----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:20:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.835694915000000 2.835694915000000 5.018742255000000 b 2.835694915000000 -2.835694915000000 5.018742255000000 c 2.835694915000000 2.835694915000000 -5.018742255000000 Atomic positions (fractional): *1 O 0.73885565011555 0.73885565011555 0.00000000000000 15.999 2 O 0.48885565011555 0.98885565011555 0.50000000000000 15.999 3 O 0.01114434988445 0.51114434988445 0.50000000000000 15.999 4 O 0.26114434988445 0.26114434988445 0.00000000000000 15.999 *5 Cu 0.37500000000000 0.62500000000000 0.25000000000000 63.546 6 Cu 0.87500000000000 0.62500000000000 0.25000000000000 63.546 7 Cu 0.37500000000000 0.12500000000000 0.75000000000000 63.546 8 Cu 0.37500000000000 0.62500000000000 0.75000000000000 63.546 *9 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 10 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.671389830000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.671389830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.037484510000001 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.23885565011555 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.48885565011555 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.01114434988445 15.999 > 3 4 O 0.00000000000000 0.00000000000000 0.26114434988445 15.999 > 4 5 O 0.00000000000000 0.00000000000000 0.73885565011555 15.999 > 1 6 O 0.00000000000000 0.50000000000000 0.98885565011555 15.999 > 2 7 O 0.00000000000000 0.50000000000000 0.51114434988445 15.999 > 3 8 O 0.50000000000000 0.50000000000000 0.76114434988445 15.999 > 4 *9 Cu 0.25000000000000 0.00000000000000 0.37500000000000 63.546 > 5 10 Cu 0.50000000000000 0.75000000000000 0.12500000000000 63.546 > 6 11 Cu 0.75000000000000 0.00000000000000 0.37500000000000 63.546 > 7 12 Cu 0.50000000000000 0.25000000000000 0.12500000000000 63.546 > 8 13 Cu 0.75000000000000 0.50000000000000 0.87500000000000 63.546 > 5 14 Cu 0.00000000000000 0.25000000000000 0.62500000000000 63.546 > 6 15 Cu 0.25000000000000 0.50000000000000 0.87500000000000 63.546 > 7 16 Cu 0.00000000000000 0.75000000000000 0.62500000000000 63.546 > 8 *17 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 9 18 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 10 19 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 9 20 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.342779660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.342779660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.037484510000001 Atomic positions (fractional): *1 O 0.25000000000000 0.25000000000000 0.23885565011555 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.23885565011555 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.23885565011555 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.23885565011555 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.48885565011555 15.999 > 2 6 O 0.75000000000000 0.00000000000000 0.48885565011555 15.999 > 2 7 O 0.25000000000000 0.50000000000000 0.48885565011555 15.999 > 2 8 O 0.75000000000000 0.50000000000000 0.48885565011555 15.999 > 2 9 O 0.25000000000000 0.00000000000000 0.01114434988445 15.999 > 3 10 O 0.75000000000000 0.00000000000000 0.01114434988445 15.999 > 3 11 O 0.25000000000000 0.50000000000000 0.01114434988445 15.999 > 3 12 O 0.75000000000000 0.50000000000000 0.01114434988445 15.999 > 3 13 O 0.00000000000000 0.00000000000000 0.26114434988445 15.999 > 4 14 O 0.50000000000000 0.00000000000000 0.26114434988445 15.999 > 4 15 O 0.00000000000000 0.50000000000000 0.26114434988445 15.999 > 4 16 O 0.50000000000000 0.50000000000000 0.26114434988445 15.999 > 4 17 O 0.00000000000000 0.00000000000000 0.73885565011555 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.73885565011555 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.73885565011555 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.73885565011555 15.999 > 1 21 O 0.00000000000000 0.25000000000000 0.98885565011555 15.999 > 2 22 O 0.50000000000000 0.25000000000000 0.98885565011555 15.999 > 2 23 O 0.00000000000000 0.75000000000000 0.98885565011555 15.999 > 2 24 O 0.50000000000000 0.75000000000000 0.98885565011555 15.999 > 2 25 O 0.00000000000000 0.25000000000000 0.51114434988445 15.999 > 3 26 O 0.50000000000000 0.25000000000000 0.51114434988445 15.999 > 3 27 O 0.00000000000000 0.75000000000000 0.51114434988445 15.999 > 3 28 O 0.50000000000000 0.75000000000000 0.51114434988445 15.999 > 3 29 O 0.25000000000000 0.25000000000000 0.76114434988445 15.999 > 4 30 O 0.75000000000000 0.25000000000000 0.76114434988445 15.999 > 4 31 O 0.25000000000000 0.75000000000000 0.76114434988445 15.999 > 4 32 O 0.75000000000000 0.75000000000000 0.76114434988445 15.999 > 4 *33 Cu 0.12500000000000 0.00000000000000 0.37500000000000 63.546 > 5 34 Cu 0.62500000000000 0.00000000000000 0.37500000000000 63.546 > 5 35 Cu 0.12500000000000 0.50000000000000 0.37500000000000 63.546 > 5 36 Cu 0.62500000000000 0.50000000000000 0.37500000000000 63.546 > 5 37 Cu 0.25000000000000 0.37500000000000 0.12500000000000 63.546 > 6 38 Cu 0.75000000000000 0.37500000000000 0.12500000000000 63.546 > 6 39 Cu 0.25000000000000 0.87500000000000 0.12500000000000 63.546 > 6 40 Cu 0.75000000000000 0.87500000000000 0.12500000000000 63.546 > 6 41 Cu 0.37500000000000 0.00000000000000 0.37500000000000 63.546 > 7 42 Cu 0.87500000000000 0.00000000000000 0.37500000000000 63.546 > 7 43 Cu 0.37500000000000 0.50000000000000 0.37500000000000 63.546 > 7 44 Cu 0.87500000000000 0.50000000000000 0.37500000000000 63.546 > 7 45 Cu 0.25000000000000 0.12500000000000 0.12500000000000 63.546 > 8 46 Cu 0.75000000000000 0.12500000000000 0.12500000000000 63.546 > 8 47 Cu 0.25000000000000 0.62500000000000 0.12500000000000 63.546 > 8 48 Cu 0.75000000000000 0.62500000000000 0.12500000000000 63.546 > 8 49 Cu 0.37500000000000 0.25000000000000 0.87500000000000 63.546 > 5 50 Cu 0.87500000000000 0.25000000000000 0.87500000000000 63.546 > 5 51 Cu 0.37500000000000 0.75000000000000 0.87500000000000 63.546 > 5 52 Cu 0.87500000000000 0.75000000000000 0.87500000000000 63.546 > 5 53 Cu 0.00000000000000 0.12500000000000 0.62500000000000 63.546 > 6 54 Cu 0.50000000000000 0.12500000000000 0.62500000000000 63.546 > 6 55 Cu 0.00000000000000 0.62500000000000 0.62500000000000 63.546 > 6 56 Cu 0.50000000000000 0.62500000000000 0.62500000000000 63.546 > 6 57 Cu 0.12500000000000 0.25000000000000 0.87500000000000 63.546 > 7 58 Cu 0.62500000000000 0.25000000000000 0.87500000000000 63.546 > 7 59 Cu 0.12500000000000 0.75000000000000 0.87500000000000 63.546 > 7 60 Cu 0.62500000000000 0.75000000000000 0.87500000000000 63.546 > 7 61 Cu 0.00000000000000 0.37500000000000 0.62500000000000 63.546 > 8 62 Cu 0.50000000000000 0.37500000000000 0.62500000000000 63.546 > 8 63 Cu 0.00000000000000 0.87500000000000 0.62500000000000 63.546 > 8 64 Cu 0.50000000000000 0.87500000000000 0.62500000000000 63.546 > 8 *65 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 9 66 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 9 67 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 9 68 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 9 69 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 10 70 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 10 71 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 10 72 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 10 73 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 9 74 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 9 75 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 9 76 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 9 77 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 10 78 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 10 79 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 10 80 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4675333 0.0000000 0.0000000 0.0000000 6.4675333 0.0000000 0.0000000 0.0000000 6.0789409 -------------------------- Born effective charges -------------------------- 1 O -1.6823238 0.0000000 0.0000000 0.0000000 -2.1305990 0.0000000 0.0000000 0.0000000 -2.2572110 2 O -2.1305990 0.0000000 0.0000000 0.0000000 -1.6823238 0.0000000 0.0000000 0.0000000 -2.2572110 3 O -1.6823238 0.0000000 0.0000000 0.0000000 -2.1305990 0.0000000 0.0000000 0.0000000 -2.2572110 4 O -2.1305990 0.0000000 0.0000000 0.0000000 -1.6823238 0.0000000 0.0000000 0.0000000 -2.2572110 5 Cu 1.0665084 0.0000000 0.6565790 0.0000000 -0.2836981 0.0000000 0.3465521 0.0000000 0.6369554 6 Cu -0.2836981 0.0000000 0.0000000 0.0000000 1.0665084 -0.6565790 0.0000000 -0.3465521 0.6369554 7 Cu 1.0665084 0.0000000 -0.6565790 0.0000000 -0.2836981 0.0000000 -0.3465521 0.0000000 0.6369554 8 Cu -0.2836981 0.0000000 0.0000000 0.0000000 1.0665084 0.6565790 0.0000000 0.3465521 0.6369554 9 Ba 3.0301125 0.0000000 0.0000000 0.0000000 3.0301125 0.0000000 0.0000000 0.0000000 3.2405111 10 Ba 3.0301125 0.0000000 0.0000000 0.0000000 3.0301125 0.0000000 0.0000000 0.0000000 3.2405111 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 290 Number of blocks in projector: 296 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 93 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 60 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 25 Use standard eigh solver. Tree of FC basis block matrices: - (290, 280), data: False |-- (25, 25), data: True |-- (60, 57), data: True |-- (93, 91), data: True |-- (112, 107), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.133 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.139 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 290 Number of blocks in projector: 296 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 93 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 60 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 25 Use standard eigh solver. Tree of FC basis block matrices: - (290, 280), data: False |-- (25, 25), data: True |-- (60, 57), data: True |-- (93, 91), data: True |-- (112, 107), 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 22:20:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:20:07]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.835694915000000 2.835694915000000 5.018742255000000 b 2.835694915000000 -2.835694915000000 5.018742255000000 c 2.835694915000000 2.835694915000000 -5.018742255000000 Atomic positions (fractional): 1 O 0.73885565011555 0.73885565011555 0.00000000000000 15.999 2 O 0.48885565011555 0.98885565011555 0.50000000000000 15.999 3 O 0.01114434988445 0.51114434988445 0.50000000000000 15.999 4 O 0.26114434988445 0.26114434988445 0.00000000000000 15.999 5 Cu 0.37500000000000 0.62500000000000 0.25000000000000 63.546 6 Cu 0.87500000000000 0.62500000000000 0.25000000000000 63.546 7 Cu 0.37500000000000 0.12500000000000 0.75000000000000 63.546 8 Cu 0.37500000000000 0.62500000000000 0.75000000000000 63.546 9 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 10 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.342779660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.342779660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.037484510000001 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.23885565011555 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.23885565011555 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.23885565011555 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.23885565011555 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.48885565011555 15.999 > 5 6 O 0.75000000000000 0.00000000000000 0.48885565011555 15.999 > 5 7 O 0.25000000000000 0.50000000000000 0.48885565011555 15.999 > 5 8 O 0.75000000000000 0.50000000000000 0.48885565011555 15.999 > 5 9 O 0.25000000000000 0.00000000000000 0.01114434988445 15.999 > 9 10 O 0.75000000000000 0.00000000000000 0.01114434988445 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.01114434988445 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.01114434988445 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.26114434988445 15.999 > 13 14 O 0.50000000000000 0.00000000000000 0.26114434988445 15.999 > 13 15 O 0.00000000000000 0.50000000000000 0.26114434988445 15.999 > 13 16 O 0.50000000000000 0.50000000000000 0.26114434988445 15.999 > 13 17 O 0.00000000000000 0.00000000000000 0.73885565011555 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.73885565011555 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.73885565011555 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.73885565011555 15.999 > 1 21 O 0.00000000000000 0.25000000000000 0.98885565011555 15.999 > 5 22 O 0.50000000000000 0.25000000000000 0.98885565011555 15.999 > 5 23 O 0.00000000000000 0.75000000000000 0.98885565011555 15.999 > 5 24 O 0.50000000000000 0.75000000000000 0.98885565011555 15.999 > 5 25 O 0.00000000000000 0.25000000000000 0.51114434988445 15.999 > 9 26 O 0.50000000000000 0.25000000000000 0.51114434988445 15.999 > 9 27 O 0.00000000000000 0.75000000000000 0.51114434988445 15.999 > 9 28 O 0.50000000000000 0.75000000000000 0.51114434988445 15.999 > 9 29 O 0.25000000000000 0.25000000000000 0.76114434988445 15.999 > 13 30 O 0.75000000000000 0.25000000000000 0.76114434988445 15.999 > 13 31 O 0.25000000000000 0.75000000000000 0.76114434988445 15.999 > 13 32 O 0.75000000000000 0.75000000000000 0.76114434988445 15.999 > 13 33 Cu 0.12500000000000 0.00000000000000 0.37500000000000 63.546 > 33 34 Cu 0.62500000000000 0.00000000000000 0.37500000000000 63.546 > 33 35 Cu 0.12500000000000 0.50000000000000 0.37500000000000 63.546 > 33 36 Cu 0.62500000000000 0.50000000000000 0.37500000000000 63.546 > 33 37 Cu 0.25000000000000 0.37500000000000 0.12500000000000 63.546 > 37 38 Cu 0.75000000000000 0.37500000000000 0.12500000000000 63.546 > 37 39 Cu 0.25000000000000 0.87500000000000 0.12500000000000 63.546 > 37 40 Cu 0.75000000000000 0.87500000000000 0.12500000000000 63.546 > 37 41 Cu 0.37500000000000 0.00000000000000 0.37500000000000 63.546 > 41 42 Cu 0.87500000000000 0.00000000000000 0.37500000000000 63.546 > 41 43 Cu 0.37500000000000 0.50000000000000 0.37500000000000 63.546 > 41 44 Cu 0.87500000000000 0.50000000000000 0.37500000000000 63.546 > 41 45 Cu 0.25000000000000 0.12500000000000 0.12500000000000 63.546 > 45 46 Cu 0.75000000000000 0.12500000000000 0.12500000000000 63.546 > 45 47 Cu 0.25000000000000 0.62500000000000 0.12500000000000 63.546 > 45 48 Cu 0.75000000000000 0.62500000000000 0.12500000000000 63.546 > 45 49 Cu 0.37500000000000 0.25000000000000 0.87500000000000 63.546 > 33 50 Cu 0.87500000000000 0.25000000000000 0.87500000000000 63.546 > 33 51 Cu 0.37500000000000 0.75000000000000 0.87500000000000 63.546 > 33 52 Cu 0.87500000000000 0.75000000000000 0.87500000000000 63.546 > 33 53 Cu 0.00000000000000 0.12500000000000 0.62500000000000 63.546 > 37 54 Cu 0.50000000000000 0.12500000000000 0.62500000000000 63.546 > 37 55 Cu 0.00000000000000 0.62500000000000 0.62500000000000 63.546 > 37 56 Cu 0.50000000000000 0.62500000000000 0.62500000000000 63.546 > 37 57 Cu 0.12500000000000 0.25000000000000 0.87500000000000 63.546 > 41 58 Cu 0.62500000000000 0.25000000000000 0.87500000000000 63.546 > 41 59 Cu 0.12500000000000 0.75000000000000 0.87500000000000 63.546 > 41 60 Cu 0.62500000000000 0.75000000000000 0.87500000000000 63.546 > 41 61 Cu 0.00000000000000 0.37500000000000 0.62500000000000 63.546 > 45 62 Cu 0.50000000000000 0.37500000000000 0.62500000000000 63.546 > 45 63 Cu 0.00000000000000 0.87500000000000 0.62500000000000 63.546 > 45 64 Cu 0.50000000000000 0.87500000000000 0.62500000000000 63.546 > 45 65 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 65 66 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 65 67 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 65 68 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 65 69 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 69 70 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 69 71 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 69 72 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 69 73 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 65 74 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 65 75 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 65 76 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 65 77 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 69 78 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 