4.368 ( 0.884 5.352 -1.816) 5.720 4.453 ( 8.854 6.432 -6.118) 12.538 4.581 ( -1.178 -4.431 -4.328) 6.305 4.624 ( -2.354 2.485 1.810) 3.871 4.943 ( 1.533 2.770 9.170) 9.701 5.089 ( -4.338 -7.538 4.226) 9.670 6.443 ( 1.788 -1.067 -4.326) 4.801 6.478 ( -3.452 -1.622 -2.703) 4.675 7.430 ( -0.438 -0.711 -0.624) 1.042 8.423 ( 1.118 1.849 -0.356) 2.190 8.800 ( -0.550 -0.741 6.081) 6.151 8.855 ( -1.816 -3.309 8.740) 9.521 ======================= Grid point 362 (57/126) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.000 0.000 31.472) 31.472 1.370 ( 0.000 0.000 31.472) 31.472 1.978 ( -0.000 0.000 43.888) 43.888 2.926 ( 0.000 0.000 -17.616) 17.616 2.926 ( 0.000 -0.000 -17.616) 17.616 4.450 ( 0.000 0.000 -19.465) 19.465 4.755 ( 0.000 0.000 3.430) 3.430 4.755 ( 0.000 0.000 3.430) 3.430 6.487 ( 0.000 0.000 -6.981) 6.981 7.716 ( 0.000 0.000 9.602) 9.602 7.768 ( 0.000 0.000 0.470) 0.470 7.768 ( 0.000 0.000 0.470) 0.470 8.320 ( 0.000 0.000 -0.285) 0.285 8.320 ( 0.000 0.000 -0.285) 0.285 8.616 ( 0.000 0.000 -0.870) 0.870 ======================= Grid point 363 (58/126) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 3.019 1.743 30.526) 30.725 1.445 ( 6.644 3.836 27.960) 28.994 2.286 ( 21.598 12.470 33.400) 41.684 2.950 ( 4.630 2.673 -16.223) 17.081 3.015 ( 5.120 2.956 -16.696) 17.712 4.443 ( 0.131 0.076 -15.442) 15.443 4.722 ( -2.370 -1.368 3.585) 4.511 4.858 ( 7.263 4.193 -0.625) 8.410 6.114 ( -21.448 -12.383 1.988) 24.846 7.627 ( -7.372 -4.256 8.547) 12.062 7.771 ( -0.578 -0.334 0.164) 0.687 7.900 ( -9.546 -5.512 0.990) 11.068 8.206 ( 10.926 6.308 -7.059) 14.457 8.299 ( -0.605 -0.349 0.001) 0.698 8.860 ( 11.259 6.501 0.085) 13.001 ======================= Grid point 364 (59/126) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 12.471 7.200 17.765) 22.869 1.653 ( 10.335 5.967 21.623) 24.697 2.818 ( 19.724 11.388 6.672) 23.733 3.169 ( 7.871 4.544 -14.671) 17.258 3.178 ( 16.415 9.477 -0.187) 18.955 4.476 ( 2.829 1.634 -9.070) 9.641 4.647 ( -3.866 -2.232 3.688) 5.790 5.046 ( 7.664 4.425 -4.331) 9.852 5.681 ( -14.871 -8.586 3.145) 17.458 7.380 ( -13.173 -7.605 7.122) 16.795 7.509 ( -17.755 -10.251 0.374) 20.505 7.735 ( -2.526 -1.458 -0.187) 2.922 8.292 ( -0.063 -0.036 0.185) 0.199 8.562 ( 13.265 7.659 -7.901) 17.235 9.073 ( 7.487 4.323 4.057) 9.550 ======================= Grid point 365 (60/126) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 10.646 6.146 14.960) 19.362 1.912 ( 15.544 8.974 4.047) 18.399 3.158 ( 11.138 6.431 -14.773) 19.587 3.385 ( 10.233 5.908 -11.622) 16.574 3.714 ( 25.452 14.695 14.112) 32.602 4.545 ( -4.573 -2.640 3.718) 6.458 4.579 ( 5.751 3.320 -1.283) 6.764 5.190 ( 4.220 2.437 -5.789) 7.567 5.377 ( -11.674 -6.740 0.354) 13.484 7.030 ( -15.383 -8.882 5.006) 18.455 7.132 ( -13.812 -7.974 0.310) 15.952 7.651 ( -4.458 -2.574 0.014) 5.148 8.291 ( -0.174 -0.101 -0.071) 0.213 8.776 ( 4.837 2.793 -7.260) 9.160 9.248 ( 7.549 4.358 8.339) 12.063 ======================= Grid point 366 (61/126) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 9.135 5.274 8.688) 13.666 2.269 ( 14.149 8.169 -5.337) 17.187 3.405 ( 10.070 5.814 -12.760) 17.263 3.637 ( 10.561 6.097 -7.198) 14.161 4.254 ( 17.926 10.349 9.001) 22.571 4.438 ( -4.203 -2.427 2.978) 5.695 4.738 ( 7.501 4.331 6.672) 10.933 5.103 ( -11.466 -6.620 -2.715) 13.516 5.258 ( 2.207 1.274 -5.541) 6.099 6.696 ( -12.147 -7.013 3.616) 14.484 6.866 ( -8.545 -4.933 -0.957) 9.913 7.533 ( -5.297 -3.058 0.930) 6.187 8.279 ( -0.845 -0.488 -0.712) 1.208 8.818 ( -0.526 -0.304 -6.118) 6.148 9.417 ( 6.311 3.644 10.815) 13.041 ======================= Grid point 367 (62/126) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 7.175 4.143 3.244) 8.897 2.566 ( 10.758 6.211 -10.687) 16.387 3.635 ( 9.184 5.303 -6.941) 12.675 3.840 ( 5.179 2.990 0.460) 5.998 4.371 ( -0.576 -0.332 -1.066) 1.256 4.479 ( 1.036 0.598 7.057) 7.158 4.783 ( -8.159 -4.711 -4.856) 10.599 4.988 ( 5.870 3.389 8.252) 10.679 5.327 ( 3.669 2.118 -3.445) 5.460 6.494 ( -3.991 -2.304 0.852) 4.686 6.714 ( -4.871 -2.812 -2.101) 6.004 7.415 ( -4.358 -2.516 2.153) 5.474 8.253 ( -1.314 -0.759 -1.370) 2.045 8.778 ( -2.385 -1.377 -5.087) 5.784 9.537 ( 3.809 2.199 12.412) 13.168 ======================= Grid point 368 (63/126) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 5.102 2.946 -0.720) 5.935 2.773 ( 6.796 3.924 -14.050) 16.093 3.805 ( 3.630 2.096 0.245) 4.199 3.840 ( -4.699 -2.713 7.916) 9.597 4.351 ( -8.323 -4.805 1.098) 9.673 4.433 ( 4.935 2.849 -5.722) 8.076 4.670 ( -0.719 -0.415 -3.162) 3.270 5.059 ( -1.642 -0.948 8.328) 8.541 5.411 ( 3.170 1.830 -0.502) 3.695 6.519 ( 4.742 2.738 -0.373) 5.488 6.615 ( -3.187 -1.840 -4.609) 5.898 7.340 ( -1.768 -1.021 3.054) 3.673 8.224 ( -0.915 -0.528 -1.727) 2.024 8.726 ( -1.715 -0.990 -4.204) 4.647 9.599 ( 1.537 0.887 13.155) 13.274 ======================= Grid point 369 (64/126) ======================= q-point: (-0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 2.098 1.211 -2.133) 3.228 2.887 ( 2.593 1.497 -17.626) 17.878 3.664 ( -9.341 -5.393 8.106) 13.492 3.714 ( -10.700 -6.177 5.245) 13.422 4.275 ( 2.266 1.309 -1.572) 3.053 4.550 ( 4.257 2.458 -4.835) 6.895 4.697 ( 2.336 1.349 -1.288) 2.989 4.922 ( -9.213 -5.319 6.865) 12.661 5.460 ( 0.375 0.216 1.161) 1.239 6.530 ( -0.753 -0.435 0.983) 1.312 6.706 ( 7.556 4.363 -6.720) 11.013 7.337 ( 1.488 0.859 3.126) 3.567 8.216 ( 0.312 0.180 -1.668) 1.706 8.706 ( 0.041 0.024 -3.493) 3.493 9.613 ( -0.289 -0.167 12.604) 12.608 ======================= Grid point 370 (65/126) ======================= q-point: (-0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( -3.037 -1.753 0.964) 3.637 2.850 ( -7.422 -4.285 -17.823) 19.776 3.425 ( -10.335 -5.967 3.366) 12.399 3.450 ( -8.581 -4.954 0.167) 9.910 4.359 ( 3.019 1.743 3.647) 5.045 4.623 ( 2.067 1.194 -2.455) 3.424 4.632 ( -15.224 -8.790 7.216) 19.003 4.771 ( 4.071 2.350 -1.055) 4.817 5.424 ( -2.924 -1.688 0.109) 3.379 6.591 ( 6.151 3.551 1.781) 7.322 6.873 ( 6.471 3.736 -5.541) 9.303 7.404 ( 3.983 2.299 2.310) 5.146 8.239 ( 1.599 0.923 -1.263) 2.237 8.720 ( 0.863 0.498 -3.035) 3.194 9.586 ( -2.104 -1.215 10.623) 10.897 ======================= Grid point 371 (66/126) ======================= q-point: (-0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( -9.917 -5.725 9.323) 14.766 2.522 ( -18.601 -10.739 -7.381) 22.711 3.201 ( -8.228 -4.750 -5.330) 10.894 3.341 ( -2.414 -1.394 -14.519) 14.784 4.163 ( -21.144 -12.207 10.785) 26.691 4.421 ( -0.672 -0.388 7.667) 7.707 4.657 ( 1.028 0.593 -0.204) 1.204 4.897 ( 6.260 3.614 -0.321) 7.236 5.351 ( -2.635 -1.521 -2.621) 4.016 6.808 ( 11.822 6.826 2.621) 13.901 7.026 ( 6.878 3.971 -3.250) 8.581 7.511 ( 4.739 2.736 1.133) 5.588 8.285 ( 2.104 1.215 -0.750) 2.543 8.729 ( -0.521 -0.301 -2.965) 3.025 9.511 ( -4.301 -2.483 7.537) 9.026 ======================= Grid point 372 (67/126) ======================= q-point: (-0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -20.434 -11.798 2.992) 23.784 2.114 ( -14.384 -8.304 17.897) 24.417 3.041 ( -5.421 -3.130 -12.449) 13.935 3.239 ( -8.543 -4.932 -17.297) 19.912 3.630 ( -21.657 -12.504 12.983) 28.177 4.400 ( -0.727 -0.419 4.507) 4.584 4.682 ( 1.182 0.682 1.431) 1.977 5.012 ( 1.635 0.944 -1.581) 2.463 5.350 ( 4.352 2.512 -0.681) 5.071 7.131 ( 15.038 8.682 2.729) 17.578 7.213 ( 9.107 5.258 0.176) 10.517 7.616 ( 3.942 2.276 0.333) 4.565 8.330 ( 1.530 0.884 -0.435) 1.820 8.676 ( -4.328 -2.499 -3.675) 6.203 9.378 ( -7.042 -4.066 3.834) 8.990 ======================= Grid point 373 (68/126) ======================= q-point: (-0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -15.704 -9.067 15.864) 24.093 1.769 ( -14.003 -8.085 24.440) 29.305 2.833 ( -23.698 -13.682 15.297) 31.350 2.941 ( -2.975 -1.718 -15.869) 16.237 3.262 ( -10.568 -6.102 -10.676) 16.214 4.401 ( 0.800 0.462 -4.707) 4.797 4.714 ( 1.514 0.874 2.473) 3.028 4.959 ( -4.853 -2.802 -3.507) 6.611 5.594 ( 15.876 9.166 4.831) 18.958 7.434 ( 9.860 5.693 6.411) 13.066 7.520 ( 16.829 9.716 0.286) 19.434 7.693 ( 2.607 1.505 0.202) 3.017 8.352 ( 0.279 0.161 -0.394) 0.508 8.505 ( -10.608 -6.124 -5.846) 13.572 9.172 ( -10.490 -6.056 0.331) 12.117 ======================= Grid point 374 (69/126) ======================= q-point: (-0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -3.886 -2.244 28.799) 29.147 1.489 ( -9.004 -5.199 29.677) 31.446 2.277 ( -21.052 -12.155 33.928) 41.738 2.902 ( -0.339 -0.196 -17.354) 17.358 3.048 ( -7.509 -4.335 -16.607) 18.734 4.430 ( 1.368 0.790 -14.264) 14.352 4.747 ( 1.042 0.602 3.097) 3.323 4.828 ( -5.408 -3.123 -0.459) 6.262 6.083 ( 24.202 13.973 3.107) 28.119 7.635 ( 6.526 3.768 8.838) 11.614 7.741 ( 1.538 0.888 0.413) 1.823 7.908 ( 11.799 6.812 1.447) 13.701 8.183 ( -12.361 -7.136 -7.543) 16.143 8.345 ( -0.815 -0.470 -0.414) 1.028 8.881 ( -13.818 -7.978 -1.097) 15.993 ======================= Grid point 376 (70/126) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 5.932 12.046 20.583) 24.575 1.646 ( 3.661 14.069 24.777) 28.726 2.676 ( 13.170 22.313 18.182) 31.653 2.993 ( 8.977 3.664 -12.551) 15.860 3.177 ( 3.593 10.941 -12.969) 17.343 4.429 ( 1.784 -1.263 -8.715) 8.985 4.702 ( -2.960 -0.718 2.763) 4.113 4.961 ( 6.451 5.275 -3.484) 9.032 5.740 ( -7.465 -19.477 4.609) 21.362 7.469 ( -7.583 -10.289 7.292) 14.715 7.621 ( -10.490 -17.693 0.440) 20.574 7.741 ( 0.697 -2.151 0.082) 2.263 8.292 ( -1.141 1.722 -1.996) 2.873 8.497 ( 9.255 13.710 -5.182) 17.334 9.049 ( 1.922 10.188 1.063) 10.422 ======================= Grid point 377 (71/126) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 10.738 15.095 8.044) 20.196 1.885 ( 5.442 15.449 18.037) 24.364 3.034 ( 10.066 8.204 -12.269) 17.865 3.274 ( 10.757 7.561 -11.563) 17.509 3.493 ( 17.647 19.074 11.176) 28.287 4.458 ( 2.984 -3.129 -0.500) 4.352 4.649 ( -2.629 2.096 1.584) 3.716 5.121 ( 6.100 2.609 -5.509) 8.623 5.452 ( -7.383 -11.968 1.754) 14.172 7.175 ( -12.416 -11.291 4.753) 17.442 7.250 ( -11.764 -13.853 0.595) 18.184 7.704 ( -2.750 -1.709 -0.423) 3.265 8.288 ( 0.032 -0.054 -0.810) 0.813 8.763 ( 5.327 9.720 -5.158) 12.225 9.166 ( 4.123 4.034 5.694) 8.105 ======================= Grid point 378 (72/126) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 5.054 14.683 11.160) 19.123 2.152 ( 10.997 14.667 -1.855) 18.425 3.277 ( 10.218 5.184 -14.418) 18.416 3.531 ( 10.130 8.181 -10.896) 16.979 4.044 ( 19.955 16.496 11.773) 28.442 4.425 ( -0.772 -6.550 4.397) 7.927 4.700 ( 3.589 5.659 4.324) 7.975 5.203 ( -6.189 -8.281 0.244) 10.341 5.221 ( 0.598 -0.162 -7.854) 7.878 6.840 ( -12.778 -8.866 3.388) 15.917 6.942 ( -8.673 -10.087 -0.270) 13.306 7.612 ( -5.441 -1.515 -0.087) 5.649 8.288 ( -0.160 -0.053 -0.749) 0.768 8.862 ( -1.945 4.812 -4.823) 7.085 9.301 ( 8.100 0.419 9.403) 12.418 ======================= Grid point 379 (73/126) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 2.664 14.104 5.943) 15.535 2.473 ( 9.500 11.663 -8.845) 17.450 3.507 ( 10.242 4.051 -9.654) 14.646 3.788 ( 7.943 8.622 -5.299) 12.865 4.330 ( -0.098 -6.323 2.691) 6.873 4.443 ( 8.015 7.012 6.674) 12.567 4.865 ( 5.634 7.252 9.053) 12.896 4.949 ( -8.658 -8.013 -3.240) 12.234 5.274 ( 3.438 0.309 -5.304) 6.328 6.568 ( -8.529 -5.310 1.484) 10.156 6.746 ( -4.314 -6.512 -1.342) 7.926 7.493 ( -6.002 -1.099 0.907) 6.169 8.278 ( -1.226 0.472 -1.072) 1.695 8.830 ( -4.167 1.107 -3.913) 5.822 9.436 ( 7.465 -1.826 11.353) 13.710 ======================= Grid point 380 (74/126) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 0.590 12.755 1.462) 12.852 2.718 ( 6.304 8.566 -12.447) 16.372 3.702 ( 7.676 0.337 -2.848) 8.194 3.922 ( -1.832 5.243 3.484) 6.556 4.322 ( 5.072 -2.502 -4.051) 6.957 4.496 ( -5.986 0.905 5.769) 8.362 4.716 ( -5.644 -2.163 -6.110) 8.594 5.042 ( 3.668 1.774 8.969) 9.851 5.350 ( 4.458 -0.094 -1.706) 4.774 6.471 ( 1.313 -0.307 -1.326) 1.892 6.628 ( -2.660 -5.443 -2.300) 6.480 7.393 ( -4.326 0.093 1.906) 4.729 8.257 ( -1.986 1.276 -1.399) 2.744 8.763 ( -3.381 -0.112 -3.151) 4.623 9.522 ( 5.394 -3.611 12.599) 14.173 ======================= Grid point 381 (75/126) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( -1.659 10.623 -1.147) 10.813 2.871 ( 2.788 5.424 -15.340) 16.508 3.705 ( -3.304 -7.233 5.416) 9.621 3.886 ( -8.183 3.033 4.686) 9.905 4.293 ( -4.314 -0.597 -1.929) 4.763 4.486 ( 4.947 2.213 -4.007) 6.740 4.696 ( 0.766 2.489 -2.437) 3.567 5.012 ( -5.556 -2.973 7.571) 9.851 5.418 ( 3.540 -1.274 0.710) 3.829 6.523 ( -0.935 -3.669 1.426) 4.046 6.590 ( 7.663 0.564 -7.049) 10.428 7.353 ( -1.257 1.976 2.296) 3.279 8.240 ( -1.645 1.983 -1.555) 3.010 8.723 ( -1.353 0.995 -2.426) 2.951 9.556 ( 3.534 -5.039 12.808) 14.210 ======================= Grid point 383 (76/126) ======================= q-point: (-0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( -5.168 6.963 -0.398) 8.680 2.910 ( -2.787 0.027 -17.918) 18.133 3.530 ( -7.083 -5.017 3.060) 9.204 3.652 ( -16.392 -1.163 4.541) 17.049 4.309 ( 3.300 1.209 0.477) 3.547 4.581 ( 3.134 0.665 -2.165) 3.867 4.748 ( 0.402 1.193 1.500) 1.958 4.824 ( -10.313 -1.480 3.312) 10.932 5.427 ( -0.108 -3.192 1.021) 3.353 6.509 ( 4.075 -1.290 0.801) 4.348 6.751 ( 8.673 -0.144 -5.447) 10.242 7.389 ( 1.791 3.870 1.811) 4.633 8.243 ( -0.357 2.137 -1.515) 2.644 8.735 ( -0.029 3.170 -1.764) 3.628 9.546 ( 1.934 -6.309 11.611) 13.355 ======================= Grid point 384 (77/126) ======================= q-point: (-0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( -10.741 0.465 5.226) 11.954 2.728 ( -13.834 -6.495 -12.749) 19.902 3.355 ( -11.966 -3.240 -2.351) 12.618 3.416 ( -6.329 3.500 -7.338) 10.303 4.357 ( -1.311 -1.871 5.537) 5.990 4.458 ( -13.780 -7.164 8.014) 17.477 4.649 ( 0.033 1.279 1.366) 1.871 4.868 ( 3.330 6.493 -1.655) 7.482 5.366 ( -1.945 -3.759 -1.701) 4.561 6.652 ( 10.805 2.441 1.984) 11.254 6.890 ( 8.673 -1.906 -3.995) 9.738 7.484 ( 3.395 4.889 0.824) 6.009 8.268 ( 0.958 1.397 -1.343) 2.162 8.773 ( -0.934 5.046 -1.298) 5.294 9.494 ( 0.133 -7.494 9.127) 11.810 ======================= Grid point 385 (78/126) ======================= q-point: (-0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( -17.383 -8.088 4.491) 19.691 2.356 ( -19.004 -4.714 5.704) 20.394 3.149 ( -8.861 -0.774 -10.718) 13.928 3.352 ( -6.313 2.490 -17.355) 18.634 3.963 ( -25.153 -6.379 13.029) 29.037 4.397 ( 0.782 -1.415 7.171) 7.351 4.668 ( 0.660 0.757 1.906) 2.155 5.005 ( 3.482 6.230 -1.063) 7.216 5.311 ( 0.477 -2.183 -3.407) 4.074 6.920 ( 15.215 3.850 2.399) 15.877 7.040 ( 11.091 -2.183 -1.321) 11.381 7.594 ( 3.242 4.553 0.007) 5.590 8.298 ( 1.518 -0.235 -1.230) 1.968 8.785 ( -4.520 5.765 -1.386) 7.455 9.395 ( -2.250 -8.265 5.913) 10.409 ======================= Grid point 386 (79/126) ======================= q-point: (-0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -19.959 -6.620 7.801) 22.428 1.981 ( -17.411 -5.537 19.302) 26.578 3.001 ( -8.362 -1.027 -13.421) 15.846 3.186 ( -15.762 1.339 -8.845) 18.124 3.474 ( -21.253 -3.196 7.089) 22.631 4.404 ( 0.325 1.179 1.227) 1.732 4.687 ( 1.243 -0.457 2.141) 2.517 5.048 ( -4.187 2.710 -4.214) 6.529 5.413 ( 11.191 3.284 1.830) 11.805 7.240 ( 14.044 -0.419 4.703) 14.816 7.259 ( 17.990 1.899 -0.281) 18.092 7.683 ( 2.247 3.234 -0.203) 3.943 8.310 ( 1.082 -2.071 -1.352) 2.700 8.710 ( -10.370 4.488 -2.770) 11.634 9.245 ( -5.531 -7.591 2.849) 9.815 ======================= Grid point 391 (80/126) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 6.653 18.281 1.149) 19.488 2.252 ( 4.417 19.708 11.391) 23.187 3.172 ( 7.417 6.165 -14.426) 17.354 3.433 ( 9.606 7.005 -14.866) 19.036 3.921 ( 15.114 21.550 13.247) 29.467 4.385 ( -1.196 -3.395 5.957) 6.960 4.689 ( 1.826 1.176 3.578) 4.186 5.127 ( 3.951 -3.718 -2.722) 6.069 5.267 ( -4.645 -3.675 -3.751) 7.011 6.957 ( -10.165 -11.531 2.791) 15.623 6.967 ( -8.390 -11.347 -0.526) 14.122 7.654 ( -1.279 -3.286 -0.839) 3.624 8.288 ( -0.309 -0.021 -1.383) 1.418 8.908 ( 5.791 3.805 -1.037) 7.006 9.237 ( -2.620 3.247 6.417) 7.654 ======================= Grid point 392 (81/126) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 5.825 15.035 -0.738) 16.141 2.525 ( 3.113 19.858 1.456) 20.153 3.373 ( 8.892 4.253 -11.320) 15.010 3.704 ( 11.866 8.292 -10.898) 18.120 4.294 ( -2.697 -4.094 6.329) 8.006 4.359 ( 11.239 11.951 7.898) 18.208 4.780 ( 6.459 1.495 7.377) 9.918 5.045 ( -5.948 -5.373 0.857) 8.061 5.229 ( 0.914 0.556 -8.150) 8.220 6.670 ( -9.779 -8.550 0.411) 12.997 6.750 ( -5.195 -7.545 -0.399) 9.169 7.573 ( -4.166 -2.563 -0.761) 4.950 8.292 ( 0.249 0.523 -1.180) 1.314 8.950 ( -4.934 3.368 -0.667) 6.011 9.268 ( 6.159 -3.199 9.736) 11.956 ======================= Grid point 393 (82/126) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 2.255 14.346 -0.583) 14.534 2.758 ( 1.914 16.492 -6.410) 17.797 3.557 ( 8.334 0.330 -6.192) 10.388 3.983 ( 6.321 10.043 -4.669) 12.752 4.212 ( 1.244 -3.833 1.669) 4.362 4.560 ( 1.970 4.629 5.902) 7.755 4.784 ( -5.679 -8.023 -3.412) 10.405 5.007 ( 3.227 5.980 9.462) 11.649 5.267 ( 3.507 -1.089 -4.128) 5.525 6.473 ( -3.809 -4.318 -2.216) 6.170 6.613 ( -2.982 -6.040 -0.705) 6.773 7.472 ( -4.513 -1.287 -0.061) 4.694 8.302 ( -0.673 1.927 -1.040) 2.291 8.859 ( -6.781 1.770 0.280) 7.014 9.349 ( 7.616 -6.311 11.172) 14.921 ======================= Grid point 394 (83/126) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.808 ( -1.840 14.079 -1.115) 14.243 2.921 ( -0.052 11.639 -10.568) 15.721 3.633 ( 2.961 -6.461 -0.304) 7.114 4.054 ( -4.887 7.389 2.434) 9.187 4.323 ( 5.757 2.499 -4.980) 8.012 4.497 ( -7.802 -1.336 1.768) 8.111 4.690 ( 1.862 -0.274 -3.105) 3.631 5.063 ( -1.906 0.513 8.265) 8.497 5.322 ( 4.525 -2.575 0.204) 5.210 6.464 ( 5.137 -0.908 -4.482) 6.877 6.505 ( -2.296 -6.009 -0.919) 6.498 7.403 ( -2.468 0.604 0.523) 2.594 8.304 ( -2.076 3.214 -0.983) 3.950 8.780 ( -3.691 2.004 0.776) 4.271 9.398 ( 6.183 -8.179 12.012) 15.793 ======================= Grid point 395 (84/126) ======================= q-point: (-0.54 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -6.410 12.236 -0.101) 13.814 2.979 ( -3.323 4.282 -14.121) 15.125 3.561 ( -2.108 -5.886 1.439) 6.415 3.950 ( -14.880 3.349 2.308) 15.426 4.300 ( -1.787 0.558 -1.413) 2.345 4.527 ( 4.399 1.664 -2.272) 5.223 4.738 ( 2.017 0.784 -0.330) 2.189 4.975 ( -7.008 0.370 5.452) 8.887 5.362 ( 3.140 -3.984 1.724) 5.358 6.432 ( 1.153 -4.211 -0.994) 4.477 6.586 ( 8.460 -1.276 -4.418) 9.629 7.403 ( 0.635 2.454 0.396) 2.565 8.295 ( -2.402 3.052 -1.136) 4.047 8.779 ( -0.412 4.708 1.295) 4.900 9.402 ( 4.635 -9.579 11.729) 15.837 ======================= Grid point 396 (85/126) ======================= q-point: (-0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( -12.472 2.563 2.531) 12.982 2.888 ( -8.847 -0.004 -13.456) 16.104 3.466 ( -5.092 -2.215 -3.023) 6.323 3.687 ( -15.960 5.508 -2.295) 17.039 4.307 ( 1.835 -1.609 2.574) 3.548 4.570 ( -2.087 -1.623 0.932) 2.803 4.717 ( -4.617 -0.286 6.324) 7.835 4.910 ( -1.683 6.032 -0.753) 6.307 5.339 ( -0.106 -5.026 -0.516) 5.054 6.490 ( 8.131 -0.416 0.090) 8.142 6.710 ( 8.045 -3.354 -3.461) 9.378 7.470 ( 3.220 3.375 -0.301) 4.675 8.287 ( -1.294 1.820 -1.377) 2.624 8.847 ( 0.276 7.605 1.763) 7.812 9.369 ( 3.168 -10.358 10.135) 14.833 ======================= Grid point 397 (86/126) ======================= q-point: (-0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( -16.284 -4.793 0.552) 16.984 2.641 ( -17.328 -3.276 -0.487) 17.642 3.311 ( -9.054 0.002 -9.400) 13.051 3.549 ( -10.078 8.165 -11.571) 17.381 4.318 ( -7.201 -0.763 7.292) 10.276 4.346 ( -8.524 -3.798 8.263) 12.465 4.694 ( -1.421 3.281 4.604) 5.829 5.001 ( 4.054 5.589 -0.476) 6.921 5.280 ( -0.613 -4.280 -4.970) 6.588 6.690 ( 13.237 1.216 1.189) 13.346 6.817 ( 9.196 -4.587 -1.880) 10.447 7.569 ( 4.040 2.672 -0.850) 4.918 8.286 ( -0.162 0.487 -1.491) 1.577 8.918 ( -1.940 7.828 1.431) 8.191 9.307 ( 1.370 -9.243 7.869) 12.217 ======================= Grid point 405 (87/126) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.742 ( 3.612 14.470 -4.586) 15.603 2.896 ( 4.613 14.726 -0.962) 15.462 3.451 ( 4.303 3.128 -6.821) 8.650 3.857 ( 14.931 6.997 -8.396) 18.504 4.244 ( -4.268 0.482 4.901) 6.517 4.552 ( 3.569 5.487 3.380) 7.366 4.749 ( 1.282 -3.142 3.274) 4.715 5.008 ( 3.283 0.781 5.162) 6.167 5.248 ( -2.319 1.295 -4.431) 5.166 6.489 ( -4.735 -8.085 -1.768) 9.535 6.638 ( -5.941 -4.358 -1.119) 7.452 7.507 ( -2.045 -3.621 -1.174) 4.321 8.311 ( 1.405 1.417 -1.076) 2.267 8.979 ( -0.266 -1.160 2.915) 3.149 9.202 ( -2.044 -2.154 9.893) 10.329 ======================= Grid point 406 (88/126) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( 1.851 12.517 -7.043) 14.481 3.094 ( 0.291 14.389 -0.373) 14.397 3.506 ( 2.885 -5.097 -4.400) 7.326 4.182 ( 10.222 8.682 -6.054) 14.715 4.211 ( -0.741 4.212 1.407) 4.502 4.622 ( -0.888 -6.506 -4.511) 7.966 4.640 ( -4.071 1.884 4.864) 6.616 5.092 ( 1.295 2.286 9.092) 9.464 5.231 ( 1.304 -2.257 -1.165) 2.855 6.388 ( 0.607 -3.547 -4.423) 5.703 6.504 ( -3.990 -4.717 -0.985) 6.256 7.440 ( -2.061 -1.631 -0.806) 2.749 8.355 ( 0.491 3.149 -0.638) 3.251 8.902 ( -6.687 2.255 4.362) 8.296 9.196 ( 5.646 -7.990 10.533) 14.376 ======================= Grid point 407 (89/126) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( -1.565 10.213 -8.625) 13.460 3.166 ( -7.338 9.759 -0.042) 12.210 3.480 ( 3.051 -7.242 -2.606) 8.279 4.209 ( -6.864 7.227 -0.447) 9.977 4.378 ( -4.841 0.602 -2.715) 5.583 4.459 ( 3.137 -0.217 -3.567) 4.755 4.690 ( 3.233 -0.552 0.056) 3.280 5.078 ( -3.665 1.311 7.238) 8.218 5.251 ( 4.049 -4.035 2.921) 6.419 6.387 ( -0.546 -4.011 -3.566) 5.395 6.446 ( 4.778 -1.614 -2.904) 5.819 7.412 ( -0.140 0.227 -0.563) 0.623 8.376 ( -2.268 3.275 -0.502) 4.016 8.851 ( -2.389 4.901 4.856) 7.301 9.206 ( 5.555 -9.892 10.791) 15.657 ======================= Grid point 409 (90/126) ======================= q-point: (-0.54 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( -10.734 -1.919 -8.986) 14.130 3.085 ( -9.020 7.236 0.166) 11.565 3.483 ( 1.296 -1.997 -3.172) 3.967 4.038 ( -16.037 5.833 -3.522) 17.425 4.291 ( -2.268 -1.994 0.334) 3.038 4.559 ( 3.077 2.053 -2.151) 4.280 4.721 ( 1.705 -2.327 2.636) 3.907 5.032 ( -4.249 4.311 4.959) 7.825 5.269 ( 2.363 -4.455 1.547) 5.275 6.375 ( 3.469 -1.077 -2.554) 4.440 6.544 ( 7.149 -2.436 -2.759) 8.040 7.440 ( 2.430 0.991 -0.898) 2.774 8.348 ( -3.231 1.723 -0.723) 3.732 8.909 ( 1.164 6.806 4.671) 8.337 9.194 ( 4.448 -9.131 10.337) 14.492 ======================= Grid point 420 (91/126) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 2.683 9.826 -8.550) 13.299 3.285 ( 6.173 3.094 2.859) 7.474 3.382 ( -5.061 -5.506 -4.651) 8.807 4.331 ( 0.683 4.264 -1.521) 4.578 4.338 ( 8.139 7.625 -4.744) 12.120 4.490 ( -3.286 -5.521 -4.356) 7.762 4.657 ( -2.050 -0.992 1.271) 2.608 5.118 ( 2.253 1.018 7.326) 7.731 5.182 ( -2.601 -2.220 4.406) 5.577 6.352 ( 1.046 0.355 -4.005) 4.155 6.416 ( -3.281 -3.799 -2.955) 5.824 7.414 ( -0.418 -0.729 -0.846) 1.193 8.415 ( 1.331 2.075 -0.328) 2.487 8.945 ( 0.483 1.660 7.163) 7.369 9.055 ( -2.376 -4.745 9.583) 10.954 ======================= Grid point 543 (92/126) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -0.000 0.000 27.016) 27.016 1.970 ( 0.000 0.000 27.016) 27.016 2.513 ( 0.000 0.000 -22.429) 22.429 2.513 ( 0.000 0.000 -22.429) 22.429 2.734 ( 0.000 0.000 26.205) 26.205 4.025 ( 0.000 0.000 -18.051) 18.051 4.807 ( 0.000 -0.000 1.380) 1.380 4.807 ( 0.000 0.000 1.380) 1.380 6.392 ( 0.000 0.000 -2.333) 2.333 7.775 ( -0.000 0.000 0.214) 0.214 7.775 ( -0.000 0.000 0.214) 0.214 7.861 ( -0.000 0.000 3.952) 3.952 8.316 ( 0.000 0.000 -0.132) 0.132 8.316 ( -0.000 0.000 -0.132) 0.132 8.598 ( -0.000 0.000 -0.648) 0.648 ======================= Grid point 544 (93/126) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 2.865 1.654 24.724) 24.945 1.992 ( 0.028 0.016 28.975) 28.975 2.444 ( 0.829 0.479 -20.240) 20.263 2.614 ( 6.362 3.673 -21.984) 23.179 2.996 ( 17.565 10.141 19.457) 28.107 4.077 ( 4.343 2.507 -16.122) 16.884 4.780 ( -2.064 -1.192 1.816) 2.997 4.867 ( 4.621 2.668 0.392) 5.350 6.116 ( -18.149 -10.479 -0.639) 20.967 7.743 ( -7.273 -4.199 2.894) 8.883 7.767 ( -1.079 -0.623 -0.495) 1.341 7.946 ( -12.653 -7.305 2.944) 14.904 8.094 ( 10.362 5.982 -4.183) 12.675 8.309 ( -0.097 -0.056 0.863) 0.870 8.864 ( 13.146 7.590 0.229) 15.182 ======================= Grid point 545 (94/126) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 1.186 0.684 20.290) 20.336 2.089 ( 5.302 3.061 20.092) 21.004 2.582 ( 9.830 5.675 -16.103) 19.701 2.812 ( 10.316 5.956 -19.334) 22.709 3.473 ( 21.757 12.561 14.783) 29.149 4.229 ( 8.469 4.890 -11.719) 15.263 4.714 ( -3.358 -1.939 2.549) 4.640 4.996 ( 5.489 3.169 -1.639) 6.546 5.696 ( -16.153 -9.326 -0.878) 18.672 7.493 ( -13.827 -7.983 3.694) 16.387 7.517 ( -17.680 -10.208 0.249) 20.417 7.723 ( -2.640 -1.524 -0.886) 3.174 8.308 ( -0.115 -0.066 1.217) 1.224 8.448 ( 13.031 7.524 -3.324) 15.410 9.143 ( 10.724 6.192 2.553) 12.644 ======================= Grid point 546 (95/126) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 5.444 3.143 9.386) 11.296 2.220 ( 5.466 3.156 14.663) 15.964 2.865 ( 13.368 7.718 -10.655) 18.757 3.096 ( 13.399 7.736 -15.545) 21.932 3.984 ( 20.623 11.907 9.018) 25.463 4.468 ( 11.351 6.554 -7.473) 15.088 4.627 ( -3.944 -2.277 3.729) 5.886 5.097 ( 2.449 1.414 -3.733) 4.683 5.359 ( -12.405 -7.162 -1.314) 14.384 7.112 ( -15.156 -8.750 2.507) 17.679 7.164 ( -14.264 -8.235 2.749) 16.698 7.644 ( -3.945 -2.278 -0.666) 4.604 8.298 ( -0.792 -0.457 0.711) 1.158 