69 79 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 69 80 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4675333 0.0000000 0.0000000 0.0000000 6.4675333 0.0000000 0.0000000 0.0000000 6.0789409 -------------------------- Born effective charges -------------------------- 1 O -1.6823238 0.0000000 0.0000000 0.0000000 -2.1305990 0.0000000 0.0000000 0.0000000 -2.2572110 2 O -2.1305990 0.0000000 0.0000000 0.0000000 -1.6823238 0.0000000 0.0000000 0.0000000 -2.2572110 3 O -1.6823238 0.0000000 0.0000000 0.0000000 -2.1305990 0.0000000 0.0000000 0.0000000 -2.2572110 4 O -2.1305990 0.0000000 0.0000000 0.0000000 -1.6823238 0.0000000 0.0000000 0.0000000 -2.2572110 5 Cu 1.0665084 0.0000000 0.6565790 0.0000000 -0.2836981 0.0000000 0.3465521 0.0000000 0.6369554 6 Cu -0.2836981 0.0000000 0.0000000 0.0000000 1.0665084 -0.6565790 0.0000000 -0.3465521 0.6369554 7 Cu 1.0665084 0.0000000 -0.6565790 0.0000000 -0.2836981 0.0000000 -0.3465521 0.0000000 0.6369554 8 Cu -0.2836981 0.0000000 0.0000000 0.0000000 1.0665084 0.6565790 0.0000000 0.3465521 0.6369554 9 Ba 3.0301125 0.0000000 0.0000000 0.0000000 3.0301125 0.0000000 0.0000000 0.0000000 3.2405111 10 Ba 3.0301125 0.0000000 0.0000000 0.0000000 3.0301125 0.0000000 0.0000000 0.0000000 3.2405111 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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: -0.00000006 (zzz) -0.00000006 (zzz) -0.00000006 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:20:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:20:13]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.835694915000000 2.835694915000000 5.018742255000000 b 2.835694915000000 -2.835694915000000 5.018742255000000 c 2.835694915000000 2.835694915000000 -5.018742255000000 Atomic positions (fractional): 1 O 0.73885565011555 0.73885565011555 0.00000000000000 15.999 2 O 0.48885565011555 0.98885565011555 0.50000000000000 15.999 3 O 0.01114434988445 0.51114434988445 0.50000000000000 15.999 4 O 0.26114434988445 0.26114434988445 0.00000000000000 15.999 5 Cu 0.37500000000000 0.62500000000000 0.25000000000000 63.546 6 Cu 0.87500000000000 0.62500000000000 0.25000000000000 63.546 7 Cu 0.37500000000000 0.12500000000000 0.75000000000000 63.546 8 Cu 0.37500000000000 0.62500000000000 0.75000000000000 63.546 9 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 10 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.342779660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.342779660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.037484510000001 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.23885565011555 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.23885565011555 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.23885565011555 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.23885565011555 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.48885565011555 15.999 > 5 6 O 0.75000000000000 0.00000000000000 0.48885565011555 15.999 > 5 7 O 0.25000000000000 0.50000000000000 0.48885565011555 15.999 > 5 8 O 0.75000000000000 0.50000000000000 0.48885565011555 15.999 > 5 9 O 0.25000000000000 0.00000000000000 0.01114434988445 15.999 > 9 10 O 0.75000000000000 0.00000000000000 0.01114434988445 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.01114434988445 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.01114434988445 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.26114434988445 15.999 > 13 14 O 0.50000000000000 0.00000000000000 0.26114434988445 15.999 > 13 15 O 0.00000000000000 0.50000000000000 0.26114434988445 15.999 > 13 16 O 0.50000000000000 0.50000000000000 0.26114434988445 15.999 > 13 17 O 0.00000000000000 0.00000000000000 0.73885565011555 15.999 > 1 18 O 0.50000000000000 0.00000000000000 0.73885565011555 15.999 > 1 19 O 0.00000000000000 0.50000000000000 0.73885565011555 15.999 > 1 20 O 0.50000000000000 0.50000000000000 0.73885565011555 15.999 > 1 21 O 0.00000000000000 0.25000000000000 0.98885565011555 15.999 > 5 22 O 0.50000000000000 0.25000000000000 0.98885565011555 15.999 > 5 23 O 0.00000000000000 0.75000000000000 0.98885565011555 15.999 > 5 24 O 0.50000000000000 0.75000000000000 0.98885565011555 15.999 > 5 25 O 0.00000000000000 0.25000000000000 0.51114434988445 15.999 > 9 26 O 0.50000000000000 0.25000000000000 0.51114434988445 15.999 > 9 27 O 0.00000000000000 0.75000000000000 0.51114434988445 15.999 > 9 28 O 0.50000000000000 0.75000000000000 0.51114434988445 15.999 > 9 29 O 0.25000000000000 0.25000000000000 0.76114434988445 15.999 > 13 30 O 0.75000000000000 0.25000000000000 0.76114434988445 15.999 > 13 31 O 0.25000000000000 0.75000000000000 0.76114434988445 15.999 > 13 32 O 0.75000000000000 0.75000000000000 0.76114434988445 15.999 > 13 33 Cu 0.12500000000000 0.00000000000000 0.37500000000000 63.546 > 33 34 Cu 0.62500000000000 0.00000000000000 0.37500000000000 63.546 > 33 35 Cu 0.12500000000000 0.50000000000000 0.37500000000000 63.546 > 33 36 Cu 0.62500000000000 0.50000000000000 0.37500000000000 63.546 > 33 37 Cu 0.25000000000000 0.37500000000000 0.12500000000000 63.546 > 37 38 Cu 0.75000000000000 0.37500000000000 0.12500000000000 63.546 > 37 39 Cu 0.25000000000000 0.87500000000000 0.12500000000000 63.546 > 37 40 Cu 0.75000000000000 0.87500000000000 0.12500000000000 63.546 > 37 41 Cu 0.37500000000000 0.00000000000000 0.37500000000000 63.546 > 41 42 Cu 0.87500000000000 0.00000000000000 0.37500000000000 63.546 > 41 43 Cu 0.37500000000000 0.50000000000000 0.37500000000000 63.546 > 41 44 Cu 0.87500000000000 0.50000000000000 0.37500000000000 63.546 > 41 45 Cu 0.25000000000000 0.12500000000000 0.12500000000000 63.546 > 45 46 Cu 0.75000000000000 0.12500000000000 0.12500000000000 63.546 > 45 47 Cu 0.25000000000000 0.62500000000000 0.12500000000000 63.546 > 45 48 Cu 0.75000000000000 0.62500000000000 0.12500000000000 63.546 > 45 49 Cu 0.37500000000000 0.25000000000000 0.87500000000000 63.546 > 33 50 Cu 0.87500000000000 0.25000000000000 0.87500000000000 63.546 > 33 51 Cu 0.37500000000000 0.75000000000000 0.87500000000000 63.546 > 33 52 Cu 0.87500000000000 0.75000000000000 0.87500000000000 63.546 > 33 53 Cu 0.00000000000000 0.12500000000000 0.62500000000000 63.546 > 37 54 Cu 0.50000000000000 0.12500000000000 0.62500000000000 63.546 > 37 55 Cu 0.00000000000000 0.62500000000000 0.62500000000000 63.546 > 37 56 Cu 0.50000000000000 0.62500000000000 0.62500000000000 63.546 > 37 57 Cu 0.12500000000000 0.25000000000000 0.87500000000000 63.546 > 41 58 Cu 0.62500000000000 0.25000000000000 0.87500000000000 63.546 > 41 59 Cu 0.12500000000000 0.75000000000000 0.87500000000000 63.546 > 41 60 Cu 0.62500000000000 0.75000000000000 0.87500000000000 63.546 > 41 61 Cu 0.00000000000000 0.37500000000000 0.62500000000000 63.546 > 45 62 Cu 0.50000000000000 0.37500000000000 0.62500000000000 63.546 > 45 63 Cu 0.00000000000000 0.87500000000000 0.62500000000000 63.546 > 45 64 Cu 0.50000000000000 0.87500000000000 0.62500000000000 63.546 > 45 65 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 65 66 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 65 67 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 65 68 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 65 69 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 69 70 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 69 71 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 69 72 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 69 73 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 65 74 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 65 75 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 65 76 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 65 77 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 69 78 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 69 79 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 69 80 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4675333 0.0000000 0.0000000 0.0000000 6.4675333 0.0000000 0.0000000 0.0000000 6.0789409 -------------------------- Born effective charges -------------------------- 1 O -1.6823238 0.0000000 0.0000000 0.0000000 -2.1305990 0.0000000 0.0000000 0.0000000 -2.2572110 2 O -2.1305990 0.0000000 0.0000000 0.0000000 -1.6823238 0.0000000 0.0000000 0.0000000 -2.2572110 3 O -1.6823238 0.0000000 0.0000000 0.0000000 -2.1305990 0.0000000 0.0000000 0.0000000 -2.2572110 4 O -2.1305990 0.0000000 0.0000000 0.0000000 -1.6823238 0.0000000 0.0000000 0.0000000 -2.2572110 5 Cu 1.0665084 0.0000000 0.6565790 0.0000000 -0.2836981 0.0000000 0.3465521 0.0000000 0.6369554 6 Cu -0.2836981 0.0000000 0.0000000 0.0000000 1.0665084 -0.6565790 0.0000000 -0.3465521 0.6369554 7 Cu 1.0665084 0.0000000 -0.6565790 0.0000000 -0.2836981 0.0000000 -0.3465521 0.0000000 0.6369554 8 Cu -0.2836981 0.0000000 0.0000000 0.0000000 1.0665084 0.6565790 0.0000000 0.3465521 0.6369554 9 Ba 3.0301125 0.0000000 0.0000000 0.0000000 3.0301125 0.0000000 0.0000000 0.0000000 3.2405111 10 Ba 3.0301125 0.0000000 0.0000000 0.0000000 3.0301125 0.0000000 0.0000000 0.0000000 3.2405111 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (zzz) -0.00000006 (zzz) -0.00000006 (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 ... Generalized regular grid: [ 1 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ] 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: 0.76, Number of G-points: 291, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 90 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 1.316 ( 0.000 0.000 -0.000) 0.000 1.316 ( 0.000 -0.000 -0.000) 0.000 1.802 ( 0.000 -0.000 0.000) 0.000 2.605 ( 0.000 0.000 -0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.938 ( -0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 -0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.889 ( -0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.484 ( -0.000 0.000 0.000) 0.000 5.914 ( -0.000 0.000 0.000) 0.000 5.945 ( -0.000 0.000 -0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 7.726 ( 0.000 -0.000 0.000) 0.000 14.904 ( -0.000 -0.000 0.000) 0.000 15.198 ( -0.000 0.000 -0.000) 0.000 16.451 ( 0.000 -0.000 0.000) 0.000 16.451 ( -0.000 0.000 0.000) 0.000 17.384 ( 0.000 0.000 0.000) 0.000 17.810 ( -0.000 0.000 -0.000) 0.000 18.507 ( 0.000 0.000 -0.000) 0.000 18.507 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 10.981 10.981 0.000) 15.529 0.706 ( 17.638 17.638 0.000) 24.944 1.070 ( 26.252 26.252 0.000) 37.126 1.486 ( 7.841 7.841 0.000) 11.088 1.607 ( 5.774 5.774 0.000) 8.165 1.792 ( -0.480 -0.480 0.000) 0.679 2.612 ( 0.020 0.020 0.000) 0.028 2.629 ( 0.516 0.516 0.000) 0.730 2.908 ( -1.930 -1.930 0.000) 2.729 3.192 ( -0.901 -0.901 0.000) 1.274 3.233 ( 2.423 2.423 0.000) 3.426 3.555 ( -2.704 -2.704 0.000) 3.823 3.911 ( 0.278 0.278 0.000) 0.394 3.974 ( -6.318 -6.318 0.000) 8.935 3.977 ( 3.652 3.652 0.000) 5.164 4.183 ( -3.505 -3.505 0.000) 4.956 4.831 ( 16.369 16.369 0.000) 23.149 4.918 ( 16.628 16.628 0.000) 23.515 5.837 ( -5.396 -5.396 0.000) 7.631 5.844 ( -3.029 -3.029 0.000) 4.284 7.729 ( 0.065 0.065 0.000) 0.092 8.595 ( -0.011 -0.011 0.000) 0.015 14.935 ( 1.616 1.616 0.000) 2.285 15.275 ( 3.887 3.887 0.000) 5.497 16.396 ( -2.692 -2.692 0.000) 3.808 16.486 ( 1.674 1.674 0.000) 2.368 17.427 ( 2.060 2.060 0.000) 2.913 17.817 ( 0.406 0.406 0.000) 0.575 18.480 ( -1.395 -1.395 0.000) 1.973 19.139 ( -2.471 -2.471 0.000) 3.494 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 10.744 10.744 0.000) 15.195 1.366 ( 15.805 15.805 0.000) 22.351 1.772 ( -0.363 -0.363 0.000) 0.513 1.832 ( 8.247 8.247 0.000) 11.663 1.855 ( 10.311 10.311 0.000) 14.581 2.075 ( 21.037 21.037 0.000) 29.751 2.589 ( -1.176 -1.176 0.000) 1.663 2.626 ( -0.329 -0.329 0.000) 0.465 2.757 ( -5.812 -5.812 0.000) 8.219 3.149 ( -0.840 -0.840 0.000) 1.188 3.328 ( 1.775 1.775 0.000) 2.510 3.460 ( -2.148 -2.148 0.000) 3.038 3.760 ( -4.750 -4.750 0.000) 6.718 3.904 ( -0.829 -0.829 0.000) 1.172 3.994 ( -5.771 -5.771 0.000) 8.161 4.151 ( 5.182 5.182 0.000) 7.329 5.326 ( -1.206 -1.206 0.000) 1.706 5.539 ( -8.588 -8.588 0.000) 12.146 5.664 ( 19.663 19.663 0.000) 27.808 5.988 ( 18.452 18.452 0.000) 26.095 7.721 ( -0.666 -0.666 0.000) 0.943 8.581 ( -0.923 -0.923 0.000) 1.306 15.036 ( 3.629 3.629 0.000) 5.132 15.492 ( 6.953 6.953 0.000) 9.833 16.250 ( -4.666 -4.666 0.000) 6.599 16.559 ( 1.590 1.590 0.000) 2.248 17.537 ( 3.456 3.456 0.000) 4.888 17.854 ( 1.761 1.761 0.000) 2.490 18.397 ( -2.827 -2.827 0.000) 3.998 18.999 ( -4.610 -4.610 0.000) 6.520 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 10.391 10.391 0.000) 14.694 1.788 ( 1.489 1.489 0.000) 2.105 1.915 ( 11.663 11.663 0.000) 16.494 2.059 ( 3.219 3.219 0.000) 4.552 2.264 ( 9.762 9.762 0.000) 13.805 2.478 ( -7.274 -7.274 0.000) 10.286 2.527 ( -1.945 -1.945 0.000) 2.750 2.634 ( 0.963 0.963 0.000) 1.362 2.715 ( 7.823 7.823 0.000) 11.064 3.257 ( 9.487 9.487 0.000) 13.417 3.325 ( -2.418 -2.418 0.000) 3.420 3.386 ( -1.439 -1.439 0.000) 2.035 3.593 ( -3.800 -3.800 0.000) 5.374 3.775 ( -4.540 -4.540 0.000) 6.420 3.837 ( -2.628 -2.628 0.000) 3.717 4.368 ( 5.650 5.650 0.000) 7.990 4.994 ( -12.029 -12.029 0.000) 17.011 5.159 ( -9.674 -9.674 0.000) 13.680 6.434 ( 18.346 18.346 0.000) 25.945 6.907 ( 23.717 23.717 0.000) 33.541 7.655 ( -3.026 -3.026 0.000) 4.280 8.495 ( -3.899 -3.899 0.000) 5.515 15.221 ( 5.750 5.750 0.000) 8.132 15.801 ( 8.570 8.570 0.000) 12.120 16.035 ( -6.268 -6.268 0.000) 8.865 16.568 ( -1.606 -1.606 0.000) 2.272 17.693 ( 4.482 4.482 0.000) 6.338 17.978 ( 4.718 4.718 0.000) 6.672 18.260 ( -4.119 -4.119 0.000) 5.825 18.783 ( -6.334 -6.334 0.000) 8.958 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 10.481 10.481 0.000) 14.822 1.900 ( 4.060 4.060 0.000) 5.741 2.057 ( -2.963 -2.963 0.000) 4.191 2.078 ( -9.776 -9.776 0.000) 13.825 2.265 ( 5.844 5.844 0.000) 8.265 2.433 ( -3.018 -3.018 0.000) 4.269 2.703 ( 2.355 2.355 0.000) 3.330 2.733 ( 11.195 11.195 0.000) 15.833 2.784 ( -1.235 -1.235 0.000) 1.747 3.121 ( -7.928 -7.928 0.000) 11.211 3.373 ( 0.973 0.973 0.000) 1.376 3.457 ( -3.077 -3.077 0.000) 4.351 3.613 ( 1.969 1.969 0.000) 2.784 3.712 ( -3.345 -3.345 0.000) 4.730 3.882 ( 13.981 13.981 0.000) 19.772 4.466 ( -14.566 -14.566 0.000) 20.599 4.585 ( 5.524 5.524 0.000) 7.813 4.825 ( -7.135 -7.135 0.000) 10.090 7.057 ( 13.125 13.125 0.000) 18.562 7.457 ( -7.402 -7.402 0.000) 10.467 7.719 ( 17.157 17.157 0.000) 24.264 8.240 ( -9.587 -9.587 0.000) 13.558 15.478 ( 7.174 7.174 0.000) 10.145 15.766 ( -7.307 -7.307 0.000) 10.334 16.138 ( 8.266 8.266 0.000) 11.690 16.420 ( -5.780 -5.780 0.000) 8.174 17.882 ( 5.067 5.067 0.000) 7.165 18.081 ( -4.946 -4.946 0.000) 6.995 18.217 ( 7.169 7.169 0.000) 10.139 18.510 ( -7.455 -7.455 0.000) 10.543 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -0.000 12.890 5.476) 14.005 0.883 ( -0.000 11.998 19.355) 22.772 1.333 ( -0.000 0.124 0.931) 0.939 1.737 ( -0.000 6.435 -0.270) 6.441 1.764 ( -0.000 24.927 5.263) 25.476 1.902 ( -0.000 17.456 3.051) 17.720 2.352 ( 0.000 -8.275 -4.059) 9.217 2.686 ( 0.000 -1.204 -2.160) 2.473 2.934 ( -0.000 -1.193 1.871) 2.219 3.133 ( 0.000 0.791 -1.470) 1.669 3.227 ( 0.000 1.053 -4.474) 4.596 3.623 ( 0.000 -0.810 -1.084) 1.354 3.660 ( 0.000 -4.793 -1.477) 5.016 3.839 ( 0.000 -4.599 1.143) 4.738 4.041 ( -0.000 1.803 0.595) 1.898 4.168 ( 0.000 6.088 -14.490) 15.717 5.090 ( -0.000 18.022 1.515) 18.086 5.169 ( -0.000 24.309 -0.357) 24.311 5.686 ( 0.000 -11.965 6.070) 13.417 6.028 ( -0.000 -1.720 3.559) 3.953 7.451 ( 0.000 -13.632 -0.374) 13.637 8.639 ( 0.000 14.154 -12.539) 18.909 14.971 ( -0.000 1.899 1.295) 2.298 15.353 ( -0.000 9.155 -1.630) 9.299 16.450 ( 0.000 0.249 -0.594) 0.644 16.460 ( -0.000 -5.202 6.577) 8.385 17.611 ( -0.000 -1.538 10.410) 10.523 17.825 ( -0.000 1.312 -0.309) 1.348 18.529 ( -0.000 0.828 0.220) 0.857 18.938 ( 0.000 -7.294 -6.629) 9.856 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 9.263 11.670 7.650) 16.749 1.210 ( 14.641 8.881 9.642) 19.652 1.500 ( 15.244 -0.450 0.367) 15.255 1.726 ( 0.302 -0.656 -3.488) 3.562 2.160 ( 0.125 11.463 1.919) 11.624 2.294 ( 9.224 -7.512 -3.163) 12.309 2.430 ( 3.623 24.883 0.411) 25.149 2.595 ( -2.194 -3.103 -2.021) 4.304 2.879 ( -2.583 -3.206 5.851) 7.155 3.118 ( 0.180 0.437 1.062) 1.163 3.292 ( 2.546 2.387 -3.525) 4.960 3.475 ( -4.446 -1.643 0.345) 4.752 3.718 ( 4.039 -4.701 -0.380) 6.209 3.747 ( -0.533 -2.930 0.645) 3.047 4.030 ( -4.982 2.061 0.828) 5.455 4.214 ( -3.663 4.794 -13.552) 14.834 5.026 ( 2.507 -22.010 2.304) 22.272 5.778 ( -5.405 5.624 4.302) 8.908 5.790 ( 11.837 24.475 0.440) 27.190 6.105 ( 7.007 17.191 -1.722) 18.643 7.264 ( 12.826 -19.424 -0.335) 23.279 8.778 ( -7.713 8.437 -5.884) 12.856 15.036 ( 3.209 1.790 1.296) 3.896 15.595 ( 1.421 13.528 -2.514) 13.833 16.266 ( -2.460 -10.122 7.185) 12.654 16.499 ( 3.738 -0.328 -0.456) 3.780 17.664 ( -0.917 5.599 3.783) 6.819 17.877 ( 0.682 4.206 -0.506) 4.291 18.460 ( -6.177 -1.291 -0.092) 6.311 18.802 ( 3.175 -9.726 -4.428) 11.148 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 5.750 9.351 9.111) 14.266 1.678 ( 12.554 2.387 -1.735) 12.896 1.775 ( 8.971 2.044 -0.199) 9.203 1.832 ( 17.513 -0.898 0.238) 17.538 2.285 ( 2.044 -1.198 3.095) 3.897 2.383 ( 8.173 -1.619 -1.678) 8.499 2.464 ( -1.628 -2.399 -2.624) 3.910 2.723 ( -1.276 -5.281 7.015) 8.873 2.801 ( -1.778 5.122 -3.014) 6.203 3.219 ( -1.575 4.318 -3.405) 5.720 3.363 ( -0.802 -0.591 -1.267) 1.612 3.470 ( 5.761 7.511 8.124) 12.475 3.619 ( -4.016 -1.911 1.227) 4.614 3.701 ( 0.203 -2.477 -2.045) 3.218 3.914 ( -6.992 -1.074 -0.271) 7.080 4.302 ( -0.528 8.564 -11.479) 14.332 4.651 ( 3.165 -19.274 0.969) 19.556 5.538 ( -18.693 0.130 2.977) 18.929 6.441 ( 14.219 13.083 0.557) 19.330 6.835 ( 23.197 19.025 -1.739) 30.051 7.167 ( 18.135 -21.527 0.676) 28.156 8.674 ( -11.841 0.228 -2.136) 12.034 15.173 ( 7.323 1.706 1.487) 7.664 15.872 ( 0.408 4.522 -3.481) 5.721 16.040 ( -1.013 -1.386 5.813) 6.061 16.551 ( 1.179 -0.295 -0.779) 1.443 17.743 ( 0.400 3.393 1.208) 3.624 18.034 ( 1.941 8.468 0.101) 8.689 18.269 ( -5.014 -6.129 -0.184) 7.921 18.666 ( -0.465 -7.277 -2.296) 7.645 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 5.440 0.730 -0.381) 5.502 1.857 ( 4.784 4.757 -0.776) 6.792 1.979 ( 6.214 -2.960 4.501) 8.224 2.049 ( 5.860 -5.420 2.793) 8.457 2.280 ( 4.362 -0.772 1.932) 4.833 2.415 ( -0.125 -3.374 1.006) 3.523 2.555 ( 8.356 1.093 -1.175) 8.509 2.682 ( 7.473 -2.189 1.863) 8.007 2.758 ( -1.532 -2.731 -0.016) 3.131 3.044 ( -3.768 -11.398 4.441) 12.800 3.405 ( 0.109 3.820 1.636) 4.157 3.507 ( -4.303 -1.126 1.987) 4.872 3.607 ( -0.341 1.643 -6.636) 6.845 3.731 ( -3.464 -0.889 -2.025) 4.110 3.902 ( 4.480 6.307 -2.403) 8.101 4.406 ( 0.805 -6.142 6.513) 8.988 4.528 ( -0.986 10.972 -12.837) 16.916 5.152 ( -18.552 1.301 4.897) 19.231 6.835 ( 17.720 -4.974 -1.344) 18.454 7.076 ( 14.897 -19.297 1.979) 24.459 7.652 ( 20.487 16.178 -1.791) 26.166 8.318 ( -14.191 -10.024 0.597) 17.385 15.386 ( 10.946 1.528 1.412) 11.142 15.665 ( -1.666 -12.600 2.360) 12.927 16.277 ( 0.691 13.662 -1.413) 13.752 16.496 ( -6.840 -0.220 -1.296) 6.965 17.848 ( 5.289 2.106 0.176) 5.696 18.037 ( -2.981 -7.826 -0.186) 8.377 18.261 ( 3.230 7.463 -0.295) 8.138 18.495 ( -5.001 -4.335 0.139) 6.620 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -9.852 9.852 13.701) 19.541 0.760 ( -16.204 16.204 5.248) 23.509 1.316 ( -17.382 17.382 22.700) 33.459 1.496 ( -7.761 7.761 1.064) 11.027 1.586 ( -8.550 8.550 -0.070) 12.092 1.758 ( 0.506 -0.506 -3.435) 3.509 2.565 ( -0.268 0.268 -5.559) 5.572 2.589 ( -0.412 0.412 -3.038) 3.094 2.964 ( 0.271 -0.271 4.515) 4.531 3.091 ( -3.639 3.639 -5.913) 7.839 3.231 ( 1.929 -1.929 -1.934) 3.344 3.548 ( 3.453 -3.453 -0.692) 4.932 3.900 ( -2.646 2.646 -5.940) 7.020 3.922 ( -0.590 0.590 0.344) 0.902 3.944 ( 1.875 -1.875 -5.829) 6.404 4.006 ( 0.817 -0.817 -4.913) 5.047 4.835 ( -16.895 16.895 0.427) 23.897 4.927 ( -16.895 16.895 -0.008) 23.894 5.880 ( 3.262 -3.262 3.067) 5.540 6.048 ( 15.506 -15.506 11.105) 24.580 7.728 ( -0.184 0.184 -0.039) 0.264 8.338 ( -8.076 8.076 -18.380) 21.639 14.953 ( -1.673 1.673 1.758) 2.947 15.259 ( -3.588 3.588 -1.440) 5.275 16.470 ( 1.019 -1.019 3.710) 3.980 16.480 ( -1.746 1.746 -0.570) 2.535 17.690 ( 9.719 -9.719 19.238) 23.644 17.809 ( -0.320 0.320 -0.685) 0.821 18.483 ( 1.400 -1.400 0.271) 1.998 19.035 ( 0.059 -0.059 -8.821) 8.822 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -0.000 6.429 2.255) 6.813 1.324 ( 0.000 -1.436 -0.006) 1.436 1.546 ( -0.000 2.333 5.414) 5.895 1.678 ( -0.000 3.066 2.436) 3.916 2.002 ( 0.000 -3.882 -1.932) 4.336 2.374 ( -0.000 3.912 4.329) 5.835 2.431 ( 0.000 -2.090 -3.168) 3.796 2.586 ( 0.000 0.511 -8.613) 8.628 2.926 ( -0.000 -0.550 1.161) 1.285 3.271 ( -0.000 3.497 3.194) 4.736 3.360 ( -0.000 7.718 1.424) 7.848 3.553 ( 0.000 -0.340 -1.427) 1.467 3.653 ( -0.000 -3.960 9.310) 10.117 3.767 ( -0.000 -0.651 0.735) 0.982 4.075 ( -0.000 14.279 -10.641) 17.808 4.132 ( -0.000 0.956 0.425) 1.046 4.518 ( 0.000 -24.642 -3.246) 24.855 6.004 ( -0.000 0.478 3.704) 3.735 6.184 ( -0.000 26.099 0.346) 26.101 6.240 ( -0.000 8.470 -2.131) 8.734 6.688 ( 0.000 -23.816 -0.615) 23.824 8.880 ( -0.000 3.335 -2.648) 4.259 15.043 ( -0.000 0.471 0.720) 0.861 15.792 ( -0.000 10.919 -3.024) 11.330 16.202 ( 0.000 -9.850 5.142) 11.111 16.446 ( 0.000 -0.002 -0.219) 0.219 17.809 ( -0.000 1.127 1.314) 1.731 18.042 ( -0.000 11.474 3.150) 11.899 18.385 ( 0.000 -13.348 -5.539) 14.452 18.560 ( -0.000 0.319 0.080) 0.329 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 16.857 -2.936 -1.342) 17.163 1.479 ( 12.819 2.163 -0.515) 13.011 1.573 ( 1.589 0.457 1.453) 2.201 1.718 ( 1.308 -0.562 0.392) 1.477 2.104 ( 11.283 0.394 1.495) 11.388 2.401 ( -0.134 1.034 7.542) 7.614 2.420 ( 0.625 -1.298 0.617) 1.567 2.494 ( 0.932 -9.019 -6.588) 11.207 2.915 ( -1.063 0.077 2.292) 2.528 3.242 ( -3.091 -4.539 1.204) 5.622 3.435 ( -0.744 0.836 -5.848) 5.954 3.585 ( 0.424 0.328 3.020) 3.068 3.619 ( -0.091 1.552 4.121) 4.404 3.738 ( -2.271 1.817 0.653) 2.981 4.007 ( -5.339 -6.648 -2.195) 8.805 4.169 ( 1.656 -9.331 -7.456) 12.059 4.493 ( 2.517 21.689 2.245) 21.950 5.894 ( -10.974 -0.308 2.514) 11.263 6.268 ( 7.312 -13.520 -1.916) 15.490 6.380 ( 14.558 -20.272 1.116) 24.982 6.831 ( 14.866 22.400 0.185) 26.885 8.774 ( -6.659 -7.295 1.173) 9.946 15.089 ( 4.329 -0.071 0.440) 4.351 15.743 ( -0.417 -12.458 1.765) 12.590 16.263 ( -0.849 13.715 -2.120) 13.904 16.482 ( 3.454 -0.207 -0.122) 3.463 17.813 ( -1.773 1.203 -0.884) 2.318 18.101 ( -1.333 -12.557 -3.123) 13.008 18.259 ( -1.251 10.500 3.799) 11.236 18.573 ( 0.749 -0.099 0.496) 0.904 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 1.616 -1.113 2.131) 2.897 1.638 ( 14.698 -6.571 -5.659) 17.066 1.732 ( 7.537 -5.147 -2.977) 9.600 1.838 ( 15.625 0.473 1.254) 15.683 2.202 ( 1.014 -14.898 0.844) 14.956 2.329 ( 5.849 0.751 3.864) 7.050 2.430 ( 0.387 0.460 1.434) 1.555 2.487 ( 5.647 -2.988 2.410) 6.828 2.853 ( -3.443 -1.677 4.626) 6.006 3.101 ( -0.001 -3.161 10.754) 11.209 3.409 ( -1.980 1.003 -13.715) 13.893 3.524 ( -1.572 -4.630 1.439) 5.097 3.639 ( -0.588 3.237 4.084) 5.244 3.748 ( -1.863 0.379 -0.527) 1.973 3.908 ( 0.546 1.419 -3.490) 3.806 4.050 ( -0.344 -4.410 -9.285) 10.285 4.976 ( -1.373 23.128 5.270) 23.761 5.597 ( -16.782 0.176 1.489) 16.848 6.160 ( 18.094 -20.614 -2.071) 27.507 6.314 ( 21.673 -24.108 2.467) 32.511 7.569 ( 17.788 16.766 -0.631) 24.452 8.363 ( -10.505 -15.041 4.411) 18.869 15.207 ( 7.898 -0.843 -0.839) 7.987 15.485 ( 0.581 -11.748 3.280) 12.211 16.487 ( -1.808 9.544 -3.449) 10.308 16.541 ( 0.914 0.601 -1.067) 1.528 17.802 ( -0.632 0.755 -2.432) 2.624 17.886 ( 0.150 -7.178 -0.812) 7.226 18.366 ( -2.330 4.245 -0.263) 4.850 18.598 ( -1.242 2.745 5.115) 5.937 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -8.505 16.849 4.816) 19.478 1.463 ( -7.085 3.976 11.454) 14.043 1.510 ( 0.457 13.630 0.707) 13.656 1.652 ( -0.797 1.201 -3.275) 3.579 2.193 ( -14.655 -0.157 1.147) 14.700 2.221 ( 5.659 9.349 -3.852) 11.587 2.415 ( -7.965 2.912 -1.441) 8.602 2.554 ( 0.597 -1.660 -3.084) 3.553 2.947 ( 1.804 0.210 0.100) 1.819 3.208 ( -6.411 1.388 -2.858) 7.155 3.218 ( -0.275 -1.078 7.740) 7.819 3.511 ( -3.752 -3.113 3.072) 5.762 3.733 ( 1.446 3.161 1.714) 3.875 3.764 ( 2.539 -1.921 1.324) 3.448 3.916 ( -1.582 -1.912 -14.026) 14.244 4.051 ( -2.034 -4.493 1.256) 5.090 5.034 ( 23.817 2.430 -1.854) 24.012 5.788 ( -22.957 9.071 0.101) 24.684 5.883 ( -6.503 -4.275 4.769) 9.128 6.051 ( -17.714 7.825 -3.636) 19.704 7.254 ( 19.287 13.172 -0.588) 23.363 8.647 ( -12.840 -6.952 -6.497) 15.982 15.066 ( -1.238 3.826 1.475) 4.284 15.536 ( -12.807 0.680 -3.051) 13.183 16.416 ( 10.004 -1.736 6.804) 12.222 16.488 ( 0.573 3.442 -0.598) 3.540 17.759 ( -1.769 -1.876 5.257) 5.855 17.869 ( -5.522 0.377 -0.094) 5.535 18.454 ( 2.552 -5.751 -0.670) 6.328 18.692 ( 6.899 3.265 -5.998) 9.708 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -9.194 9.194 12.346) 17.930 1.449 ( -13.333 13.333 4.033) 19.283 1.647 ( -0.788 0.788 -5.173) 5.291 1.818 ( -8.159 8.159 -0.677) 11.559 1.891 ( -9.544 9.544 1.511) 13.581 2.327 ( -10.588 10.588 7.669) 16.823 2.440 ( 0.194 -0.194 -4.003) 4.013 2.504 ( 0.587 -0.587 -4.849) 4.919 2.992 ( 2.109 -2.109 -6.630) 7.270 3.119 ( -0.862 0.862 9.092) 9.173 3.305 ( -7.574 7.574 2.293) 10.954 3.353 ( 3.724 -3.724 -4.283) 6.788 3.756 ( 4.105 -4.105 0.471) 5.824 3.816 ( -0.516 0.516 -8.948) 8.977 3.914 ( 2.183 -2.183 1.323) 3.359 3.930 ( 0.614 -0.614 0.342) 0.933 5.472 ( 7.640 -7.640 -6.028) 12.372 5.522 ( -2.546 2.546 6.069) 7.057 5.741 ( -14.398 14.398 2.776) 20.550 5.930 ( -15.682 15.682 -3.372) 22.433 7.745 ( -0.173 0.173 1.217) 1.242 8.286 ( -3.809 3.809 -10.107) 11.453 15.110 ( -3.894 3.894 3.009) 6.275 15.394 ( -5.813 5.813 -4.040) 9.160 16.494 ( 3.537 -3.537 6.655) 8.326 16.542 ( -1.299 1.299 -0.520) 1.909 17.719 ( 1.764 -1.764 6.922) 7.358 17.822 ( -1.550 1.550 -1.007) 2.412 18.410 ( 2.644 -2.644 0.597) 3.787 18.803 ( 2.767 -2.767 -7.835) 8.758 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.000 -9.252 -5.210) 10.618 1.349 ( 0.000 0.904 -1.197) 1.500 1.437 ( 0.000 -8.778 -13.423) 16.038 1.644 ( -0.000 -0.293 3.758) 3.769 2.110 ( -0.000 6.661 4.345) 7.953 2.195 ( 0.000 -14.723 -1.192) 14.771 2.385 ( 0.000 -9.739 1.172) 9.809 2.574 ( -0.000 2.548 3.367) 4.222 2.943 ( 0.000 1.184 -1.071) 1.596 3.178 ( 0.000 -6.210 3.180) 6.977 3.245 ( 0.000 -2.880 -8.774) 9.235 3.571 ( -0.000 1.518 0.792) 1.712 3.662 ( 0.000 -2.513 -6.423) 6.897 3.794 ( -0.000 2.239 -0.712) 2.350 3.935 ( -0.000 -1.329 15.651) 15.708 4.102 ( 0.000 -2.073 -0.871) 2.248 5.004 ( -0.000 22.775 1.614) 22.832 5.665 ( 0.000 -26.539 0.092) 26.540 5.887 ( 0.000 -17.649 -3.361) 17.966 6.047 ( -0.000 -2.306 2.007) 3.057 7.114 ( -0.000 19.446 0.670) 19.457 8.718 ( 0.000 -12.813 6.851) 14.529 15.028 ( 0.000 -1.023 -1.149) 1.539 15.530 ( 0.000 -13.085 2.557) 13.333 16.439 ( -0.000 11.007 -6.329) 12.697 16.443 ( -0.000 -0.358 0.618) 0.714 17.780 ( 0.000 -1.966 -5.764) 6.090 17.867 ( 0.000 -4.910 -0.069) 4.910 18.550 ( 0.000 -0.677 -0.224) 0.713 18.621 ( -0.000 10.367 7.184) 12.613 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 17.687 -8.131 -7.383) 20.819 1.251 ( 5.015 -14.714 -10.916) 18.995 1.519 ( 14.018 0.293 -0.767) 14.042 1.650 ( 0.328 0.108 5.142) 5.154 1.855 ( 0.169 -17.744 -1.050) 17.776 2.164 ( 5.343 -14.987 -13.555) 20.901 2.342 ( 7.665 6.110 5.923) 11.452 2.561 ( -3.481 -1.881 5.303) 6.616 2.997 ( 1.761 2.940 1.207) 3.633 3.124 ( -0.911 -2.690 1.724) 3.323 3.176 ( 3.468 -3.833 -3.526) 6.257 3.473 ( -7.061 0.839 0.637) 7.139 3.764 ( 5.288 1.596 3.444) 6.510 3.829 ( -2.869 4.317 0.203) 5.188 3.909 ( -0.344 -0.059 4.702) 4.715 4.008 ( -4.235 -2.522 -0.901) 5.011 5.256 ( 13.182 -13.890 -1.467) 19.206 5.312 ( 14.290 -22.917 0.749) 27.017 5.727 ( -0.787 8.643 1.099) 8.749 5.950 ( -10.655 1.506 0.144) 10.762 7.577 ( 11.754 13.249 0.583) 17.721 8.337 ( -5.279 -17.686 10.110) 21.045 15.037 ( 3.032 -1.765 -2.379) 4.239 15.327 ( 1.565 -8.087 2.656) 8.655 16.477 ( 3.642 0.021 0.109) 3.644 16.546 ( -1.421 1.054 -3.731) 4.130 17.775 ( -1.598 4.100 -6.147) 7.560 17.823 ( -2.500 0.889 -2.570) 3.694 18.476 ( -4.124 0.444 -0.307) 4.159 18.812 ( 1.663 4.432 8.485) 9.716 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 6.147 16.730 -2.248) 17.965 1.480 ( -1.603 14.160 0.159) 14.251 1.555 ( 1.907 1.128 -4.876) 5.355 1.691 ( 2.669 1.773 -1.473) 3.527 2.130 ( -3.130 10.845 1.254) 11.357 2.380 ( 4.147 0.544 -5.118) 6.610 2.425 ( -2.078 -0.405 2.904) 3.594 2.595 ( 0.312 1.188 8.973) 9.057 2.923 ( -0.842 -0.395 -2.290) 2.472 3.235 ( 2.181 -3.200 -1.133) 4.035 3.355 ( 7.247 -0.468 -1.148) 7.353 3.573 ( 2.514 1.737 -2.892) 4.207 3.670 ( -6.279 1.309 -4.716) 7.961 3.724 ( -0.373 -3.912 -0.526) 3.965 4.019 ( 5.475 -5.455 4.970) 9.189 4.120 ( 8.671 -0.705 3.930) 9.547 4.558 ( -22.802 3.337 3.100) 23.252 5.894 ( 0.322 -11.027 -2.465) 11.303 6.240 ( 15.570 7.143 -0.760) 17.147 6.409 ( 18.268 15.389 1.730) 23.948 6.835 ( -23.128 14.116 0.233) 27.097 8.811 ( 3.490 -6.814 2.521) 8.060 15.084 ( 0.577 4.163 -0.875) 4.293 15.792 ( 10.638 0.113 3.190) 11.107 16.189 ( -9.511 -1.181 -5.355) 10.979 16.485 ( -0.067 3.287 0.366) 3.308 17.790 ( 1.223 -1.646 -1.330) 2.444 18.041 ( 10.943 -0.018 -2.525) 11.230 18.334 ( -10.025 -3.985 3.302) 11.282 18.594 ( -2.502 2.187 1.634) 3.703 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -0.789 2.324 -1.284) 2.770 1.756 ( -4.928 16.327 3.055) 17.326 1.765 ( 1.919 4.524 -0.799) 4.979 1.803 ( 1.988 18.148 -0.901) 18.279 2.300 ( -0.708 5.895 -3.080) 6.689 2.390 ( 0.964 0.291 -0.026) 1.008 2.468 ( -3.358 4.091 -6.047) 8.036 2.538 ( -5.939 3.871 5.273) 8.835 2.881 ( -1.112 -2.146 -4.913) 5.475 3.180 ( -1.972 -3.169 -0.648) 3.788 3.422 ( -1.076 -0.376 6.548) 6.647 3.536 ( 0.717 -4.179 -5.078) 6.615 3.619 ( -1.694 -0.981 -1.831) 2.681 3.717 ( 3.152 -0.017 0.088) 3.153 3.907 ( -0.453 -4.034 0.646) 4.110 4.198 ( -9.532 1.419 11.500) 15.004 4.540 ( 18.045 1.957 -4.425) 18.683 5.597 ( -0.010 -18.470 -1.830) 18.561 6.485 ( -9.226 14.404 1.543) 17.175 6.747 ( -21.113 21.056 -2.053) 29.889 7.201 ( 19.812 21.333 0.868) 29.127 8.590 ( -7.165 -11.664 -1.153) 13.737 15.214 ( 0.043 8.361 -0.421) 8.371 15.735 ( -12.354 -0.367 -2.617) 12.633 16.244 ( 13.144 -0.932 2.558) 13.423 16.534 ( 0.184 0.541 0.659) 0.872 17.789 ( 0.717 0.300 0.585) 0.973 18.069 ( -10.068 -1.741 1.519) 10.330 18.241 ( 8.184 -0.374 -1.300) 8.295 18.570 ( -0.228 -1.412 -1.213) 1.875 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -2.176 2.176 -1.548) 3.445 1.786 ( -4.277 4.277 6.746) 9.061 1.922 ( -7.426 7.426 -0.551) 10.517 2.098 ( -6.921 6.921 -3.316) 10.335 2.282 ( -9.249 9.249 0.188) 13.082 2.343 ( 1.118 -1.118 -5.463) 5.688 2.486 ( -2.148 2.148 3.103) 4.343 2.593 ( -4.366 4.366 -1.817) 6.436 2.823 ( -0.985 0.985 -5.973) 6.133 3.096 ( -0.216 0.216 -11.028) 11.032 3.384 ( 0.173 -0.173 14.039) 14.041 3.500 ( 1.062 -1.062 -2.366) 2.802 3.610 ( 2.390 -2.390 -6.682) 7.488 3.720 ( 1.000 -1.000 1.156) 1.826 3.903 ( 0.817 -0.817 0.840) 1.429 4.095 ( -5.126 5.126 15.595) 17.197 4.855 ( 12.498 -12.498 -7.205) 19.087 5.312 ( 9.612 -9.612 -0.531) 13.604 6.522 ( -18.121 18.121 2.555) 25.754 6.758 ( -21.595 21.595 -3.331) 30.721 7.800 ( -0.084 0.084 4.262) 4.264 8.220 ( -0.623 0.623 -5.898) 5.963 15.359 ( -5.800 5.800 2.076) 8.461 15.537 ( -6.164 6.164 -5.556) 10.337 16.427 ( 6.157 -6.157 5.852) 10.491 16.500 ( 3.162 -3.162 -0.670) 4.522 17.833 ( -2.300 2.300 2.785) 4.282 17.909 ( -3.625 3.625 -1.101) 5.244 18.324 ( 2.434 -2.434 1.879) 3.922 18.550 ( 3.139 -3.139 -4.966) 6.661 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 -11.188 -9.668) 14.787 0.619 ( 0.000 -17.055 -13.972) 22.047 1.158 ( 0.000 -24.571 -29.869) 38.677 1.329 ( 0.000 -0.146 -1.146) 1.155 1.561 ( 0.000 -16.441 2.047) 16.568 1.763 ( -0.000 0.495 3.425) 3.460 2.490 ( -0.000 5.337 5.128) 7.402 2.640 ( 0.000 -5.778 4.352) 7.234 2.953 ( 0.000 0.707 -1.878) 2.007 3.051 ( 0.000 -6.339 4.376) 7.703 3.266 ( -0.000 5.152 0.561) 5.183 3.640 ( 0.000 0.781 -0.820) 1.132 3.741 ( -0.000 2.567 5.355) 5.938 3.909 ( -0.000 1.030 -0.856) 1.339 3.987 ( -0.000 -13.255 12.697) 18.356 4.065 ( -0.000 5.939 0.228) 5.943 4.670 ( 0.000 -18.368 -0.203) 18.369 4.732 ( 0.000 -19.671 0.530) 19.678 5.910 ( -0.000 5.232 -3.474) 6.281 6.264 ( -0.000 26.408 -13.816) 29.804 7.654 ( -0.000 7.020 0.306) 7.026 8.275 ( 0.000 -25.343 21.281) 33.093 14.936 ( 0.000 -1.451 -1.598) 2.159 15.226 ( 0.000 -3.867 0.999) 3.994 16.445 ( -0.000 -0.208 0.726) 0.755 16.487 ( 0.000 -2.042 -1.418) 2.486 17.801 ( -0.000 3.541 -2.197) 4.168 17.851 ( 0.000 21.584 -21.412) 30.403 18.516 ( 0.000 -0.524 -0.270) 0.589 19.003 ( -0.000 -2.271 10.428) 10.672 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 11.183 9.528 -11.274) 18.519 1.022 ( 10.587 17.711 -9.176) 22.582 1.507 ( -0.064 15.298 -0.419) 15.304 1.741 ( -0.726 -0.057 3.488) 3.563 1.810 ( 25.781 4.118 -4.681) 26.524 1.923 ( 21.136 3.971 -6.544) 22.479 2.445 ( -7.513 7.391 4.127) 11.319 2.643 ( -0.092 -3.799 2.923) 4.794 2.936 ( -2.365 -0.467 -5.751) 6.235 3.129 ( -0.336 -0.785 2.200) 2.360 3.242 ( 2.679 2.142 4.633) 5.764 3.503 ( -1.581 -4.968 1.568) 5.444 3.824 ( -5.481 -1.746 -0.481) 5.772 3.828 ( -5.551 8.913 3.501) 11.069 3.980 ( 2.743 -4.489 -0.518) 5.286 4.111 ( 6.016 -5.470 11.346) 13.959 5.214 ( 13.191 11.407 -2.308) 17.591 5.322 ( 22.431 14.278 -0.024) 26.590 5.687 ( -8.709 0.236 -4.570) 9.838 5.925 ( 1.768 -8.586 -1.975) 8.986 7.586 ( -12.974 11.020 0.300) 17.025 8.562 ( 12.666 -6.428 11.101) 18.027 14.994 ( 2.324 2.378 -1.631) 3.704 15.377 ( 8.593 2.573 1.992) 9.189 16.414 ( -4.837 -2.742 -6.607) 8.635 16.503 ( 0.149 3.068 0.021) 3.072 17.593 ( 0.198 -1.288 -8.702) 8.799 17.826 ( 1.492 0.266 0.703) 1.671 18.471 ( -0.223 -4.273 -0.218) 4.284 18.967 ( -6.455 1.176 6.318) 9.109 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 10.563 7.250 -12.061) 17.595 1.595 ( 6.871 18.362 -0.843) 19.623 1.742 ( 0.917 2.627 2.358) 3.648 1.843 ( -0.230 17.330 -0.339) 17.335 2.168 ( 12.594 1.131 -1.268) 12.708 2.448 ( -4.699 4.215 4.109) 7.532 2.521 ( 4.635 2.072 2.424) 5.626 2.564 ( 10.864 3.044 -0.483) 11.293 2.827 ( -4.644 -2.449 -11.207) 12.376 3.109 ( 2.809 -0.540 3.771) 4.733 3.364 ( 1.237 3.885 0.537) 4.113 3.412 ( 0.120 -1.542 -1.613) 2.235 3.672 ( -3.642 -4.023 -0.387) 5.440 3.799 ( -6.688 0.624 2.003) 7.010 3.921 ( 0.340 -5.656 -0.517) 5.690 4.158 ( 6.684 -0.683 12.611) 14.289 5.076 ( -22.550 2.329 -2.416) 22.798 5.525 ( 1.243 -18.505 -2.433) 18.706 6.087 ( 20.908 17.485 -1.109) 27.278 6.417 ( 23.649 22.356 1.766) 32.591 7.546 ( -15.986 13.334 -0.431) 20.822 8.591 ( 7.040 -10.114 5.129) 13.348 15.126 ( 3.053 5.780 -1.906) 6.809 15.644 ( 11.683 3.826 3.180) 12.698 16.207 ( -8.769 -3.601 -7.265) 11.944 16.560 ( -0.435 1.716 0.728) 1.914 17.660 ( 4.683 1.085 -2.835) 5.581 17.903 ( 4.673 2.051 0.808) 5.167 18.350 ( -2.788 -4.799 -0.295) 5.558 18.822 ( -7.747 -1.490 4.161) 8.919 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 7.874 7.818 -6.943) 13.089 1.778 ( 2.706 2.977 3.554) 5.368 2.027 ( -0.733 10.484 -1.306) 10.590 2.103 ( 0.457 7.569 -1.151) 7.669 2.320 ( -3.385 -1.049 -3.134) 4.730 2.462 ( -2.102 0.113 1.014) 2.337 2.484 ( 5.879 7.614 0.722) 9.647 2.735 ( -2.919 2.551 -9.202) 9.985 2.779 ( 1.442 -0.740 3.391) 3.758 3.176 ( -0.800 -2.788 4.712) 5.534 3.357 ( 0.510 0.227 0.531) 0.771 3.539 ( -1.748 -3.642 -0.534) 4.075 3.580 ( 2.474 2.939 -4.588) 5.984 3.719 ( 3.574 3.936 0.024) 5.316 3.794 ( -0.533 -4.701 -0.018) 4.731 4.294 ( 6.620 -0.685 13.479) 15.033 4.708 ( -17.940 2.695 -2.166) 18.270 5.136 ( 0.787 -21.023 -2.902) 21.237 6.756 ( 11.753 16.981 -0.670) 20.662 7.276 ( 14.191 19.423 3.724) 24.342 7.481 ( -12.304 12.863 -3.119) 18.072 8.428 ( -1.718 -12.293 2.052) 12.581 15.339 ( 3.519 9.126 -2.117) 10.008 15.868 ( -3.982 -1.420 1.197) 4.394 16.040 ( 6.030 1.657 -3.063) 6.964 16.515 ( -1.723 -4.700 1.390) 5.195 17.794 ( 3.470 4.589 -1.235) 5.884 18.083 ( 6.467 2.707 1.519) 7.173 18.189 ( -3.945 -2.836 -1.440) 5.068 18.613 ( -7.134 -4.769 2.206) 8.860 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( -3.845 3.845 2.945) 6.184 1.890 ( 2.779 -2.779 2.758) 4.801 2.061 ( -2.564 2.564 -10.133) 10.762 2.083 ( -2.176 2.176 -4.343) 5.323 2.351 ( -1.303 1.303 -0.117) 1.846 2.390 ( 0.796 -0.796 -2.579) 2.815 2.686 ( -3.722 3.722 2.147) 5.684 2.752 ( -0.703 0.703 0.318) 1.043 2.864 ( -5.507 5.507 -0.095) 7.788 2.985 ( -0.669 0.669 -4.281) 4.384 3.416 ( 0.587 -0.587 -0.861) 1.196 3.432 ( 1.369 -1.369 -2.015) 2.794 3.613 ( -0.454 0.454 4.935) 4.976 3.665 ( 1.885 -1.885 0.846) 2.797 4.008 ( -4.071 4.071 6.410) 8.616 4.304 ( 9.294 -9.294 -2.494) 13.378 4.571 ( -5.763 5.763 6.212) 10.247 4.877 ( 8.762 -8.762 -4.561) 13.204 7.152 ( -9.991 9.991 2.271) 14.310 7.257 ( -6.269 6.269 -2.909) 9.330 7.945 ( -2.404 2.404 4.164) 5.376 8.081 ( 2.969 -2.969 -2.598) 4.938 15.592 ( -4.377 4.377 -0.961) 6.264 15.631 ( -2.890 2.890 -3.796) 5.579 16.300 ( 3.505 -3.505 2.748) 5.668 16.324 ( 4.074 -4.074 0.608) 5.793 17.961 ( -1.914 1.914 0.404) 2.736 17.986 ( -1.000 1.000 -1.228) 1.873 18.333 ( -0.450 0.451 2.148) 2.241 18.388 ( 1.923 -1.923 -0.917) 2.870 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( -0.000 15.868 0.000) 15.868 0.311 ( -0.000 15.662 0.000) 15.662 0.856 ( -0.000 42.701 0.000) 42.701 1.318 ( -0.000 0.219 0.000) 0.219 1.609 ( -0.000 11.465 0.000) 11.465 1.797 ( 0.000 -0.493 -0.000) 0.493 2.545 ( 0.000 -5.856 -0.000) 5.856 2.670 ( -0.000 4.339 0.000) 4.339 2.931 ( 0.000 -0.691 -0.000) 0.691 3.200 ( 0.000 -1.187 -0.000) 1.187 3.210 ( -0.000 3.117 0.000) 3.117 3.632 ( -0.000 0.209 0.000) 0.209 3.823 ( 0.000 -6.043 -0.000) 6.043 3.900 ( 0.000 -1.209 -0.000) 1.209 4.067 ( 0.000 -6.391 -0.000) 6.391 4.290 ( -0.000 3.160 0.000) 3.160 4.657 ( -0.000 17.299 0.000) 17.299 4.737 ( -0.000 19.651 0.000) 19.651 5.825 ( 0.000 -10.081 -0.000) 10.081 5.943 ( -0.000 1.161 0.000) 1.161 7.657 ( 0.000 -6.990 -0.000) 6.990 8.652 ( -0.000 5.623 0.000) 5.623 14.921 ( -0.000 1.580 0.000) 1.580 15.239 ( -0.000 4.257 0.000) 4.257 16.436 ( 0.000 -1.737 -0.000) 1.737 16.452 ( -0.000 0.160 0.000) 0.160 17.408 ( -0.000 2.551 0.000) 2.551 17.814 ( -0.000 0.409 0.000) 0.409 18.513 ( -0.000 0.542 0.000) 0.542 19.143 ( 0.000 -4.573 -0.000) 4.573 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 6.384 14.140 0.000) 15.515 0.942 ( 25.255 10.169 -0.000) 27.225 1.502 ( 15.570 0.089 -0.000) 15.570 1.738 ( 8.245 34.957 0.000) 35.917 1.780 ( -0.378 -0.728 -0.000) 0.821 1.880 ( 0.464 16.316 0.000) 16.322 2.490 ( 7.637 -7.838 -0.000) 10.944 2.678 ( -2.409 -0.231 0.000) 2.420 2.861 ( -4.529 -2.847 0.000) 5.350 3.159 ( 0.022 -2.498 -0.000) 2.498 3.295 ( 1.184 3.166 0.000) 3.380 3.521 ( -4.499 -1.466 0.000) 4.731 3.816 ( -1.074 -6.160 -0.000) 6.253 3.879 ( 11.275 -8.022 -0.000) 13.837 3.971 ( -5.120 2.554 0.000) 5.721 4.256 ( -8.866 6.251 0.000) 10.849 5.186 ( 10.049 11.379 0.000) 15.181 5.316 ( 13.697 22.784 0.000) 26.585 5.618 ( 2.975 -6.399 -0.000) 7.057 5.901 ( -6.628 5.239 0.000) 8.448 7.589 ( 10.717 -12.861 -0.000) 16.741 8.693 ( -8.137 8.113 0.000) 11.490 14.978 ( 2.064 2.474 0.000) 3.222 15.398 ( 2.881 8.788 0.000) 9.249 16.324 ( -3.224 -5.067 -0.000) 6.005 16.506 ( 3.483 0.307 -0.000) 3.497 17.497 ( 0.860 5.235 0.000) 5.305 17.834 ( 0.477 1.485 0.000) 1.559 18.468 ( -4.309 -0.161 0.000) 4.312 19.035 ( 0.776 -7.759 -0.000) 7.798 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 8.114 12.199 0.000) 14.651 1.585 ( 21.338 7.939 -0.000) 22.767 1.769 ( 0.461 0.133 -0.000) 0.479 1.839 ( 17.363 -0.330 -0.000) 17.366 2.153 ( 1.650 11.475 0.000) 11.593 2.504 ( 5.930 -5.155 -0.000) 7.857 2.540 ( 8.357 23.304 0.000) 24.757 2.613 ( -0.243 -2.524 -0.000) 2.536 2.643 ( -8.429 -5.351 0.000) 9.984 3.155 ( 2.440 3.174 0.000) 4.004 3.341 ( 0.301 -1.037 -0.000) 1.080 3.423 ( -2.352 -1.924 0.000) 3.039 3.665 ( -3.342 -4.221 -0.000) 5.384 3.831 ( 0.467 -7.757 -0.000) 7.771 3.912 ( -5.130 0.812 0.000) 5.194 4.305 ( -0.249 7.970 0.000) 7.974 5.033 ( 1.769 -21.887 -0.000) 21.958 5.499 ( -17.561 0.773 0.000) 17.578 6.076 ( 17.338 21.046 0.000) 27.268 6.435 ( 22.536 23.698 0.000) 32.703 7.541 ( 12.643 -15.893 -0.000) 20.308 8.647 ( -10.504 5.093 0.000) 11.674 15.106 ( 5.445 3.220 -0.000) 6.326 15.678 ( 4.268 12.165 0.000) 12.892 16.126 ( -3.481 -8.270 -0.000) 8.973 16.568 ( 1.917 -0.343 -0.000) 1.947 17.630 ( 1.589 5.583 0.000) 5.805 17.912 ( 2.236 4.396 0.000) 4.932 18.347 ( -5.047 -2.690 0.000) 5.719 18.865 ( -1.743 -8.548 -0.000) 8.724 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 9.320 10.578 0.000) 14.098 1.828 ( 3.190 2.654 -0.000) 4.150 2.000 ( 9.698 -3.147 -0.000) 10.196 2.095 ( 8.588 1.246 -0.000) 8.678 2.284 ( -4.362 -4.394 -0.000) 6.191 2.473 ( -0.860 -3.252 -0.000) 3.363 2.502 ( 7.129 6.419 -0.000) 9.593 2.627 ( 5.546 -1.400 -0.000) 5.720 2.816 ( -1.913 2.502 0.000) 3.149 3.225 ( -3.272 -8.329 -0.000) 8.949 3.362 ( 0.279 -0.298 -0.000) 0.408 3.527 ( -3.845 -2.776 0.000) 4.742 3.532 ( 7.281 14.905 0.000) 16.588 3.724 ( 1.423 1.852 0.000) 2.335 3.795 ( -5.206 -1.941 0.000) 5.556 4.497 ( 3.537 7.513 0.000) 8.304 4.624 ( -1.956 -19.176 -0.000) 19.276 5.106 ( -20.103 -1.012 0.000) 20.128 6.749 ( 16.944 12.236 -0.000) 20.900 7.325 ( 22.938 18.866 -0.000) 29.700 7.439 ( 9.064 -16.944 -0.000) 19.216 8.451 ( -12.303 -3.060 0.000) 12.678 15.316 ( 8.775 3.761 -0.000) 9.547 15.870 ( -3.686 -10.437 -0.000) 11.069 16.017 ( 4.253 13.152 0.000) 13.822 16.530 ( -4.350 -1.726 0.000) 4.680 17.781 ( 4.575 3.998 -0.000) 6.075 18.102 ( 4.536 7.762 0.000) 8.990 18.172 ( -4.617 -5.358 -0.000) 7.073 18.636 ( -4.935 -8.008 -0.000) 9.406 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -3.899 -9.209 0.000) 10.001 1.848 ( 9.209 3.899 0.000) 10.001 1.992 ( -4.424 -3.855 0.000) 5.868 1.992 ( 3.855 4.424 0.000) 5.868 2.355 ( -3.203 -4.774 0.000) 5.749 2.355 ( 4.774 3.203 0.000) 5.749 2.731 ( 0.019 -3.678 0.000) 3.679 2.731 ( 3.678 -0.019 0.000) 3.679 2.904 ( -5.258 -12.980 0.000) 14.004 2.904 ( 12.980 5.258 0.000) 14.004 3.411 ( -3.079 -1.654 0.000) 3.495 3.411 ( 1.654 3.079 0.000) 3.495 3.667 ( -3.594 -1.003 0.000) 3.732 3.667 ( 1.003 3.594 0.000) 3.732 4.169 ( -10.497 -11.454 0.000) 15.536 4.169 ( 11.454 10.497 0.000) 15.536 4.744 ( -9.500 -0.375 0.000) 9.507 4.744 ( 0.375 9.500 0.000) 9.507 7.201 ( 0.116 -16.487 -0.000) 16.488 7.201 ( 16.487 -0.116 -0.000) 16.488 8.021 ( -14.341 -13.660 0.000) 19.806 8.021 ( 13.660 14.341 0.000) 19.806 15.585 ( -3.846 -10.658 -0.000) 11.330 15.585 ( 10.658 3.846 -0.000) 11.330 16.330 ( -10.573 -3.202 0.000) 11.047 16.330 ( 3.202 10.573 0.000) 11.047 17.969 ( -3.830 -6.461 -0.000) 7.511 17.969 ( 6.461 3.830 -0.000) 7.511 18.367 ( -7.478 -6.447 0.000) 9.874 18.367 ( 6.447 7.478 0.000) 9.874 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -0.000 11.804 3.139) 12.214 1.115 ( -0.000 11.633 16.472) 20.166 1.333 ( -0.000 -0.144 0.522) 0.541 1.723 ( 0.000 -0.959 -3.750) 3.871 2.159 ( -0.000 11.023 2.230) 11.246 2.185 ( 0.000 -8.322 -2.922) 8.820 2.395 ( -0.000 27.345 0.610) 27.351 2.619 ( 0.000 -4.255 -1.580) 4.539 2.909 ( -0.000 -1.231 1.890) 2.255 3.110 ( -0.000 -1.519 3.359) 3.686 3.269 ( 0.000 2.718 -4.360) 5.138 3.568 ( 0.000 -4.745 3.051) 5.641 3.610 ( 0.000 -0.507 -2.643) 2.691 3.768 ( 0.000 -2.520 1.823) 3.111 4.086 ( -0.000 2.321 0.660) 2.413 4.256 ( 0.000 3.454 -14.515) 14.920 4.996 ( 0.000 -21.126 2.115) 21.231 5.666 ( -0.000 26.120 -0.062) 26.120 5.791 ( -0.000 12.919 5.193) 13.923 6.081 ( -0.000 7.998 -1.204) 8.088 7.125 ( 0.000 -19.422 -0.422) 19.426 8.858 ( -0.000 8.004 -6.374) 10.232 15.004 ( -0.000 1.436 1.019) 1.761 15.582 ( -0.000 14.024 -2.264) 14.206 16.295 ( 0.000 -10.994 7.114) 13.094 16.453 ( 0.000 0.043 -0.391) 0.393 17.675 ( -0.000 6.021 4.193) 7.337 17.872 ( -0.000 3.870 -0.376) 3.889 18.546 ( -0.000 0.792 0.145) 0.805 18.746 ( 0.000 -11.973 -4.830) 12.910 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 12.785 9.238 3.078) 16.071 1.368 ( 7.310 7.089 8.949) 13.556 1.490 ( 14.763 -0.409 0.006) 14.768 1.719 ( 1.167 0.002 -2.938) 3.161 2.162 ( 10.506 -5.541 -1.739) 12.005 2.275 ( 0.885 0.066 5.046) 5.123 2.496 ( -1.322 -3.302 -3.332) 4.874 2.750 ( -1.001 -0.545 -4.390) 4.536 2.852 ( -3.032 2.926 1.899) 4.622 3.225 ( 1.244 9.944 -0.249) 10.024 3.359 ( 1.622 5.020 1.086) 5.386 3.425 ( -1.840 -2.236 6.520) 7.134 3.647 ( 2.318 -2.364 -1.291) 3.554 3.711 ( -2.228 -0.800 1.027) 2.580 4.050 ( -6.293 -0.169 0.021) 6.296 4.318 ( -0.774 6.341 -11.320) 12.998 4.589 ( 2.866 -20.173 0.420) 20.380 5.824 ( -9.592 0.555 3.639) 10.274 6.232 ( 6.449 17.366 0.180) 18.525 6.441 ( 15.387 16.331 -1.263) 22.473 6.839 ( 13.497 -23.623 -0.142) 27.207 8.864 ( -7.071 -0.155 -2.394) 7.467 15.062 ( 3.812 0.922 1.044) 4.059 15.865 ( 0.176 8.783 -3.936) 9.626 16.065 ( -1.267 -5.041 6.430) 8.268 16.493 ( 3.654 -0.311 -0.345) 3.684 17.762 ( -1.645 3.914 1.268) 4.431 18.007 ( 0.898 8.869 0.921) 8.961 18.381 ( -6.262 -8.144 -1.468) 10.377 18.632 ( 3.683 -6.016 -1.818) 7.285 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 3.924 3.094 2.690) 5.675 1.726 ( 11.626 2.956 1.447) 12.083 1.786 ( 15.739 -1.876 -0.710) 15.866 1.815 ( 9.286 -0.223 -0.554) 9.305 2.214 ( 2.421 -4.109 4.860) 6.809 2.360 ( 11.450 -0.363 1.224) 11.521 2.421 ( -0.354 -3.733 -0.497) 3.782 2.615 ( -0.151 -5.400 0.144) 5.404 2.820 ( -3.807 -1.495 -0.976) 4.204 3.112 ( -3.195 -12.307 5.088) 13.695 3.412 ( -0.747 4.234 2.892) 5.182 3.583 ( -2.711 -0.497 -0.510) 2.803 3.622 ( -1.299 3.136 -5.620) 6.566 3.742 ( 2.449 4.811 -2.415) 5.914 3.901 ( -4.531 1.124 1.095) 4.795 4.351 ( 3.729 -10.435 0.373) 11.088 4.542 ( -0.044 16.010 -7.080) 17.505 5.532 ( -18.406 -0.653 3.991) 18.845 6.515 ( 14.141 -6.604 -1.286) 15.660 6.713 ( 20.311 -23.176 1.290) 30.844 7.216 ( 22.555 19.250 -0.595) 29.658 8.578 ( -11.819 -9.989 0.184) 15.476 15.196 ( 8.174 0.764 1.066) 8.278 15.692 ( -1.256 -13.302 1.702) 13.469 16.276 ( -0.400 15.497 -0.961) 15.532 16.551 ( 1.162 0.322 -0.793) 1.443 17.794 ( 0.006 2.053 0.022) 2.053 18.097 ( -3.096 -10.074 -1.117) 10.598 18.216 ( 1.542 8.611 1.029) 8.808 18.561 ( -1.723 -3.376 -0.036) 3.790 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 2.755 -2.755 -2.680) 4.729 1.881 ( 3.511 -3.511 -2.949) 5.775 1.917 ( 5.772 -5.772 0.053) 8.163 1.942 ( 4.140 -4.140 11.008) 12.468 2.276 ( 2.119 -2.119 1.290) 3.263 2.282 ( 7.303 -7.303 0.330) 10.333 2.552 ( 3.267 -3.267 -3.409) 5.741 2.596 ( 5.827 -5.827 -1.997) 8.479 2.722 ( 1.276 -1.276 4.195) 4.567 2.865 ( 2.571 -2.571 10.625) 11.230 3.471 ( -1.827 1.827 0.547) 2.640 3.514 ( -2.528 2.528 2.538) 4.385 3.638 ( -1.310 1.310 -8.749) 8.944 3.738 ( -1.579 1.579 -0.540) 2.297 3.962 ( -0.551 0.551 -5.951) 6.002 4.279 ( 4.995 -4.995 0.281) 7.069 4.818 ( -12.222 12.222 -6.110) 18.333 5.232 ( -9.133 9.133 7.378) 14.874 6.577 ( 18.542 -18.542 -2.873) 26.379 6.695 ( 20.519 -20.519 3.048) 29.177 7.893 ( 1.240 -1.240 -5.067) 5.361 8.107 ( 1.669 -1.669 5.518) 6.002 15.385 ( 5.378 -5.378 -0.653) 7.633 15.445 ( 5.474 -5.474 3.500) 8.496 16.502 ( -3.778 3.778 -0.739) 5.394 16.506 ( -5.336 5.336 -2.072) 7.825 17.874 ( 1.865 -1.865 -1.287) 2.935 17.894 ( 2.877 -2.877 0.452) 4.094 18.364 ( -1.762 1.762 -2.100) 3.259 18.465 ( -1.984 1.984 3.471) 4.463 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 0.000 -2.662 -1.792) 3.209 1.332 ( -0.000 2.678 -0.821) 2.801 1.563 ( -0.000 0.074 1.243) 1.246 1.712 ( -0.000 -0.712 1.605) 1.756 1.970 ( -0.000 0.613 1.279) 1.418 2.394 ( -0.000 -0.876 8.338) 8.383 2.424 ( 0.000 1.244 -1.877) 2.252 2.487 ( 0.000 -9.525 -5.786) 11.144 2.924 ( -0.000 0.449 1.257) 1.335 3.280 ( 0.000 -6.672 1.815) 6.914 3.445 ( 0.000 2.625 -5.349) 5.959 3.558 ( 0.000 0.791 -1.823) 1.987 3.630 ( -0.000 2.969 9.267) 9.731 3.767 ( -0.000 0.701 0.672) 0.971 4.080 ( 0.000 -18.431 -8.216) 20.180 4.138 ( 0.000 -0.406 -0.106) 0.420 4.463 ( -0.000 23.420 0.782) 23.433 6.005 ( -0.000 -0.320 3.686) 3.700 6.191 ( 0.000 -26.478 -0.364) 26.480 6.237 ( 0.000 -8.876 -1.931) 9.084 6.675 ( -0.000 23.658 0.609) 23.666 8.840 ( 0.000 -7.322 1.225) 7.424 15.046 ( -0.000 -0.132 0.439) 0.458 15.748 ( 0.000 -12.389 1.401) 12.468 16.272 ( -0.000 13.864 -1.997) 14.007 16.442 ( 0.000 -0.439 0.205) 0.484 17.833 ( -0.000 1.430 -1.029) 1.762 18.115 ( 0.000 -13.568 -3.806) 14.092 18.275 ( -0.000 11.577 5.133) 12.664 18.561 ( 0.000 -0.161 -0.072) 0.176 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 16.559 -5.819 -4.346) 18.082 1.512 ( 9.131 0.876 -0.013) 9.173 1.581 ( 4.474 0.319 0.021) 4.485 1.652 ( 2.385 -6.751 -3.692) 8.056 2.140 ( 10.128 3.026 4.263) 11.398 2.198 ( 0.307 -16.155 1.260) 16.207 2.404 ( 2.549 -2.859 1.034) 3.967 2.461 ( -1.991 2.227 3.531) 4.625 2.918 ( -2.569 -0.171 2.133) 3.344 3.091 ( 0.673 -6.725 7.453) 10.061 3.450 ( -1.900 -0.264 -12.406) 12.553 3.563 ( -2.077 -6.077 -0.210) 6.426 3.642 ( 0.284 2.982 5.423) 6.195 3.780 ( -1.280 1.925 0.884) 2.475 3.884 ( 1.537 -1.308 -7.511) 7.777 4.087 ( -2.532 -2.292 -2.619) 4.303 4.966 ( 1.498 24.472 3.963) 24.836 5.791 ( 8.663 -21.832 -0.034) 23.488 5.917 ( -4.057 -4.577 3.568) 7.081 6.000 ( 8.625 -22.382 -0.798) 24.000 7.242 ( 13.524 19.086 0.605) 23.399 8.539 ( -6.612 -16.069 4.146) 17.864 15.084 ( 4.351 -0.324 -0.212) 4.368 15.486 ( -0.378 -12.413 1.793) 12.547 16.476 ( 3.931 -0.188 0.251) 3.943 16.520 ( -1.113 9.907 -3.440) 10.546 17.844 ( -2.572 2.244 -2.446) 4.199 17.886 ( -0.148 -7.948 -2.205) 8.249 18.424 ( -3.572 5.630 2.478) 7.113 18.591 ( 1.812 2.329 3.481) 4.564 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 9.971 -9.971 -7.737) 16.084 1.535 ( 10.620 -10.620 -1.077) 15.057 1.556 ( 2.045 -2.045 -0.068) 2.892 1.800 ( 7.208 -7.208 1.199) 10.263 1.925 ( 8.634 -8.634 -1.948) 12.364 2.373 ( 3.047 -3.047 2.838) 5.160 2.376 ( 0.335 -0.335 6.978) 6.994 2.403 ( 4.658 -4.658 1.057) 6.672 2.858 ( -2.621 2.621 6.082) 7.122 3.078 ( 0.568 -0.568 9.763) 9.796 3.406 ( 5.284 -5.284 -6.430) 9.858 3.451 ( -2.769 2.769 -11.386) 12.041 3.688 ( -1.513 1.513 3.989) 4.527 3.777 ( -2.761 2.761 -1.304) 4.117 3.945 ( -0.877 0.877 -1.091) 1.652 3.996 ( 0.931 -0.931 -6.656) 6.785 5.338 ( -8.756 8.756 6.413) 13.945 5.614 ( 0.386 -0.386 -2.491) 2.551 5.777 ( 16.268 -16.268 -0.913) 23.024 5.842 ( 17.654 -17.654 5.156) 25.494 7.776 ( 1.099 -1.099 -1.877) 2.437 8.106 ( 4.865 -4.865 7.750) 10.363 15.167 ( 3.905 -3.905 -2.445) 6.040 15.315 ( 4.736 -4.736 3.703) 7.653 16.539 ( 1.119 -1.119 -0.344) 1.619 16.589 ( -1.014 1.014 -2.868) 3.206 17.811 ( 1.068 -1.068 -0.104) 1.513 17.838 ( -3.579 3.579 -4.435) 6.729 18.424 ( -2.392 2.392 -0.828) 3.482 18.651 ( -1.837 1.837 7.012) 7.478 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -8.402 8.458 11.220) 16.371 1.607 ( -2.407 6.953 -0.365) 7.367 1.701 ( -4.876 10.002 -0.689) 11.148 1.848 ( 0.059 16.992 0.055) 16.993 2.194 ( -14.719 0.637 1.121) 14.775 2.386 ( 3.138 5.876 -2.196) 7.014 2.467 ( 1.146 0.420 -2.862) 3.111 2.553 ( -7.475 3.463 -2.209) 8.529 2.949 ( 1.854 0.126 -3.321) 3.806 3.140 ( -0.648 -4.368 11.414) 12.238 3.279 ( 0.155 2.387 -6.724) 7.137 3.502 ( -9.023 3.030 4.258) 10.427 3.680 ( 3.584 -3.716 0.782) 5.222 3.801 ( 3.082 1.303 2.389) 4.112 3.861 ( 0.224 -3.780 -9.880) 10.581 3.963 ( -3.203 -3.437 -0.310) 4.709 5.072 ( 23.721 0.925 -3.096) 23.940 5.581 ( -1.223 -18.107 2.557) 18.327 6.119 ( -20.450 17.614 1.980) 27.063 6.370 ( -23.812 22.129 -2.839) 32.630 7.557 ( 16.296 15.225 0.628) 22.310 8.471 ( -11.141 -9.840 -6.192) 16.102 15.172 ( -2.357 6.681 2.385) 7.475 15.565 ( -11.341 2.588 -4.388) 12.433 16.369 ( 9.485 -3.154 7.845) 12.706 16.543 ( 0.580 1.262 -0.801) 1.604 17.732 ( -2.233 -0.031 4.081) 4.652 17.886 ( -5.618 1.443 -0.667) 5.839 18.358 ( 3.177 -3.990 0.452) 5.120 18.715 ( 5.689 -1.068 -6.101) 8.410 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 -9.452 -8.421) 12.659 1.207 ( 0.000 -15.169 -12.431) 19.612 1.360 ( 0.000 0.284 -1.876) 1.897 1.648 ( -0.000 0.371 5.496) 5.509 1.854 ( 0.000 -17.896 -1.359) 17.948 2.115 ( 0.000 -16.180 -15.155) 22.169 2.246 ( -0.000 6.730 6.327) 9.237 2.602 ( -0.000 -1.494 5.917) 6.103 2.969 ( 0.000 1.288 -1.249) 1.794 3.124 ( -0.000 1.303 4.713) 4.890 3.162 ( 0.000 -5.898 -3.938) 7.092 3.612 ( -0.000 2.618 -0.337) 2.640 3.636 ( -0.000 0.412 1.090) 1.165 3.857 ( -0.000 4.137 -0.447) 4.161 3.919 ( -0.000 -1.868 8.451) 8.655 4.057 ( 0.000 -2.150 -1.010) 2.375 5.116 ( 0.000 -18.726 -0.973) 18.752 5.159 ( 0.000 -24.685 0.587) 24.692 5.737 ( -0.000 12.278 1.240) 12.340 6.071 ( -0.000 4.349 0.022) 4.349 7.441 ( -0.000 13.731 0.585) 13.743 8.398 ( 0.000 -19.302 10.335) 21.895 15.006 ( 0.000 -1.266 -1.964) 2.337 15.315 ( 0.000 -8.549 1.933) 8.765 16.434 ( -0.000 -0.482 0.941) 1.057 16.561 ( 0.000 0.633 -3.354) 3.414 17.782 ( 0.000 1.905 -2.658) 3.270 17.864 ( 0.000 6.142 -6.898) 9.236 18.535 ( 0.000 -0.742 -0.342) 0.817 18.778 ( -0.000 5.202 8.748) 10.178 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 11.531 -11.531 -10.205) 19.237 0.901 ( 13.281 -13.281 -8.391) 20.572 1.523 ( 6.535 -6.535 -0.735) 9.271 1.524 ( 7.134 -7.134 -1.365) 10.180 1.666 ( 0.089 -0.089 5.024) 5.026 1.916 ( 8.628 -8.628 -25.837) 28.573 2.431 ( 0.886 -0.886 7.599) 7.702 2.477 ( 2.275 -2.275 7.641) 8.290 3.031 ( 1.626 -1.626 0.628) 2.383 3.046 ( 2.070 -2.070 -2.731) 4.003 3.174 ( -3.151 3.151 2.133) 4.940 3.533 ( -4.882 4.882 0.187) 6.906 3.780 ( 1.305 -1.305 4.582) 4.939 3.856 ( 2.233 -2.233 1.325) 3.425 3.941 ( 0.182 -0.182 -1.100) 1.130 3.982 ( -4.213 4.213 0.314) 5.966 4.845 ( 17.918 -17.918 -0.530) 25.345 4.916 ( 17.246 -17.246 0.960) 24.409 5.934 ( -3.747 3.747 -1.586) 5.532 6.112 ( -15.595 15.595 4.247) 22.460 7.728 ( 0.521 -0.521 -0.015) 0.736 8.034 ( 9.261 -9.261 11.412) 17.371 15.000 ( 1.764 -1.764 -2.819) 3.764 15.224 ( 2.694 -2.694 1.931) 4.271 16.466 ( 1.985 -1.985 0.766) 2.910 16.507 ( 2.483 -2.483 -0.528) 3.551 17.797 ( 0.030 -0.030 0.229) 0.233 17.999 ( -12.788 12.788 -10.754) 21.041 18.490 ( -1.402 1.402 -0.438) 2.031 18.844 ( 1.418 -1.418 9.625) 9.832 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 1.787 3.076 -4.222) 5.521 1.662 ( 5.887 9.031 -2.669) 11.106 1.773 ( 2.190 13.166 0.108) 13.348 1.830 ( -2.143 17.247 0.796) 17.398 2.325 ( -1.464 6.384 -0.503) 6.569 2.396 ( 0.557 1.514 -1.090) 1.947 2.429 ( 2.745 1.433 -1.098) 3.286 2.637 ( -0.608 2.926 8.052) 8.589 2.912 ( -2.073 -0.326 -4.453) 4.923 3.160 ( 2.130 -4.300 0.747) 4.856 3.347 ( 5.814 -0.197 -0.532) 5.841 3.610 ( -4.072 -3.120 -0.156) 5.132 3.638 ( 4.812 1.740 -0.518) 5.143 3.695 ( -6.193 0.061 -4.114) 7.435 3.895 ( 1.819 -6.234 1.317) 6.626 4.106 ( 12.085 -0.897 4.768) 13.022 4.625 ( -20.230 3.236 3.275) 20.748 5.594 ( 0.338 -18.768 -1.961) 18.873 6.458 ( 11.496 14.423 -1.118) 18.478 6.792 ( 19.584 22.092 2.377) 29.619 7.183 ( -20.594 19.720 -0.885) 28.527 8.626 ( 3.540 -11.657 2.320) 12.402 15.205 ( 1.004 7.978 -1.333) 8.150 15.798 ( 9.520 0.512 3.635) 10.203 16.162 ( -8.472 -1.456 -5.638) 10.280 16.534 ( -0.242 0.607 0.667) 0.934 17.770 ( 1.378 0.405 -1.315) 1.947 18.043 ( 9.548 0.292 -0.891) 9.594 18.261 ( -7.124 -3.065 0.685) 7.786 18.612 ( -4.018 -0.791 2.733) 4.924 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -1.682 3.564 -0.879) 4.038 1.825 ( 0.903 2.289 2.836) 3.754 2.010 ( -2.290 9.878 -0.669) 10.162 2.145 ( -0.508 12.000 -3.171) 12.422 2.336 ( -1.162 0.402 -3.734) 3.931 2.424 ( -1.306 2.445 0.350) 2.794 2.546 ( -3.861 3.537 0.975) 5.326 2.642 ( -1.863 6.018 0.994) 6.378 2.863 ( -2.446 1.018 -7.007) 7.491 3.113 ( -0.160 -3.715 -0.590) 3.765 3.426 ( -3.213 1.021 7.382) 8.116 3.461 ( 2.333 -2.526 -2.254) 4.112 3.581 ( -0.850 -3.131 -5.723) 6.579 3.696 ( 1.258 -2.439 1.583) 3.168 3.883 ( 1.250 1.631 -0.080) 2.056 4.224 ( -4.300 0.923 14.503) 15.155 4.563 ( 10.936 0.439 -7.078) 13.034 5.217 ( 1.917 -18.862 -1.188) 18.997 6.804 ( -8.045 17.330 1.603) 19.174 7.128 ( -16.221 15.951 -3.157) 22.968 7.605 ( 14.075 18.398 2.804) 23.333 8.339 ( -6.100 -13.219 -1.588) 14.645 15.408 ( -0.185 10.936 -0.199) 10.939 15.728 ( -10.943 -0.484 -3.829) 11.603 16.231 ( 11.428 -0.259 3.447) 11.940 16.472 ( 0.257 -6.756 0.596) 6.787 17.845 ( 0.463 5.188 0.558) 5.238 18.036 ( -7.139 -1.518 -0.284) 7.304 18.249 ( 5.253 1.252 1.043) 5.500 18.511 ( -0.021 -4.609 -1.635) 4.890 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 0.000 0.000 -14.526) 14.526 0.291 ( 0.000 0.000 -14.526) 14.526 0.927 ( 0.000 0.000 -44.896) 44.896 1.328 ( 0.000 0.000 -1.214) 1.214 1.328 ( 0.000 0.000 -1.214) 1.214 1.769 ( -0.000 -0.000 3.405) 3.405 2.544 ( -0.000 -0.000 5.625) 5.625 2.544 ( -0.000 -0.000 5.625) 5.625 2.960 ( 0.000 0.000 -1.885) 1.885 2.960 ( 0.000 0.000 -1.885) 1.885 3.405 ( -0.000 -0.000 2.754) 2.754 3.648 ( 0.000 0.000 -1.794) 1.794 3.648 ( 0.000 0.000 -1.794) 1.794 3.823 ( -0.000 -0.000 5.832) 5.832 3.908 ( 0.000 0.000 -0.650) 0.650 4.189 ( -0.000 -0.000 0.784) 0.784 4.480 ( -0.000 -0.000 0.417) 0.417 4.480 ( -0.000 -0.000 0.417) 0.417 5.953 ( 0.000 0.000 -3.287) 3.287 6.851 ( -0.000 -0.000 10.284) 10.284 7.723 ( -0.000 -0.000 0.275) 0.275 7.723 ( -0.000 -0.000 0.275) 0.275 14.921 ( 0.000 0.000 -1.662) 1.662 15.192 ( -0.000 -0.000 0.544) 0.544 16.443 ( -0.000 -0.000 0.772) 0.772 16.443 ( -0.000 -0.000 0.772) 0.772 17.804 ( -0.000 -0.000 0.478) 0.478 18.510 ( 0.000 0.000 -0.287) 0.287 18.510 ( 0.000 0.000 -0.287) 0.287 18.757 ( -0.000 -0.000 3.843) 3.843 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 9.219 9.219 -14.105) 19.207 1.387 ( 15.116 15.116 -2.110) 21.482 1.736 ( 0.048 0.048 3.419) 3.419 1.828 ( 8.229 8.229 0.331) 11.642 1.866 ( 10.019 10.019 -0.962) 14.201 2.154 ( 18.384 18.384 -7.585) 27.083 2.534 ( -1.727 -1.727 5.436) 5.959 2.571 ( -1.119 -1.119 1.947) 2.509 2.902 ( -2.903 -2.903 -10.584) 11.352 3.104 ( -1.229 -1.229 4.281) 4.620 3.310 ( 3.908 3.908 1.499) 5.726 3.435 ( -2.241 -2.241 2.661) 4.139 3.758 ( -4.663 -4.663 0.258) 6.599 3.908 ( -0.965 -0.965 -0.186) 1.378 3.941 ( -4.058 -4.058 3.571) 6.759 4.037 ( 3.877 3.877 9.851) 11.275 5.394 ( 0.309 0.309 -5.956) 5.972 5.549 ( -10.183 -10.183 1.067) 14.440 5.679 ( 19.010 19.010 -2.366) 26.988 5.976 ( 17.473 17.473 1.302) 24.745 7.727 ( -0.444 -0.444 -0.621) 0.884 8.484 ( 1.041 1.041 8.732) 8.855 15.057 ( 3.723 3.723 -2.036) 5.645 15.464 ( 6.654 6.654 2.656) 9.778 16.340 ( -4.981 -4.981 -7.705) 10.440 16.554 ( 1.507 1.507 0.515) 2.193 17.591 ( 1.665 1.665 -5.160) 5.672 17.844 ( 1.721 1.721 0.982) 2.625 18.401 ( -2.784 -2.784 -0.327) 3.950 18.941 ( -3.966 -3.966 5.444) 7.816 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 8.992 8.992 -10.372) 16.410 1.737 ( 1.869 1.869 3.891) 4.704 1.933 ( 10.553 10.553 -0.873) 14.949 2.073 ( 3.750 3.750 -1.287) 5.458 2.270 ( 10.106 10.106 -0.476) 14.300 2.431 ( -3.343 -3.343 1.805) 5.060 2.510 ( -1.758 -1.758 1.806) 3.073 2.698 ( 6.547 6.547 1.665) 9.408 2.785 ( -2.092 -2.092 -12.029) 12.387 3.128 ( 2.957 2.957 8.028) 9.052 3.367 ( -1.093 -1.093 1.946) 2.485 3.475 ( 5.444 5.444 -10.259) 12.827 3.593 ( -3.573 -3.573 0.336) 5.065 3.753 ( -4.424 -4.424 1.518) 6.438 3.834 ( -2.822 -2.822 0.453) 4.017 4.196 ( 3.792 3.792 14.147) 15.129 5.106 ( -10.368 -10.368 -8.536) 16.966 5.121 ( -10.258 -10.258 3.796) 14.996 6.445 ( 18.270 18.270 -1.095) 25.860 6.883 ( 23.297 23.297 2.221) 33.022 7.674 ( -2.481 -2.481 -1.840) 3.962 8.449 ( -3.013 -3.013 4.327) 6.073 15.246 ( 5.835 5.835 -2.353) 8.581 15.756 ( 7.664 7.664 4.086) 11.583 16.115 ( -6.047 -6.047 -7.138) 11.139 16.555 ( -1.842 -1.842 1.198) 2.867 17.715 ( 4.136 4.136 -2.095) 6.214 17.965 ( 4.572 4.572 1.171) 6.571 18.268 ( -3.860 -3.860 -0.790) 5.516 18.747 ( -5.839 -5.839 3.489) 8.964 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 7.366 7.366 -3.417) 10.963 1.825 ( 1.898 1.898 4.716) 5.426 2.104 ( -1.217 -1.217 -4.618) 4.929 2.155 ( -2.944 -2.944 -3.569) 5.484 2.301 ( 2.884 2.884 -4.189) 5.847 2.429 ( -2.498 -2.498 0.515) 3.571 2.675 ( 6.288 6.288 1.267) 8.982 2.765 ( -0.717 -0.717 1.628) 1.918 2.807 ( 5.198 5.198 -5.899) 9.425 3.098 ( -5.669 -5.669 2.596) 8.428 3.372 ( 1.506 1.506 -0.034) 2.130 3.473 ( -3.096 -3.096 -1.635) 4.673 3.594 ( 0.804 0.804 1.625) 1.983 3.699 ( -3.694 -3.694 1.498) 5.435 3.910 ( 11.614 11.614 -2.938) 16.686 4.256 ( -2.999 -2.999 13.127) 13.795 4.744 ( -5.359 -5.359 -8.424) 11.332 4.792 ( -5.939 -5.939 3.217) 8.994 7.063 ( 12.919 12.919 -0.625) 18.282 7.434 ( -4.537 -4.537 2.154) 6.769 7.738 ( 14.200 14.200 -1.872) 20.169 8.221 ( -9.001 -9.001 1.758) 12.850 15.505 ( 7.242 7.242 -2.581) 10.563 15.791 ( -6.726 -6.726 -1.897) 9.700 16.127 ( 7.352 7.352 0.650) 10.417 16.401 ( -5.857 -5.857 1.865) 8.491 17.894 ( 4.819 4.819 -1.094) 6.902 18.075 ( -3.730 -3.730 0.658) 5.316 18.221 ( 5.938 5.938 -0.508) 8.413 18.492 ( -7.008 -7.008 1.684) 10.053 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -0.000 14.610 0.000) 14.610 0.616 ( -0.000 15.888 0.000) 15.888 1.323 ( -0.000 0.282 0.000) 0.282 1.660 ( -0.000 39.179 0.000) 39.179 1.784 ( 0.000 -0.808 -0.000) 0.808 1.881 ( -0.000 14.779 0.000) 14.779 2.395 ( 0.000 -8.904 -0.000) 8.904 2.702 ( 0.000 -1.386 -0.000) 1.386 2.912 ( 0.000 -1.180 -0.000) 1.180 3.156 ( 0.000 -3.415 -0.000) 3.415 3.284 ( -0.000 3.591 0.000) 3.591 3.638 ( -0.000 0.396 0.000) 0.396 3.682 ( 0.000 -7.745 -0.000) 7.745 3.824 ( 0.000 -5.119 -0.000) 5.119 4.035 ( -0.000 1.590 0.000) 1.590 4.358 ( -0.000 3.530 0.000) 3.530 5.070 ( -0.000 17.893 0.000) 17.893 5.172 ( -0.000 24.172 0.000) 24.172 5.584 ( 0.000 -9.695 -0.000) 9.695 5.983 ( -0.000 3.047 0.000) 3.047 7.455 ( 0.000 -13.596 -0.000) 13.596 8.792 ( -0.000 7.979 0.000) 7.979 14.958 ( -0.000 2.030 0.000) 2.030 15.371 ( -0.000 9.381 0.000) 9.381 16.368 ( 0.000 -5.613 -0.000) 5.613 16.456 ( -0.000 0.159 0.000) 0.159 17.491 ( -0.000 5.918 0.000) 5.918 17.830 ( -0.000 1.409 0.000) 1.409 18.527 ( -0.000 0.862 0.000) 0.862 19.010 ( 0.000 -8.927 -0.000) 8.927 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 4.228 14.001 0.000) 14.626 1.136 ( 21.953 9.598 -0.000) 23.960 1.497 ( 15.370 -0.357 -0.000) 15.374 1.766 ( -0.059 -0.635 -0.000) 0.638 2.135 ( 0.566 9.768 0.000) 9.785 2.330 ( 9.729 -8.140 -0.000) 12.685 2.419 ( 3.832 31.876 0.000) 32.105 2.628 ( -0.745 -4.176 -0.000) 4.242 2.800 ( -7.224 -3.208 0.000) 7.904 3.115 ( 2.218 -0.744 -0.000) 2.340 3.331 ( 0.482 -0.035 -0.000) 0.483 3.479 ( -3.361 -3.150 0.000) 4.606 3.719 ( -2.030 -3.694 -0.000) 4.215 3.747 ( 6.733 -4.830 -0.000) 8.286 4.021 ( -5.172 2.264 0.000) 5.646 4.369 ( -4.639 5.260 0.000) 7.013 4.988 ( 2.390 -21.700 -0.000) 21.831 5.723 ( -2.856 7.634 0.000) 8.150 5.791 ( 10.254 23.212 0.000) 25.376 6.121 ( 7.037 17.430 0.000) 18.797 7.267 ( 12.672 -19.467 -0.000) 23.228 8.844 ( -8.226 5.967 0.000) 10.162 15.022 ( 2.922 1.933 -0.000) 3.503 15.623 ( 1.666 14.066 0.000) 14.164 16.183 ( -2.441 -9.425 -0.000) 9.736 16.504 ( 3.847 -0.318 -0.000) 3.860 17.624 ( -0.478 7.166 0.000) 7.182 17.883 ( 0.802 3.860 0.000) 3.942 18.461 ( -6.246 -0.992 0.000) 6.324 18.849 ( 3.042 -10.769 -0.000) 11.191 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 6.656 11.550 0.000) 13.330 1.698 ( 19.479 3.489 -0.000) 19.789 1.779 ( 1.777 0.895 -0.000) 1.989 1.829 ( 17.660 -0.678 -0.000) 17.673 2.247 ( 2.795 -1.798 -0.000) 3.324 2.410 ( 9.331 -4.053 -0.000) 10.173 2.538 ( 1.201 -4.776 -0.000) 4.924 2.575 ( -8.489 -0.952 0.000) 8.543 2.856 ( -1.985 7.211 0.000) 7.479 3.264 ( -0.944 -7.465 -0.000) 7.524 3.348 ( 2.834 9.238 0.000) 9.663 3.405 ( 3.173 7.943 0.000) 8.553 3.603 ( -3.834 -2.119 0.000) 4.380 3.725 ( 0.270 -2.787 -0.000) 2.800 3.915 ( -6.864 -0.830 0.000) 6.914 4.455 ( 0.591 7.750 0.000) 7.773 4.611 ( 2.339 -19.343 -0.000) 19.484 5.503 ( -18.590 -0.449 0.000) 18.596 6.435 ( 14.113 13.645 -0.000) 19.631 6.853 ( 23.783 19.113 -0.000) 30.511 7.160 ( 17.380 -22.092 -0.000) 28.109 8.697 ( -11.973 -1.190 0.000) 12.032 15.157 ( 7.017 1.914 -0.000) 7.273 15.925 ( -2.195 -11.987 -0.000) 12.186 15.960 ( 1.788 16.175 0.000) 16.273 16.560 ( 1.464 -0.301 -0.000) 1.494 17.730 ( 0.440 4.160 0.000) 4.183 18.034 ( 2.500 7.974 0.000) 8.357 18.271 ( -5.662 -5.783 -0.000) 8.094 18.690 ( -0.416 -8.431 -0.000) 8.441 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 8.466 6.941 -0.000) 10.948 1.879 ( 2.677 -7.865 -0.000) 8.308 1.888 ( 5.262 3.169 -0.000) 6.142 2.037 ( 4.411 -5.760 -0.000) 7.255 2.259 ( 4.767 0.633 -0.000) 4.809 2.402 ( -1.628 -4.310 -0.000) 4.607 2.597 ( 9.484 -0.938 -0.000) 9.530 2.609 ( 9.232 4.864 -0.000) 10.435 2.793 ( -2.502 -5.306 -0.000) 5.866 2.989 ( -3.268 -15.304 -0.000) 15.649 3.389 ( 0.617 3.310 0.000) 3.367 3.489 ( -4.548 -1.144 0.000) 4.690 3.666 ( -0.810 2.877 0.000) 2.989 3.757 ( -5.418 -1.772 0.000) 5.701 3.949 ( 9.205 14.433 0.000) 17.119 4.318 ( -2.960 -11.841 -0.000) 12.205 4.689 ( 2.671 13.190 0.000) 13.458 5.077 ( -20.679 -1.958 0.000) 20.771 6.850 ( 18.015 -3.000 -0.000) 18.263 7.055 ( 14.361 -21.259 -0.000) 25.655 7.671 ( 21.359 17.136 -0.000) 27.383 8.312 ( -14.676 -11.686 0.000) 18.760 15.370 ( 10.703 1.940 -0.000) 10.877 15.640 ( -2.002 -12.553 -0.000) 12.711 16.291 ( 0.947 13.937 0.000) 13.969 16.510 ( -6.614 -0.241 0.000) 6.619 17.845 ( 5.259 2.620 -0.000) 5.876 18.039 ( -3.487 -8.019 -0.000) 8.744 18.264 ( 4.002 8.257 0.000) 9.176 18.495 ( -5.152 -5.896 -0.000) 7.830 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -0.000 8.896 1.437) 9.011 1.328 ( 0.000 -0.194 -0.215) 0.289 1.329 ( -0.000 9.832 12.152) 15.632 1.708 ( 0.000 -0.503 -3.383) 3.420 2.040 ( 0.000 -6.145 -1.616) 6.354 2.268 ( -0.000 0.055 5.372) 5.373 2.510 ( 0.000 -3.607 -3.007) 4.696 2.760 ( 0.000 2.970 -8.440) 8.947 2.890 ( -0.000 -0.629 1.912) 2.013 3.200 ( -0.000 13.031 2.687) 13.305 3.344 ( -0.000 5.326 2.750) 5.994 3.461 ( -0.000 -5.934 6.134) 8.534 3.605 ( 0.000 0.075 -3.360) 3.360 3.738 ( -0.000 -0.623 2.100) 2.190 4.123 ( -0.000 1.380 0.427) 1.445 4.323 ( 0.000 3.387 -11.677) 12.158 4.557 ( 0.000 -20.241 -0.062) 20.241 5.910 ( -0.000 1.579 