8.663 ( 5.331 3.078 -3.640) 7.151 9.383 ( 9.530 5.502 4.512) 11.893 ======================= Grid point 547 (96/126) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 8.254 4.765 2.670) 9.897 2.338 ( 4.375 2.526 9.650) 10.892 3.193 ( 14.078 8.128 -7.068) 17.726 3.429 ( 14.344 8.282 -11.954) 20.426 4.406 ( 14.068 8.122 4.928) 16.976 4.529 ( -4.268 -2.464 5.078) 7.076 4.728 ( 8.673 5.008 -7.805) 12.698 5.015 ( -9.137 -5.275 -4.882) 11.625 5.212 ( 1.597 0.922 1.780) 2.563 6.778 ( -13.084 -7.554 3.872) 15.596 6.882 ( -9.025 -5.211 2.219) 10.655 7.543 ( -4.377 -2.527 0.024) 5.055 8.269 ( -1.600 -0.924 -0.211) 1.859 8.723 ( 0.281 0.162 -3.133) 3.150 9.585 ( 7.315 4.223 5.142) 9.888 ======================= Grid point 548 (97/126) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 3.099 1.789 5.214) 6.324 2.434 ( 7.438 4.294 -1.240) 8.677 3.520 ( 13.386 7.728 -4.073) 15.984 3.748 ( 11.870 6.853 -8.255) 16.001 4.426 ( -4.250 -2.454 5.363) 7.269 4.608 ( 0.085 0.049 5.214) 5.215 4.640 ( -9.183 -5.302 -8.208) 13.409 5.033 ( 7.855 4.535 -5.784) 10.758 5.311 ( 5.063 2.923 3.669) 6.902 6.529 ( -7.027 -4.057 2.775) 8.575 6.719 ( -5.366 -3.098 1.737) 6.435 7.448 ( -3.479 -2.009 0.826) 4.101 8.227 ( -1.765 -1.019 -0.905) 2.230 8.701 ( -1.624 -0.937 -2.389) 3.037 9.724 ( 4.404 2.543 5.295) 7.341 ======================= Grid point 549 (98/126) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 2.052 1.185 1.147) 2.632 2.570 ( 3.814 2.202 -4.723) 6.458 3.802 ( 9.115 5.263 -0.293) 10.529 3.935 ( 2.285 1.319 -0.073) 2.639 4.323 ( -11.343 -6.549 -3.313) 13.510 4.361 ( 0.026 0.015 0.129) 0.132 4.652 ( 0.615 0.355 1.012) 1.236 5.177 ( 1.943 1.122 0.852) 2.400 5.390 ( 2.215 1.279 0.407) 2.589 6.469 ( 1.381 0.798 -1.283) 2.047 6.612 ( -3.325 -1.920 1.334) 4.065 7.389 ( -1.353 -0.781 1.381) 2.085 8.194 ( -0.904 -0.522 -1.005) 1.448 8.666 ( -1.056 -0.610 -1.652) 2.053 9.794 ( 1.539 0.888 5.253) 5.545 ======================= Grid point 550 (99/126) ======================= q-point: (-0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 0.933 0.539 -2.234) 2.480 2.609 ( -0.614 -0.355 -8.514) 8.544 3.786 ( -10.931 -6.311 1.835) 12.754 3.837 ( -9.104 -5.256 7.984) 13.200 4.266 ( 7.031 4.059 1.342) 8.229 4.436 ( 4.837 2.793 -5.759) 8.023 4.677 ( 1.535 0.886 -1.000) 2.035 5.080 ( -8.659 -4.999 7.875) 12.728 5.444 ( 0.970 0.560 -2.738) 2.958 6.497 ( 0.764 0.441 -3.261) 3.378 6.632 ( 5.003 2.889 -0.999) 5.863 7.387 ( 1.248 0.721 1.495) 2.077 8.190 ( 0.623 0.360 -0.659) 0.976 8.659 ( 0.526 0.303 -1.025) 1.191 9.798 ( -1.156 -0.667 4.818) 4.999 ======================= Grid point 551 (100/126) ======================= q-point: (-0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( -0.718 -0.414 -4.047) 4.131 2.537 ( -5.535 -3.195 -11.167) 12.866 3.468 ( -14.094 -8.137 1.394) 16.334 3.560 ( -13.674 -7.894 9.006) 18.177 4.471 ( 7.913 4.569 7.381) 11.746 4.542 ( 3.862 2.230 -5.281) 6.912 4.689 ( -4.097 -2.365 -2.188) 5.212 4.856 ( -6.000 -3.464 9.177) 11.498 5.395 ( -4.641 -2.679 -3.122) 6.202 6.589 ( 7.426 4.287 -2.142) 8.838 6.772 ( 6.425 3.710 -3.761) 8.318 7.443 ( 3.297 1.903 1.242) 4.005 8.221 ( 1.904 1.099 -0.358) 2.227 8.683 ( 1.130 0.652 -0.543) 1.413 9.739 ( -3.853 -2.224 3.776) 5.835 ======================= Grid point 552 (101/126) ======================= q-point: (-0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( -9.073 -5.238 -7.905) 13.124 2.485 ( -2.860 -1.651 -3.003) 4.464 3.152 ( -12.459 -7.193 -3.588) 14.827 3.214 ( -15.131 -8.736 7.161) 18.882 4.385 ( -17.328 -10.004 8.549) 21.759 4.552 ( -1.923 -1.110 6.311) 6.690 4.619 ( 2.804 1.619 -3.383) 4.683 4.926 ( 7.187 4.149 3.248) 8.911 5.283 ( -3.193 -1.844 -3.958) 5.409 6.829 ( 12.212 7.050 -0.773) 14.122 6.948 ( 8.947 5.166 -4.003) 11.080 7.533 ( 4.112 2.374 0.921) 4.836 8.272 ( 2.172 1.254 -0.466) 2.551 8.694 ( -0.622 -0.359 -0.281) 0.772 9.615 ( -6.657 -3.843 2.149) 7.982 ======================= Grid point 553 (102/126) ======================= q-point: (-0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( -8.458 -4.883 3.746) 10.461 2.389 ( -5.297 -3.058 3.498) 7.047 2.871 ( -13.183 -7.611 0.860) 15.247 2.879 ( -10.614 -6.128 -12.950) 17.831 3.935 ( -20.152 -11.635 12.826) 26.570 4.419 ( -8.056 -4.651 -1.799) 9.474 4.682 ( 2.549 1.472 -1.458) 3.284 5.023 ( -0.563 -0.325 2.845) 2.918 5.345 ( 9.368 5.409 0.120) 10.818 7.143 ( 14.332 8.274 -0.829) 16.570 7.210 ( 12.932 7.466 -1.124) 14.975 7.628 ( 3.720 2.148 0.794) 4.368 8.316 ( 1.390 0.802 -0.909) 1.844 8.631 ( -5.185 -2.994 -0.477) 6.006 9.425 ( -9.404 -5.429 0.391) 10.866 ======================= Grid point 554 (103/126) ======================= q-point: (-0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( -4.320 -2.494 18.600) 19.257 2.234 ( -7.539 -4.353 16.700) 18.832 2.621 ( -7.574 -4.373 -11.606) 14.532 2.654 ( -8.090 -4.671 -20.070) 22.138 3.451 ( -20.365 -11.758 15.814) 28.338 4.222 ( -7.779 -4.491 -10.067) 13.491 4.741 ( 2.403 1.388 0.003) 2.775 4.955 ( -4.193 -2.421 2.020) 5.246 5.664 ( 16.776 9.685 2.294) 19.506 7.512 ( 14.243 8.223 1.245) 16.494 7.527 ( 15.563 8.985 0.090) 17.970 7.704 ( 2.673 1.543 0.825) 3.195 8.335 ( 0.214 0.124 -1.244) 1.269 8.428 ( -12.276 -7.087 -1.429) 14.247 9.173 ( -11.763 -6.791 -0.480) 13.591 ======================= Grid point 555 (104/126) ======================= q-point: (-0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 0.248 0.143 27.138) 27.139 2.064 ( -6.102 -3.523 25.356) 26.317 2.510 ( -2.106 -1.216 -19.934) 20.082 2.521 ( -2.508 -1.448 -19.804) 20.015 2.998 ( -17.135 -9.893 18.022) 26.764 4.076 ( -4.288 -2.476 -15.904) 16.657 4.789 ( 1.540 0.889 0.890) 1.988 4.854 ( -3.738 -2.158 1.611) 4.607 6.106 ( 19.075 11.013 0.314) 22.028 7.751 ( 6.964 4.021 2.334) 8.373 7.754 ( 1.506 0.869 0.715) 1.880 7.957 ( 16.379 9.456 2.600) 19.091 8.074 ( -13.907 -8.029 -3.089) 16.353 8.329 ( -0.533 -0.308 -1.010) 1.183 8.869 ( -13.879 -8.013 -0.308) 16.029 ======================= Grid point 557 (105/126) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 1.647 1.497 22.360) 22.470 2.142 ( -0.345 9.554 22.197) 24.168 2.521 ( 2.744 6.414 -18.872) 20.120 2.702 ( 9.032 6.048 -19.029) 21.915 3.330 ( 12.357 20.276 16.286) 28.793 4.176 ( 4.229 7.035 -12.404) 14.874 4.750 ( -2.086 -1.716 1.449) 3.066 4.939 ( 3.905 3.922 0.198) 5.538 5.788 ( -9.230 -18.304 