4.432) 4.705 6.178 ( -0.000 25.802 0.205) 25.803 6.284 ( -0.000 7.563 -1.688) 7.749 6.698 ( 0.000 -23.956 -0.383) 23.959 8.936 ( 0.000 -0.541 -2.532) 2.589 15.025 ( -0.000 0.676 0.878) 1.108 15.864 ( -0.000 10.040 -4.013) 10.812 16.080 ( -0.000 -6.196 6.484) 8.969 16.450 ( 0.000 -0.361 -0.142) 0.388 17.782 ( -0.000 4.150 1.287) 4.345 17.998 ( -0.000 9.018 1.207) 9.098 18.480 ( 0.000 -14.874 -3.582) 15.300 18.558 ( -0.000 0.449 0.054) 0.452 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 15.540 -0.028 -0.037) 15.540 1.495 ( 6.386 5.796 3.261) 9.220 1.504 ( 8.742 2.012 0.759) 9.002 1.724 ( 2.182 0.324 -1.786) 2.839 2.083 ( 11.246 -2.489 0.425) 11.526 2.215 ( 1.344 -4.519 8.489) 9.711 2.439 ( -0.866 -3.545 -0.589) 3.697 2.646 ( -2.290 -7.177 -6.725) 10.099 2.876 ( -1.626 0.128 0.290) 1.657 3.167 ( -2.289 -12.606 6.233) 14.247 3.429 ( -0.815 4.255 3.707) 5.702 3.594 ( 0.546 7.016 -5.388) 8.863 3.638 ( 1.252 3.578 -2.088) 4.327 3.718 ( -1.243 1.930 1.229) 2.604 4.019 ( -6.730 -2.866 0.352) 7.323 4.267 ( 4.976 -9.670 -0.277) 10.878 4.538 ( 0.203 14.924 -6.427) 16.251 5.818 ( -9.800 -1.037 4.145) 10.691 6.307 ( 7.275 -12.816 -1.835) 14.850 6.362 ( 12.899 -20.677 0.854) 24.385 6.828 ( 15.515 21.663 0.072) 26.646 8.763 ( -6.633 -10.173 0.115) 12.145 15.074 ( 4.218 0.304 0.833) 4.310 15.716 ( -1.091 -13.340 1.073) 13.427 16.287 ( -0.585 16.555 -0.631) 16.577 16.486 ( 4.097 -0.352 -0.176) 4.116 17.824 ( -2.075 2.669 -0.237) 3.389 18.154 ( -2.457 -13.186 -1.983) 13.559 18.197 ( 0.443 9.660 2.164) 9.909 18.570 ( 0.414 -1.397 -0.070) 1.459 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 3.253 -1.532 -1.397) 3.858 1.710 ( 16.092 -4.271 -1.098) 16.685 1.772 ( 7.304 -1.402 0.383) 7.447 1.804 ( 7.735 -0.751 0.703) 7.803 2.135 ( 3.931 -5.559 4.941) 8.413 2.273 ( 3.322 -7.760 1.250) 8.534 2.379 ( 9.202 -0.514 2.077) 9.448 2.514 ( 2.182 -5.618 -3.192) 6.820 2.781 ( -5.659 -3.091 2.538) 6.929 2.890 ( -2.511 -5.749 9.240) 11.168 3.487 ( -0.423 2.933 1.456) 3.302 3.582 ( -3.457 0.706 -0.308) 3.542 3.663 ( -1.487 1.465 -7.371) 7.661 3.776 ( -1.563 0.247 -2.406) 2.879 3.957 ( 0.291 2.708 -2.857) 3.947 4.202 ( 3.213 -5.431 -2.558) 6.809 4.928 ( -1.051 21.542 -1.716) 21.636 5.519 ( -16.947 -0.218 5.652) 17.866 6.197 ( 20.083 -22.194 -1.574) 29.973 6.276 ( 19.504 -23.020 1.376) 30.203 7.581 ( 20.138 17.205 -0.445) 26.491 8.298 ( -11.645 -17.741 2.092) 21.324 15.207 ( 8.506 0.506 0.501) 8.535 15.439 ( -1.020 -11.957 1.439) 12.086 16.524 ( -0.859 7.304 -1.367) 7.480 16.570 ( 1.120 2.563 -0.803) 2.910 17.829 ( -0.626 1.492 -0.607) 1.728 17.909 ( -1.121 -7.204 -1.053) 7.366 18.367 ( 0.218 6.121 0.195) 6.128 18.524 ( -2.569 -0.580 2.264) 3.473 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.000 -6.008 -5.264) 7.988 1.382 ( 0.000 1.975 -2.166) 2.931 1.561 ( -0.000 -0.227 1.646) 1.661 1.633 ( 0.000 -7.645 -3.816) 8.544 2.019 ( -0.000 3.989 4.645) 6.123 2.198 ( 0.000 -16.116 1.549) 16.191 2.381 ( 0.000 -2.810 0.228) 2.819 2.483 ( -0.000 2.868 3.486) 4.514 2.944 ( -0.000 1.476 0.968) 1.765 3.084 ( 0.000 -9.374 6.132) 11.201 3.472 ( 0.000 -2.852 -12.273) 12.600 3.585 ( 0.000 2.091 -2.112) 2.972 3.635 ( -0.000 -2.942 9.313) 9.767 3.794 ( -0.000 2.122 0.695) 2.232 3.865 ( 0.000 -2.253 -8.723) 9.009 4.117 ( 0.000 -1.633 -0.623) 1.748 4.946 ( -0.000 23.990 3.287) 24.214 5.663 ( 0.000 -27.066 0.080) 27.066 5.886 ( 0.000 -20.275 3.476) 20.571 6.028 ( 0.000 -1.986 -0.262) 2.003 7.100 ( -0.000 19.484 0.656) 19.495 8.605 ( 0.000 -16.096 4.266) 16.651 15.041 ( 0.000 -0.292 -0.064) 0.299 15.492 ( 0.000 -12.421 1.264) 12.485 16.430 ( 0.000 -0.743 0.599) 0.954 16.532 ( -0.000 10.106 -3.151) 10.585 17.871 ( 0.000 1.014 -1.712) 1.990 17.890 ( 0.000 -6.307 -3.451) 7.190 18.479 ( -0.000 8.910 6.567) 11.069 18.554 ( 0.000 -0.539 -0.212) 0.579 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 16.747 -5.746 -6.838) 18.980 1.428 ( 3.197 -15.994 -6.476) 17.549 1.521 ( 5.800 0.064 0.822) 5.859 1.584 ( 6.874 -0.095 -0.385) 6.886 1.875 ( 0.310 -15.878 -1.092) 15.919 2.211 ( 8.869 3.641 6.828) 11.770 2.330 ( 2.191 -4.308 -1.629) 5.100 2.439 ( -2.826 -4.795 7.004) 8.946 2.927 ( -3.591 2.205 4.360) 6.063 3.046 ( 2.536 0.563 5.259) 5.866 3.341 ( 1.394 -7.540 -10.274) 12.820 3.528 ( -4.910 1.732 -6.494) 8.324 3.696 ( 1.044 2.312 2.244) 3.387 3.831 ( -2.128 3.346 -0.055) 3.966 3.904 ( 3.291 1.781 -2.657) 4.590 4.036 ( -3.326 -3.041 -1.888) 4.886 5.256 ( 10.285 -9.329 1.137) 13.932 5.311 ( 16.438 -24.426 -0.684) 29.450 5.651 ( 1.377 3.945 5.840) 7.181 5.912 ( -10.840 0.501 3.496) 11.401 7.565 ( 12.473 13.511 0.644) 18.399 8.180 ( -5.844 -19.279 5.660) 20.925 15.078 ( 3.870 -0.422 -1.492) 4.169 15.282 ( -0.021 -8.050 1.724) 8.232 16.471 ( 4.729 -0.347 0.281) 4.750 16.598 ( -0.504 -2.118 -1.479) 2.632 17.805 ( 0.019 -0.703 -0.990) 1.214 17.935 ( -5.079 7.507 -4.361) 10.058 18.481 ( -3.613 1.098 -0.076) 3.777 18.653 ( 1.665 2.811 6.966) 7.694 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -6.452 6.452 10.863) 14.187 1.661 ( -1.770 1.770 -3.415) 4.234 1.935 ( -9.076 9.076 -0.523) 12.846 2.103 ( -5.488 5.488 1.420) 7.891 2.277 ( -10.086 10.086 0.286) 14.267 2.434 ( 0.026 -0.026 1.789) 1.789 2.450 ( 1.537 -1.537 -4.339) 4.853 2.649 ( -4.630 4.630 -3.092) 7.241 2.964 ( -1.251 1.251 -8.068) 8.260 3.058 ( 3.335 -3.335 14.384) 15.138 3.298 ( -0.770 0.770 -5.180) 5.293 3.556 ( 0.796 -0.796 -2.702) 2.927 3.680 ( -4.099 4.099 5.069) 7.700 3.782 ( 2.703 -2.703 -7.222) 8.172 3.794 ( 1.790 -1.790 10.506) 10.806 3.940 ( -1.620 1.620 -7.209) 7.565 5.009 ( 11.290 -11.290 -7.193) 17.512 5.258 ( 9.728 -9.728 5.701) 14.892 6.477 ( -18.107 18.107 1.982) 25.684 6.826 ( -22.474 22.474 -3.331) 31.957 7.725 ( 1.262 -1.262 3.205) 3.669 8.341 ( 1.120 -1.120 -6.069) 6.272 15.304 ( -5.947 5.947 3.200) 8.999 15.654 ( -6.883 6.883 -5.829) 11.346 16.280 ( 6.386 -6.386 8.531) 12.424 16.525 ( 2.451 -2.451 -1.626) 3.829 17.770 ( -3.252 3.252 3.236) 5.623 17.937 ( -4.198 4.198 -1.537) 6.133 18.291 ( 3.222 -3.222 1.434) 4.776 18.655 ( 4.602 -4.602 -5.302) 8.394 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 0.000 -6.649 -11.960) 13.684 0.842 ( 0.000 -20.541 -10.288) 22.973 1.363 ( 0.000 0.041 -2.218) 2.218 1.525 ( 0.000 -13.770 -1.150) 13.818 1.667 ( -0.000 0.059 5.478) 5.479 1.837 ( 0.000 -10.006 -29.929) 31.557 2.356 ( -0.000 4.199 7.967) 9.006 2.500 ( -0.000 -7.734 8.613) 11.575 2.990 ( 0.000 0.842 -1.619) 1.824 3.046 ( 0.000 -4.713 -1.882) 5.075 3.220 ( -0.000 7.646 2.596) 8.075 3.661 ( -0.000 1.556 2.907) 3.297 3.667 ( -0.000 2.585 -1.914) 3.216 3.837 ( 0.000 -6.723 3.232) 7.460 3.929 ( -0.000 1.382 -0.954) 1.680 4.059 ( -0.000 4.399 0.331) 4.411 4.670 ( 0.000 -19.674 0.141) 19.675 4.717 ( 0.000 -19.759 0.914) 19.780 5.966 ( -0.000 5.652 -1.438) 5.832 6.304 ( -0.000 19.102 7.165) 20.402 7.646 ( -0.000 7.100 0.469) 7.115 7.988 ( 0.000 -21.207 8.724) 22.931 14.980 ( 0.000 -1.205 -2.694) 2.951 15.202 ( 0.000 -3.048 1.316) 3.320 16.426 ( -0.000 -0.331 1.150) 1.196 16.492 ( 0.000 -5.653 0.400) 5.667 17.797 ( -0.000 0.242 -0.023) 0.243 18.156 ( -0.000 21.147 -8.616) 22.834 18.523 ( 0.000 -0.478 -0.419) 0.635 18.801 ( -0.000 -3.686 9.554) 10.241 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.182 4.467 -1.004) 4.582 1.750 ( 5.930 2.610 -2.983) 7.133 2.027 ( 0.968 10.864 0.893) 10.943 2.144 ( 0.693 10.199 -2.203) 10.458 2.380 ( -2.441 1.572 -1.759) 3.395 2.426 ( -0.026 0.992 2.246) 2.455 2.498 ( 6.854 5.540 -2.229) 9.090 2.694 ( -0.709 2.747 4.471) 5.295 2.929 ( -4.175 1.959 -6.236) 7.756 3.073 ( 3.548 -4.278 2.646) 6.156 3.349 ( 4.708 0.544 -0.363) 4.753 3.520 ( -2.509 -3.425 2.360) 4.857 3.660 ( -4.849 -3.130 -2.256) 6.197 3.703 ( -3.255 -0.774 3.987) 5.205 3.846 ( 3.004 4.349 -5.662) 7.746 4.077 ( 12.201 -2.167 4.484) 13.179 4.681 ( -16.863 2.459 4.262) 17.566 5.199 ( 0.029 -20.286 -2.641) 20.458 6.775 ( 10.341 17.100 -1.250) 20.023 7.199 ( 14.038 17.245 3.853) 22.567 7.545 ( -12.158 15.889 -3.173) 20.257 8.380 ( 1.726 -12.507 2.473) 12.865 15.386 ( 2.441 10.030 -2.169) 10.548 15.810 ( 5.924 0.565 4.089) 7.220 16.136 ( -5.218 -0.957 -5.656) 7.754 16.483 ( -1.406 -5.648 1.475) 6.004 17.824 ( 1.845 4.791 -1.503) 5.350 18.053 ( 6.281 0.563 1.314) 6.442 18.221 ( -3.648 -0.858 -1.639) 4.090 18.559 ( -4.445 -4.499 2.900) 6.958 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( -3.379 3.379 -0.240) 4.785 1.835 ( 1.565 -1.565 2.605) 3.419 2.149 ( -4.399 4.399 -2.315) 6.638 2.240 ( -0.301 0.301 -5.319) 5.336 2.353 ( -1.565 1.565 -0.648) 2.306 2.433 ( 1.617 -1.617 -0.779) 2.416 2.655 ( -5.778 5.778 0.714) 8.203 2.732 ( -2.056 2.056 0.854) 3.031 2.910 ( -2.924 2.924 -4.133) 5.847 3.041 ( 3.134 -3.134 0.046) 4.433 3.447 ( 0.378 -0.378 -2.187) 2.251 3.473 ( -2.854 2.854 5.798) 7.065 3.513 ( 1.194 -1.194 -4.459) 4.769 3.635 ( 3.100 -3.100 2.205) 4.908 3.944 ( -3.866 3.866 -0.191) 5.470 4.193 ( 5.563 -5.563 10.190) 12.874 4.591 ( -4.075 4.075 -5.424) 7.914 4.922 ( 9.990 -9.990 0.108) 14.129 7.112 ( -11.338 11.338 1.795) 16.134 7.317 ( -3.696 3.696 -3.133) 6.094 7.861 ( -5.441 5.441 4.024) 8.684 8.129 ( 5.391 -5.391 -2.349) 7.978 15.601 ( -5.994 5.994 0.527) 8.493 15.724 ( -1.547 1.547 -4.962) 5.423 16.224 ( 2.097 -2.097 4.576) 5.453 16.322 ( 5.104 -5.104 -0.750) 7.256 17.947 ( -2.970 2.970 1.016) 4.321 18.017 ( -0.426 0.426 -1.783) 1.882 18.285 ( -1.465 1.465 2.433) 3.196 18.411 ( 3.841 -3.841 -1.576) 5.655 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -0.000 12.804 0.000) 12.804 0.918 ( -0.000 14.730 0.000) 14.730 1.328 ( -0.000 0.141 0.000) 0.141 1.767 ( 0.000 -0.853 -0.000) 0.853 2.129 ( -0.000 9.263 0.000) 9.263 2.216 ( 0.000 -8.931 -0.000) 8.931 2.383 ( -0.000 34.052 0.000) 34.052 2.636 ( 0.000 -4.710 -0.000) 4.710 2.887 ( 0.000 -1.231 -0.000) 1.231 3.081 ( 0.000 -3.145 -0.000) 3.145 3.326 ( -0.000 0.221 0.000) 0.221 3.535 ( 0.000 -6.940 -0.000) 6.940 3.647 ( -0.000 0.570 0.000) 0.570 3.740 ( 0.000 -3.264 -0.000) 3.264 4.079 ( -0.000 2.381 0.000) 2.381 4.424 ( -0.000 3.209 0.000) 3.209 4.960 ( 0.000 -21.280 -0.000) 21.280 5.667 ( -0.000 25.962 0.000) 25.962 5.729 ( -0.000 13.503 0.000) 13.503 6.093 ( -0.000 9.554 0.000) 9.554 7.130 ( 0.000 -19.414 -0.000) 19.414 8.930 ( -0.000 5.158 0.000) 5.158 14.994 ( -0.000 1.512 0.000) 1.512 15.607 ( -0.000 14.626 0.000) 14.626 16.212 ( 0.000 -10.157 -0.000) 10.157 16.457 ( 0.000 -0.079 -0.000) 0.079 17.631 ( -0.000 7.874 0.000) 7.874 17.876 ( -0.000 3.591 0.000) 3.591 18.544 ( -0.000 0.837 0.000) 0.837 18.797 ( 0.000 -12.765 -0.000) 12.765 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 3.276 12.411 0.000) 12.837 1.307 ( 18.110 7.335 -0.000) 19.539 1.491 ( 14.805 -0.089 -0.000) 14.805 1.757 ( 0.559 -0.248 -0.000) 0.612 2.185 ( 11.250 -6.406 -0.000) 12.946 2.213 ( 0.976 -1.793 -0.000) 2.041 2.536 ( -0.202 -4.843 -0.000) 4.848 2.743 ( -8.145 -1.822 0.000) 8.346 2.885 ( -0.709 9.985 0.000) 10.010 3.247 ( 5.562 18.400 0.000) 19.223 3.272 ( -0.133 -6.519 -0.000) 6.520 3.408 ( -1.348 -3.059 -0.000) 3.342 3.669 ( -2.644 -1.484 0.000) 3.032 3.694 ( 2.519 -0.988 -0.000) 2.706 4.049 ( -6.117 0.253 0.000) 6.123 4.470 ( -1.604 5.521 0.000) 5.749 4.552 ( 3.248 -20.489 -0.000) 20.745 5.782 ( -8.999 0.558 0.000) 9.016 6.230 ( 6.227 17.912 0.000) 18.963 6.454 ( 15.389 15.758 0.000) 22.025 6.841 ( 13.242 -23.806 -0.000) 27.241 8.891 ( -7.216 -1.775 0.000) 7.431 15.051 ( 3.631 1.018 -0.000) 3.771 15.939 ( 0.582 17.766 0.000) 17.776 15.963 ( -1.645 -12.677 -0.000) 12.783 16.497 ( 3.849 -0.402 -0.000) 3.870 17.748 ( -1.599 5.016 0.000) 5.264 17.999 ( 1.160 7.986 0.000) 8.069 18.395 ( -6.952 -7.202 -0.000) 10.010 18.652 ( 4.122 -7.598 -0.000) 8.644 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 5.670 8.220 0.000) 9.986 1.715 ( 14.492 -1.724 -0.000) 14.594 1.801 ( 3.448 1.089 -0.000) 3.616 1.812 ( 15.546 -1.201 -0.000) 15.593 2.158 ( 4.067 -5.321 -0.000) 6.697 2.356 ( 13.125 -1.545 -0.000) 13.216 2.433 ( -0.117 -5.837 -0.000) 5.838 2.584 ( -4.525 1.092 0.000) 4.655 2.866 ( -3.971 -4.882 -0.000) 6.293 3.039 ( -1.919 -14.738 -0.000) 14.863 3.385 ( -0.221 3.070 0.000) 3.078 3.579 ( -4.536 -0.419 0.000) 4.555 3.683 ( -0.523 3.187 0.000) 3.230 3.794 ( 6.713 15.089 0.000) 16.514 3.876 ( -6.636 -2.881 0.000) 7.234 4.321 ( 1.958 -10.156 -0.000) 10.343 4.644 ( 1.777 12.830 0.000) 12.952 5.481 ( -18.944 -1.744 0.000) 19.024 6.529 ( 13.967 -5.013 -0.000) 14.839 6.699 ( 20.084 -24.525 -0.000) 31.699 7.223 ( 23.021 19.046 -0.000) 29.878 8.577 ( -11.914 -11.088 0.000) 16.275 15.184 ( 7.984 0.978 -0.000) 8.043 15.673 ( -1.589 -13.197 -0.000) 13.292 16.286 ( -0.198 16.113 0.000) 16.114 16.560 ( 1.516 0.313 -0.000) 1.548 17.793 ( -0.113 2.521 0.000) 2.523 18.109 ( -3.571 -10.267 -0.000) 10.870 18.205 ( 2.159 8.848 0.000) 9.108 18.563 ( -1.745 -4.457 -0.000) 4.787 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 1.518 -4.392 0.000) 4.647 1.731 ( 4.392 -1.518 0.000) 4.647 1.913 ( 2.311 -6.347 -0.000) 6.754 1.913 ( 6.347 -2.311 -0.000) 6.754 2.272 ( -0.439 -9.654 -0.000) 9.664 2.272 ( 9.654 0.439 -0.000) 9.664 2.617 ( -1.718 -11.383 -0.000) 11.512 2.617 ( 11.383 1.718 -0.000) 11.512 2.703 ( -3.166 -8.560 0.000) 9.127 2.703 ( 8.560 3.166 0.000) 9.127 3.477 ( -4.992 -0.029 0.000) 4.992 3.477 ( 0.029 4.992 0.000) 4.992 3.732 ( -3.595 -0.342 0.000) 3.611 3.732 ( 0.342 3.595 0.000) 3.611 4.140 ( -2.115 -4.082 0.000) 4.598 4.140 ( 4.082 2.115 0.000) 4.598 5.032 ( -17.244 0.947 0.000) 17.270 5.032 ( -0.947 17.244 0.000) 17.270 6.635 ( 18.666 -20.117 -0.000) 27.443 6.635 ( 20.117 -18.666 -0.000) 27.443 7.998 ( -15.163 -18.880 0.000) 24.215 7.998 ( 18.880 15.163 0.000) 24.215 15.399 ( -1.148 -11.455 -0.000) 11.512 15.399 ( 11.455 1.148 -0.000) 11.512 16.518 ( -7.918 1.001 0.000) 7.981 16.518 ( -1.001 7.918 0.000) 7.981 17.888 ( -1.853 -6.171 -0.000) 6.443 17.888 ( 6.171 1.853 -0.000) 6.443 18.408 ( -5.702 -2.654 0.000) 6.290 18.408 ( 2.654 5.702 0.000) 6.290 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -0.000 0.863 -0.656) 1.084 1.354 ( -0.000 3.706 -1.149) 3.880 1.482 ( -0.000 5.310 6.112) 8.097 1.705 ( 0.000 0.027 -2.127) 2.127 1.952 ( 0.000 -2.699 0.485) 2.742 2.206 ( -0.000 -4.816 8.752) 9.989 2.448 ( 0.000 -3.734 -0.263) 3.744 2.675 ( 0.000 -7.629 -10.779) 13.206 2.889 ( -0.000 0.638 1.790) 1.901 3.192 ( 0.000 -12.734 7.263) 14.660 3.438 ( -0.000 4.143 3.779) 5.608 3.587 ( -0.000 12.609 -3.973) 13.220 3.615 ( 0.000 0.960 -3.523) 3.651 3.740 ( -0.000 0.744 2.080) 2.209 4.137 ( -0.000 0.068 0.091) 0.114 4.167 ( 0.000 -13.067 -0.058) 13.067 4.536 ( -0.000 13.931 -6.678) 15.448 5.908 ( -0.000 -1.633 4.713) 4.988 6.197 ( 0.000 -26.796 -0.236) 26.797 6.279 ( 0.000 -8.380 -1.608) 8.533 6.665 ( -0.000 23.544 0.375) 23.547 8.829 ( 0.000 -10.308 0.114) 10.309 15.032 ( -0.000 0.136 0.753) 0.765 15.728 ( 0.000 -13.283 0.750) 13.304 16.293 ( -0.000 16.952 -0.486) 16.959 16.439 ( 0.000 -0.794 0.120) 0.803 17.847 ( -0.000 2.950 -0.375) 2.974 18.180 ( 0.000 -14.470 -2.401) 14.668 18.194 ( -0.000 9.585 2.682) 9.953 18.562 ( 0.000 -0.034 -0.040) 0.053 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 14.636 -3.371 -1.803) 15.127 1.528 ( 4.321 0.198 -1.790) 4.681 1.579 ( 8.431 2.396 -0.078) 8.766 1.711 ( 2.488 -2.377 -2.508) 4.258 2.058 ( 9.696 -0.329 3.713) 10.388 2.109 ( 2.787 -7.427 7.281) 10.767 2.325 ( 0.161 -7.306 2.640) 7.770 2.515 ( -1.515 -6.384 -4.971) 8.232 2.880 ( -3.760 -1.276 1.499) 4.244 2.930 ( -1.409 -6.570 7.708) 10.225 3.493 ( -0.211 1.938 3.026) 3.600 3.631 ( -1.472 1.415 -3.614) 4.151 3.701 ( -2.097 0.882 -6.401) 6.793 3.778 ( 1.016 2.214 -2.697) 3.634 3.972 ( -1.638 -1.125 -0.788) 2.138 4.149 ( 2.130 -3.741 -2.040) 4.764 4.923 ( 0.827 22.515 -0.355) 22.533 5.765 ( -2.969 -8.669 3.742) 9.898 5.832 ( 12.328 -22.590 2.104) 25.821 6.028 ( 4.462 -20.005 -1.098) 20.526 7.232 ( 13.789 18.914 0.365) 23.410 8.481 ( -6.577 -17.827 1.745) 19.081 15.079 ( 4.455 0.393 0.490) 4.500 15.463 ( -1.204 -11.948 0.700) 12.028 16.476 ( 4.748 -0.255 -0.158) 4.757 16.563 ( -0.918 9.380 -1.137) 9.494 17.872 ( -2.552 1.420 -0.947) 3.070 17.929 ( -0.945 -6.933 -1.377) 7.132 18.369 ( -0.420 7.397 2.416) 7.793 18.554 ( -0.622 -0.442 0.764) 1.080 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 4.259 -4.259 -0.861) 6.084 1.601 ( 9.846 -9.846 -1.733) 14.031 1.651 ( 6.311 -6.311 -5.022) 10.241 1.771 ( 4.204 -4.204 1.601) 6.157 1.970 ( 7.286 -7.286 -2.739) 10.662 2.204 ( 1.291 -1.291 9.236) 9.415 2.329 ( 6.805 -6.805 1.485) 9.737 2.356 ( 6.388 -6.388 2.818) 