0.795) 20.515 7.578 ( -7.460 -11.719 3.142) 14.244 7.627 ( -10.946 -18.564 -0.026) 21.551 7.738 ( -0.500 -2.354 -0.273) 2.422 8.256 ( 1.600 3.561 -1.091) 4.053 8.435 ( 7.397 12.914 -1.259) 14.936 9.070 ( 5.077 10.786 0.674) 11.940 ======================= Grid point 558 (106/126) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 3.147 4.599 12.210) 13.421 2.253 ( 0.605 11.251 16.387) 19.887 2.724 ( 10.691 7.912 -13.184) 18.728 2.958 ( 11.427 8.437 -16.030) 21.418 3.796 ( 16.819 17.801 11.772) 27.172 4.361 ( 7.716 7.164 -7.122) 12.712 4.688 ( -3.320 -0.293 2.119) 3.950 5.043 ( 4.124 1.193 -2.400) 4.919 5.461 ( -9.652 -12.328 -0.496) 15.664 7.233 ( -12.005 -14.739 1.033) 19.038 7.288 ( -11.505 -12.558 2.500) 17.214 7.688 ( -2.718 -2.006 -0.872) 3.489 8.279 ( 0.987 -1.020 -0.042) 1.420 8.687 ( 3.421 12.402 -2.202) 13.052 9.260 ( 7.887 4.639 3.129) 9.670 ======================= Grid point 559 (107/126) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 5.798 7.334 4.116) 10.215 2.380 ( 0.110 11.662 11.210) 16.176 3.027 ( 13.537 8.045 -8.332) 17.816 3.275 ( 13.486 9.725 -12.897) 21.042 4.246 ( 14.963 12.738 6.244) 20.618 4.508 ( 1.889 -2.952 2.362) 4.226 4.703 ( 3.772 9.371 -2.882) 10.504 5.077 ( -2.019 -3.661 -5.444) 6.864 5.209 ( -4.897 -6.259 0.924) 8.001 6.906 ( -11.110 -10.309 2.543) 15.368 6.962 ( -9.749 -11.049 2.133) 14.888 7.603 ( -4.383 -1.932 -0.628) 4.830 8.277 ( -0.137 -0.855 -0.254) 0.903 8.790 ( -2.904 7.841 -2.229) 8.654 9.448 ( 9.879 0.634 4.595) 10.914 ======================= Grid point 560 (108/126) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 6.548 7.982 -0.172) 10.326 2.488 ( -1.477 11.738 6.864) 13.678 3.349 ( 13.814 6.853 -5.265) 16.294 3.617 ( 12.960 10.084 -10.082) 19.269 4.422 ( -2.176 -6.259 4.993) 8.297 4.557 ( 7.132 5.285 3.563) 9.565 4.826 ( -11.842 -0.407 -6.455) 13.493 4.944 ( 6.316 2.767 -4.000) 7.972 5.228 ( 6.075 0.576 2.764) 6.699 6.616 ( -9.550 -7.971 2.963) 12.788 6.754 ( -4.466 -6.803 1.696) 8.313 7.503 ( -4.526 -1.677 0.025) 4.827 8.258 ( -1.561 0.181 -0.767) 1.748 8.773 ( -5.049 4.098 -1.676) 6.715 9.608 ( 8.603 -1.904 4.994) 10.127 ======================= Grid point 561 (109/126) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 3.563 6.578 -2.346) 7.841 2.568 ( -2.681 11.499 2.208) 12.012 3.642 ( 12.593 3.315 -2.490) 13.258 3.905 ( 7.060 8.402 -5.365) 12.216 4.309 ( -1.857 -6.443 2.442) 7.136 4.549 ( -13.726 -2.455 -2.962) 14.255 4.651 ( 0.834 1.579 2.604) 3.158 5.120 ( 6.287 3.715 -3.561) 8.125 5.341 ( 4.299 0.043 3.028) 5.258 6.453 ( -1.459 -3.378 0.620) 3.731 6.631 ( -2.911 -5.252 1.331) 6.151 7.421 ( -2.988 -0.804 0.665) 3.165 8.231 ( -2.253 1.522 -0.962) 2.883 8.720 ( -4.193 2.530 -1.135) 5.027 9.709 ( 6.063 -3.856 5.136) 8.832 ======================= Grid point 562 (110/126) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( -3.709 9.526 -0.621) 10.241 2.638 ( -0.930 5.210 -6.250) 8.189 3.786 ( 1.887 -7.216 2.175) 7.770 3.972 ( -5.314 2.504 3.005) 6.599 4.247 ( -2.570 0.474 -1.647) 3.089 4.406 ( 1.492 2.977 -3.013) 4.491 4.675 ( 0.576 1.850 -0.109) 1.941 5.157 ( -4.194 -2.693 5.362) 7.320 5.399 ( 3.689 -0.450 -1.944) 4.194 6.462 ( 2.385 -2.038 -3.114) 4.420 6.566 ( 2.334 -2.025 0.850) 3.205 7.388 ( -0.437 0.635 0.993) 1.258 8.215 ( -1.716 2.492 -0.680) 3.101 8.692 ( -2.047 3.239 -0.728) 3.900 9.745 ( 3.391 -5.559 5.021) 8.223 ======================= Grid point 564 (111/126) ======================= q-point: (-0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( -4.796 1.911 -8.299) 9.773 2.631 ( -5.689 7.682 -4.153) 10.423 3.595 ( -9.755 -9.673 2.644) 13.990 3.766 ( -15.341 -3.089 6.836) 17.077 4.332 ( 7.961 1.677 1.159) 8.218 4.526 ( 4.238 4.861 -2.113) 6.786 4.718 ( 1.247 3.523 -2.840) 4.694 4.971 ( -10.526 -4.922 8.803) 14.578 5.415 ( -0.984 -3.392 -2.501) 4.328 6.492 ( 5.381 -0.591 -2.331) 5.894 6.666 ( 7.340 0.286 -2.522) 7.766 7.418 ( 2.069 2.129 0.886) 3.098 8.223 ( -0.297 2.486 -0.286) 2.520 8.713 ( -0.695 5.195 -0.391) 5.255 9.717 ( 0.783 -7.156 4.404) 8.439 ======================= Grid point 565 (112/126) ======================= q-point: (-0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -9.041 -3.037 -9.782) 13.662 2.596 ( -6.933 6.278 -2.744) 9.747 3.305 ( -12.715 -7.273 -0.924) 14.677 3.432 ( -16.818 -4.595 6.841) 18.728 4.465 ( 5.122 -2.014 2.762) 6.158 4.563 ( -5.845 -3.978 2.061) 7.365 4.705 ( -8.229 4.912 4.978) 10.799 4.857 ( 4.940 3.549 1.678) 6.309 5.311 ( -3.963 -5.366 -3.798) 7.676 6.664 ( 11.862 2.995 -1.068) 12.281 6.807 ( 8.932 -0.213 -3.599) 9.632 7.497 ( 3.503 3.111 0.506) 4.713 8.251 ( 1.024 1.344 -0.211) 1.703 8.758 ( -1.786 6.941 -0.085) 7.167 9.626 ( -1.894 -8.489 3.185) 9.263 ======================= Grid point 566 (113/126) ======================= q-point: (-0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -10.064 -4.423 -2.639) 11.306 2.507 ( -8.337 2.637 1.324) 8.844 2.992 ( -13.590 -7.796 -3.960) 16.160 3.114 ( -15.182 -0.860 -1.846) 15.318 4.213 ( -19.895 -5.800 9.471) 22.785 4.497 ( -2.986 -2.680 2.537) 4.747 4.679 ( -1.114 2.966 -0.320) 3.184 5.005 ( 3.845 2.942 1.547) 5.082 5.247 ( 3.787 -1.251 -2.687) 4.809 6.938 ( 14.423 3.207 -0.551) 14.786 7.008 ( 14.028 1.031 -1.923) 14.197 7.594 ( 3.555 3.096 0.165) 4.717 8.279 ( 1.479 -0.555 -0.500) 1.656 8.769 ( -5.861 7.156 -0.034) 9.250 9.478 ( -4.763 -8.795 1.643) 10.136 ======================= Grid point 567 (114/126) ======================= q-point: (-0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( -7.165 -2.810 10.126) 12.718 2.348 ( -9.545 -2.611 12.452) 15.905 2.703 ( -10.872 -4.501 -11.742) 16.623 2.871 ( -13.184 2.393 -12.806) 18.535 3.773 ( -23.542 -3.626 13.369) 27.315 4.348 ( -9.410 -1.760 -5.344) 10.964 4.711 ( 1.917 0.681 0.137) 2.039 5.010 ( -2.880 -0.076 0.522) 2.928 5.444 ( 14.587 3.484 1.107) 15.038 7.247 ( 18.282 1.765 -0.571) 18.376 7.306 ( 16.314 1.979 1.191) 16.476 7.679 ( 2.842 2.131 -0.039) 3.552 8.287 ( 0.830 -2.162 -0.804) 2.451 8.673 ( -12.263 4.490 -0.718) 13.078 9.285 ( -7.945 -6.414 0.668) 10.233 ======================= Grid point 572 (115/126) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 3.128 9.779 2.441) 10.553 2.508 ( 2.181 12.494 9.940) 16.114 2.913 ( 8.317 10.937 -8.652) 16.238 3.156 ( 11.327 10.769 -10.082) 18.599 4.164 ( 11.165 17.332 8.341) 22.240 4.468 ( 1.383 1.973 1.529) 2.854 