9.463 2.775 ( -3.628 3.628 2.045) 5.523 2.890 ( -2.590 2.590 7.912) 8.718 3.515 ( -0.055 0.055 -4.216) 4.217 3.617 ( -2.696 2.696 0.524) 3.849 3.683 ( -0.762 0.762 -7.220) 7.300 3.795 ( -1.766 1.766 -0.365) 2.524 3.985 ( -0.231 0.231 -3.481) 3.497 4.117 ( 3.432 -3.432 -3.141) 5.781 5.271 ( -8.946 8.946 -1.102) 12.699 5.572 ( -7.910 7.910 7.235) 13.322 5.774 ( 24.984 -24.984 0.719) 35.340 5.784 ( 19.420 -19.420 0.036) 27.465 7.821 ( 2.259 -2.259 -2.722) 4.197 7.976 ( 4.530 -4.530 5.367) 8.358 15.203 ( 3.682 -3.682 -1.241) 5.353 15.254 ( 3.870 -3.870 2.253) 5.918 16.558 ( 1.130 -1.130 -1.539) 2.219 16.614 ( 0.612 -0.612 0.136) 0.877 17.828 ( 0.029 -0.029 -1.552) 1.553 17.885 ( -3.183 3.183 -0.390) 4.519 18.444 ( -2.035 2.035 -1.165) 3.104 18.536 ( -1.464 1.464 4.334) 4.803 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.000 -6.162 -8.383) 10.404 1.397 ( 0.000 -16.355 -6.727) 17.685 1.409 ( 0.000 0.833 -3.057) 3.169 1.555 ( -0.000 -0.365 2.335) 2.363 1.874 ( 0.000 -16.092 -0.914) 16.118 2.107 ( -0.000 4.512 7.458) 8.717 2.310 ( 0.000 -4.204 -2.651) 4.969 2.470 ( -0.000 -4.827 7.335) 8.780 2.979 ( -0.000 2.000 0.127) 2.004 3.003 ( -0.000 1.103 6.308) 6.403 3.331 ( 0.000 -7.592 -11.185) 13.518 3.625 ( 0.000 0.840 -0.904) 1.234 3.641 ( -0.000 3.495 -2.383) 4.230 3.853 ( -0.000 3.929 0.859) 4.021 3.865 ( 0.000 -0.209 -2.086) 2.096 4.078 ( 0.000 -2.188 -0.977) 2.396 5.132 ( 0.000 -17.469 -0.919) 17.493 5.147 ( 0.000 -25.184 0.595) 25.191 5.644 ( -0.000 10.487 7.395) 12.832 6.030 ( -0.000 1.179 3.703) 3.887 7.429 ( -0.000 13.861 0.562) 13.872 8.242 ( 0.000 -19.901 5.430) 20.628 15.038 ( 0.000 0.000 -1.129) 1.129 15.285 ( 0.000 -8.297 0.905) 8.346 16.415 ( -0.000 -0.764 0.916) 1.193 16.604 ( 0.000 -2.922 -1.269) 3.186 17.805 ( 0.000 -0.444 -1.358) 1.429 17.991 ( -0.000 9.479 -4.075) 10.318 18.542 ( 0.000 -0.641 -0.325) 0.718 18.611 ( -0.000 4.233 7.476) 8.591 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 10.516 -10.516 -8.449) 17.104 1.079 ( 10.286 -10.286 -8.871) 17.039 1.516 ( 2.149 -2.149 1.734) 3.499 1.546 ( 5.561 -5.561 -1.945) 8.101 1.629 ( 4.923 -4.923 -2.362) 7.351 2.238 ( 2.609 -2.609 -1.067) 3.841 2.269 ( 2.379 -2.379 8.522) 9.162 2.331 ( 2.478 -2.478 4.005) 5.321 2.987 ( -2.878 2.878 3.348) 5.270 3.049 ( 0.808 -0.808 2.061) 2.356 3.264 ( -0.022 0.022 -11.287) 11.287 3.579 ( -3.392 3.392 -5.091) 6.995 3.728 ( -0.662 0.662 1.111) 1.453 3.864 ( 1.318 -1.318 -1.285) 2.264 3.961 ( -0.032 0.032 -0.960) 0.961 3.981 ( -2.528 2.528 -0.378) 3.595 4.856 ( 18.828 -18.828 -0.606) 26.634 4.895 ( 17.376 -17.376 1.001) 24.594 5.923 ( -4.214 4.214 2.883) 6.620 5.940 ( -11.087 11.087 11.036) 19.174 7.730 ( 1.035 -1.035 -0.220) 1.480 7.871 ( 6.459 -6.459 5.505) 10.666 15.057 ( 1.711 -1.711 -2.738) 3.654 15.186 ( 1.758 -1.758 1.765) 3.049 16.453 ( 2.470 -2.470 0.389) 3.515 16.505 ( 4.108 -4.108 0.633) 5.844 17.811 ( -0.579 0.579 -1.790) 1.968 18.125 ( -10.047 10.047 -2.298) 14.394 18.500 ( -1.365 1.365 -0.485) 1.990 18.670 ( 1.330 -1.330 7.395) 7.630 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 0.000 0.000 -13.916) 13.916 0.576 ( 0.000 0.000 -13.916) 13.916 1.363 ( 0.000 0.000 -2.326) 2.326 1.363 ( 0.000 0.000 -2.326) 2.326 1.670 ( -0.000 -0.000 6.052) 6.052 1.745 ( 0.000 0.000 -35.568) 35.568 2.399 ( -0.000 -0.000 8.656) 8.656 2.399 ( -0.000 -0.000 8.656) 8.656 2.999 ( 0.000 0.000 -1.815) 1.815 2.999 ( 0.000 0.000 -1.815) 1.815 3.340 ( -0.000 -0.000 2.890) 2.890 3.696 ( 0.000 0.000 -2.815) 2.815 3.696 ( 0.000 0.000 -2.815) 2.815 3.705 ( -0.000 -0.000 4.795) 4.795 3.927 ( 0.000 0.000 -1.257) 1.257 4.166 ( -0.000 -0.000 1.475) 1.475 4.467 ( -0.000 -0.000 0.792) 0.792 4.467 ( -0.000 -0.000 0.792) 0.792 6.013 ( 0.000 0.000 -1.922) 1.922 6.568 ( -0.000 -0.000 17.343) 17.343 7.716 ( -0.000 -0.000 0.417) 0.417 7.716 ( -0.000 -0.000 0.417) 0.417 14.967 ( 0.000 0.000 -2.787) 2.787 15.178 ( -0.000 -0.000 0.871) 0.871 16.422 ( -0.000 -0.000 1.222) 1.222 16.422 ( -0.000 -0.000 1.222) 1.222 17.799 ( 0.000 0.000 -0.251) 0.251 18.518 ( 0.000 0.000 -0.445) 0.445 18.518 ( 0.000 0.000 -0.445) 0.445 18.646 ( -0.000 -0.000 7.253) 7.253 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 2.408 2.408 2.585) 4.275 1.782 ( 1.786 1.786 -2.975) 3.903 2.178 ( 3.458 3.458 0.520) 4.918 2.216 ( 0.798 0.798 -5.343) 5.461 2.399 ( -0.824 -0.824 -4.071) 4.235 2.402 ( -0.810 -0.810 2.478) 2.730 2.657 ( 6.792 6.792 0.619) 9.626 2.735 ( 0.812 0.812 1.083) 1.578 2.952 ( -0.777 -0.777 -7.693) 7.771 3.013 ( -0.824 -0.824 5.519) 5.640 3.385 ( 3.505 3.505 -1.883) 5.302 3.490 ( -0.370 -0.370 1.288) 1.391 3.586 ( -3.723 -3.723 -1.865) 5.585 3.636 ( -4.111 -4.111 5.305) 7.870 4.009 ( 4.796 4.796 -7.284) 9.953 4.027 ( 2.187 2.187 8.484) 9.031 4.704 ( -2.338 -2.338 5.376) 6.311 4.874 ( -8.874 -8.874 -4.557) 13.351 7.082 ( 12.317 12.317 -1.231) 17.462 7.380 ( 0.126 0.126 3.069) 3.074 7.789 ( 9.315 9.315 -3.159) 13.548 8.177 ( -7.474 -7.474 2.425) 10.844 15.565 ( 7.085 7.085 -2.858) 10.420 15.800 ( -2.620 -2.620 1.836) 4.135 16.143 ( 2.563 2.563 -2.777) 4.567 16.355 ( -5.822 -5.822 2.338) 8.559 17.921 ( 4.082 4.082 -1.509) 5.967 18.052 ( -1.168 -1.168 1.593) 2.295 18.243 ( 3.293 3.293 -1.713) 4.962 18.451 ( -5.727 -5.727 2.249) 8.405 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.000 9.749 0.000) 9.749 1.188 ( -0.000 12.725 0.000) 12.725 1.330 ( -0.000 0.307 0.000) 0.307 1.753 ( 0.000 -0.618 -0.000) 0.618 2.058 ( 0.000 -6.970 -0.000) 6.970 2.204 ( 0.000 -1.736 -0.000) 1.736 2.538 ( 0.000 -4.876 -0.000) 4.876 2.863 ( -0.000 7.208 0.000) 7.208 2.868 ( 0.000 -0.598 -0.000) 0.598 3.177 ( -0.000 20.025 0.000) 20.025 3.273 ( 0.000 -6.191 -0.000) 6.191 3.426 ( 0.000 -3.619 -0.000) 3.619 3.661 ( -0.000 0.809 0.000) 0.809 3.697 ( 0.000 -1.209 -0.000) 1.209 4.118 ( -0.000 1.538 0.000) 1.538 4.490 ( -0.000 4.043 0.000) 4.043 4.512 ( 0.000 -22.011 -0.000) 22.011 5.861 ( -0.000 1.894 0.000) 1.894 6.176 ( -0.000 25.691 0.000) 25.691 6.300 ( -0.000 7.420 0.000) 7.420 6.702 ( 0.000 -24.012 -0.000) 24.012 8.964 ( 0.000 -2.286 -0.000) 2.286 15.016 ( -0.000 0.717 0.000) 0.717 15.934 ( -0.000 18.275 0.000) 18.275 15.981 ( 0.000 -12.977 -0.000) 12.977 16.452 ( 0.000 -0.498 -0.000) 0.498 17.767 ( -0.000 5.433 0.000) 5.433 17.988 ( -0.000 7.969 0.000) 7.969 18.517 ( 0.000 -15.504 -0.000) 15.504 18.558 ( -0.000 0.498 0.000) 0.498 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 14.999 0.801 -0.000) 15.021 1.433 ( 2.785 8.984 0.000) 9.406 1.515 ( 13.373 3.108 -0.000) 13.729 1.755 ( 1.299 -0.042 -0.000) 1.299 2.085 ( 12.392 -3.768 -0.000) 12.952 2.112 ( 1.101 -6.894 -0.000) 6.981 2.444 ( -0.436 -4.837 -0.000) 4.856 2.708 ( -7.238 -2.609 0.000) 7.694 2.911 ( 0.103 -3.285 -0.000) 3.287 3.065 ( -0.843 -13.780 -0.000) 13.806 3.396 ( -0.763 2.057 0.000) 2.194 3.657 ( -3.107 0.150 0.000) 3.111 3.667 ( 2.587 16.301 0.000) 16.505 3.699 ( 2.169 3.967 0.000) 4.521 4.012 ( -7.051 -4.336 0.000) 8.278 4.255 ( 4.599 -8.967 -0.000) 10.078 4.622 ( 0.481 11.376 0.000) 11.387 5.769 ( -9.542 -1.725 0.000) 9.697 6.333 ( 5.452 -6.930 -0.000) 8.818 6.346 ( 14.121 -26.399 -0.000) 29.938 6.828 ( 15.780 21.344 0.000) 26.544 8.763 ( -6.646 -11.283 -0.000) 13.095 15.064 ( 4.119 0.426 -0.000) 4.141 15.704 ( -1.398 -13.328 -0.000) 13.401 16.293 ( -0.423 17.501 0.000) 17.506 16.488 ( 4.374 -0.479 -0.000) 4.400 17.825 ( -2.194 3.189 0.000) 3.870 18.174 ( -2.862 -13.496 -0.000) 13.796 18.176 ( 0.903 9.325 0.000) 9.368 18.571 ( 0.475 -1.852 -0.000) 1.912 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 4.471 2.313 -0.000) 5.034 1.651 ( 10.971 -4.183 -0.000) 11.742 1.776 ( 9.681 -2.379 -0.000) 9.969 1.803 ( 4.364 -1.499 -0.000) 4.614 2.078 ( 7.597 -2.576 -0.000) 8.022 2.263 ( 3.795 -10.051 -0.000) 10.744 2.360 ( 11.352 -1.395 -0.000) 11.437 2.560 ( 1.369 -6.784 -0.000) 6.921 2.755 ( -6.756 -2.517 0.000) 7.209 2.782 ( -3.447 -7.741 -0.000) 8.474 3.473 ( 0.327 5.249 0.000) 5.260 3.580 ( -5.142 0.254 0.000) 5.148 3.726 ( 0.092 2.477 0.000) 2.479 3.819 ( -4.759 -2.592 0.000) 5.419 4.020 ( 5.468 6.623 0.000) 8.589 4.181 ( 0.193 -5.296 -0.000) 5.300 4.981 ( 2.371 20.793 0.000) 20.928 5.439 ( -19.073 -2.475 0.000) 19.233 6.216 ( 22.912 -24.244 -0.000) 33.358 6.260 ( 16.497 -21.020 -0.000) 26.721 7.585 ( 21.129 17.393 -0.000) 27.367 8.278 ( -12.216 -18.730 -0.000) 22.362 15.200 ( 8.489 0.878 -0.000) 8.534 15.425 ( -1.469 -11.788 -0.000) 11.879 16.544 ( -1.563 8.818 0.000) 8.955 16.572 ( 2.293 0.894 -0.000) 2.461 17.834 ( -0.768 1.803 0.000) 1.960 17.920 ( -1.369 -7.357 -0.000) 7.483 18.363 ( 1.553 7.035 0.000) 7.205 18.503 ( -3.445 -2.031 0.000) 4.000 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.000 -3.102 -2.959) 4.287 1.434 ( -0.000 3.511 -2.717) 4.439 1.533 ( -0.000 0.095 0.542) 0.550 1.690 ( 0.000 -2.369 -2.595) 3.514 1.933 ( -0.000 0.486 3.677) 3.709 2.096 ( -0.000 -7.374 8.365) 11.151 2.325 ( 0.000 -8.090 2.349) 8.424 2.536 ( 0.000 -6.730 -5.764) 8.861 2.917 ( -0.000 2.193 1.318) 2.558 2.944 ( 0.000 -9.206 7.150) 11.656 3.495 ( -0.000 1.328 3.798) 4.024 3.645 ( 0.000 2.128 -3.483) 4.082 3.721 ( 0.000 1.734 -11.342) 11.474 3.767 ( -0.000 2.045 2.074) 2.912 3.994 ( 0.000 -4.952 -2.038) 5.355 4.126 ( 0.000 -1.192 -0.265) 1.221 4.913 ( -0.000 22.373 -0.466) 22.378 5.662 ( 0.000 -27.498 0.042) 27.498 5.790 ( 0.000 -15.037 5.001) 15.847 6.034 ( 0.000 -10.543 -0.100) 10.543 7.090 ( -0.000 19.521 0.398) 19.525 8.547 ( 0.000 -17.789 1.756) 17.875 15.035 ( -0.000 0.318 0.464) 0.563 15.477 ( 0.000 -11.831 0.383) 11.838 16.420 ( 0.000 -1.049 0.361) 1.110 16.574 ( -0.000 9.705 -1.251) 9.785 17.899 ( 0.000 -0.600 -1.338) 1.466 17.941 ( 0.000 -4.782 -1.242) 4.941 18.375 ( -0.000 7.978 3.603) 8.754 18.558 ( 0.000 -0.430 -0.125) 0.448 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 14.135 -3.741 -3.506) 15.037 1.481 ( 2.464 -8.427 -1.459) 8.901 1.570 ( 5.309 -2.609 -4.014) 7.149 1.646 ( 5.017 -1.798 -4.750) 7.139 1.900 ( 1.122 -11.357 -1.550) 11.518 2.075 ( 10.212 1.393 6.257) 12.057 2.227 ( 0.784 -2.591 10.361) 10.709 2.335 ( -0.888 -11.785 2.539) 12.088 2.860 ( -3.742 3.045 2.236) 5.318 2.944 ( -2.437 2.709 4.015) 5.422 3.506 ( 0.537 -0.084 -5.213) 5.241 3.671 ( -2.485 2.566 -1.963) 4.076 3.700 ( -1.063 -0.430 -6.515) 6.615 3.824 ( -0.575 3.064 0.416) 3.146 3.964 ( 2.340 -0.122 -2.383) 3.342 4.081 ( -0.177 -3.686 -1.899) 4.150 5.251 ( 7.561 -7.012 -1.427) 10.410 5.328 ( 16.812 -21.864 -1.054) 27.600 5.522 ( 5.575 -2.211 6.790) 9.059 5.825 ( -11.091 -2.324 4.477) 12.184 7.554 ( 12.892 13.657 0.395) 18.785 8.104 ( -6.595 -19.431 2.271) 20.644 15.093 ( 4.411 1.091 -0.214) 4.549 15.261 ( -1.354 -8.361 0.446) 8.482 16.469 ( 6.022 -0.348 -0.086) 6.032 16.613 ( -0.564 -4.048 -0.297) 4.098 17.842 ( -0.734 0.545 -2.650) 2.804 17.969 ( -4.335 5.662 0.770) 7.172 18.474 ( -1.531 3.175 0.765) 3.607 18.554 ( -0.048 0.582 2.687) 2.750 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 -4.032 -10.936) 11.656 1.041 ( 0.000 -17.577 -9.339) 19.903 1.419 ( 0.000 0.283 -3.482) 3.494 1.526 ( 0.000 -5.257 1.067) 5.364 1.607 ( 0.000 -7.562 -1.256) 7.665 2.181 ( -0.000 2.787 9.460) 9.862 2.238 ( 0.000 -2.714 -4.978) 5.669 2.332 ( 0.000 -7.620 5.855) 9.609 3.015 ( -0.000 1.469 -0.867) 1.706 3.038 ( -0.000 0.225 2.767) 2.776 3.282 ( 0.000 3.486 -10.194) 10.774 3.642 ( 0.000 0.881 -1.312) 1.581 3.713 ( -0.000 3.479 -2.653) 4.375 3.826 ( 0.000 -3.934 -1.232) 4.123 3.940 ( -0.000 3.590 -0.016) 3.590 4.055 ( -0.000 1.524 0.020) 1.525 4.668 ( 0.000 -21.000 -0.015) 21.000 4.697 ( 0.000 -19.947 0.984) 19.971 5.938 ( -0.000 10.287 5.122) 11.492 6.090 ( -0.000 6.622 11.315) 13.110 7.637 ( -0.000 7.204 0.438) 7.217 7.878 ( 0.000 -15.626 3.240) 15.958 15.035 ( 0.000 -0.539 -2.590) 2.646 15.177 ( 0.000 -2.653 1.103) 2.873 16.402 ( -0.000 -0.479 1.119) 1.218 16.481 ( 0.000 -7.278 0.656) 7.308 17.817 ( 0.000 0.853 -2.227) 2.385 18.240 ( -0.000 14.526 -0.282) 14.529 18.531 ( 0.000 -0.425 -0.397) 0.581 18.632 ( -0.000 -2.481 6.979) 7.407 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -0.000 2.133 0.000) 2.133 1.367 ( -0.000 4.337 0.000) 4.337 1.407 ( -0.000 9.213 0.000) 9.213 1.744 ( 0.000 -0.327 -0.000) 0.327 1.948 ( 0.000 -4.195 -0.000) 4.195 2.102 ( 0.000 -7.094 -0.000) 7.094 2.448 ( 0.000 -4.713 -0.000) 4.713 2.823 ( 0.000 -7.315 -0.000) 7.315 2.869 ( -0.000 0.810 0.000) 0.810 3.073 ( 0.000 -13.372 -0.000) 13.372 3.406 ( -0.000 1.589 0.000) 1.589 3.634 ( -0.000 20.134 0.000) 20.134 3.681 ( -0.000 1.311 0.000) 1.311 3.690 ( -0.000 0.417 0.000) 0.417 4.136 ( -0.000 0.258 0.000) 0.258 4.156 ( 0.000 -13.817 -0.000) 13.817 4.619 ( -0.000 10.470 0.000) 10.470 5.855 ( 0.000 -2.264 -0.000) 2.264 6.200 ( 0.000 -26.920 -0.000) 26.920 6.294 ( 0.000 -8.382 -0.000) 8.382 6.661 ( -0.000 23.504 0.000) 23.504 8.829 ( 0.000 -11.456 -0.000) 11.456 15.024 ( -0.000 0.224 0.000) 0.224 15.720 ( 0.000 -13.339 -0.000) 13.339 16.298 ( -0.000 18.003 0.000) 18.003 16.437 ( 0.000 -0.929 -0.000) 0.929 17.850 ( -0.000 3.491 0.000) 3.491 18.167 ( -0.000 9.547 0.000) 9.547 18.206 ( 0.000 -15.604 -0.000) 15.604 18.563 ( -0.000 0.014 0.000) 0.014 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 13.680 -2.467 -0.000) 13.900 1.554 ( 2.426 2.842 0.000) 3.737 1.581 ( 9.801 2.895 -0.000) 10.220 1.747 ( 1.498 -1.028 -0.000) 1.817 1.991 ( 2.038 -4.743 -0.000) 5.163 2.031 ( 12.659 -2.032 -0.000) 12.821 2.304 ( -0.001 -10.704 -0.000) 10.704 2.583 ( -2.579 -10.947 -0.000) 11.247 2.834 ( -1.806 -6.441 -0.000) 6.690 2.866 ( -3.908 0.170 0.000) 3.912 3.464 ( 0.443 4.275 0.000) 4.298 3.670 ( -3.735 0.992 0.000) 3.865 3.722 ( 0.354 2.153 0.000) 2.182 3.909 ( -4.013 -5.101 -0.000) 6.490 3.928 ( 3.560 6.866 0.000) 7.734 4.155 ( 1.969 -3.193 -0.000) 3.751 4.944 ( 1.281 20.704 0.000) 20.743 5.707 ( -6.275 -5.859 0.000) 8.585 5.821 ( 15.547 -26.769 -0.000) 30.956 6.039 ( 4.417 -20.344 -0.000) 20.817 7.228 ( 13.894 18.849 0.000) 23.416 8.465 ( -6.601 -18.393 -0.000) 19.542 15.073 ( 4.409 0.631 -0.000) 4.454 15.456 ( -1.501 -11.651 -0.000) 11.747 16.478 ( 5.442 -0.465 -0.000) 5.461 16.573 ( -1.223 9.409 0.000) 9.488 17.883 ( -2.948 2.850 0.000) 4.100 17.941 ( -0.783 -8.522 -0.000) 8.558 18.344 ( 0.513 7.524 0.000) 7.542 18.547 ( -1.269 -0.894 0.000) 1.553 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 5.146 -8.363 0.000) 9.819 1.568 ( 8.363 -5.146 0.000) 9.819 1.732 ( 2.519 -3.961 0.000) 4.694 1.732 ( 3.961 -2.519 0.000) 4.694 2.049 ( 2.516 -7.457 0.000) 7.870 2.049 ( 7.457 -2.516 0.000) 7.870 2.319 ( 1.888 -15.126 -0.000) 15.244 2.319 ( 15.126 -1.888 -0.000) 15.244 2.782 ( -4.620 3.775 0.000) 5.966 2.782 ( -3.775 4.620 0.000) 5.966 3.579 ( -4.803 0.050 0.000) 4.803 3.579 ( -0.050 4.803 0.000) 4.803 3.783 ( -2.535 -0.391 0.000) 2.565 3.783 ( 0.391 2.535 0.000) 2.565 4.085 ( 0.445 -3.328 0.000) 3.357 4.085 ( 3.328 -0.445 0.000) 3.357 5.388 ( -15.375 -0.034 0.000) 15.375 5.388 ( 0.034 15.375 0.000) 15.375 5.778 ( 18.724 -25.772 -0.000) 31.856 5.778 ( 25.772 -18.724 -0.000) 31.856 7.886 ( -12.530 -19.538 0.000) 23.211 7.886 ( 19.538 12.530 0.000) 23.211 15.223 ( -1.419 -8.491 -0.000) 8.609 15.223 ( 8.491 1.419 -0.000) 8.609 16.593 ( -0.784 -3.083 0.000) 3.181 16.593 ( 3.083 0.784 0.000) 3.181 17.866 ( -1.602 1.566 0.000) 2.240 17.866 ( -1.566 1.602 0.000) 2.240 18.474 ( -3.693 -0.397 0.000) 3.714 18.474 ( 0.397 3.693 0.000) 3.714 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 0.000 -3.625 -5.034) 6.204 1.459 ( 0.000 -9.788 -1.321) 9.876 1.484 ( 0.000 1.711 -4.307) 4.634 1.613 ( 0.000 -3.477 -6.407) 7.290 1.893 ( 0.000 -11.776 -0.970) 11.816 1.959 ( -0.000 1.795 6.905) 7.134 2.222 ( -0.000 -2.146 10.362) 10.582 2.350 ( 0.000 -12.023 3.211) 12.444 2.898 ( -0.000 3.242 3.822) 5.012 2.971 ( -0.000 3.088 0.484) 3.126 3.501 ( 0.000 -0.020 -4.179) 4.179 3.699 ( 0.000 3.368 -3.222) 4.661 3.714 ( 0.000 -1.201 -7.846) 7.938 3.823 ( -0.000 3.937 2.033) 4.431 3.930 ( 0.000 -2.697 -2.563) 3.721 4.094 ( 0.000 -1.983 -0.563) 2.061 5.137 ( 0.000 -25.616 0.370) 25.618 5.172 ( 0.000 -16.843 -3.580) 17.219 5.480 ( -0.000 7.958 8.303) 11.501 5.942 ( -0.000 -1.749 4.405) 4.740 7.420 ( -0.000 13.973 0.335) 13.977 8.170 ( 0.000 -19.436 2.102) 19.549 15.050 ( -0.000 1.216 -0.148) 1.225 15.278 ( 0.000 -8.269 0.027) 8.269 16.400 ( 0.000 -0.987 0.554) 1.132 16.620 ( 0.000 -4.664 -0.499) 4.691 17.849 ( 0.000 0.947 -2.982) 3.128 18.017 ( -0.000 6.765 1.212) 6.873 18.497 ( -0.000 4.251 3.761) 5.676 18.547 ( 0.000 -0.563 -0.192) 0.595 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 7.939 -7.939 -4.714) 12.176 1.222 ( 8.440 -8.440 -4.852) 12.885 1.547 ( 1.080 -1.080 -5.284) 5.500 1.603 ( 3.992 -3.992 -3.558) 6.673 1.725 ( 4.876 -4.876 -7.144) 9.929 2.103 ( 4.446 -4.446 7.572) 9.842 2.105 ( 4.590 -4.590 7.989) 10.294 2.208 ( -0.009 0.009 11.512) 11.512 2.949 ( -4.471 4.471 0.448) 6.338 2.997 ( -2.420 2.420 2.532) 4.257 3.510 ( -0.687 0.687 -10.729) 10.773 3.693 ( -0.129 0.129 -2.184) 2.191 3.728 ( -2.694 2.694 -3.741) 5.340 3.875 ( -0.712 0.712 0.675) 1.212 3.981 ( 0.093 -0.093 -1.146) 1.154 4.003 ( 1.048 -1.048 -1.405) 2.042 4.869 ( 19.309 -19.309 -0.633) 27.314 4.882 ( 17.941 -17.941 0.278) 25.374 5.749 ( -7.525 7.525 6.452) 12.445 5.827 ( -4.728 4.728 6.216) 9.129 7.738 ( 1.735 -1.735 -0.622) 2.531 7.794 ( 4.167 -4.167 2.622) 6.450 15.104 ( 1.435 -1.435 -1.852) 2.747 15.156 ( 1.189 -1.189 1.279) 2.112 16.453 ( 3.243 -3.243 -0.355) 4.601 16.487 ( 4.506 -4.506 1.040) 6.456 17.874 ( -1.708 1.708 -4.602) 5.197 18.101 ( -6.602 6.602 4.271) 10.267 18.509 ( -1.212 1.212 -0.532) 1.795 18.563 ( 0.311 -0.311 3.328) 3.357 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 0.000 -12.002) 12.002 0.837 ( 0.000 0.000 -12.002) 12.002 1.422 ( 0.000 0.000 -3.611) 3.611 1.422 ( 0.000 0.000 -3.611) 3.611 1.571 ( -0.000 -0.000 2.314) 2.314 2.209 ( -0.000 -0.000 10.208) 10.208 2.209 ( -0.000 -0.000 10.208) 10.208 2.245 ( 0.000 0.000 -11.728) 11.728 3.030 ( 0.000 0.000 -1.305) 1.305 3.030 ( 0.000 0.000 -1.305) 1.305 3.357 ( 0.000 0.000 -6.671) 6.671 3.659 ( 0.000 0.000 -0.166) 0.166 3.753 ( 0.000 0.000 -2.700) 2.700 3.753 ( 0.000 0.000 -2.700) 2.700 3.958 ( 0.000 0.000 -1.774) 1.774 4.131 ( -0.000 -0.000 1.992) 1.992 4.449 ( -0.000 -0.000 0.942) 0.942 4.449 ( -0.000 -0.000 0.942) 0.942 6.009 ( -0.000 -0.000 2.495) 2.495 6.204 ( -0.000 -0.000 17.858) 17.858 7.708 ( -0.000 -0.000 0.383) 0.383 7.708 ( -0.000 -0.000 0.383) 0.383 15.026 ( 0.000 0.000 -2.957) 2.957 15.159 ( -0.000 -0.000 0.956) 0.956 16.397 ( -0.000 -0.000 1.189) 1.189 16.397 ( -0.000 -0.000 1.189) 1.189 17.826 ( 0.000 0.000 -2.710) 2.710 18.475 ( -0.000 -0.000 9.678) 9.678 18.527 ( 0.000 0.000 -0.422) 0.422 18.527 ( 0.000 0.000 -0.422) 0.422 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.000 -1.960 -0.000) 1.960 1.467 ( -0.000 4.821 0.000) 4.821 1.531 ( -0.000 2.839 0.000) 2.839 1.735 ( 0.000 -0.784 -0.000) 0.784 1.891 ( 0.000 -1.710 -0.000) 1.710 1.974 ( 0.000 -5.230 -0.000) 5.230 2.305 ( 0.000 -11.198 -0.000) 11.198 2.617 ( 0.000 -13.335 -0.000) 13.335 2.852 ( 0.000 -5.951 -0.000) 5.951 2.902 ( -0.000 2.583 0.000) 2.583 3.459 ( -0.000 3.401 0.000) 3.401 3.710 ( -0.000 1.606 0.000) 1.606 3.716 ( -0.000 2.473 0.000) 2.473 3.892 ( -0.000 6.513 0.000) 6.513 3.954 ( 0.000 -7.636 -0.000) 7.636 4.128 ( 0.000 -1.005 -0.000) 1.005 4.932 ( -0.000 20.692 0.000) 20.692 5.661 ( 0.000 -27.665 -0.000) 27.665 5.731 ( 0.000 -14.051 -0.000) 14.051 6.034 ( 0.000 -13.455 -0.000) 13.455 7.085 ( -0.000 19.537 0.000) 19.537 8.530 ( 0.000 -18.323 -0.000) 18.323 15.030 ( -0.000 0.535 0.000) 0.535 15.473 ( 0.000 -11.519 -0.000) 11.519 16.416 ( 0.000 -1.166 -0.000) 1.166 16.586 ( -0.000 9.637 0.000) 9.637 17.916 ( -0.000 3.350 0.000) 3.350 17.949 ( 0.000 -9.046 -0.000) 9.046 18.340 ( -0.000 7.704 0.000) 7.704 18.559 ( 0.000 -0.390 -0.000) 0.390 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 12.813 -2.908 -0.000) 13.139 1.503 ( 2.434 -8.981 -0.000) 9.305 1.623 ( 6.415 1.453 -0.000) 6.578 1.712 ( 0.424 -2.405 -0.000) 2.442 1.935 ( 2.961 -1.201 -0.000) 3.195 1.994 ( 8.803 -2.047 -0.000) 9.038 2.079 ( 3.771 -8.956 -0.000) 9.717 2.309 ( -0.578 -15.821 -0.000) 15.832 2.837 ( -2.166 4.859 0.000) 5.320 2.904 ( -5.678 2.899 0.000) 6.375 3.554 ( 1.642 4.882 0.000) 5.150 3.684 ( -5.038 -0.103 0.000) 5.039 3.778 ( -0.402 3.525 0.000) 3.548 3.832 ( -1.207 -2.312 -0.000) 2.608 3.990 ( 4.528 0.674 -0.000) 4.578 4.092 ( -0.290 -3.552 -0.000) 3.564 5.284 ( 12.000 -14.976 -0.000) 19.190 5.378 ( 11.988 -27.012 -0.000) 29.553 5.397 ( 6.703 11.363 0.000) 13.193 5.773 ( -11.004 -5.066 0.000) 12.114 7.550 ( 13.022 13.702 0.000) 18.903 8.082 ( -6.880 -19.391 -0.000) 20.575 15.094 ( 4.469 1.604 -0.000) 4.748 15.258 ( -1.761 -8.379 -0.000) 8.562 16.471 ( 6.814 -0.311 -0.000) 6.821 16.615 ( -0.937 -4.709 -0.000) 4.801 17.888 ( -0.859 2.866 0.000) 2.992 17.938 ( -4.060 2.778 0.000) 4.920 18.463 ( 0.273 4.540 0.000) 4.548 18.533 ( -1.789 -0.626 0.000) 1.895 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.000 -2.435 -6.590) 7.026 1.191 ( 0.000 -13.900 -5.223) 14.849 1.506 ( 0.000 0.652 -5.192) 5.233 1.566 ( 0.000 -2.851 -5.487) 6.184 1.692 ( 0.000 -7.310 -7.237) 10.286 1.991 ( -0.000 1.302 9.047) 9.141 2.117 ( 0.000 -10.202 8.173) 13.072 2.211 ( -0.000 0.196 11.763) 11.765 2.994 ( -0.000 5.055 1.267) 5.211 3.027 ( -0.000 2.288 -0.360) 2.316 3.523 ( 0.000 2.644 -10.594) 10.919 3.697 ( 0.000 -0.444 -3.429) 3.457 3.765 ( -0.000 2.942 -2.326) 3.751 3.863 ( 0.000 -4.282 -2.001) 4.726 3.929 ( -0.000 6.554 0.951) 6.622 4.058 ( 0.000 -1.011 -0.273) 1.048 4.673 ( 0.000 -22.727 -0.458) 22.731 4.680 ( 0.000 -20.173 0.644) 20.184 5.780 ( -0.000 13.308 7.592) 15.322 5.923 ( -0.000 -0.440 6.244) 6.260 7.630 ( -0.000 7.292 0.255) 7.297 7.838 ( 0.000 -13.136 1.098) 13.181 15.076 ( 0.000 0.990 -1.424) 1.734 15.161 ( 0.000 -3.345 0.504) 3.383 16.384 ( -0.000 -0.596 0.677) 0.902 16.469 ( 0.000 -8.197 0.411) 8.207 17.892 ( 0.000 2.176 -5.317) 5.745 18.175 ( -0.000 8.175 6.272) 10.304 18.538 ( 0.000 -0.384 -0.235) 0.450 18.540 ( -0.000 0.337 2.298) 2.323 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 -2.622 -0.000) 2.622 1.479 ( 0.000 -8.850 -0.000) 8.850 1.543 ( -0.000 2.884 0.000) 2.884 1.709 ( 0.000 -1.854 -0.000) 1.854 1.874 ( 0.000 -0.220 -0.000) 0.220 1.910 ( 0.000 -1.443 -0.000) 1.443 2.064 ( 0.000 -10.482 -0.000) 10.482 2.319 ( 0.000 -16.387 -0.000) 16.387 2.859 ( -0.000 4.893 0.000) 4.893 2.965 ( -0.000 3.596 0.000) 3.596 3.533 ( -0.000 4.249 0.000) 4.249 3.749 ( -0.000 2.257 0.000) 2.257 3.786 ( -0.000 4.893 0.000) 4.893 3.830 ( 0.000 -5.381 -0.000) 5.381 3.937 ( 0.000 -0.824 -0.000) 0.824 4.099 ( 0.000 -1.863 -0.000) 1.863 5.133 ( 0.000 -25.787 -0.000) 25.787 5.247 ( 0.000 -30.871 -0.000) 30.871 5.359 ( -0.000 21.137 0.000) 21.137 5.891 ( 0.000 -3.362 -0.000) 3.362 7.416 ( -0.000 14.018 0.000) 14.018 8.150 ( 0.000 -19.224 -0.000) 19.224 15.050 ( -0.000 1.639 0.000) 1.639 15.278 ( 0.000 -8.195 -0.000) 8.195 16.394 ( 0.000 -1.071 -0.000) 1.071 16.625 ( 0.000 -5.213 -0.000) 5.213 17.897 ( -0.000 3.379 0.000) 3.379 17.983 ( -0.000 3.442 0.000) 3.442 18.461 ( -0.000 4.582 0.000) 4.582 18.549 ( 0.000 -0.534 -0.000) 0.534 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 1.966 -12.288 -0.000) 12.445 1.263 ( 12.288 -1.966 -0.000) 12.445 1.643 ( -0.306 -4.260 0.000) 4.271 1.643 ( 4.260 0.306 0.000) 4.271 1.930 ( 1.140 -1.513 0.000) 1.895 1.930 ( 1.513 -1.140 0.000) 1.895 2.014 ( 0.103 -12.595 -0.000) 12.595 2.014 ( 12.595 -0.103 -0.000) 12.595 2.959 ( -5.925 2.623 0.000) 6.479 2.959 ( -2.623 5.925 0.000) 6.479 3.656 ( -4.208 -0.910 0.000) 4.306 3.656 ( 0.910 4.208 0.000) 4.306 3.831 ( -1.243 0.890 0.000) 1.529 3.831 ( -0.890 1.243 0.000) 1.529 4.007 ( -2.487 -5.036 0.000) 5.616 4.007 ( 5.036 2.487 0.000) 5.616 4.879 ( 17.843 -20.157 -0.000) 26.920 4.879 ( 20.157 -17.843 -0.000) 26.920 5.719 ( -12.211 -0.860 0.000) 12.241 5.719 ( 0.860 12.211 0.000) 12.241 7.756 ( -7.112 -12.529 -0.000) 14.407 7.756 ( 12.529 7.112 -0.000) 14.407 15.133 ( -1.828 -4.109 0.000) 4.497 15.133 ( 4.109 1.828 0.000) 4.497 16.466 ( 0.233 -7.922 -0.000) 7.926 16.466 ( 7.922 -0.233 -0.000) 7.926 17.987 ( -4.023 3.201 0.000) 5.141 17.987 ( -3.201 4.023 0.000) 5.141 18.524 ( -1.503 0.015 0.000) 1.503 18.524 ( -0.015 1.503 0.000) 1.503 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 0.000 -7.179) 7.179 1.034 ( 0.000 0.000 -7.179) 7.179 1.512 ( 0.000 0.000 -5.457) 5.457 1.512 ( 0.000 0.000 -5.457) 5.457 1.635 ( 0.000 0.000 -9.273) 9.273 2.004 ( -0.000 -0.000 9.775) 9.775 2.004 ( -0.000 -0.000 9.775) 9.775 2.215 ( -0.000 -0.000 11.474) 11.474 3.050 ( 0.000 0.000 -0.714) 0.714 3.050 ( 0.000 0.000 -0.714) 0.714 3.572 ( 0.000 0.000 -11.347) 11.347 3.694 ( 0.000 0.000 -2.540) 2.540 3.797 ( 0.000 0.000 -1.618) 1.618 3.797 ( 0.000 0.000 -1.618) 1.618 3.997 ( 0.000 0.000 -2.150) 2.150 4.088 ( -0.000 -0.000 2.284) 2.284 4.433 ( -0.000 -0.000 0.663) 0.663 4.433 ( -0.000 -0.000 0.663) 0.663 5.915 ( -0.000 -0.000 9.783) 9.783 5.922 ( -0.000 -0.000 5.475) 5.475 7.702 ( -0.000 -0.000 0.220) 0.220 7.702 ( -0.000 -0.000 0.220) 0.220 15.079 ( 0.000 0.000 -2.283) 2.283 15.140 ( -0.000 -0.000 1.036) 1.036 16.378 ( -0.000 -0.000 0.719) 0.719 16.378 ( -0.000 -0.000 0.719) 0.719 17.915 ( 0.000 0.000 -6.224) 6.224 18.271 ( -0.000 -0.000 10.483) 10.483 18.534 ( 0.000 0.000 -0.249) 0.249 18.534 ( 0.000 0.000 -0.249) 0.249 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 0.000 -1.834 -0.000) 1.834 1.243 ( 0.000 -12.169 -0.000) 12.169 1.582 ( -0.000 1.253 0.000) 1.253 1.649 ( 0.000 -4.162 -0.000) 4.162 1.876 ( -0.000 0.206 0.000) 0.206 1.904 ( -0.000 0.415 0.000) 0.415 1.936 ( 0.000 -3.138 -0.000) 3.138 2.017 ( 0.000 -12.920 -0.000) 12.920 2.983 ( -0.000 6.457 0.000) 6.457 3.030 ( -0.000 2.653 0.000) 2.653 3.629 ( -0.000 5.428 0.000) 5.428 3.744 ( 0.000 -3.208 -0.000) 3.208 3.792 ( -0.000 1.935 0.000) 1.935 3.884 ( 0.000 -4.162 -0.000) 4.162 3.915 ( -0.000 8.213 0.000) 8.213 4.062 ( 0.000 -1.749 -0.000) 1.749 4.674 ( 0.000 -20.280 -0.000) 20.280 4.679 ( 0.000 -23.841 -0.000) 23.841 5.705 ( -0.000 13.033 0.000) 13.033 5.849 ( 0.000 -1.245 -0.000) 1.245 7.627 ( -0.000 7.327 0.000) 7.327 7.827 ( 0.000 -12.494 -0.000) 12.494 15.090 ( -0.000 2.142 0.000) 2.142 15.156 ( 0.000 -4.170 -0.000) 4.170 16.377 ( 0.000 -0.640 -0.000) 0.640 16.465 ( 0.000 -8.525 -0.000) 8.525 18.008 ( -0.000 5.806 0.000) 5.806 18.044 ( -0.000 2.530 0.000) 2.530 18.521 ( -0.000 1.721 0.000) 1.721 18.540 ( 0.000 -0.369 -0.000) 0.369 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 0.000 -0.000) 0.000 1.107 ( 0.000 0.000 -0.000) 0.000 1.594 ( 0.000 0.000 -0.000) 0.000 1.594 ( 0.000 0.000 -0.000) 0.000 1.878 ( 0.000 0.000 -0.000) 0.000 1.878 ( 0.000 0.000 -0.000) 0.000 1.910 ( 0.000 0.000 -16.690) 16.690 1.910 ( -0.000 -0.000 16.690) 16.690 3.058 ( 0.000 0.000 -0.000) 0.000 3.058 ( 0.000 0.000 -0.000) 0.000 3.712 ( 0.000 0.000 -2.189) 2.189 3.712 ( -0.000 -0.000 2.189) 2.189 3.814 ( 0.000 0.000 -0.000) 0.000 3.814 ( 0.000 0.000 -0.000) 0.000 4.042 ( 0.000 0.000 -2.332) 2.332 4.042 ( -0.000 -0.000 2.332) 2.332 4.426 ( 0.000 0.000 -0.000) 0.000 4.426 ( 0.000 0.000 -0.000) 0.000 5.837 ( 0.000 0.000 -1.505) 1.505 5.837 ( -0.000 -0.000 1.505) 1.505 7.699 ( 0.000 0.000 -0.000) 0.000 7.699 ( 0.000 0.000 -0.000) 0.000 15.116 ( 0.000 0.000 -1.460) 1.460 15.116 ( -0.000 -0.000 1.460) 1.460 16.370 ( 0.000 0.000 -0.000) 0.000 16.370 ( 0.000 0.000 -0.000) 0.000 18.071 ( 0.000 0.000 -9.238) 9.238 18.071 ( -0.000 -0.000 9.238) 9.238 18.536 ( 0.000 0.000 -0.000) 0.000 18.536 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/24300 10.0 386.020 386.020 226.412 0.000 -0.000 -0.000 3/24300 20.0 97.748 97.748 56.317 0.000 -0.000 -0.000 3/24300 30.0 48.434 48.434 25.810 0.000 -0.000 -0.000 3/24300 40.0 30.536 30.536 15.810 0.000 -0.000 -0.000 3/24300 50.0 21.816 21.816 11.202 0.000 -0.000 -0.000 3/24300 60.0 16.865 16.865 8.631 0.000 -0.000 -0.000 3/24300 70.0 13.746 13.746 7.014 0.000 -0.000 -0.000 3/24300 80.0 11.623 11.623 5.911 0.000 -0.000 -0.000 3/24300 90.0 10.089 10.089 5.113 0.000 -0.000 -0.000 3/24300 100.0 8.929 8.929 4.509 0.000 -0.000 -0.000 3/24300 110.0 8.019 8.019 4.036 0.000 -0.000 -0.000 3/24300 120.0 7.285 7.285 3.656 0.000 -0.000 -0.000 3/24300 130.0 6.679 6.679 3.343 0.000 -0.000 -0.000 3/24300 140.0 6.171 6.171 3.081 0.000 -0.000 -0.000 3/24300 150.0 5.737 5.737 2.859 0.000 -0.000 -0.000 3/24300 160.0 5.362 5.362 2.668 0.000 -0.000 -0.000 3/24300 170.0 5.034 5.034 2.501 0.000 -0.000 -0.000 3/24300 180.0 4.746 4.746 2.355 0.000 -0.000 -0.000 3/24300 190.0 4.489 4.489 2.225 0.000 -0.000 -0.000 3/24300 200.0 4.260 4.260 2.109 0.000 -0.000 -0.000 3/24300 210.0 4.053 4.053 2.005 0.000 -0.000 -0.000 3/24300 220.0 3.866 3.866 1.911 0.000 -0.000 -0.000 3/24300 230.0 3.696 3.696 1.826 0.000 -0.000 -0.000 3/24300 240.0 3.540 3.540 1.748 0.000 -0.000 -0.000 3/24300 250.0 3.397 3.397 1.677 0.000 -0.000 -0.000 3/24300 260.0 3.266 3.266 1.611 0.000 -0.000 -0.000 3/24300 270.0 3.144 3.144 1.551 0.000 -0.000 -0.000 3/24300 280.0 3.031 3.031 1.495 0.000 -0.000 -0.000 3/24300 290.0 2.927 2.927 1.443 0.000 -0.000 -0.000 3/24300 300.0 2.829 2.829 1.394 0.000 -0.000 -0.000 3/24300 310.0 2.737 2.737 1.349 0.000 -0.000 -0.000 3/24300 320.0 2.652 2.652 1.306 0.000 -0.000 -0.000 3/24300 330.0 2.571 2.571 1.267 0.000 -0.000 -0.000 3/24300 340.0 2.496 2.496 1.229 0.000 -0.000 -0.000 3/24300 350.0 2.425 2.425 1.194 0.000 -0.000 -0.000 3/24300 360.0 2.357 2.357 1.161 0.000 -0.000 -0.000 3/24300 370.0 2.294 2.294 1.129 0.000 -0.000 -0.000 3/24300 380.0 2.234 2.234 1.099 0.000 -0.000 -0.000 3/24300 390.0 2.176 2.176 1.071 0.000 -0.000 -0.000 3/24300 400.0 2.122 2.122 1.044 0.000 -0.000 -0.000 3/24300 410.0 2.070 2.070 1.019 0.000 -0.000 -0.000 3/24300 420.0 2.021 2.021 0.995 0.000 -0.000 -0.000 3/24300 430.0 1.974 1.974 0.971 0.000 -0.000 -0.000 3/24300 440.0 1.930 1.930 0.949 0.000 -0.000 -0.000 3/24300 450.0 1.887 1.887 0.928 0.000 -0.000 -0.000 3/24300 460.0 1.846 1.846 0.908 0.000 -0.000 -0.000 3/24300 470.0 1.807 1.807 0.889 0.000 -0.000 -0.000 3/24300 480.0 1.769 1.769 0.870 0.000 -0.000 -0.000 3/24300 490.0 1.733 1.733 0.853 0.000 -0.000 -0.000 3/24300 500.0 1.699 1.699 0.836 0.000 -0.000 -0.000 3/24300 510.0 1.666 1.666 0.819 0.000 -0.000 -0.000 3/24300 520.0 1.634 1.634 0.803 0.000 -0.000 -0.000 3/24300 530.0 1.603 1.603 0.788 0.000 -0.000 -0.000 3/24300 540.0 1.574 1.574 0.774 0.000 -0.000 -0.000 3/24300 550.0 1.545 1.545 0.760 0.000 -0.000 -0.000 3/24300 560.0 1.518 1.518 0.746 0.000 -0.000 -0.000 3/24300 570.0 1.491 1.491 0.733 0.000 -0.000 -0.000 3/24300 580.0 1.465 1.465 0.721 0.000 -0.000 -0.000 3/24300 590.0 1.441 1.441 0.708 0.000 -0.000 -0.000 3/24300 600.0 1.417 1.417 0.697 0.000 -0.000 -0.000 3/24300 610.0 1.394 1.394 0.685 0.000 -0.000 -0.000 3/24300 620.0 1.371 1.371 0.674 0.000 -0.000 -0.000 3/24300 630.0 1.349 1.349 0.663 0.000 -0.000 -0.000 3/24300 640.0 1.328 1.328 0.653 0.000 -0.000 -0.000 3/24300 650.0 1.308 1.308 0.643 0.000 -0.000 -0.000 3/24300 660.0 1.288 1.288 0.633 0.000 -0.000 -0.000 3/24300 670.0 1.269 1.269 0.624 0.000 -0.000 -0.000 3/24300 680.0 1.251 1.251 0.615 0.000 -0.000 -0.000 3/24300 690.0 1.233 1.233 0.606 0.000 -0.000 -0.000 3/24300 700.0 1.215 1.215 0.597 0.000 -0.000 -0.000 3/24300 710.0 1.198 1.198 0.589 0.000 -0.000 -0.000 3/24300 720.0 1.181 1.181 0.581 0.000 -0.000 -0.000 3/24300 730.0 1.165 1.165 0.573 0.000 -0.000 -0.000 3/24300 740.0 1.150 1.150 0.565 0.000 -0.000 -0.000 3/24300 750.0 1.134 1.134 0.558 0.000 -0.000 -0.000 3/24300 760.0 1.119 1.119 0.550 0.000 -0.000 -0.000 3/24300 770.0 1.105 1.105 0.543 0.000 -0.000 -0.000 3/24300 780.0 1.091 1.091 0.536 0.000 -0.000 -0.000 3/24300 790.0 1.077 1.077 0.529 0.000 -0.000 -0.000 3/24300 800.0 1.064 1.064 0.523 0.000 -0.000 -0.000 3/24300 810.0 1.050 1.050 0.516 0.000 -0.000 -0.000 3/24300 820.0 1.038 1.038 0.510 0.000 -0.000 -0.000 3/24300 830.0 1.025 1.025 0.504 0.000 -0.000 -0.000 3/24300 840.0 1.013 1.013 0.498 0.000 -0.000 -0.000 3/24300 850.0 1.001 1.001 0.492 0.000 -0.000 -0.000 3/24300 860.0 0.990 0.990 0.486 0.000 -0.000 -0.000 3/24300 870.0 0.978 0.978 0.481 0.000 -0.000 -0.000 3/24300 880.0 0.967 0.967 0.475 0.000 -0.000 -0.000 3/24300 890.0 0.956 0.956 0.470 0.000 -0.000 -0.000 3/24300 900.0 0.946 0.946 0.465 0.000 -0.000 -0.000 3/24300 910.0 0.935 0.935 0.460 0.000 -0.000 -0.000 3/24300 920.0 0.925 0.925 0.455 0.000 -0.000 -0.000 3/24300 930.0 0.915 0.915 0.450 0.000 -0.000 -0.000 3/24300 940.0 0.906 0.906 0.445 0.000 -0.000 -0.000 3/24300 950.0 0.896 0.896 0.440 0.000 -0.000 -0.000 3/24300 960.0 0.887 0.887 0.436 0.000 -0.000 -0.000 3/24300 970.0 0.878 0.878 0.431 0.000 -0.000 -0.000 3/24300 980.0 0.869 0.869 0.427 0.000 -0.000 -0.000 3/24300 990.0 0.860 0.860 0.423 0.000 -0.000 -0.000 3/24300 1000.0 0.851 0.851 0.418 0.000 -0.000 -0.000 3/24300 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:20:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|