4.720 ( 2.685 3.559 0.123) 4.460 5.047 ( 1.658 -0.613 -3.257) 3.706 5.232 ( -5.993 -8.998 -0.346) 10.816 6.957 ( -7.737 -11.600 -0.298) 13.946 7.007 ( -9.599 -14.304 1.532) 17.294 7.634 ( -1.650 -3.393 -0.798) 3.857 8.269 ( -0.065 -0.137 -0.454) 0.478 8.890 ( 4.580 6.482 -0.529) 7.955 9.339 ( 0.804 3.618 2.876) 4.691 ======================= Grid point 573 (116/126) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 4.919 10.813 -1.240) 11.944 2.666 ( -0.666 15.374 6.959) 16.889 3.192 ( 11.387 7.952 -5.475) 14.929 3.490 ( 13.347 11.105 -9.053) 19.581 4.415 ( -2.887 -3.088 4.663) 6.294 4.483 ( 7.663 7.200 3.309) 11.023 4.864 ( 5.379 1.784 0.892) 5.737 5.017 ( -7.680 2.997 -6.811) 10.694 5.115 ( 4.622 -3.340 1.693) 5.949 6.694 ( -9.874 -11.070 1.508) 14.910 6.752 ( -4.500 -8.136 0.630) 9.319 7.554 ( -3.391 -3.006 -0.797) 4.601 8.274 ( 0.168 0.522 -0.610) 0.821 8.943 ( -5.495 6.435 -0.136) 8.463 9.417 ( 7.587 -3.211 4.218) 9.255 ======================= Grid point 574 (117/126) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( 4.036 10.331 -2.586) 11.388 2.792 ( -3.991 16.961 3.822) 17.839 3.453 ( 11.324 2.605 -3.468) 12.127 3.837 ( 12.129 11.173 -7.779) 18.233 4.301 ( -3.851 -4.481 4.913) 7.684 4.612 ( 2.137 -0.655 -2.065) 3.044 4.753 ( -9.338 -3.096 2.444) 10.137 5.078 ( 3.280 6.978 -5.560) 9.506 5.235 ( 7.574 0.104 4.023) 8.577 6.458 ( -5.122 -7.232 0.727) 8.892 6.618 ( -2.827 -6.355 0.866) 7.009 7.465 ( -3.273 -2.033 -0.379) 3.872 8.283 ( -0.817 2.229 -0.804) 2.506 8.871 ( -8.028 5.137 0.572) 9.548 9.516 ( 8.719 -6.726 4.563) 11.919 ======================= Grid point 575 (118/126) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.699 ( 0.096 8.574 -4.227) 9.560 2.869 ( -6.870 16.708 0.951) 18.090 3.616 ( 7.933 -6.026 -1.056) 10.018 4.080 ( 0.105 8.244 -1.501) 8.380 4.254 ( 3.228 1.727 -0.336) 3.677 4.480 ( -8.912 -4.541 -2.183) 10.238 4.685 ( 0.098 1.476 1.813) 2.340 5.178 ( 0.685 1.896 0.883) 2.201 5.319 ( 3.811 -1.911 1.155) 4.417 6.387 ( 2.341 -3.156 -1.654) 4.264 6.515 ( -1.048 -5.701 0.726) 5.842 7.408 ( -1.477 -0.452 0.037) 1.545 8.288 ( -2.155 3.763 -0.596) 4.377 8.799 ( -5.290 5.126 0.750) 7.405 9.576 ( 6.843 -8.818 4.770) 12.138 ======================= Grid point 576 (119/126) ======================= q-point: (-0.54 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( -4.958 5.098 -7.158) 10.090 2.887 ( -9.029 14.345 -0.655) 16.963 3.592 ( -0.745 -9.926 1.433) 10.056 4.013 ( -13.119 0.812 3.710) 13.658 4.275 ( -0.135 1.484 -1.086) 1.845 4.475 ( 6.150 3.020 -1.992) 7.135 4.721 ( 1.967 2.373 -1.365) 3.371 5.102 ( -7.692 -1.711 6.238) 10.050 5.365 ( 2.613 -2.888 -1.608) 4.214 6.396 ( 2.801 -3.642 -1.960) 4.995 6.532 ( 6.706 -1.615 -1.200) 7.001 7.407 ( 1.035 1.034 0.114) 1.467 8.282 ( -2.591 3.550 -0.139) 4.397 8.801 ( -1.779 7.428 0.602) 7.662 9.577 ( 4.383 -10.417 4.671) 12.228 ======================= Grid point 577 (120/126) ======================= q-point: (-0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( -9.598 -0.054 -8.556) 12.858 2.842 ( -10.390 10.301 -0.522) 14.640 3.425 ( -8.010 -6.679 -0.611) 10.447 3.709 ( -17.786 -1.857 4.142) 18.356 4.351 ( 5.487 0.431 0.703) 5.549 4.570 ( 1.708 -0.388 0.397) 1.796 4.811 ( 4.286 3.037 -0.610) 5.288 4.930 ( -10.504 3.087 5.890) 12.432 5.312 ( -2.965 -6.283 -2.503) 7.385 6.482 ( 9.655 -0.328 -1.033) 9.716 6.649 ( 7.685 -1.669 -2.280) 8.188 7.463 ( 3.303 1.895 -0.197) 3.813 8.273 ( -1.556 2.007 0.001) 2.539 8.872 ( -0.891 9.794 0.604) 9.853 9.521 ( 1.933 -11.161 4.058) 12.032 ======================= Grid point 578 (121/126) ======================= q-point: (-0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( -11.552 -2.900 -5.201) 12.997 2.723 ( -11.467 3.758 2.337) 12.291 3.174 ( -13.218 -4.528 -3.478) 14.399 3.400 ( -16.453 1.875 -1.699) 16.646 4.438 ( 1.919 -0.344 3.218) 3.763 4.476 ( -8.873 -3.332 3.669) 10.164 4.789 ( -5.439 3.557 5.701) 8.645 4.975 ( 3.926 6.752 -1.738) 8.002 5.183 ( -1.465 -6.986 -4.149) 8.256 6.709 ( 14.377 1.302 0.269) 14.438 6.777 ( 9.803 -2.223 -1.782) 10.209 7.551 ( 4.197 1.673 -0.586) 4.556 8.269 ( -0.366 0.483 -0.238) 0.651 8.938 ( -3.305 8.378 0.522) 9.021 9.427 ( -0.472 -8.918 3.152) 9.470 ======================= Grid point 586 (122/126) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 4.519 11.580 -4.809) 13.328 2.960 ( 5.339 12.130 3.141) 13.620 3.343 ( 4.144 6.334 -3.153) 8.199 3.730 ( 12.047 12.528 -3.590) 17.747 4.339 ( -3.779 -2.981 3.531) 5.969 4.568 ( 1.372 -0.140 -1.062) 1.741 4.821 ( -2.604 -2.689 3.205) 4.928 5.068 ( 8.571 -0.043 -0.295) 8.576 5.177 ( -2.219 7.919 -1.151) 8.304 6.475 ( -6.122 -9.455 -0.029) 11.264 6.617 ( -4.352 -5.729 -0.639) 7.223 7.485 ( -1.931 -3.483 -0.754) 4.053 8.298 ( 1.382 1.772 -0.313) 2.269 9.024 ( 0.214 0.693 1.234) 1.432 9.353 ( -1.190 -1.919 4.117) 4.696 ======================= Grid point 587 (123/126) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 2.344 11.657 -3.920) 12.520 3.136 ( -1.933 15.421 2.025) 15.673 3.431 ( 4.868 -4.847 -2.319) 7.250 4.065 ( 11.459 10.800 -4.653) 16.420 4.269 ( -2.877 1.319 3.124) 4.447 4.532 ( -2.603 -5.787 -3.622) 7.306 4.723 ( -3.914 -1.284 3.017) 5.106 5.185 ( 3.065 2.928 -3.158) 5.286 5.240 ( 2.145 0.795 4.965) 5.467 6.335 ( -1.070 -4.343 -0.951) 4.573 6.490 ( -3.126 -6.218 -0.277) 6.965 7.425 ( -1.498 -1.724 -0.505) 2.339 8.345 ( 0.427 3.591 -0.393) 3.637 8.973 ( -7.106 4.628 2.183) 8.757 9.354 ( 6.228 -8.491 4.199) 11.337 ======================= Grid point 588 (124/126) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( -4.353 9.609 -4.877) 11.622 3.195 ( -7.933 13.153 1.054) 15.397 3.440 ( 5.269 -9.361 -1.079) 10.796 4.223 ( -6.329 5.017 1.220) 8.168 4.331 ( 0.105 2.709 -1.203) 2.966 4.382 ( 1.503 -2.517 -3.170) 4.318 4.696 ( 1.635 -0.614 0.302) 1.773 5.201 ( -4.026 0.489 4.151) 5.804 5.280 ( 3.810 -1.497 -0.053) 4.094 6.325 ( 1.440 -2.615 -1.789) 3.481 6.414 ( 2.810 -3.797 -0.656) 4.769 7.402 ( 0.080 -0.180 -0.310) 0.367 8.369 ( -2.269 3.585 -0.172) 4.246 8.928 ( -3.981 7.324 2.174) 8.615 9.368 ( 6.159 -10.824 4.369) 13.198 ======================= Grid point 590 (125/126) ======================= q-point: (-0.54 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( -10.460 2.062 -6.282) 12.374 3.138 ( -10.961 8.339 1.932) 13.907 3.428 ( 0.988 -5.331 -1.773) 5.704 4.008 ( -16.405 0.093 0.702) 16.421 4.303 ( 0.559 0.513 0.135) 0.770 4.509 ( 5.048 0.829 -1.627) 5.368 4.754 ( 4.291 0.240 0.136) 4.300 5.115 ( -6.460 3.020 3.568) 7.974 5.290 ( -0.533 -4.016 -0.186) 4.056 6.338 ( 4.749 -1.607 -1.060) 5.124 6.500 ( 7.366 -1.255 -1.383) 7.599 7.424 ( 2.204 0.487 -0.461) 2.304 8.341 ( -3.491 1.756 -0.025) 3.908 8.978 ( -0.417 8.282 1.749) 8.475 9.352 ( 4.310 -9.689 4.355) 11.464 ======================= Grid point 601 (126/126) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( 5.210 10.293 -4.108) 12.246 3.280 ( -2.912 -8.229 -1.933) 8.941 3.372 ( 2.161 6.114 1.669) 6.696 4.268 ( 6.972 8.372 -1.878) 11.055 4.317 ( -0.302 2.245 0.021) 2.265 4.416 ( -2.975 -5.313 -2.469) 6.571 4.675 ( -2.038 -2.728 0.455) 3.435 5.218 ( 2.844 1.358 2.329) 3.918 5.254 ( -1.980 -0.258 2.180) 2.957 6.296 ( 0.428 0.623 -1.404) 1.594 6.371 ( -3.020 -4.865 -1.206) 5.852 7.400 ( -0.343 -0.606 -0.387) 0.796 8.410 ( 1.308 2.153 -0.135) 2.523 9.055 ( 1.588 3.113 3.033) 4.627 9.200 ( -3.014 -5.489 3.962) 7.410 =================== 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 3/17745 10.0 2011.932 2011.932 1654.254 -0.000 0.000 0.000 3/17745 20.0 607.975 607.975 675.815 -0.000 0.000 0.000 3/17745 30.0 191.848 191.848 209.516 -0.000 0.000 0.000 3/17745 40.0 94.593 94.593 100.059 -0.000 0.000 0.000 3/17745 50.0 59.923 59.923 60.973 -0.000 0.000 0.000 3/17745 60.0 43.064 43.064 42.434 -0.000 0.000 0.000 3/17745 70.0 33.344 33.344 32.069 -0.000 0.000 0.000 3/17745 80.0 27.127 27.127 25.618 -0.000 0.000 0.000 3/17745 90.0 22.855 22.855 21.285 -0.000 0.000 0.000 3/17745 100.0 19.758 19.758 18.202 -0.000 0.000 0.000 3/17745 110.0 17.419 17.419 15.909 -0.000 0.000 0.000 3/17745 120.0 15.592 15.592 14.141 -0.000 0.000 0.000 3/17745 130.0 14.125 14.125 12.738 -0.000 0.000 0.000 3/17745 140.0 12.923 12.923 11.599 -0.000 0.000 0.000 3/17745 150.0 11.918 11.918 10.654 -0.000 0.000 0.000 3/17745 160.0 11.064 11.064 9.859 -0.000 0.000 0.000 3/17745 170.0 10.331 10.331 9.179 -0.000 0.000 0.000 3/17745 180.0 9.692 9.692 8.591 -0.000 0.000 0.000 3/17745 190.0 9.132 9.132 8.077 -0.000 0.000 0.000 3/17745 200.0 8.635 8.635 7.624 -0.000 0.000 0.000 3/17745 210.0 8.191 8.191 7.220 -0.000 0.000 0.000 3/17745 220.0 7.793 7.793 6.860 -0.000 0.000 0.000 3/17745 230.0 7.433 7.433 6.534 -0.000 0.000 0.000 3/17745 240.0 7.106 7.106 6.240 -0.000 0.000 0.000 3/17745 250.0 6.807 6.807 5.972 -0.000 0.000 0.000 3/17745 260.0 6.533 6.533 5.726 -0.000 0.000 0.000 3/17745 270.0 6.281 6.281 5.501 -0.000 0.000 0.000 3/17745 280.0 6.048 6.048 5.293 -0.000 0.000 0.000 3/17745 290.0 5.832 5.832 5.101 -0.000 0.000 0.000 3/17745 300.0 5.632 5.632 4.922 -0.000 0.000 0.000 3/17745 310.0 5.445 5.445 4.756 -0.000 0.000 0.000 3/17745 320.0 5.270 5.270 4.602 -0.000 0.000 0.000 3/17745 330.0 5.106 5.106 4.457 -0.000 0.000 0.000 3/17745 340.0 4.953 4.953 4.321 -0.000 0.000 0.000 3/17745 350.0 4.809 4.809 4.193 -0.000 0.000 0.000 3/17745 360.0 4.672 4.672 4.073 -0.000 0.000 0.000 3/17745 370.0 4.544 4.544 3.960 -0.000 0.000 0.000 3/17745 380.0 4.423 4.423 3.853 -0.000 0.000 0.000 3/17745 390.0 4.307 4.307 3.751 -0.000 0.000 0.000 3/17745 400.0 4.198 4.198 3.655 -0.000 0.000 0.000 3/17745 410.0 4.095 4.095 3.564 -0.000 0.000 0.000 3/17745 420.0 3.996 3.996 3.477 -0.000 0.000 0.000 3/17745 430.0 3.902 3.902 3.395 -0.000 0.000 0.000 3/17745 440.0 3.813 3.813 3.316 -0.000 0.000 0.000 3/17745 450.0 3.727 3.727 3.241 -0.000 0.000 0.000 3/17745 460.0 3.645 3.645 3.170 -0.000 0.000 0.000 3/17745 470.0 3.567 3.567 3.101 -0.000 0.000 0.000 3/17745 480.0 3.492 3.492 3.036 -0.000 0.000 0.000 3/17745 490.0 3.421 3.421 2.973 -0.000 0.000 0.000 3/17745 500.0 3.352 3.352 2.913 -0.000 0.000 0.000 3/17745 510.0 3.286 3.286 2.855 -0.000 0.000 0.000 3/17745 520.0 3.222 3.222 2.799 -0.000 0.000 0.000 3/17745 530.0 3.161 3.161 2.746 -0.000 0.000 0.000 3/17745 540.0 3.102 3.102 2.694 -0.000 0.000 0.000 3/17745 550.0 3.046 3.046 2.645 -0.000 0.000 0.000 3/17745 560.0 2.991 2.991 2.597 -0.000 0.000 0.000 3/17745 570.0 2.938 2.938 2.551 -0.000 0.000 0.000 3/17745 580.0 2.888 2.888 2.507 -0.000 0.000 0.000 3/17745 590.0 2.839 2.839 2.464 -0.000 0.000 0.000 3/17745 600.0 2.791 2.791 2.423 -0.000 0.000 0.000 3/17745 610.0 2.745 2.745 2.383 -0.000 0.000 0.000 3/17745 620.0 2.701 2.701 2.344 -0.000 0.000 0.000 3/17745 630.0 2.658 2.658 2.307 -0.000 0.000 0.000 3/17745 640.0 2.616 2.616 2.270 -0.000 0.000 0.000 3/17745 650.0 2.576 2.576 2.235 -0.000 0.000 0.000 3/17745 660.0 2.537 2.537 2.201 -0.000 0.000 0.000 3/17745 670.0 2.499 2.499 2.168 -0.000 0.000 0.000 3/17745 680.0 2.462 2.462 2.136 -0.000 0.000 0.000 3/17745 690.0 2.427 2.427 2.105 -0.000 0.000 0.000 3/17745 700.0 2.392 2.392 2.075 -0.000 0.000 0.000 3/17745 710.0 2.358 2.358 2.045 -0.000 0.000 0.000 3/17745 720.0 2.326 2.326 2.017 -0.000 0.000 0.000 3/17745 730.0 2.294 2.294 1.989 -0.000 0.000 0.000 3/17745 740.0 2.263 2.263 1.962 -0.000 0.000 0.000 3/17745 750.0 2.233 2.233 1.936 -0.000 0.000 0.000 3/17745 760.0 2.203 2.203 1.910 -0.000 0.000 0.000 3/17745 770.0 2.175 2.175 1.885 -0.000 0.000 0.000 3/17745 780.0 2.147 2.147 1.861 -0.000 0.000 0.000 3/17745 790.0 2.120 2.120 1.838 -0.000 0.000 0.000 3/17745 800.0 2.093 2.093 1.815 -0.000 0.000 0.000 3/17745 810.0 2.067 2.067 1.792 -0.000 0.000 0.000 3/17745 820.0 2.042 2.042 1.770 -0.000 0.000 0.000 3/17745 830.0 2.017 2.017 1.749 -0.000 0.000 0.000 3/17745 840.0 1.993 1.993 1.728 -0.000 0.000 0.000 3/17745 850.0 1.970 1.970 1.708 -0.000 0.000 0.000 3/17745 860.0 1.947 1.947 1.688 -0.000 0.000 0.000 3/17745 870.0 1.925 1.925 1.668 -0.000 0.000 0.000 3/17745 880.0 1.903 1.903 1.649 -0.000 0.000 0.000 3/17745 890.0 1.882 1.882 1.631 -0.000 0.000 0.000 3/17745 900.0 1.861 1.861 1.613 -0.000 0.000 0.000 3/17745 910.0 1.840 1.840 1.595 -0.000 0.000 0.000 3/17745 920.0 1.820 1.820 1.577 -0.000 0.000 0.000 3/17745 930.0 1.801 1.801 1.560 -0.000 0.000 0.000 3/17745 940.0 1.782 1.782 1.544 -0.000 0.000 0.000 3/17745 950.0 1.763 1.763 1.528 -0.000 0.000 0.000 3/17745 960.0 1.745 1.745 1.512 -0.000 0.000 0.000 3/17745 970.0 1.727 1.727 1.496 -0.000 0.000 0.000 3/17745 980.0 1.709 1.709 1.481 -0.000 0.000 0.000 3/17745 990.0 1.692 1.692 1.466 -0.000 0.000 0.000 3/17745 1000.0 1.675 1.675 1.451 -0.000 0.000 0.000 3/17745 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|